Entering Link 1 = C:\G09W\l1.exe PID= 420. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 18-Mar-2013 ****************************************** %NoSave %chk=E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- diels_opt --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. 0. 0. C 0. 0. 1.44955 H 1.00562 0. -0.45856 H 1.00562 0.00048 1.90811 C -1.08432 0.00084 -0.77867 H -1.0125 0.00068 -1.874 H -2.10759 0.00092 -0.38151 C -1.08783 -0.00734 2.22484 H -1.016 -0.00747 3.32017 H -2.1111 -0.00779 1.82768 C -1.92626 -1.84142 0.07992 H -2.96817 -2.02368 -0.08166 H -1.38149 -2.75436 -0.04124 C -1.94171 -1.86304 1.40799 H -1.39807 -2.76576 1.59363 H -2.99012 -2.05048 1.51096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1052 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1052 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3359 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0977 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0976 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3283 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5128 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.6829 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.8043 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.5128 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.4768 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 120.0095 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.9311 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.1043 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 94.7425 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.9646 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 114.4785 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 60.1373 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 121.725 calculate D2E/DX2 analytically ! ! A14 A(2,8,10) 123.3095 calculate D2E/DX2 analytically ! ! A15 A(2,8,14) 96.0391 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.9646 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 113.3156 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 60.2301 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 117.1519 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 118.3875 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 114.0964 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 97.868 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 96.0416 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.6698 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 116.7446 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 119.4935 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 100.4448 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 96.3417 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0275 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -179.6134 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -179.928 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.431 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.9933 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -0.0446 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -57.2002 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 0.0534 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -179.998 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 122.8464 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) 179.962 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) -0.4034 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,14) 57.7317 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) 0.3392 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) 179.9739 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,14) -121.8911 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 161.5516 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -63.7817 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) 48.104 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -70.0666 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 64.6002 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 176.4858 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 35.7967 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 170.4635 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -77.6508 calculate D2E/DX2 analytically ! ! D26 D(2,8,14,11) -47.6371 calculate D2E/DX2 analytically ! ! D27 D(2,8,14,15) 66.3847 calculate D2E/DX2 analytically ! ! D28 D(2,8,14,16) -158.0648 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -176.0552 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -62.0333 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 73.5172 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 77.5095 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -168.4687 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -32.9182 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) -0.3267 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -124.2875 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 124.5187 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -124.8312 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 111.208 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0142 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 124.4975 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.5367 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -110.6571 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.449549 3 1 0 1.005625 0.000000 -0.458561 4 1 0 1.005625 0.000483 1.908110 5 6 0 -1.084322 0.000842 -0.778675 6 1 0 -1.012495 0.000677 -1.874003 7 1 0 -2.107594 0.000921 -0.381513 8 6 0 -1.087831 -0.007339 2.224843 9 1 0 -1.016004 -0.007475 3.320172 10 1 0 -2.111102 -0.007785 1.827681 11 6 0 -1.926263 -1.841425 0.079922 12 1 0 -2.968171 -2.023681 -0.081665 13 1 0 -1.381493 -2.754356 -0.041245 14 6 0 -1.941709 -1.863044 1.407988 15 1 0 -1.398074 -2.765761 1.593632 16 1 0 -2.990119 -2.050482 1.510957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449549 0.000000 3 H 1.105242 2.156888 0.000000 4 H 2.156888 1.105242 2.366671 0.000000 5 C 1.334950 2.478051 2.114321 3.403923 0.000000 6 H 2.130032 3.474356 2.465012 4.286862 1.097681 7 H 2.141846 2.791906 3.114172 3.864518 1.097644 8 C 2.476562 1.335856 3.403420 2.117295 3.003531 9 H 3.472155 2.128743 4.285540 2.465961 4.099424 10 H 2.792352 2.144714 3.865352 3.117775 2.801329 11 C 2.666031 2.996200 3.503823 3.915464 2.200000 12 H 3.593326 3.905117 4.475309 4.883390 2.851912 13 H 3.081672 3.423079 3.668646 4.133698 2.867618 14 C 3.037037 2.691262 3.954960 3.522730 2.998446 15 H 3.484782 3.102387 4.199845 3.678148 3.657919 16 H 3.927885 3.626163 4.904024 4.508898 3.616961 6 7 8 9 10 6 H 0.000000 7 H 1.851154 0.000000 8 C 4.099547 2.798763 0.000000 9 H 5.194183 3.859288 1.097681 0.000000 10 H 3.861279 2.209214 1.097644 1.851153 0.000000 11 C 2.836571 1.907889 2.944066 3.832905 2.539894 12 H 3.336940 2.220251 3.594620 4.410050 2.905857 13 H 3.329470 2.869591 3.573163 4.356382 3.401304 14 C 3.886947 2.589246 2.200000 2.820730 1.909666 15 H 4.452678 3.472627 2.846677 3.276440 2.858255 16 H 4.424501 2.927208 2.881452 3.368126 2.246241 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.328331 1.816176 1.791244 0.000000 15 H 1.850594 2.412987 1.635000 1.070000 0.000000 16 H 1.795370 1.592999 2.343597 1.070000 1.747303 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 1.289274 -0.643314 0.288116 2 6 0 1.190730 0.802861 0.280470 3 1 0 2.019470 -1.049362 1.011648 4 1 0 1.858922 1.311822 0.998827 5 6 0 0.589089 -1.475610 -0.485908 6 1 0 0.713362 -2.564722 -0.428509 7 1 0 -0.149143 -1.131716 -1.221824 8 6 0 0.376606 1.520369 -0.498565 9 1 0 0.351973 2.616817 -0.452743 10 1 0 -0.308000 1.071763 -1.229926 11 6 0 -1.372998 -0.745137 0.189832 12 1 0 -2.216692 -0.967866 -0.429419 13 1 0 -1.639452 -0.879310 1.217402 14 6 0 -1.489493 0.578073 0.186819 15 1 0 -1.770283 0.750399 1.204837 16 1 0 -2.359401 0.618718 -0.434879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3527907 3.7686660 2.3453898 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 142.2421929681 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) = 0.282226789192 A.U. after 15 cycles Convg = 0.4917D-08 -V/T = 1.0132 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=1.66D-02 Max=1.21D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.19D-03 Max=3.61D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.27D-04 Max=5.72D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.37D-04 Max=1.17D-03 LinEq1: Iter= 4 NonCon= 48 RMS=2.43D-05 Max=1.56D-04 LinEq1: Iter= 5 NonCon= 29 RMS=3.29D-06 Max=2.27D-05 LinEq1: Iter= 6 NonCon= 0 RMS=6.45D-07 Max=6.18D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 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 -- -1.38619 -1.25408 -1.12811 -0.88574 -0.76109 Alpha occ. eigenvalues -- -0.67724 -0.62768 -0.60960 -0.54447 -0.50883 Alpha occ. eigenvalues -- -0.50445 -0.45047 -0.44559 -0.42971 -0.40298 Alpha occ. eigenvalues -- -0.33837 -0.31493 Alpha virt. eigenvalues -- 0.00417 0.03110 0.10162 0.14339 0.15169 Alpha virt. eigenvalues -- 0.15347 0.16331 0.16886 0.17448 0.17479 Alpha virt. eigenvalues -- 0.18972 0.19544 0.19666 0.21108 0.21335 Alpha virt. eigenvalues -- 0.21816 0.22624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150268 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.883240 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.882653 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146976 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888701 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865124 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151277 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.889205 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864710 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256586 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907129 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.900318 0.000000 0.000000 0.000000 14 C 0.000000 4.255979 0.000000 0.000000 15 H 0.000000 0.000000 0.900772 0.000000 16 H 0.000000 0.000000 0.000000 0.908162 Mulliken atomic charges: 1 1 C -0.148899 2 C -0.150268 3 H 0.116760 4 H 0.117347 5 C -0.146976 6 H 0.111299 7 H 0.134876 8 C -0.151277 9 H 0.110795 10 H 0.135290 11 C -0.256586 12 H 0.092871 13 H 0.099682 14 C -0.255979 15 H 0.099228 16 H 0.091838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032139 2 C -0.032920 5 C 0.099199 8 C 0.094808 11 C -0.064033 14 C -0.064914 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.148899 2 C -0.150268 3 H 0.116760 4 H 0.117347 5 C -0.146976 6 H 0.111299 7 H 0.134876 8 C -0.151277 9 H 0.110795 10 H 0.135290 11 C -0.256586 12 H 0.092871 13 H 0.099682 14 C -0.255979 15 H 0.099228 16 H 0.091838 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032139 2 C -0.032920 3 H 0.000000 4 H 0.000000 5 C 0.099199 6 H 0.000000 7 H 0.000000 8 C 0.094808 9 H 0.000000 10 H 0.000000 11 C -0.064033 12 H 0.000000 13 H 0.000000 14 C -0.064914 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= -1.0271 Y= -0.1018 Z= 0.1421 Tot= 1.0418 N-N= 1.422421929681D+02 E-N=-2.399532564775D+02 KE=-2.142762674182D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.519 -1.424 63.652 9.783 0.934 27.213 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 0.027278959 0.007811680 0.039125978 2 6 0.025597404 0.006963300 -0.038710684 3 1 -0.000068102 -0.000346728 -0.000035361 4 1 -0.000374393 -0.000175727 0.000163081 5 6 -0.020642196 -0.010119119 -0.012160483 6 1 0.000037570 -0.002369649 -0.000356332 7 1 -0.005871963 0.021535860 -0.002442378 8 6 -0.019511644 -0.009359204 0.013364398 9 1 -0.000082811 -0.002120378 0.000462881 10 1 -0.005626417 0.021632140 0.002538240 11 6 -0.000659852 -0.028257917 -0.063665292 12 1 -0.035010981 0.021560437 -0.066940644 13 1 0.042057594 -0.013208348 -0.067871871 14 6 -0.005057284 -0.024563186 0.065012739 15 1 0.037484580 -0.008999285 0.063164650 16 1 -0.039550464 0.020016125 0.068351078 ------------------------------------------------------------------- Cartesian Forces: Max 0.068351078 RMS 0.029377060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.204193942 RMS 0.029817766 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 --- -0.04239 -0.00300 -0.00204 0.00201 0.00669 Eigenvalues --- 0.00921 0.01841 0.01883 0.02053 0.02377 Eigenvalues --- 0.02870 0.03111 0.03392 0.03501 0.03801 Eigenvalues --- 0.04160 0.04878 0.04927 0.06206 0.06908 Eigenvalues --- 0.07600 0.08333 0.10923 0.12031 0.12123 Eigenvalues --- 0.12618 0.14471 0.14577 0.34613 0.34692 Eigenvalues --- 0.34877 0.35611 0.37286 0.37332 0.38054 Eigenvalues --- 0.39227 0.41239 0.41355 0.45424 0.72910 Eigenvalues --- 0.75149 0.95204 Eigenvectors required to have negative eigenvalues: R11 R8 A18 D6 D12 1 0.54557 0.53953 -0.21801 -0.21781 0.21692 A12 D15 D9 R1 D10 1 -0.21405 0.14361 -0.14292 0.10808 0.09857 RFO step: Lambda0=4.698823633D-04 Lambda=-1.32786310D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.06109758 RMS(Int)= 0.00406906 Iteration 2 RMS(Cart)= 0.00366534 RMS(Int)= 0.00232685 Iteration 3 RMS(Cart)= 0.00002237 RMS(Int)= 0.00232675 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00232675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73925 -0.02986 0.00000 -0.02792 -0.02757 2.71168 R2 2.08860 -0.00005 0.00000 0.00050 0.00050 2.08911 R3 2.52269 0.02688 0.00000 0.01340 0.01404 2.53673 R4 2.08860 -0.00027 0.00000 -0.00092 -0.00092 2.08769 R5 2.52440 0.02622 0.00000 0.01944 0.01922 2.54362 R6 2.07432 0.00036 0.00000 0.00169 0.00169 2.07601 R7 2.07425 0.00459 0.00000 -0.00062 -0.00062 2.07363 R8 4.15740 0.01639 0.00000 0.08289 0.08331 4.24070 R9 2.07432 0.00046 0.00000 -0.00158 -0.00158 2.07273 R10 2.07425 0.00432 0.00000 0.00606 0.00606 2.08031 R11 4.15740 0.01710 0.00000 -0.09781 -0.09849 4.05891 R12 2.02201 0.04053 0.00000 0.02210 0.02210 2.04411 R13 2.02201 0.04037 0.00000 0.02223 0.02223 2.04424 R14 2.51018 0.20419 0.00000 0.04729 0.04691 2.55710 R15 2.02201 0.03760 0.00000 0.01450 0.01450 2.03651 R16 2.02201 0.04182 0.00000 0.01718 0.01718 2.03919 A1 1.99863 -0.00112 0.00000 0.00478 0.00527 2.00390 A2 2.19358 0.00235 0.00000 0.00059 -0.00041 2.19317 A3 2.09098 -0.00124 0.00000 -0.00537 -0.00488 2.08609 A4 1.99863 -0.00167 0.00000 0.01140 0.01236 2.01098 A5 2.18998 0.00402 0.00000 -0.01124 -0.01319 2.17679 A6 2.09456 -0.00233 0.00000 -0.00021 0.00075 2.09531 A7 2.12810 -0.00401 0.00000 -0.01349 -0.01321 2.11488 A8 2.14858 0.00987 0.00000 0.02567 0.02536 2.17394 A9 1.65357 0.01645 0.00000 0.00496 0.00488 1.65845 A10 2.00651 -0.00585 0.00000 -0.01218 -0.01216 1.99435 A11 1.99803 -0.01732 0.00000 0.00834 0.00819 2.00622 A12 1.04959 0.01592 0.00000 -0.00717 -0.00678 1.04282 A13 2.12450 -0.00429 0.00000 0.00477 0.00483 2.12933 A14 2.15216 0.00977 0.00000 -0.00710 -0.01068 2.14148 A15 1.67620 0.01571 0.00000 -0.00214 -0.00292 1.67328 A16 2.00651 -0.00556 0.00000 0.00197 0.00349 2.01000 A17 1.97773 -0.01637 0.00000 -0.03812 -0.03784 1.93989 A18 1.05121 0.01589 0.00000 0.09701 0.09791 1.14913 A19 2.04469 -0.02880 0.00000 0.00602 0.00673 2.05142 A20 2.06625 -0.03062 0.00000 0.01641 0.01709 2.08334 A21 1.99136 -0.02956 0.00000 -0.08532 -0.08634 1.90502 A22 1.91063 0.01745 0.00000 -0.00988 -0.01105 1.89958 A23 1.70812 0.04876 0.00000 0.03474 0.03496 1.74308 A24 1.67624 0.05035 0.00000 0.04185 0.04231 1.71855 A25 1.93155 -0.02324 0.00000 0.06489 0.06610 1.99765 A26 2.03758 -0.02721 0.00000 -0.10225 -0.10795 1.92963 A27 2.08556 -0.02876 0.00000 -0.11438 -0.12050 1.96505 A28 1.75309 0.04184 0.00000 0.06977 0.07322 1.82632 A29 1.68148 0.04666 0.00000 0.07406 0.07916 1.76064 A30 1.91063 0.01592 0.00000 0.07930 0.06501 1.97564 D1 0.00048 -0.00027 0.00000 -0.05370 -0.05400 -0.05352 D2 -3.13485 -0.00482 0.00000 -0.04487 -0.04511 3.10323 D3 -3.14034 0.00419 0.00000 -0.06072 -0.06105 3.08180 D4 0.00752 -0.00035 0.00000 -0.05189 -0.05216 -0.04464 D5 -3.14148 -0.00858 0.00000 -0.00057 -0.00070 3.14101 D6 -0.00078 0.00872 0.00000 -0.00626 -0.00640 -0.00718 D7 -0.99833 -0.01968 0.00000 0.00729 0.00698 -0.99135 D8 0.00093 -0.00389 0.00000 -0.00795 -0.00806 -0.00712 D9 -3.14156 0.01340 0.00000 -0.01364 -0.01376 3.12787 D10 2.14407 -0.01499 0.00000 -0.00008 -0.00038 2.14370 D11 3.14093 0.00829 0.00000 -0.00995 -0.01029 3.13064 D12 -0.00704 -0.00891 0.00000 -0.08157 -0.08157 -0.08861 D13 1.00761 0.01898 0.00000 0.03823 0.03793 1.04554 D14 0.00592 0.00351 0.00000 -0.00071 -0.00103 0.00489 D15 3.14114 -0.01368 0.00000 -0.07233 -0.07232 3.06882 D16 -2.12740 0.01420 0.00000 0.04747 0.04718 -2.08022 D17 2.81961 0.02187 0.00000 0.02484 0.02463 2.84424 D18 -1.11320 -0.02350 0.00000 0.03633 0.03631 -1.07689 D19 0.83957 -0.00023 0.00000 0.03864 0.03789 0.87746 D20 -1.22289 0.01964 0.00000 0.01583 0.01585 -1.20705 D21 1.12749 -0.02572 0.00000 0.02732 0.02752 1.15501 D22 3.08026 -0.00246 0.00000 0.02963 0.02910 3.10936 D23 0.62477 0.02569 0.00000 -0.00484 -0.00478 0.61999 D24 2.97515 -0.01967 0.00000 0.00666 0.00689 2.98204 D25 -1.35526 0.00359 0.00000 0.00896 0.00848 -1.34679 D26 -0.83142 0.00159 0.00000 0.01688 0.01703 -0.81439 D27 1.15863 0.02142 0.00000 0.08830 0.08383 1.24246 D28 -2.75875 -0.02426 0.00000 -0.05771 -0.05301 -2.81176 D29 -3.07274 0.00453 0.00000 0.03075 0.03025 -3.04250 D30 -1.08269 0.02437 0.00000 0.10216 0.09704 -0.98564 D31 1.28312 -0.02131 0.00000 -0.04385 -0.03980 1.24332 D32 1.35280 -0.00101 0.00000 -0.01670 -0.01516 1.33764 D33 -2.94033 0.01882 0.00000 0.05471 0.05164 -2.88870 D34 -0.57453 -0.02686 0.00000 -0.09130 -0.08520 -0.65973 D35 -0.00570 -0.00070 0.00000 -0.04187 -0.04151 -0.04721 D36 -2.16923 0.01799 0.00000 0.00647 0.00722 -2.16200 D37 2.17326 -0.01769 0.00000 -0.10671 -0.10621 2.06705 D38 -2.17872 0.01665 0.00000 -0.03067 -0.03029 -2.20900 D39 1.94095 0.03534 0.00000 0.01767 0.01844 1.95939 D40 0.00025 -0.00034 0.00000 -0.09551 -0.09499 -0.09474 D41 2.17289 -0.01871 0.00000 -0.03415 -0.03483 2.13806 D42 0.00937 -0.00002 0.00000 0.01419 0.01390 0.02327 D43 -1.93133 -0.03570 0.00000 -0.09899 -0.09954 -2.03087 Item Value Threshold Converged? Maximum Force 0.204194 0.000450 NO RMS Force 0.029818 0.000300 NO Maximum Displacement 0.220146 0.001800 NO RMS Displacement 0.062273 0.001200 NO Predicted change in Energy=-4.635138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002206 0.018441 0.006215 2 6 0 0.004354 -0.033153 1.440230 3 1 0 0.998964 0.051566 -0.461448 4 1 0 1.005244 -0.087148 1.904763 5 6 0 -1.096171 0.021866 -0.771738 6 1 0 -1.015294 0.063733 -1.866532 7 1 0 -2.126598 -0.021364 -0.396959 8 6 0 -1.098205 -0.036434 2.212328 9 1 0 -1.041429 -0.087146 3.306526 10 1 0 -2.112433 0.082836 1.801247 11 6 0 -1.923016 -1.898435 0.043544 12 1 0 -2.967458 -2.111305 -0.140563 13 1 0 -1.354860 -2.811788 -0.071334 14 6 0 -1.933203 -1.838854 1.395351 15 1 0 -1.362334 -2.696996 1.710128 16 1 0 -2.989285 -1.934246 1.595435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434957 0.000000 3 H 1.105508 2.147744 0.000000 4 H 2.151880 1.104757 2.370282 0.000000 5 C 1.342380 2.471231 2.118196 3.404627 0.000000 6 H 2.129690 3.461754 2.455940 4.281122 1.098575 7 H 2.162678 2.813603 3.127078 3.887247 1.097318 8 C 2.463972 1.346025 3.399256 2.126421 2.984636 9 H 3.461674 2.140010 4.287199 2.480688 4.080088 10 H 2.771163 2.150483 3.847280 3.124023 2.767085 11 C 2.713912 3.024031 3.549013 3.914027 2.244083 12 H 3.653777 3.955919 4.529182 4.905399 2.906977 13 H 3.137815 3.442833 3.727127 4.110805 2.930371 14 C 3.017945 2.648905 3.952087 3.458677 2.976436 15 H 3.482365 3.006117 4.224461 3.529110 3.690895 16 H 3.906565 3.549665 4.907174 4.411771 3.607459 6 7 8 9 10 6 H 0.000000 7 H 1.844419 0.000000 8 C 4.080932 2.804675 0.000000 9 H 5.175323 3.859757 1.096843 0.000000 10 H 3.828404 2.200720 1.100851 1.855211 0.000000 11 C 2.884866 1.938784 2.975061 3.834712 2.655341 12 H 3.394217 2.267298 3.651752 4.437255 3.052204 13 H 3.406855 2.913430 3.603273 4.351075 3.529777 14 C 3.886164 2.559892 2.147881 2.741593 1.972250 15 H 4.531507 3.490404 2.720397 3.076164 2.880697 16 H 4.458001 2.893610 2.749261 3.183356 2.209038 11 12 13 14 15 11 C 0.000000 12 H 1.081697 0.000000 13 H 1.081764 1.759529 0.000000 14 C 1.353158 1.871616 1.852632 0.000000 15 H 1.931208 2.518832 1.785173 1.077675 0.000000 16 H 1.883236 1.745140 2.493901 1.079094 1.800531 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 1.314011 -0.605856 0.281165 2 6 0 1.160753 0.820765 0.300267 3 1 0 2.069199 -1.000838 0.985316 4 1 0 1.774716 1.350168 1.050779 5 6 0 0.625811 -1.456514 -0.496490 6 1 0 0.803961 -2.539594 -0.451015 7 1 0 -0.149029 -1.156609 -1.213278 8 6 0 0.331265 1.513547 -0.502096 9 1 0 0.241967 2.605118 -0.442402 10 1 0 -0.249570 1.039757 -1.308338 11 6 0 -1.392616 -0.797927 0.230232 12 1 0 -2.251834 -1.064353 -0.370461 13 1 0 -1.645752 -0.918940 1.274976 14 6 0 -1.470735 0.551214 0.161305 15 1 0 -1.718553 0.861244 1.163228 16 1 0 -2.286036 0.672668 -0.535098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3344887 3.7586289 2.3512344 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 141.9296991584 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) = 0.236042425905 A.U. after 14 cycles Convg = 0.6689D-08 -V/T = 1.0110 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 0.020093856 0.007076543 0.026313002 2 6 0.018733593 0.007621797 -0.025863509 3 1 -0.000306854 -0.000468644 -0.000496913 4 1 -0.000512091 -0.000458512 0.000516498 5 6 -0.015769713 -0.013212030 -0.010111063 6 1 0.000240857 -0.002664108 -0.000318342 7 1 -0.004388902 0.020396376 -0.000505578 8 6 -0.018245543 -0.010619251 0.005467882 9 1 0.000169015 -0.002144739 0.000221601 10 1 -0.002033883 0.020158010 0.003077747 11 6 -0.003954192 -0.038129753 -0.020271313 12 1 -0.023009994 0.019510514 -0.053933597 13 1 0.033949923 -0.004598394 -0.053675942 14 6 -0.010284202 -0.027656193 0.032051281 15 1 0.027185213 0.002765469 0.046904359 16 1 -0.021867082 0.022422917 0.050623887 ------------------------------------------------------------------- Cartesian Forces: Max 0.053933597 RMS 0.021523499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.134036855 RMS 0.021202804 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 --- -0.04223 -0.00250 -0.00010 0.00456 0.00668 Eigenvalues --- 0.00924 0.01840 0.01894 0.02052 0.02382 Eigenvalues --- 0.02869 0.03109 0.03384 0.03501 0.03796 Eigenvalues --- 0.04151 0.04877 0.04926 0.06281 0.06895 Eigenvalues --- 0.07596 0.08315 0.10908 0.12030 0.12118 Eigenvalues --- 0.12547 0.14405 0.14566 0.34612 0.34692 Eigenvalues --- 0.34873 0.35611 0.37286 0.37332 0.38053 Eigenvalues --- 0.39226 0.41225 0.41353 0.45379 0.72898 Eigenvalues --- 0.75121 0.94747 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A18 D12 1 -0.54379 -0.54153 0.21967 0.21657 -0.21491 A12 D9 D15 R1 D10 1 0.21377 0.14562 -0.14180 -0.10784 -0.09931 RFO step: Lambda0=2.839645170D-04 Lambda=-9.58952999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.07475244 RMS(Int)= 0.00454551 Iteration 2 RMS(Cart)= 0.00433546 RMS(Int)= 0.00213959 Iteration 3 RMS(Cart)= 0.00001387 RMS(Int)= 0.00213954 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00213954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71168 -0.02074 0.00000 -0.02413 -0.02325 2.68843 R2 2.08911 -0.00008 0.00000 0.00017 0.00017 2.08928 R3 2.53673 0.01853 0.00000 0.01559 0.01678 2.55351 R4 2.08769 -0.00022 0.00000 -0.00182 -0.00182 2.08587 R5 2.54362 0.01817 0.00000 0.02006 0.01980 2.56342 R6 2.07601 0.00023 0.00000 0.00121 0.00121 2.07722 R7 2.07363 0.00315 0.00000 0.00004 0.00004 2.07367 R8 4.24070 0.01302 0.00000 0.05894 0.05822 4.29893 R9 2.07273 0.00033 0.00000 -0.00104 -0.00104 2.07169 R10 2.08031 0.00291 0.00000 0.00466 0.00466 2.08497 R11 4.05891 0.01165 0.00000 -0.07812 -0.07808 3.98082 R12 2.04411 0.02756 0.00000 0.01562 0.01562 2.05973 R13 2.04424 0.02741 0.00000 0.01472 0.01472 2.05896 R14 2.55710 0.13404 0.00000 0.03048 0.02979 2.58689 R15 2.03651 0.02590 0.00000 0.01734 0.01734 2.05385 R16 2.03919 0.02881 0.00000 0.02028 0.02028 2.05948 A1 2.00390 0.00019 0.00000 0.01032 0.01024 2.01414 A2 2.19317 0.00084 0.00000 -0.00546 -0.00545 2.18773 A3 2.08609 -0.00102 0.00000 -0.00495 -0.00501 2.08109 A4 2.01098 -0.00005 0.00000 0.01618 0.01682 2.02780 A5 2.17679 0.00158 0.00000 -0.01790 -0.01935 2.15744 A6 2.09531 -0.00151 0.00000 0.00147 0.00209 2.09740 A7 2.11488 -0.00320 0.00000 -0.00892 -0.00862 2.10626 A8 2.17394 0.00787 0.00000 0.02202 0.02206 2.19600 A9 1.65845 0.01125 0.00000 -0.02759 -0.02874 1.62971 A10 1.99435 -0.00459 0.00000 -0.01307 -0.01342 1.98093 A11 2.00622 -0.01328 0.00000 0.02276 0.02387 2.03008 A12 1.04282 0.01453 0.00000 0.02599 0.02623 1.06905 A13 2.12933 -0.00307 0.00000 0.00165 0.00170 2.13103 A14 2.14148 0.00562 0.00000 -0.01336 -0.02071 2.12077 A15 1.67328 0.00959 0.00000 0.02538 0.02553 1.69880 A16 2.01000 -0.00343 0.00000 0.00556 0.00881 2.01881 A17 1.93989 -0.01146 0.00000 -0.07131 -0.07153 1.86836 A18 1.14913 0.01468 0.00000 0.12552 0.12759 1.27672 A19 2.05142 -0.02284 0.00000 -0.09394 -0.09452 1.95689 A20 2.08334 -0.02477 0.00000 -0.08124 -0.08351 1.99984 A21 1.90502 -0.01978 0.00000 -0.00253 -0.00445 1.90057 A22 1.89958 0.01443 0.00000 0.06935 0.05718 1.95676 A23 1.74308 0.03558 0.00000 0.07742 0.07809 1.82116 A24 1.71855 0.03828 0.00000 0.09272 0.09424 1.81279 A25 1.99765 -0.01586 0.00000 -0.02074 -0.02351 1.97414 A26 1.92963 -0.02389 0.00000 -0.05780 -0.05621 1.87342 A27 1.96505 -0.02586 0.00000 -0.05027 -0.05012 1.91493 A28 1.82632 0.03279 0.00000 0.05902 0.05810 1.88442 A29 1.76064 0.03621 0.00000 0.06425 0.06489 1.82553 A30 1.97564 0.00550 0.00000 0.02402 0.01806 1.99370 D1 -0.05352 -0.00083 0.00000 -0.06160 -0.06111 -0.11463 D2 3.10323 -0.00285 0.00000 -0.04165 -0.04078 3.06244 D3 3.08180 0.00119 0.00000 -0.07833 -0.07820 3.00360 D4 -0.04464 -0.00083 0.00000 -0.05838 -0.05787 -0.10251 D5 3.14101 -0.00519 0.00000 0.01826 0.01877 -3.12340 D6 -0.00718 0.00936 0.00000 0.02509 0.02505 0.01787 D7 -0.99135 -0.01489 0.00000 0.02120 0.02272 -0.96863 D8 -0.00712 -0.00308 0.00000 0.00086 0.00114 -0.00598 D9 3.12787 0.01147 0.00000 0.00769 0.00742 3.13528 D10 2.14370 -0.01278 0.00000 0.00380 0.00509 2.14879 D11 3.13064 0.00446 0.00000 -0.01136 -0.01165 3.11898 D12 -0.08861 -0.00993 0.00000 -0.11149 -0.11110 -0.19971 D13 1.04554 0.01302 0.00000 0.05873 0.05850 1.10403 D14 0.00489 0.00233 0.00000 0.00938 0.00934 0.01423 D15 3.06882 -0.01206 0.00000 -0.09075 -0.09010 2.97872 D16 -2.08022 0.01089 0.00000 0.07947 0.07949 -2.00073 D17 2.84424 0.01890 0.00000 0.13875 0.13697 2.98120 D18 -1.07689 -0.01876 0.00000 0.02831 0.03091 -1.04599 D19 0.87746 0.00116 0.00000 0.09768 0.09750 0.97496 D20 -1.20705 0.01618 0.00000 0.12067 0.11860 -1.08845 D21 1.15501 -0.02149 0.00000 0.01023 0.01254 1.16755 D22 3.10936 -0.00156 0.00000 0.07960 0.07914 -3.09469 D23 0.61999 0.02180 0.00000 0.10252 0.10067 0.72066 D24 2.98204 -0.01586 0.00000 -0.00791 -0.00539 2.97666 D25 -1.34679 0.00406 0.00000 0.06145 0.06121 -1.28558 D26 -0.81439 -0.00012 0.00000 0.06751 0.06683 -0.74756 D27 1.24246 0.01442 0.00000 0.08831 0.08671 1.32917 D28 -2.81176 -0.01826 0.00000 0.03343 0.03338 -2.77838 D29 -3.04250 0.00289 0.00000 0.08174 0.08080 -2.96169 D30 -0.98564 0.01743 0.00000 0.10255 0.10068 -0.88496 D31 1.24332 -0.01525 0.00000 0.04767 0.04735 1.29066 D32 1.33764 -0.00090 0.00000 0.01923 0.02268 1.36032 D33 -2.88870 0.01363 0.00000 0.04004 0.04256 -2.84614 D34 -0.65973 -0.01904 0.00000 -0.01484 -0.01077 -0.67051 D35 -0.04721 -0.00013 0.00000 -0.11073 -0.10982 -0.15703 D36 -2.16200 0.01614 0.00000 -0.06758 -0.06539 -2.22739 D37 2.06705 -0.01581 0.00000 -0.14015 -0.14100 1.92605 D38 -2.20900 0.01578 0.00000 -0.04325 -0.04053 -2.24953 D39 1.95939 0.03206 0.00000 -0.00010 0.00389 1.96329 D40 -0.09474 0.00011 0.00000 -0.07267 -0.07171 -0.16646 D41 2.13806 -0.01657 0.00000 -0.15541 -0.15698 1.98108 D42 0.02327 -0.00029 0.00000 -0.11225 -0.11255 -0.08928 D43 -2.03087 -0.03225 0.00000 -0.18482 -0.18816 -2.21903 Item Value Threshold Converged? Maximum Force 0.134037 0.000450 NO RMS Force 0.021203 0.000300 NO Maximum Displacement 0.295586 0.001800 NO RMS Displacement 0.075275 0.001200 NO Predicted change in Energy=-4.386841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014106 0.031448 -0.001982 2 6 0 0.010742 -0.076086 1.416385 3 1 0 0.975913 0.091252 -0.490483 4 1 0 1.005440 -0.202240 1.877932 5 6 0 -1.128587 0.038447 -0.766042 6 1 0 -1.057679 0.108338 -1.860739 7 1 0 -2.160393 -0.021563 -0.397363 8 6 0 -1.103873 -0.070818 2.189497 9 1 0 -1.057156 -0.176124 3.279717 10 1 0 -2.090057 0.203266 1.777636 11 6 0 -1.877807 -1.939394 0.071789 12 1 0 -2.896264 -2.160816 -0.247180 13 1 0 -1.205938 -2.782366 -0.086696 14 6 0 -1.963261 -1.839680 1.434397 15 1 0 -1.418144 -2.674752 1.866545 16 1 0 -3.032759 -1.847336 1.643779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422655 0.000000 3 H 1.105598 2.143760 0.000000 4 H 2.151315 1.103795 2.386713 0.000000 5 C 1.351261 2.464585 2.123121 3.406259 0.000000 6 H 2.133058 3.451823 2.452221 4.281422 1.099216 7 H 2.183045 2.829573 3.139715 3.902833 1.097337 8 C 2.449619 1.356501 3.396185 2.136245 2.957661 9 H 3.449723 2.149981 4.291768 2.493990 4.052075 10 H 2.739732 2.149859 3.815374 3.123554 2.724313 11 C 2.713493 2.974303 3.547308 3.820075 2.274894 12 H 3.629460 3.945153 4.486063 4.855452 2.868912 13 H 3.056991 3.326186 3.630592 3.925176 2.902495 14 C 3.059986 2.647127 4.009041 3.419228 3.010975 15 H 3.575784 2.999571 4.351766 3.462254 3.791543 16 H 3.917987 3.528730 4.937879 4.366717 3.604064 6 7 8 9 10 6 H 0.000000 7 H 1.836933 0.000000 8 C 4.054460 2.794728 0.000000 9 H 5.148321 3.842127 1.096290 0.000000 10 H 3.783198 2.187719 1.103318 1.862007 0.000000 11 C 2.932658 1.994501 2.928351 3.751452 2.746991 12 H 3.336620 2.267259 3.676704 4.445259 3.215390 13 H 3.394906 2.937607 3.541746 4.259973 3.629242 14 C 3.933546 2.588389 2.106561 2.644551 2.075457 15 H 4.665638 3.565897 2.642638 2.893183 2.956748 16 H 4.472947 2.874148 2.678512 3.061413 2.260879 11 12 13 14 15 11 C 0.000000 12 H 1.089965 0.000000 13 H 1.089554 1.808116 0.000000 14 C 1.368922 1.949699 1.943173 0.000000 15 H 1.993286 2.629981 1.967680 1.086853 0.000000 16 H 1.952829 1.921621 2.684418 1.089828 1.827901 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 1.410109 -0.371199 0.275047 2 6 0 0.987111 0.986219 0.324403 3 1 0 2.233952 -0.636537 0.962960 4 1 0 1.439573 1.608921 1.115531 5 6 0 0.872032 -1.329616 -0.510966 6 1 0 1.249023 -2.361536 -0.474984 7 1 0 0.051073 -1.188370 -1.225266 8 6 0 0.053396 1.512492 -0.507047 9 1 0 -0.269354 2.557613 -0.433513 10 1 0 -0.302141 0.963898 -1.395837 11 6 0 -1.230532 -0.995548 0.290762 12 1 0 -1.979743 -1.542604 -0.281460 13 1 0 -1.337150 -1.154297 1.363403 14 6 0 -1.566628 0.320295 0.118880 15 1 0 -1.903254 0.708253 1.076700 16 1 0 -2.334900 0.308801 -0.654005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3492627 3.7383239 2.3720636 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 141.7429289894 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) = 0.192385600097 A.U. after 15 cycles Convg = 0.3271D-08 -V/T = 1.0090 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 0.012278203 0.006417019 0.014274716 2 6 0.012796779 0.007268965 -0.014276054 3 1 -0.000516153 -0.000771243 -0.000653986 4 1 -0.000549531 -0.000333015 0.000448840 5 6 -0.010041792 -0.015635482 -0.005383072 6 1 0.000697965 -0.002853325 -0.000182315 7 1 -0.002512841 0.018676984 0.001580630 8 6 -0.016974267 -0.010529238 0.000022971 9 1 0.000235023 -0.001551523 0.000102604 10 1 0.000721258 0.015183723 0.004138818 11 6 -0.004308675 -0.041945254 0.000164087 12 1 -0.008370226 0.018139982 -0.039878662 13 1 0.024177277 0.005827773 -0.037281469 14 6 -0.015255327 -0.027590843 0.009270660 15 1 0.018031498 0.009113124 0.033212674 16 1 -0.010409192 0.020582352 0.034439558 ------------------------------------------------------------------- Cartesian Forces: Max 0.041945254 RMS 0.016003479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080444458 RMS 0.014148227 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 --- -0.04224 -0.00280 0.00298 0.00545 0.00666 Eigenvalues --- 0.00922 0.01839 0.01906 0.02049 0.02469 Eigenvalues --- 0.02912 0.03097 0.03381 0.03525 0.03774 Eigenvalues --- 0.04163 0.04875 0.04923 0.06182 0.06892 Eigenvalues --- 0.07591 0.08303 0.10825 0.12028 0.12077 Eigenvalues --- 0.12304 0.14305 0.14527 0.34608 0.34691 Eigenvalues --- 0.34858 0.35609 0.37286 0.37332 0.38053 Eigenvalues --- 0.39225 0.41225 0.41350 0.45226 0.72855 Eigenvalues --- 0.75011 0.94055 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A18 D12 1 -0.54538 -0.54166 0.22060 0.21814 -0.21428 A12 D9 D15 R1 D43 1 0.21205 0.14806 -0.14118 -0.10775 0.10101 RFO step: Lambda0=1.299221534D-05 Lambda=-6.72648766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.06378865 RMS(Int)= 0.00435694 Iteration 2 RMS(Cart)= 0.00383631 RMS(Int)= 0.00247747 Iteration 3 RMS(Cart)= 0.00001443 RMS(Int)= 0.00247743 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00247743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68843 -0.01217 0.00000 -0.00842 -0.00849 2.67993 R2 2.08928 -0.00021 0.00000 -0.00161 -0.00161 2.08767 R3 2.55351 0.00976 0.00000 0.01111 0.01101 2.56452 R4 2.08587 -0.00027 0.00000 -0.00011 -0.00011 2.08576 R5 2.56342 0.01184 0.00000 0.00645 0.00644 2.56986 R6 2.07722 0.00005 0.00000 -0.00130 -0.00130 2.07592 R7 2.07367 0.00187 0.00000 0.00338 0.00338 2.07704 R8 4.29893 0.00723 0.00000 -0.08511 -0.08545 4.21347 R9 2.07169 0.00026 0.00000 0.00159 0.00159 2.07327 R10 2.08497 0.00158 0.00000 -0.00197 -0.00197 2.08300 R11 3.98082 0.00661 0.00000 0.09300 0.09340 4.07422 R12 2.05973 0.01581 0.00000 0.00375 0.00375 2.06349 R13 2.05896 0.01582 0.00000 0.00437 0.00437 2.06332 R14 2.58689 0.08044 0.00000 0.00407 0.00418 2.59106 R15 2.05385 0.01525 0.00000 0.00794 0.00794 2.06179 R16 2.05948 0.01669 0.00000 0.00999 0.00999 2.06947 A1 2.01414 0.00105 0.00000 0.00971 0.00950 2.02364 A2 2.18773 -0.00045 0.00000 -0.00945 -0.00927 2.17846 A3 2.08109 -0.00060 0.00000 -0.00063 -0.00079 2.08030 A4 2.02780 0.00038 0.00000 0.00040 0.00008 2.02788 A5 2.15744 0.00061 0.00000 0.00606 0.00654 2.16398 A6 2.09740 -0.00099 0.00000 -0.00695 -0.00725 2.09015 A7 2.10626 -0.00220 0.00000 0.00505 0.00353 2.10980 A8 2.19600 0.00513 0.00000 -0.00470 -0.00823 2.18776 A9 1.62971 0.00647 0.00000 -0.01446 -0.01566 1.61405 A10 1.98093 -0.00293 0.00000 -0.00033 0.00229 1.98322 A11 2.03008 -0.00931 0.00000 -0.04611 -0.04529 1.98479 A12 1.06905 0.01242 0.00000 0.12061 0.12166 1.19071 A13 2.13103 -0.00228 0.00000 -0.00935 -0.00970 2.12133 A14 2.12077 0.00267 0.00000 0.02324 0.02334 2.14411 A15 1.69880 0.00615 0.00000 0.00753 0.00700 1.70580 A16 2.01881 -0.00193 0.00000 -0.01384 -0.01354 2.00527 A17 1.86836 -0.00752 0.00000 0.01835 0.01915 1.88751 A18 1.27672 0.01121 0.00000 -0.02334 -0.02345 1.25327 A19 1.95689 -0.01854 0.00000 -0.12098 -0.12369 1.83321 A20 1.99984 -0.02058 0.00000 -0.10416 -0.10766 1.89218 A21 1.90057 -0.01233 0.00000 0.03749 0.03773 1.93830 A22 1.95676 0.00601 0.00000 0.05869 0.04109 1.99785 A23 1.82116 0.02524 0.00000 0.07837 0.07912 1.90028 A24 1.81279 0.02790 0.00000 0.08740 0.08890 1.90169 A25 1.97414 -0.00956 0.00000 -0.05027 -0.05154 1.92260 A26 1.87342 -0.01803 0.00000 -0.03847 -0.03713 1.83629 A27 1.91493 -0.02015 0.00000 -0.01186 -0.01074 1.90419 A28 1.88442 0.02265 0.00000 0.04609 0.04486 1.92928 A29 1.82553 0.02527 0.00000 0.04542 0.04453 1.87006 A30 1.99370 0.00115 0.00000 0.01013 0.00761 2.00131 D1 -0.11463 -0.00017 0.00000 0.03952 0.03972 -0.07491 D2 3.06244 -0.00029 0.00000 0.05575 0.05663 3.11907 D3 3.00360 0.00017 0.00000 0.02036 0.01977 3.02337 D4 -0.10251 0.00004 0.00000 0.03659 0.03668 -0.06583 D5 -3.12340 -0.00226 0.00000 0.02091 0.02215 -3.10124 D6 0.01787 0.00932 0.00000 0.10129 0.10187 0.11974 D7 -0.96863 -0.01007 0.00000 -0.04529 -0.04393 -1.01255 D8 -0.00598 -0.00189 0.00000 0.00119 0.00172 -0.00426 D9 3.13528 0.00969 0.00000 0.08157 0.08144 -3.06646 D10 2.14879 -0.00970 0.00000 -0.06501 -0.06436 2.08443 D11 3.11898 0.00206 0.00000 -0.00964 -0.01041 3.10857 D12 -0.19971 -0.00887 0.00000 -0.01067 -0.01105 -0.21076 D13 1.10403 0.00789 0.00000 -0.03434 -0.03546 1.06857 D14 0.01423 0.00190 0.00000 0.00705 0.00691 0.02114 D15 2.97872 -0.00903 0.00000 0.00602 0.00627 2.98499 D16 -2.00073 0.00773 0.00000 -0.01764 -0.01814 -2.01886 D17 2.98120 0.01403 0.00000 0.12778 0.12455 3.10575 D18 -1.04599 -0.01304 0.00000 0.00585 0.01149 -1.03449 D19 0.97496 0.00125 0.00000 0.07801 0.07928 1.05425 D20 -1.08845 0.01154 0.00000 0.10381 0.10076 -0.98769 D21 1.16755 -0.01553 0.00000 -0.01813 -0.01229 1.15526 D22 -3.09469 -0.00124 0.00000 0.05404 0.05549 -3.03919 D23 0.72066 0.01682 0.00000 0.16921 0.16287 0.88353 D24 2.97666 -0.01025 0.00000 0.04727 0.04981 3.02647 D25 -1.28558 0.00404 0.00000 0.11944 0.11760 -1.16798 D26 -0.74756 -0.00086 0.00000 0.06288 0.06190 -0.68566 D27 1.32917 0.00961 0.00000 0.06472 0.06476 1.39394 D28 -2.77838 -0.01336 0.00000 0.04471 0.04453 -2.73386 D29 -2.96169 0.00167 0.00000 0.06254 0.06161 -2.90008 D30 -0.88496 0.01214 0.00000 0.06437 0.06447 -0.82049 D31 1.29066 -0.01083 0.00000 0.04437 0.04424 1.33490 D32 1.36032 -0.00011 0.00000 0.08581 0.08526 1.44558 D33 -2.84614 0.01036 0.00000 0.08764 0.08812 -2.75801 D34 -0.67051 -0.01261 0.00000 0.06764 0.06789 -0.60262 D35 -0.15703 0.00095 0.00000 -0.07486 -0.07493 -0.23196 D36 -2.22739 0.01410 0.00000 -0.02732 -0.02652 -2.25392 D37 1.92605 -0.01258 0.00000 -0.08743 -0.08876 1.83729 D38 -2.24953 0.01495 0.00000 0.00527 0.00735 -2.24218 D39 1.96329 0.02810 0.00000 0.05281 0.05576 2.01904 D40 -0.16646 0.00142 0.00000 -0.00730 -0.00648 -0.17293 D41 1.98108 -0.01379 0.00000 -0.12876 -0.12999 1.85110 D42 -0.08928 -0.00064 0.00000 -0.08123 -0.08158 -0.17086 D43 -2.21903 -0.02732 0.00000 -0.14134 -0.14381 -2.36284 Item Value Threshold Converged? Maximum Force 0.080444 0.000450 NO RMS Force 0.014148 0.000300 NO Maximum Displacement 0.247219 0.001800 NO RMS Displacement 0.064249 0.001200 NO Predicted change in Energy=-2.840906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026740 0.000986 -0.005786 2 6 0 0.011578 -0.070450 1.410055 3 1 0 0.953081 0.009239 -0.516030 4 1 0 1.010574 -0.185010 1.865152 5 6 0 -1.161049 0.009879 -0.750737 6 1 0 -1.114788 0.029111 -1.848124 7 1 0 -2.183409 0.070406 -0.351757 8 6 0 -1.094156 -0.065124 2.201687 9 1 0 -1.019356 -0.152920 3.292736 10 1 0 -2.098429 0.187962 1.824333 11 6 0 -1.840098 -1.942830 0.084288 12 1 0 -2.812279 -2.125886 -0.378003 13 1 0 -1.082933 -2.696449 -0.141384 14 6 0 -2.002401 -1.867571 1.443698 15 1 0 -1.474033 -2.684150 1.938088 16 1 0 -3.079492 -1.835618 1.638976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418160 0.000000 3 H 1.104747 2.145363 0.000000 4 H 2.147330 1.103734 2.389784 0.000000 5 C 1.357088 2.459783 2.127118 3.405408 0.000000 6 H 2.139824 3.448818 2.459868 4.283857 1.098530 7 H 2.185346 2.818119 3.141385 3.896338 1.099123 8 C 2.452893 1.359910 3.403335 2.134833 2.954134 9 H 3.448075 2.148049 4.292261 2.481862 4.049230 10 H 2.770594 2.165764 3.849800 3.131561 2.746158 11 C 2.659850 2.948249 3.460174 3.793117 2.229674 12 H 3.524395 3.923791 4.330791 4.838693 2.725250 13 H 2.900015 3.240492 3.406826 3.836181 2.775181 14 C 3.081517 2.699423 4.012210 3.476586 3.008029 15 H 3.617079 3.052422 4.378118 3.524810 3.819101 16 H 3.923984 3.566922 4.930435 4.416367 3.577292 6 7 8 9 10 6 H 0.000000 7 H 1.839232 0.000000 8 C 4.050960 2.779373 0.000000 9 H 5.144967 3.832391 1.097129 0.000000 10 H 3.805224 2.180919 1.102277 1.853863 0.000000 11 C 2.854618 2.088329 2.926703 3.764510 2.763109 12 H 3.112354 2.284702 3.722027 4.536683 3.273188 13 H 3.216000 2.985095 3.523348 4.273963 3.635259 14 C 3.901455 2.648051 2.155985 2.706538 2.092683 15 H 4.671856 3.651599 2.659528 2.906704 2.941401 16 H 4.415557 2.898087 2.718980 3.132181 2.256484 11 12 13 14 15 11 C 0.000000 12 H 1.091952 0.000000 13 H 1.091864 1.836346 0.000000 14 C 1.371132 2.010279 2.011205 0.000000 15 H 2.029811 2.732551 2.115966 1.091053 0.000000 16 H 1.991142 2.055204 2.810153 1.095115 1.840373 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 1.391016 -0.391903 0.273554 2 6 0 1.008055 0.972696 0.322438 3 1 0 2.179904 -0.698271 0.983667 4 1 0 1.479296 1.582887 1.112267 5 6 0 0.828860 -1.325955 -0.534663 6 1 0 1.151070 -2.375333 -0.492786 7 1 0 0.087924 -1.123639 -1.320890 8 6 0 0.073397 1.529650 -0.493388 9 1 0 -0.214434 2.584259 -0.400403 10 1 0 -0.324034 1.017069 -1.384636 11 6 0 -1.203341 -0.977129 0.313822 12 1 0 -1.863301 -1.639502 -0.250157 13 1 0 -1.168684 -1.179254 1.386255 14 6 0 -1.603165 0.319654 0.117614 15 1 0 -1.947620 0.759961 1.054565 16 1 0 -2.349058 0.309742 -0.684147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3093537 3.7613810 2.3814026 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 141.6225209232 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) = 0.164429276004 A.U. after 14 cycles Convg = 0.4503D-08 -V/T = 1.0077 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 0.006447034 0.006624168 0.007221991 2 6 0.006365880 0.005982416 -0.006073302 3 1 -0.000315732 -0.000880805 -0.000516369 4 1 -0.000367526 -0.000210815 0.000582681 5 6 -0.007175381 -0.011965795 -0.000517502 6 1 0.000760977 -0.002738295 -0.000028748 7 1 0.000202393 0.015374789 0.000989657 8 6 -0.010040193 -0.006974901 -0.000946449 9 1 0.000275823 -0.002363629 -0.000234167 10 1 0.001767768 0.013598202 0.002361758 11 6 -0.005008502 -0.041788460 0.003184410 12 1 -0.001733019 0.017656240 -0.028660500 13 1 0.017247450 0.009689456 -0.025119151 14 6 -0.017287515 -0.032095753 -0.005001451 15 1 0.014039341 0.012135143 0.026032490 16 1 -0.005178799 0.017958039 0.026724651 ------------------------------------------------------------------- Cartesian Forces: Max 0.041788460 RMS 0.013246184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051882245 RMS 0.010287658 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 --- -0.04223 -0.00137 0.00557 0.00623 0.00848 Eigenvalues --- 0.01015 0.01824 0.01904 0.02066 0.02363 Eigenvalues --- 0.02884 0.03100 0.03358 0.03518 0.03786 Eigenvalues --- 0.04114 0.04873 0.04921 0.05907 0.06910 Eigenvalues --- 0.07587 0.08286 0.10757 0.11785 0.12022 Eigenvalues --- 0.12155 0.14231 0.14505 0.34603 0.34690 Eigenvalues --- 0.34846 0.35609 0.37286 0.37332 0.38054 Eigenvalues --- 0.39225 0.41217 0.41345 0.45140 0.72847 Eigenvalues --- 0.74929 0.93848 Eigenvectors required to have negative eigenvalues: R11 R8 A18 D12 D6 1 -0.55873 -0.52499 0.22439 -0.21527 0.20253 A12 D15 D9 D43 R1 1 0.19374 -0.14574 0.13462 0.12713 -0.10783 RFO step: Lambda0=7.738639493D-04 Lambda=-5.24762597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.05768013 RMS(Int)= 0.00395192 Iteration 2 RMS(Cart)= 0.00300239 RMS(Int)= 0.00272766 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00272765 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00272765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67993 -0.00736 0.00000 -0.00785 -0.00713 2.67281 R2 2.08767 -0.00005 0.00000 -0.00192 -0.00192 2.08575 R3 2.56452 0.00444 0.00000 0.01110 0.01121 2.57573 R4 2.08576 -0.00007 0.00000 0.00003 0.00003 2.08578 R5 2.56986 0.00411 0.00000 0.00449 0.00519 2.57505 R6 2.07592 0.00001 0.00000 -0.00091 -0.00091 2.07501 R7 2.07704 0.00102 0.00000 0.00195 0.00195 2.07899 R8 4.21347 0.00658 0.00000 -0.09110 -0.09112 4.12236 R9 2.07327 -0.00002 0.00000 -0.00008 -0.00008 2.07319 R10 2.08300 0.00070 0.00000 -0.00073 -0.00073 2.08227 R11 4.07422 0.00776 0.00000 0.04642 0.04597 4.12019 R12 2.06349 0.01072 0.00000 0.00563 0.00563 2.06912 R13 2.06332 0.01046 0.00000 0.00749 0.00749 2.07082 R14 2.59106 0.05188 0.00000 0.00231 0.00150 2.59257 R15 2.06179 0.00951 0.00000 -0.00050 -0.00050 2.06129 R16 2.06947 0.01038 0.00000 0.00108 0.00108 2.07055 A1 2.02364 0.00092 0.00000 0.01354 0.01400 2.03763 A2 2.17846 -0.00062 0.00000 -0.01845 -0.01966 2.15880 A3 2.08030 -0.00032 0.00000 0.00378 0.00412 2.08441 A4 2.02788 0.00075 0.00000 0.00770 0.00783 2.03571 A5 2.16398 -0.00014 0.00000 -0.00741 -0.00793 2.15605 A6 2.09015 -0.00063 0.00000 -0.00120 -0.00098 2.08917 A7 2.10980 -0.00153 0.00000 0.00054 -0.00011 2.10968 A8 2.18776 0.00232 0.00000 -0.01508 -0.02267 2.16509 A9 1.61405 0.00458 0.00000 0.01947 0.01966 1.63370 A10 1.98322 -0.00134 0.00000 0.00873 0.01336 1.99658 A11 1.98479 -0.00757 0.00000 -0.08579 -0.08660 1.89819 A12 1.19071 0.01027 0.00000 0.13304 0.13646 1.32718 A13 2.12133 -0.00180 0.00000 -0.00186 -0.00152 2.11981 A14 2.14411 0.00176 0.00000 0.00873 0.00839 2.15249 A15 1.70580 0.00463 0.00000 -0.02281 -0.02225 1.68355 A16 2.00527 -0.00119 0.00000 -0.00679 -0.00682 1.99845 A17 1.88751 -0.00620 0.00000 0.02418 0.02419 1.91170 A18 1.25327 0.00932 0.00000 0.00224 0.00190 1.25517 A19 1.83321 -0.01486 0.00000 -0.02321 -0.02230 1.81091 A20 1.89218 -0.01572 0.00000 0.02182 0.02276 1.91494 A21 1.93830 -0.00973 0.00000 -0.06657 -0.06801 1.87028 A22 1.99785 -0.00054 0.00000 0.00615 0.00527 2.00312 A23 1.90028 0.01859 0.00000 0.03024 0.02933 1.92961 A24 1.90169 0.02011 0.00000 0.02573 0.02557 1.92726 A25 1.92260 -0.00601 0.00000 0.05066 0.05034 1.97294 A26 1.83629 -0.01507 0.00000 -0.12682 -0.12827 1.70802 A27 1.90419 -0.01651 0.00000 -0.10840 -0.11034 1.79384 A28 1.92928 0.01726 0.00000 0.07882 0.07871 2.00798 A29 1.87006 0.01877 0.00000 0.07500 0.07542 1.94548 A30 2.00131 -0.00006 0.00000 0.02733 0.00933 2.01064 D1 -0.07491 -0.00031 0.00000 0.03754 0.03698 -0.03793 D2 3.11907 0.00016 0.00000 0.05797 0.05716 -3.10695 D3 3.02337 -0.00091 0.00000 0.00698 0.00632 3.02969 D4 -0.06583 -0.00043 0.00000 0.02741 0.02650 -0.03933 D5 -3.10124 -0.00085 0.00000 0.01955 0.01951 -3.08173 D6 0.11974 0.00828 0.00000 0.11484 0.11416 0.23390 D7 -1.01255 -0.00748 0.00000 -0.07178 -0.07255 -1.08510 D8 -0.00426 -0.00143 0.00000 -0.01172 -0.01172 -0.01599 D9 -3.06646 0.00770 0.00000 0.08357 0.08293 -2.98353 D10 2.08443 -0.00806 0.00000 -0.10305 -0.10378 1.98065 D11 3.10857 0.00049 0.00000 -0.03586 -0.03563 3.07294 D12 -0.21076 -0.00831 0.00000 -0.03600 -0.03598 -0.24674 D13 1.06857 0.00563 0.00000 -0.04823 -0.04861 1.01996 D14 0.02114 0.00094 0.00000 -0.01498 -0.01511 0.00603 D15 2.98499 -0.00785 0.00000 -0.01512 -0.01545 2.96954 D16 -2.01886 0.00609 0.00000 -0.02735 -0.02808 -2.04695 D17 3.10575 0.00940 0.00000 0.04338 0.04517 -3.13227 D18 -1.03449 -0.00809 0.00000 0.04909 0.05058 -0.98392 D19 1.05425 0.00082 0.00000 0.05443 0.05465 1.10890 D20 -0.98769 0.00748 0.00000 0.02370 0.02597 -0.96172 D21 1.15526 -0.01001 0.00000 0.02941 0.03137 1.18663 D22 -3.03919 -0.00110 0.00000 0.03474 0.03545 -3.00374 D23 0.88353 0.01156 0.00000 0.10248 0.09925 0.98278 D24 3.02647 -0.00593 0.00000 0.10820 0.10466 3.13113 D25 -1.16798 0.00298 0.00000 0.11353 0.10874 -1.05924 D26 -0.68566 -0.00113 0.00000 0.03177 0.03232 -0.65334 D27 1.39394 0.00759 0.00000 0.07867 0.07412 1.46806 D28 -2.73386 -0.01063 0.00000 -0.02434 -0.01883 -2.75269 D29 -2.90008 0.00112 0.00000 0.03550 0.03566 -2.86442 D30 -0.82049 0.00983 0.00000 0.08240 0.07747 -0.74302 D31 1.33490 -0.00838 0.00000 -0.02062 -0.01548 1.31942 D32 1.44558 -0.00110 0.00000 0.04777 0.04792 1.49350 D33 -2.75801 0.00761 0.00000 0.09467 0.08972 -2.66829 D34 -0.60262 -0.01060 0.00000 -0.00835 -0.00322 -0.60584 D35 -0.23196 0.00102 0.00000 -0.04133 -0.04142 -0.27338 D36 -2.25392 0.01279 0.00000 0.03681 0.03841 -2.21551 D37 1.83729 -0.01110 0.00000 -0.09949 -0.10029 1.73700 D38 -2.24218 0.01352 0.00000 0.00618 0.00645 -2.23573 D39 2.01904 0.02529 0.00000 0.08432 0.08628 2.10532 D40 -0.17293 0.00140 0.00000 -0.05197 -0.05242 -0.22535 D41 1.85110 -0.01154 0.00000 -0.03873 -0.03955 1.81155 D42 -0.17086 0.00023 0.00000 0.03941 0.04027 -0.13059 D43 -2.36284 -0.02366 0.00000 -0.09688 -0.09842 -2.46126 Item Value Threshold Converged? Maximum Force 0.051882 0.000450 NO RMS Force 0.010288 0.000300 NO Maximum Displacement 0.190064 0.001800 NO RMS Displacement 0.058127 0.001200 NO Predicted change in Energy=-2.077466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037945 -0.022034 0.008683 2 6 0 0.011043 -0.064977 1.421570 3 1 0 0.928295 -0.061892 -0.523307 4 1 0 1.009765 -0.172296 1.879065 5 6 0 -1.197382 -0.019679 -0.707921 6 1 0 -1.181417 -0.041804 -1.805630 7 1 0 -2.190929 0.161189 -0.271474 8 6 0 -1.097797 -0.063813 2.213599 9 1 0 -1.022816 -0.162014 3.303707 10 1 0 -2.104000 0.194439 1.846148 11 6 0 -1.815158 -1.979507 0.024325 12 1 0 -2.771661 -2.155736 -0.478580 13 1 0 -1.037140 -2.718877 -0.196719 14 6 0 -1.996989 -1.866417 1.379438 15 1 0 -1.453493 -2.596311 1.980841 16 1 0 -3.056305 -1.748696 1.633449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414388 0.000000 3 H 1.103731 2.150328 0.000000 4 H 2.149093 1.103750 2.406287 0.000000 5 C 1.363020 2.448893 2.134097 3.404010 0.000000 6 H 2.144680 3.440541 2.468935 4.288972 1.098048 7 H 2.178853 2.786797 3.137315 3.870462 1.100152 8 C 2.446771 1.362658 3.405247 2.136703 2.923549 9 H 3.441910 2.149586 4.296847 2.482155 4.017946 10 H 2.773395 2.172779 3.856791 3.135460 2.718652 11 C 2.643943 2.992112 3.391709 3.832266 2.181458 12 H 3.501902 3.965513 4.251572 4.877675 2.663398 13 H 2.883322 3.280356 3.321020 3.870888 2.751849 14 C 3.019698 2.697991 3.928618 3.487154 2.899462 15 H 3.538374 2.977466 4.285669 3.457434 3.732836 16 H 3.838193 3.505486 4.834661 4.367870 3.453564 6 7 8 9 10 6 H 0.000000 7 H 1.847689 0.000000 8 C 4.020159 2.724179 0.000000 9 H 5.113211 3.775032 1.097087 0.000000 10 H 3.773918 2.119667 1.101889 1.849458 0.000000 11 C 2.739536 2.193464 2.996233 3.832157 2.851055 12 H 2.959501 2.397558 3.798130 4.619425 3.372456 13 H 3.126680 3.103482 3.586458 4.334828 3.714688 14 C 3.760190 2.621891 2.180310 2.748966 2.115750 15 H 4.575685 3.636007 2.567926 2.803794 2.868726 16 H 4.272698 2.832890 2.647860 3.072849 2.174374 11 12 13 14 15 11 C 0.000000 12 H 1.094929 0.000000 13 H 1.095828 1.845301 0.000000 14 C 1.371927 2.033730 2.032798 0.000000 15 H 2.083075 2.824965 2.220392 1.090788 0.000000 16 H 2.045238 2.169648 2.892713 1.095687 1.846115 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 1.166134 -0.814479 0.270957 2 6 0 1.283560 0.593633 0.333615 3 1 0 1.758064 -1.395218 0.999369 4 1 0 1.929478 1.001380 1.130355 5 6 0 0.312954 -1.465378 -0.569422 6 1 0 0.218782 -2.559004 -0.540713 7 1 0 -0.203692 -0.986838 -1.414650 8 6 0 0.586833 1.443680 -0.471885 9 1 0 0.656004 2.531974 -0.351751 10 1 0 0.052061 1.117028 -1.378238 11 6 0 -1.467028 -0.584075 0.332647 12 1 0 -2.292346 -1.022372 -0.237982 13 1 0 -1.484213 -0.802597 1.406329 14 6 0 -1.400241 0.769723 0.120627 15 1 0 -1.504920 1.383200 1.016455 16 1 0 -2.022489 1.073822 -0.728408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2925206 3.8136511 2.4151597 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 141.7950519256 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) = 0.145396514174 A.U. after 15 cycles Convg = 0.5510D-08 -V/T = 1.0068 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 0.005094713 0.006207708 0.004247780 2 6 0.004040426 0.005480603 -0.003418997 3 1 -0.000331986 -0.000695629 -0.000156324 4 1 -0.000465510 -0.000285217 0.000370090 5 6 -0.005504139 -0.010559583 -0.000234808 6 1 0.000304106 -0.002084921 0.000079608 7 1 0.001042776 0.010646550 -0.000617317 8 6 -0.006969811 -0.005445359 -0.002975809 9 1 0.000468020 -0.002500458 -0.000263726 10 1 0.002374576 0.012733658 0.002023194 11 6 -0.005956683 -0.035970208 0.009646627 12 1 0.001060288 0.016569692 -0.023208592 13 1 0.013337543 0.010560654 -0.020602148 14 6 -0.017231612 -0.029033837 0.001112904 15 1 0.011098775 0.010749685 0.016740059 16 1 -0.002361481 0.013626662 0.017257460 ------------------------------------------------------------------- Cartesian Forces: Max 0.035970208 RMS 0.010962078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036810038 RMS 0.007707437 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 --- -0.04162 -0.00016 0.00545 0.00673 0.00904 Eigenvalues --- 0.01628 0.01899 0.01955 0.02062 0.02512 Eigenvalues --- 0.02956 0.03089 0.03463 0.03506 0.03775 Eigenvalues --- 0.04125 0.04874 0.04921 0.05881 0.06906 Eigenvalues --- 0.07678 0.08260 0.10656 0.11312 0.12008 Eigenvalues --- 0.12119 0.14161 0.14483 0.34597 0.34689 Eigenvalues --- 0.34831 0.35608 0.37286 0.37332 0.38054 Eigenvalues --- 0.39224 0.41210 0.41351 0.45049 0.72813 Eigenvalues --- 0.74751 0.93736 Eigenvectors required to have negative eigenvalues: R11 R8 A18 D12 D6 1 -0.55832 -0.52247 0.22478 -0.21677 0.19548 A12 D15 D43 D9 D39 1 0.18809 -0.14858 0.13858 0.12864 -0.11908 RFO step: Lambda0=8.211706840D-04 Lambda=-3.90168453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.06165291 RMS(Int)= 0.00371002 Iteration 2 RMS(Cart)= 0.00343696 RMS(Int)= 0.00176687 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00176684 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00176684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67281 -0.00492 0.00000 -0.00960 -0.00964 2.66316 R2 2.08575 -0.00019 0.00000 -0.00219 -0.00219 2.08356 R3 2.57573 0.00319 0.00000 0.00968 0.00955 2.58529 R4 2.08578 -0.00024 0.00000 -0.00071 -0.00071 2.08507 R5 2.57505 0.00225 0.00000 0.00144 0.00151 2.57656 R6 2.07501 -0.00003 0.00000 -0.00187 -0.00187 2.07314 R7 2.07899 0.00056 0.00000 0.00371 0.00371 2.08269 R8 4.12236 0.00435 0.00000 -0.14238 -0.14247 3.97989 R9 2.07319 -0.00001 0.00000 0.00054 0.00054 2.07374 R10 2.08227 0.00014 0.00000 -0.00335 -0.00335 2.07891 R11 4.12019 0.00789 0.00000 0.09800 0.09813 4.21832 R12 2.06912 0.00707 0.00000 0.00081 0.00081 2.06993 R13 2.07082 0.00650 0.00000 0.00086 0.00086 2.07167 R14 2.59257 0.03681 0.00000 0.00703 0.00705 2.59962 R15 2.06129 0.00757 0.00000 0.00447 0.00447 2.06576 R16 2.07055 0.00775 0.00000 0.00433 0.00433 2.07488 A1 2.03763 0.00058 0.00000 0.01254 0.01217 2.04981 A2 2.15880 -0.00056 0.00000 -0.01891 -0.01913 2.13967 A3 2.08441 -0.00009 0.00000 0.00352 0.00317 2.08758 A4 2.03571 0.00028 0.00000 0.00519 0.00492 2.04063 A5 2.15605 0.00034 0.00000 -0.00444 -0.00420 2.15185 A6 2.08917 -0.00067 0.00000 -0.00209 -0.00229 2.08688 A7 2.10968 -0.00102 0.00000 0.00476 0.00332 2.11301 A8 2.16509 0.00079 0.00000 -0.03188 -0.03659 2.12850 A9 1.63370 0.00343 0.00000 0.00467 0.00431 1.63801 A10 1.99658 -0.00065 0.00000 0.01386 0.01617 2.01275 A11 1.89819 -0.00541 0.00000 -0.06649 -0.06571 1.83248 A12 1.32718 0.00729 0.00000 0.13583 0.13828 1.46546 A13 2.11981 -0.00151 0.00000 -0.00918 -0.00939 2.11042 A14 2.15249 0.00125 0.00000 0.00931 0.00938 2.16187 A15 1.68355 0.00383 0.00000 0.00832 0.00852 1.69207 A16 1.99845 -0.00084 0.00000 -0.00061 -0.00049 1.99797 A17 1.91170 -0.00519 0.00000 -0.01297 -0.01269 1.89900 A18 1.25517 0.00823 0.00000 0.01091 0.01038 1.26554 A19 1.81091 -0.01287 0.00000 -0.11089 -0.11193 1.69898 A20 1.91494 -0.01398 0.00000 -0.07881 -0.08044 1.83450 A21 1.87028 -0.00440 0.00000 0.04116 0.04158 1.91186 A22 2.00312 -0.00037 0.00000 0.01944 0.00783 2.01095 A23 1.92961 0.01392 0.00000 0.06097 0.06086 1.99047 A24 1.92726 0.01499 0.00000 0.05737 0.05735 1.98460 A25 1.97294 -0.00686 0.00000 -0.06455 -0.06512 1.90782 A26 1.70802 -0.00941 0.00000 -0.01313 -0.01260 1.69542 A27 1.79384 -0.01050 0.00000 0.01964 0.01994 1.81378 A28 2.00798 0.01109 0.00000 0.02140 0.02024 2.02823 A29 1.94548 0.01264 0.00000 0.01467 0.01445 1.95994 A30 2.01064 -0.00339 0.00000 0.01129 0.01079 2.02142 D1 -0.03793 -0.00056 0.00000 0.04359 0.04348 0.00555 D2 -3.10695 0.00027 0.00000 0.06513 0.06528 -3.04167 D3 3.02969 -0.00179 0.00000 -0.00121 -0.00185 3.02784 D4 -0.03933 -0.00096 0.00000 0.02033 0.01995 -0.01938 D5 -3.08173 0.00006 0.00000 0.03819 0.03885 -3.04288 D6 0.23390 0.00658 0.00000 0.13356 0.13290 0.36680 D7 -1.08510 -0.00450 0.00000 -0.03769 -0.03659 -1.12169 D8 -0.01599 -0.00118 0.00000 -0.00742 -0.00709 -0.02308 D9 -2.98353 0.00534 0.00000 0.08795 0.08695 -2.89658 D10 1.98065 -0.00574 0.00000 -0.08330 -0.08254 1.89811 D11 3.07294 -0.00019 0.00000 -0.03958 -0.03985 3.03309 D12 -0.24674 -0.00815 0.00000 -0.04315 -0.04347 -0.29021 D13 1.01996 0.00413 0.00000 -0.02543 -0.02612 0.99384 D14 0.00603 0.00063 0.00000 -0.01770 -0.01778 -0.01175 D15 2.96954 -0.00733 0.00000 -0.02126 -0.02141 2.94813 D16 -2.04695 0.00495 0.00000 -0.00354 -0.00405 -2.05100 D17 -3.13227 0.00834 0.00000 0.09901 0.09719 -3.03508 D18 -0.98392 -0.00701 0.00000 0.01549 0.02004 -0.96387 D19 1.10890 0.00055 0.00000 0.06445 0.06583 1.17473 D20 -0.96172 0.00711 0.00000 0.08586 0.08395 -0.87777 D21 1.18663 -0.00824 0.00000 0.00233 0.00680 1.19343 D22 -3.00374 -0.00068 0.00000 0.05129 0.05259 -2.95115 D23 0.98278 0.00909 0.00000 0.14582 0.14031 1.12309 D24 3.13113 -0.00626 0.00000 0.06230 0.06317 -3.08889 D25 -1.05924 0.00130 0.00000 0.11126 0.10895 -0.95029 D26 -0.65334 -0.00078 0.00000 0.02711 0.02638 -0.62697 D27 1.46806 0.00375 0.00000 0.01708 0.01739 1.48545 D28 -2.75269 -0.00590 0.00000 0.03020 0.03013 -2.72255 D29 -2.86442 0.00102 0.00000 0.03841 0.03770 -2.82672 D30 -0.74302 0.00555 0.00000 0.02839 0.02872 -0.71431 D31 1.31942 -0.00409 0.00000 0.04151 0.04146 1.36088 D32 1.49350 -0.00131 0.00000 0.03346 0.03292 1.52642 D33 -2.66829 0.00322 0.00000 0.02343 0.02393 -2.64435 D34 -0.60584 -0.00642 0.00000 0.03655 0.03668 -0.56917 D35 -0.27338 0.00096 0.00000 -0.04569 -0.04574 -0.31912 D36 -2.21551 0.01046 0.00000 0.00045 0.00062 -2.21489 D37 1.73700 -0.00834 0.00000 -0.05232 -0.05273 1.68427 D38 -2.23573 0.01162 0.00000 0.03280 0.03388 -2.20185 D39 2.10532 0.02112 0.00000 0.07894 0.08025 2.18557 D40 -0.22535 0.00232 0.00000 0.02617 0.02689 -0.19846 D41 1.81155 -0.01010 0.00000 -0.08366 -0.08416 1.72738 D42 -0.13059 -0.00060 0.00000 -0.03751 -0.03780 -0.16839 D43 -2.46126 -0.01940 0.00000 -0.09029 -0.09115 -2.55242 Item Value Threshold Converged? Maximum Force 0.036810 0.000450 NO RMS Force 0.007707 0.000300 NO Maximum Displacement 0.210503 0.001800 NO RMS Displacement 0.061648 0.001200 NO Predicted change in Energy=-1.507566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049194 -0.048212 0.007681 2 6 0 0.012732 -0.051637 1.415601 3 1 0 0.900681 -0.148891 -0.543013 4 1 0 1.012744 -0.149887 1.871402 5 6 0 -1.232952 -0.063657 -0.677965 6 1 0 -1.252842 -0.153198 -1.771181 7 1 0 -2.180026 0.256259 -0.213897 8 6 0 -1.092960 -0.048411 2.213382 9 1 0 -1.003071 -0.153195 3.302037 10 1 0 -2.101046 0.218334 1.862868 11 6 0 -1.784411 -1.967190 0.034755 12 1 0 -2.685950 -2.089331 -0.575260 13 1 0 -0.948355 -2.624853 -0.230431 14 6 0 -2.027565 -1.899519 1.387063 15 1 0 -1.486327 -2.615304 2.011321 16 1 0 -3.095386 -1.779735 1.612827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409285 0.000000 3 H 1.102571 2.152692 0.000000 4 H 2.147442 1.103374 2.417015 0.000000 5 C 1.368075 2.436163 2.139595 3.398508 0.000000 6 H 2.150382 3.430389 2.479128 4.289674 1.097057 7 H 2.163850 2.749227 3.124616 3.834998 1.102114 8 C 2.440197 1.363459 3.403295 2.135706 2.894774 9 H 3.431280 2.144950 4.290536 2.471890 3.987640 10 H 2.779004 2.177381 3.864387 3.135498 2.699804 11 C 2.587313 2.967457 3.293896 3.807879 2.106066 12 H 3.385036 3.924106 4.078023 4.840242 2.495017 13 H 2.739392 3.202273 3.105967 3.793293 2.615532 14 C 3.040392 2.752870 3.919760 3.541084 2.875090 15 H 3.559478 3.028935 4.278507 3.513291 3.715825 16 H 3.854082 3.561687 4.824506 4.427189 3.414866 6 7 8 9 10 6 H 0.000000 7 H 1.858080 0.000000 8 C 3.989146 2.676980 0.000000 9 H 5.079363 3.730237 1.097374 0.000000 10 H 3.750174 2.078613 1.100114 1.847915 0.000000 11 C 2.614295 2.272018 2.984331 3.817879 2.866840 12 H 2.689356 2.426589 3.805194 4.649101 3.407624 13 H 2.928430 3.133384 3.554038 4.311661 3.714069 14 C 3.691116 2.689554 2.232239 2.786819 2.171887 15 H 4.519270 3.698471 2.604708 2.821606 2.903346 16 H 4.182356 2.884454 2.714380 3.142744 2.245776 11 12 13 14 15 11 C 0.000000 12 H 1.095359 0.000000 13 H 1.096282 1.850657 0.000000 14 C 1.375660 2.078512 2.075353 0.000000 15 H 2.101361 2.899336 2.305419 1.093153 0.000000 16 H 2.060123 2.247491 2.953230 1.097980 1.856352 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 1.055229 -0.937303 0.266790 2 6 0 1.355148 0.438269 0.329506 3 1 0 1.525626 -1.594684 1.016617 4 1 0 2.047400 0.762849 1.125037 5 6 0 0.115016 -1.448471 -0.585465 6 1 0 -0.164358 -2.508769 -0.550060 7 1 0 -0.213504 -0.904247 -1.485771 8 6 0 0.755482 1.371897 -0.462807 9 1 0 0.943190 2.442719 -0.313363 10 1 0 0.197122 1.130628 -1.379471 11 6 0 -1.481447 -0.433179 0.339738 12 1 0 -2.292288 -0.894873 -0.234010 13 1 0 -1.431725 -0.724302 1.395489 14 6 0 -1.348025 0.920183 0.132258 15 1 0 -1.375010 1.550449 1.025018 16 1 0 -1.944871 1.271857 -0.719600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3256121 3.8271852 2.4390560 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 141.9770634134 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) = 0.132122082549 A.U. after 14 cycles Convg = 0.8686D-08 -V/T = 1.0062 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 0.006574840 0.005126742 0.002541418 2 6 0.004679242 0.004611372 -0.001661752 3 1 0.000112119 -0.000185041 -0.000033549 4 1 -0.000140659 -0.000276461 0.000410841 5 6 -0.005543281 -0.006524643 0.001452954 6 1 0.000029221 -0.000794297 -0.000368539 7 1 0.000636739 0.005898574 -0.002596364 8 6 -0.008437071 -0.008509055 -0.001138728 9 1 0.000073614 -0.001969345 -0.000092545 10 1 0.001968398 0.009915278 0.001189089 11 6 -0.005561724 -0.028374195 0.004792403 12 1 0.001095951 0.012585995 -0.014819551 13 1 0.009233013 0.008675765 -0.012984802 14 6 -0.012824137 -0.023454911 -0.005200152 15 1 0.008123168 0.011344868 0.013331370 16 1 -0.000019433 0.011929354 0.015177907 ------------------------------------------------------------------- Cartesian Forces: Max 0.028374195 RMS 0.008595996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024679970 RMS 0.005567288 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 --- -0.04152 0.00124 0.00666 0.00763 0.00924 Eigenvalues --- 0.01839 0.01896 0.02042 0.02376 0.02876 Eigenvalues --- 0.03076 0.03172 0.03436 0.03702 0.03829 Eigenvalues --- 0.04077 0.04864 0.04928 0.05785 0.06907 Eigenvalues --- 0.07675 0.08276 0.10468 0.11011 0.11987 Eigenvalues --- 0.12068 0.14036 0.14449 0.34588 0.34689 Eigenvalues --- 0.34815 0.35606 0.37286 0.37332 0.38055 Eigenvalues --- 0.39224 0.41209 0.41372 0.44954 0.72783 Eigenvalues --- 0.74787 0.93603 Eigenvectors required to have negative eigenvalues: R11 R8 A18 D12 D6 1 -0.56222 -0.52168 0.22132 -0.21704 0.19332 A12 D15 D43 D9 D39 1 0.19082 -0.15048 0.14224 0.12735 -0.12372 RFO step: Lambda0=3.837696755D-04 Lambda=-2.61072206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.05185277 RMS(Int)= 0.00404018 Iteration 2 RMS(Cart)= 0.00297482 RMS(Int)= 0.00266783 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00266782 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00266782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66316 -0.00186 0.00000 -0.00377 -0.00296 2.66020 R2 2.08356 0.00013 0.00000 -0.00100 -0.00100 2.08255 R3 2.58529 0.00581 0.00000 0.01295 0.01353 2.59882 R4 2.08507 0.00007 0.00000 -0.00045 -0.00045 2.08462 R5 2.57656 0.00368 0.00000 0.01281 0.01309 2.58965 R6 2.07314 0.00043 0.00000 0.00045 0.00045 2.07359 R7 2.08269 0.00007 0.00000 -0.00120 -0.00120 2.08149 R8 3.97989 0.00440 0.00000 0.00694 0.00653 3.98642 R9 2.07374 0.00010 0.00000 -0.00037 -0.00037 2.07337 R10 2.07891 0.00022 0.00000 0.00034 0.00034 2.07925 R11 4.21832 0.00221 0.00000 -0.07917 -0.07939 4.13893 R12 2.06993 0.00595 0.00000 0.00238 0.00238 2.07231 R13 2.07167 0.00498 0.00000 0.00016 0.00016 2.07183 R14 2.59962 0.02468 0.00000 -0.01089 -0.01162 2.58800 R15 2.06576 0.00421 0.00000 0.00034 0.00034 2.06610 R16 2.07488 0.00444 0.00000 -0.00140 -0.00140 2.07348 A1 2.04981 0.00054 0.00000 0.00474 0.00443 2.05423 A2 2.13967 -0.00115 0.00000 -0.00861 -0.00900 2.13067 A3 2.08758 0.00047 0.00000 -0.00098 -0.00124 2.08634 A4 2.04063 0.00033 0.00000 0.00475 0.00468 2.04531 A5 2.15185 -0.00011 0.00000 -0.00251 -0.00324 2.14861 A6 2.08688 -0.00030 0.00000 -0.00598 -0.00610 2.08078 A7 2.11301 -0.00073 0.00000 0.00280 0.00288 2.11589 A8 2.12850 0.00048 0.00000 -0.01152 -0.01291 2.11559 A9 1.63801 0.00322 0.00000 0.02542 0.02539 1.66340 A10 2.01275 -0.00074 0.00000 -0.00454 -0.00476 2.00800 A11 1.83248 -0.00310 0.00000 -0.01273 -0.01273 1.81976 A12 1.46546 0.00376 0.00000 0.03643 0.03678 1.50224 A13 2.11042 -0.00126 0.00000 -0.00445 -0.00488 2.10554 A14 2.16187 0.00084 0.00000 -0.01919 -0.02481 2.13706 A15 1.69207 0.00351 0.00000 0.02027 0.02070 1.71277 A16 1.99797 -0.00047 0.00000 0.00845 0.00982 2.00779 A17 1.89900 -0.00380 0.00000 -0.05293 -0.05314 1.84587 A18 1.26554 0.00551 0.00000 0.11871 0.12044 1.38599 A19 1.69898 -0.00807 0.00000 -0.08713 -0.08517 1.61381 A20 1.83450 -0.00893 0.00000 -0.09915 -0.09725 1.73726 A21 1.91186 -0.00457 0.00000 -0.00916 -0.00885 1.90301 A22 2.01095 -0.00266 0.00000 0.00347 -0.00914 2.00181 A23 1.99047 0.00927 0.00000 0.07296 0.06913 2.05960 A24 1.98460 0.00956 0.00000 0.07162 0.06708 2.05168 A25 1.90782 -0.00220 0.00000 0.01898 0.01865 1.92647 A26 1.69542 -0.00899 0.00000 -0.10452 -0.10305 1.59237 A27 1.81378 -0.01014 0.00000 -0.11202 -0.11071 1.70307 A28 2.02823 0.00808 0.00000 0.06253 0.05892 2.08715 A29 1.95994 0.00997 0.00000 0.07506 0.07249 2.03242 A30 2.02142 -0.00271 0.00000 0.00621 -0.00872 2.01270 D1 0.00555 -0.00082 0.00000 -0.01907 -0.01894 -0.01339 D2 -3.04167 0.00011 0.00000 0.02746 0.02763 -3.01404 D3 3.02784 -0.00214 0.00000 -0.06616 -0.06593 2.96192 D4 -0.01938 -0.00121 0.00000 -0.01963 -0.01936 -0.03874 D5 -3.04288 0.00004 0.00000 0.03573 0.03560 -3.00728 D6 0.36680 0.00467 0.00000 0.09668 0.09634 0.46314 D7 -1.12169 -0.00176 0.00000 0.03815 0.03820 -1.08349 D8 -0.02308 -0.00130 0.00000 -0.01199 -0.01187 -0.03494 D9 -2.89658 0.00333 0.00000 0.04896 0.04887 -2.84771 D10 1.89811 -0.00310 0.00000 -0.00956 -0.00927 1.88885 D11 3.03309 -0.00056 0.00000 -0.05150 -0.05141 2.98169 D12 -0.29021 -0.00676 0.00000 -0.15649 -0.15564 -0.44585 D13 0.99384 0.00216 0.00000 0.00154 0.00165 0.99549 D14 -0.01175 0.00037 0.00000 -0.00436 -0.00450 -0.01624 D15 2.94813 -0.00584 0.00000 -0.10934 -0.10873 2.83940 D16 -2.05100 0.00308 0.00000 0.04869 0.04856 -2.00244 D17 -3.03508 0.00461 0.00000 0.01364 0.01169 -3.02338 D18 -0.96387 -0.00394 0.00000 -0.04478 -0.04281 -1.00668 D19 1.17473 -0.00032 0.00000 -0.02311 -0.02328 1.15145 D20 -0.87777 0.00420 0.00000 0.02265 0.02066 -0.85711 D21 1.19343 -0.00434 0.00000 -0.03577 -0.03385 1.15959 D22 -2.95115 -0.00073 0.00000 -0.01410 -0.01432 -2.96547 D23 1.12309 0.00434 0.00000 0.02683 0.02453 1.14762 D24 -3.08889 -0.00420 0.00000 -0.03159 -0.02998 -3.11886 D25 -0.95029 -0.00058 0.00000 -0.00992 -0.01045 -0.96073 D26 -0.62697 -0.00045 0.00000 -0.00315 -0.00389 -0.63086 D27 1.48545 0.00345 0.00000 0.02293 0.01877 1.50422 D28 -2.72255 -0.00546 0.00000 -0.03861 -0.03624 -2.75879 D29 -2.82672 0.00069 0.00000 0.01264 0.01216 -2.81456 D30 -0.71431 0.00459 0.00000 0.03872 0.03482 -0.67948 D31 1.36088 -0.00431 0.00000 -0.02283 -0.02019 1.34069 D32 1.52642 -0.00095 0.00000 -0.03664 -0.03423 1.49219 D33 -2.64435 0.00295 0.00000 -0.01056 -0.01157 -2.65592 D34 -0.56917 -0.00595 0.00000 -0.07211 -0.06658 -0.63575 D35 -0.31912 0.00082 0.00000 0.01402 0.01424 -0.30488 D36 -2.21489 0.00901 0.00000 0.09768 0.09957 -2.11532 D37 1.68427 -0.00721 0.00000 -0.06831 -0.06937 1.61490 D38 -2.20185 0.00846 0.00000 0.08715 0.08894 -2.11290 D39 2.18557 0.01665 0.00000 0.17081 0.17427 2.35984 D40 -0.19846 0.00044 0.00000 0.00483 0.00534 -0.19312 D41 1.72738 -0.00753 0.00000 -0.07217 -0.07416 1.65323 D42 -0.16839 0.00065 0.00000 0.01149 0.01118 -0.15721 D43 -2.55242 -0.01556 0.00000 -0.15449 -0.15776 -2.71018 Item Value Threshold Converged? Maximum Force 0.024680 0.000450 NO RMS Force 0.005567 0.000300 NO Maximum Displacement 0.195319 0.001800 NO RMS Displacement 0.051307 0.001200 NO Predicted change in Energy=-1.552532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053259 -0.038614 0.007536 2 6 0 -0.003677 -0.058414 1.414240 3 1 0 0.898149 -0.136203 -0.539996 4 1 0 0.987493 -0.183938 1.881930 5 6 0 -1.241556 -0.096663 -0.682289 6 1 0 -1.260935 -0.206056 -1.773945 7 1 0 -2.180651 0.263046 -0.232884 8 6 0 -1.124299 -0.091821 2.202306 9 1 0 -1.042492 -0.256553 3.283958 10 1 0 -2.096719 0.294837 1.862388 11 6 0 -1.794056 -1.999850 0.040698 12 1 0 -2.663454 -2.052827 -0.625567 13 1 0 -0.925503 -2.579967 -0.292614 14 6 0 -2.021018 -1.916947 1.388725 15 1 0 -1.436921 -2.537529 2.073624 16 1 0 -3.055031 -1.720926 1.699082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407717 0.000000 3 H 1.102040 2.153690 0.000000 4 H 2.148869 1.103136 2.424044 0.000000 5 C 1.375237 2.435003 2.144795 3.398749 0.000000 6 H 2.158748 3.430309 2.487801 4.292009 1.097295 7 H 2.162082 2.748740 3.119732 3.835280 1.101479 8 C 2.442739 1.370386 3.407710 2.137941 2.886981 9 H 3.429435 2.148078 4.289895 2.468156 3.974456 10 H 2.779820 2.169435 3.863480 3.121213 2.712924 11 C 2.622579 2.976785 3.325410 3.797984 2.109523 12 H 3.357230 3.900373 4.045465 4.807255 2.419006 13 H 2.703586 3.181406 3.059230 3.758877 2.533484 14 C 3.050884 2.743075 3.925881 3.506809 2.865326 15 H 3.525311 2.938535 4.248520 3.384364 3.686605 16 H 3.834337 3.486523 4.811699 4.328714 3.405562 6 7 8 9 10 6 H 0.000000 7 H 1.854941 0.000000 8 C 3.980237 2.678051 0.000000 9 H 5.062870 3.732769 1.097179 0.000000 10 H 3.764618 2.097194 1.100294 1.853722 0.000000 11 C 2.606692 2.311926 2.960016 3.758013 2.945462 12 H 2.587739 2.398034 3.769802 4.597663 3.467368 13 H 2.818210 3.108326 3.529167 4.266592 3.778926 14 C 3.675235 2.721666 2.190229 2.703022 2.263201 15 H 4.502280 3.703558 2.468964 2.612151 2.915862 16 H 4.192318 2.903993 2.575838 2.950683 2.237930 11 12 13 14 15 11 C 0.000000 12 H 1.096617 0.000000 13 H 1.096365 1.846404 0.000000 14 C 1.369511 2.118622 2.113444 0.000000 15 H 2.132940 3.004156 2.421246 1.093334 0.000000 16 H 2.101926 2.380648 3.039686 1.097237 1.850785 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 1.107386 -0.899510 0.254000 2 6 0 1.335805 0.487978 0.320101 3 1 0 1.604477 -1.536761 1.003202 4 1 0 1.990678 0.852995 1.129305 5 6 0 0.153649 -1.444080 -0.573712 6 1 0 -0.100011 -2.510545 -0.525072 7 1 0 -0.161763 -0.931274 -1.496101 8 6 0 0.665233 1.394865 -0.458260 9 1 0 0.763487 2.471753 -0.272629 10 1 0 0.229253 1.128169 -1.432654 11 6 0 -1.479483 -0.478758 0.348851 12 1 0 -2.208783 -1.035904 -0.251380 13 1 0 -1.352868 -0.847040 1.373719 14 6 0 -1.374613 0.871173 0.143304 15 1 0 -1.319682 1.545320 1.002308 16 1 0 -1.892656 1.273275 -0.736397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196271 3.8665920 2.4477322 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 142.1020982270 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) = 0.117783631527 A.U. after 14 cycles Convg = 0.4740D-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 -0.000115481 0.001578835 0.000714942 2 6 0.002105068 0.002133312 -0.000429415 3 1 0.000183126 0.000363356 0.000036935 4 1 0.000133605 0.000002608 -0.000000238 5 6 0.001209049 0.000666243 0.004102914 6 1 0.000726982 -0.000940482 -0.000010481 7 1 -0.000069653 0.003171875 -0.001828241 8 6 -0.002824727 -0.001015379 -0.004443496 9 1 -0.000294149 -0.001285876 -0.000042518 10 1 0.001183796 0.004755727 0.001300343 11 6 -0.003569790 -0.019398071 -0.003178308 12 1 -0.000308608 0.007914228 -0.006899828 13 1 0.005408395 0.004412043 -0.005895438 14 6 -0.009657644 -0.014687264 0.003135401 15 1 0.006207504 0.005877969 0.006223866 16 1 -0.000317473 0.006450872 0.007213561 ------------------------------------------------------------------- Cartesian Forces: Max 0.019398071 RMS 0.005040385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016356560 RMS 0.003156163 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 --- -0.03999 0.00117 0.00693 0.00885 0.01042 Eigenvalues --- 0.01805 0.01886 0.02061 0.02500 0.02690 Eigenvalues --- 0.03044 0.03057 0.03379 0.03625 0.03770 Eigenvalues --- 0.04067 0.04863 0.04920 0.06063 0.06894 Eigenvalues --- 0.07633 0.08274 0.09830 0.10731 0.11927 Eigenvalues --- 0.11976 0.13922 0.14413 0.34579 0.34687 Eigenvalues --- 0.34804 0.35604 0.37286 0.37332 0.38055 Eigenvalues --- 0.39222 0.41215 0.41361 0.44869 0.72723 Eigenvalues --- 0.74640 0.93485 Eigenvectors required to have negative eigenvalues: R11 R8 A18 A12 D12 1 -0.54252 -0.53057 0.20379 0.19829 -0.18826 D6 D43 D39 D15 D9 1 0.18315 0.17546 -0.15493 -0.13107 0.12623 RFO step: Lambda0=7.496749757D-04 Lambda=-9.21960696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05534731 RMS(Int)= 0.00307923 Iteration 2 RMS(Cart)= 0.00276596 RMS(Int)= 0.00164172 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00164171 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00164171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66020 -0.00293 0.00000 -0.01724 -0.01649 2.64371 R2 2.08255 0.00011 0.00000 -0.00134 -0.00134 2.08122 R3 2.59882 -0.00077 0.00000 0.00635 0.00665 2.60547 R4 2.08462 0.00012 0.00000 -0.00183 -0.00183 2.08280 R5 2.58965 0.00028 0.00000 0.01176 0.01221 2.60187 R6 2.07359 0.00009 0.00000 0.00080 0.00080 2.07439 R7 2.08149 0.00035 0.00000 0.00036 0.00036 2.08186 R8 3.98642 0.00530 0.00000 0.02712 0.02654 4.01296 R9 2.07337 0.00013 0.00000 0.00128 0.00128 2.07465 R10 2.07925 0.00022 0.00000 0.00105 0.00105 2.08030 R11 4.13893 0.00324 0.00000 -0.10110 -0.10104 4.03790 R12 2.07231 0.00405 0.00000 0.00524 0.00524 2.07754 R13 2.07183 0.00374 0.00000 0.00439 0.00439 2.07622 R14 2.58800 0.01636 0.00000 0.01212 0.01141 2.59941 R15 2.06610 0.00388 0.00000 0.00855 0.00855 2.07466 R16 2.07348 0.00349 0.00000 0.00298 0.00298 2.07645 A1 2.05423 0.00003 0.00000 0.01494 0.01474 2.06897 A2 2.13067 -0.00028 0.00000 -0.02733 -0.02746 2.10322 A3 2.08634 0.00023 0.00000 0.00810 0.00808 2.09442 A4 2.04531 0.00022 0.00000 0.01772 0.01745 2.06276 A5 2.14861 -0.00073 0.00000 -0.03064 -0.03090 2.11771 A6 2.08078 0.00049 0.00000 0.00708 0.00656 2.08733 A7 2.11589 -0.00099 0.00000 -0.00713 -0.00685 2.10904 A8 2.11559 0.00050 0.00000 -0.01220 -0.01443 2.10116 A9 1.66340 0.00297 0.00000 0.02666 0.02738 1.69079 A10 2.00800 -0.00023 0.00000 0.00616 0.00690 2.01490 A11 1.81976 -0.00258 0.00000 -0.04601 -0.04612 1.77363 A12 1.50224 0.00193 0.00000 0.06131 0.06144 1.56368 A13 2.10554 -0.00092 0.00000 -0.01011 -0.01094 2.09460 A14 2.13706 0.00043 0.00000 -0.02376 -0.03137 2.10569 A15 1.71277 0.00337 0.00000 0.03055 0.03052 1.74329 A16 2.00779 -0.00030 0.00000 0.00948 0.01292 2.02071 A17 1.84587 -0.00318 0.00000 -0.08996 -0.09016 1.75571 A18 1.38599 0.00268 0.00000 0.15043 0.15273 1.53872 A19 1.61381 -0.00293 0.00000 -0.05226 -0.05108 1.56272 A20 1.73726 -0.00366 0.00000 -0.06080 -0.05926 1.67800 A21 1.90301 -0.00358 0.00000 -0.02148 -0.02230 1.88071 A22 2.00181 -0.00176 0.00000 0.01643 0.01191 2.01373 A23 2.05960 0.00376 0.00000 0.03153 0.02937 2.08897 A24 2.05168 0.00387 0.00000 0.03201 0.02890 2.08058 A25 1.92647 -0.00279 0.00000 0.00274 0.00206 1.92853 A26 1.59237 -0.00316 0.00000 -0.04802 -0.04724 1.54513 A27 1.70307 -0.00432 0.00000 -0.08384 -0.08240 1.62067 A28 2.08715 0.00290 0.00000 0.02039 0.01846 2.10561 A29 2.03242 0.00464 0.00000 0.04095 0.03918 2.07161 A30 2.01270 -0.00205 0.00000 0.00962 0.00456 2.01727 D1 -0.01339 -0.00044 0.00000 -0.02172 -0.02132 -0.03471 D2 -3.01404 -0.00032 0.00000 0.02571 0.02612 -2.98792 D3 2.96192 -0.00055 0.00000 -0.05042 -0.04963 2.91229 D4 -0.03874 -0.00043 0.00000 -0.00299 -0.00219 -0.04093 D5 -3.00728 -0.00031 0.00000 0.04602 0.04566 -2.96162 D6 0.46314 0.00235 0.00000 0.09304 0.09268 0.55582 D7 -1.08349 -0.00174 0.00000 0.00604 0.00608 -1.07741 D8 -0.03494 -0.00044 0.00000 0.01735 0.01749 -0.01745 D9 -2.84771 0.00222 0.00000 0.06437 0.06450 -2.78320 D10 1.88885 -0.00187 0.00000 -0.02263 -0.02209 1.86675 D11 2.98169 0.00003 0.00000 -0.05669 -0.05649 2.92520 D12 -0.44585 -0.00337 0.00000 -0.15913 -0.15766 -0.60351 D13 0.99549 0.00194 0.00000 0.03692 0.03723 1.03272 D14 -0.01624 0.00017 0.00000 -0.00908 -0.00917 -0.02541 D15 2.83940 -0.00322 0.00000 -0.11151 -0.11034 2.72907 D16 -2.00244 0.00209 0.00000 0.08453 0.08455 -1.91789 D17 -3.02338 0.00182 0.00000 -0.01677 -0.01696 -3.04035 D18 -1.00668 -0.00106 0.00000 -0.01857 -0.01814 -1.02483 D19 1.15145 -0.00011 0.00000 -0.02326 -0.02333 1.12812 D20 -0.85711 0.00112 0.00000 -0.02763 -0.02774 -0.88486 D21 1.15959 -0.00175 0.00000 -0.02942 -0.02892 1.13066 D22 -2.96547 -0.00081 0.00000 -0.03412 -0.03411 -2.99958 D23 1.14762 0.00126 0.00000 -0.00797 -0.00921 1.13841 D24 -3.11886 -0.00162 0.00000 -0.00977 -0.01039 -3.12926 D25 -0.96073 -0.00067 0.00000 -0.01447 -0.01558 -0.97631 D26 -0.63086 -0.00039 0.00000 -0.06979 -0.07124 -0.70210 D27 1.50422 0.00063 0.00000 -0.06845 -0.07136 1.43287 D28 -2.75879 -0.00233 0.00000 -0.07369 -0.07493 -2.83372 D29 -2.81456 0.00031 0.00000 -0.03867 -0.03962 -2.85418 D30 -0.67948 0.00133 0.00000 -0.03733 -0.03974 -0.71922 D31 1.34069 -0.00163 0.00000 -0.04257 -0.04332 1.29738 D32 1.49219 -0.00026 0.00000 -0.09008 -0.08586 1.40633 D33 -2.65592 0.00077 0.00000 -0.08874 -0.08598 -2.74190 D34 -0.63575 -0.00219 0.00000 -0.09398 -0.08955 -0.72530 D35 -0.30488 0.00111 0.00000 0.05832 0.05813 -0.24675 D36 -2.11532 0.00547 0.00000 0.10648 0.10701 -2.00831 D37 1.61490 -0.00350 0.00000 -0.02163 -0.02235 1.59255 D38 -2.11290 0.00516 0.00000 0.12098 0.12166 -1.99124 D39 2.35984 0.00952 0.00000 0.16913 0.17054 2.53039 D40 -0.19312 0.00055 0.00000 0.04102 0.04118 -0.15194 D41 1.65323 -0.00380 0.00000 -0.01533 -0.01636 1.63687 D42 -0.15721 0.00056 0.00000 0.03282 0.03252 -0.12469 D43 -2.71018 -0.00841 0.00000 -0.09529 -0.09684 -2.80702 Item Value Threshold Converged? Maximum Force 0.016357 0.000450 NO RMS Force 0.003156 0.000300 NO Maximum Displacement 0.185814 0.001800 NO RMS Displacement 0.054803 0.001200 NO Predicted change in Energy=-5.403014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044976 -0.032254 0.013523 2 6 0 -0.013584 -0.061324 1.411858 3 1 0 0.903774 -0.134277 -0.536384 4 1 0 0.958083 -0.218972 1.907625 5 6 0 -1.244764 -0.109716 -0.661367 6 1 0 -1.270185 -0.256441 -1.748939 7 1 0 -2.161169 0.312597 -0.219174 8 6 0 -1.172465 -0.119250 2.153040 9 1 0 -1.127055 -0.345089 3.226457 10 1 0 -2.084313 0.393166 1.809777 11 6 0 -1.808945 -2.032003 0.042941 12 1 0 -2.678522 -2.013349 -0.629472 13 1 0 -0.927001 -2.561904 -0.342413 14 6 0 -1.997041 -1.942068 1.402598 15 1 0 -1.344353 -2.489429 2.095196 16 1 0 -3.001413 -1.708112 1.781925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398989 0.000000 3 H 1.101332 2.154649 0.000000 4 H 2.151421 1.102168 2.446079 0.000000 5 C 1.378756 2.411723 2.152310 3.385881 0.000000 6 H 2.158164 3.407016 2.492250 4.282177 1.097719 7 H 2.156698 2.722537 3.113550 3.812555 1.101672 8 C 2.419986 1.376848 3.397645 2.146953 2.815351 9 H 3.404659 2.147815 4.281084 2.470430 3.896721 10 H 2.750710 2.157040 3.835535 3.104909 2.657872 11 C 2.666730 2.996803 3.360926 3.797443 2.123567 12 H 3.357640 3.883211 4.046285 4.783466 2.383380 13 H 2.702552 3.188212 3.046758 3.755735 2.493177 14 C 3.063899 2.733384 3.929693 3.457871 2.860662 15 H 3.472672 2.851945 4.186410 3.239039 3.643020 16 H 3.830961 3.431615 4.806453 4.232132 3.407398 6 7 8 9 10 6 H 0.000000 7 H 1.859526 0.000000 8 C 3.905613 2.606037 0.000000 9 H 4.978244 3.657092 1.097857 0.000000 10 H 3.707999 2.032004 1.100848 1.862350 0.000000 11 C 2.579480 2.385354 2.918261 3.666800 3.013134 12 H 2.514626 2.417854 3.687573 4.478653 3.477691 13 H 2.722361 3.130673 3.500585 4.206082 3.834544 14 C 3.647169 2.782193 2.136763 2.575593 2.372072 15 H 4.446246 3.724895 2.377108 2.434166 2.989709 16 H 4.191837 2.965412 2.450971 2.730883 2.292862 11 12 13 14 15 11 C 0.000000 12 H 1.099387 0.000000 13 H 1.098690 1.857725 0.000000 14 C 1.375549 2.144483 2.138749 0.000000 15 H 2.153331 3.070908 2.474140 1.097861 0.000000 16 H 2.133295 2.451992 3.089491 1.098811 1.858613 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 1.245116 -0.722119 0.263210 2 6 0 1.249312 0.675552 0.323799 3 1 0 1.817468 -1.283314 1.018463 4 1 0 1.799682 1.159315 1.147110 5 6 0 0.366702 -1.383987 -0.568226 6 1 0 0.239133 -2.472154 -0.500362 7 1 0 0.049969 -0.928735 -1.520123 8 6 0 0.417129 1.429305 -0.473094 9 1 0 0.286337 2.500623 -0.271941 10 1 0 0.167062 1.099715 -1.493242 11 6 0 -1.420189 -0.686154 0.342591 12 1 0 -2.002759 -1.348617 -0.313463 13 1 0 -1.205389 -1.084899 1.343582 14 6 0 -1.479228 0.676097 0.161147 15 1 0 -1.430796 1.357672 1.020453 16 1 0 -1.993761 1.068227 -0.727040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3930893 3.8602809 2.4798128 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 142.3834748003 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) = 0.113082140977 A.U. after 14 cycles Convg = 0.9738D-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 0.001111943 -0.000506466 -0.001729392 2 6 0.003860993 -0.000672701 0.001722513 3 1 0.000131992 0.000569186 -0.000064623 4 1 0.000274310 0.000604859 -0.000063110 5 6 0.000279500 -0.000042542 -0.000885856 6 1 0.000292083 0.000349536 -0.000129546 7 1 -0.000804050 -0.000511708 -0.002381116 8 6 -0.001176911 0.001393641 0.000986204 9 1 -0.000798058 0.001118712 0.000671518 10 1 -0.000762410 -0.000636738 0.001781847 11 6 -0.002172977 -0.004837315 -0.002978341 12 1 0.000322190 0.002734008 -0.001935594 13 1 0.001108152 0.001830407 -0.002259139 14 6 -0.002940251 -0.003337352 0.003778255 15 1 0.001651465 0.001055392 0.000916670 16 1 -0.000377968 0.000889082 0.002569709 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837315 RMS 0.001746096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008571567 RMS 0.001428822 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 --- -0.03739 -0.00004 0.00712 0.00893 0.01004 Eigenvalues --- 0.01827 0.01916 0.02053 0.02506 0.02890 Eigenvalues --- 0.03005 0.03142 0.03500 0.03614 0.03760 Eigenvalues --- 0.03817 0.04850 0.04914 0.05843 0.06874 Eigenvalues --- 0.07598 0.08144 0.09361 0.10602 0.11861 Eigenvalues --- 0.11867 0.13877 0.14374 0.34574 0.34685 Eigenvalues --- 0.34798 0.35601 0.37285 0.37332 0.38054 Eigenvalues --- 0.39222 0.41204 0.41355 0.44822 0.72659 Eigenvalues --- 0.74609 0.93503 Eigenvectors required to have negative eigenvalues: R8 R11 A12 D43 D39 1 0.56379 0.52910 -0.20105 -0.18978 0.18306 D6 A18 D12 D9 D41 1 -0.18206 -0.17904 0.16468 -0.12880 -0.12004 RFO step: Lambda0=2.618922785D-04 Lambda=-3.23848535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10409024 RMS(Int)= 0.00605741 Iteration 2 RMS(Cart)= 0.00707856 RMS(Int)= 0.00249171 Iteration 3 RMS(Cart)= 0.00001759 RMS(Int)= 0.00249166 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00249166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64371 0.00379 0.00000 -0.00132 0.00029 2.64400 R2 2.08122 0.00009 0.00000 0.00316 0.00316 2.08438 R3 2.60547 0.00223 0.00000 -0.00132 0.00131 2.60678 R4 2.08280 0.00013 0.00000 0.00127 0.00127 2.08406 R5 2.60187 0.00446 0.00000 0.01987 0.01898 2.62085 R6 2.07439 0.00007 0.00000 0.00060 0.00060 2.07499 R7 2.08186 -0.00048 0.00000 -0.00021 -0.00021 2.08165 R8 4.01296 0.00063 0.00000 -0.05344 -0.05444 3.95852 R9 2.07465 0.00039 0.00000 0.00328 0.00328 2.07793 R10 2.08030 -0.00022 0.00000 -0.00203 -0.00203 2.07827 R11 4.03790 0.00249 0.00000 -0.05115 -0.05137 3.98653 R12 2.07754 0.00098 0.00000 -0.00313 -0.00313 2.07441 R13 2.07622 0.00080 0.00000 -0.00537 -0.00537 2.07085 R14 2.59941 0.00857 0.00000 -0.00545 -0.00699 2.59242 R15 2.07466 0.00103 0.00000 0.00397 0.00397 2.07863 R16 2.07645 0.00142 0.00000 0.00026 0.00026 2.07671 A1 2.06897 -0.00054 0.00000 -0.01223 -0.01171 2.05726 A2 2.10322 0.00095 0.00000 0.03083 0.02950 2.13272 A3 2.09442 -0.00035 0.00000 -0.01533 -0.01483 2.07959 A4 2.06276 -0.00051 0.00000 -0.01624 -0.01389 2.04887 A5 2.11771 0.00062 0.00000 0.03270 0.02772 2.14543 A6 2.08733 -0.00007 0.00000 -0.01920 -0.01671 2.07062 A7 2.10904 0.00008 0.00000 -0.00610 -0.00577 2.10327 A8 2.10116 0.00064 0.00000 0.00945 0.00980 2.11096 A9 1.69079 0.00002 0.00000 0.00765 0.00248 1.69326 A10 2.01490 -0.00078 0.00000 -0.01338 -0.01383 2.00107 A11 1.77363 0.00058 0.00000 0.01835 0.02081 1.79445 A12 1.56368 -0.00042 0.00000 0.00228 0.00368 1.56736 A13 2.09460 -0.00010 0.00000 -0.01423 -0.01165 2.08294 A14 2.10569 0.00108 0.00000 0.02913 0.02704 2.13272 A15 1.74329 -0.00009 0.00000 -0.02375 -0.02551 1.71778 A16 2.02071 -0.00104 0.00000 -0.02983 -0.03079 1.98992 A17 1.75571 0.00090 0.00000 0.02227 0.02291 1.77862 A18 1.53872 -0.00064 0.00000 0.04521 0.04550 1.58422 A19 1.56272 -0.00183 0.00000 -0.05433 -0.05063 1.51209 A20 1.67800 -0.00216 0.00000 -0.15430 -0.15248 1.52552 A21 1.88071 0.00125 0.00000 0.10428 0.09550 1.97621 A22 2.01373 -0.00072 0.00000 -0.01425 -0.02296 1.99077 A23 2.08897 0.00174 0.00000 0.03195 0.03189 2.12085 A24 2.08058 0.00017 0.00000 0.02593 0.02985 2.11043 A25 1.92853 -0.00084 0.00000 -0.01842 -0.02566 1.90287 A26 1.54513 -0.00023 0.00000 0.06863 0.07408 1.61921 A27 1.62067 -0.00087 0.00000 -0.03080 -0.03020 1.59048 A28 2.10561 -0.00029 0.00000 -0.02247 -0.02401 2.08160 A29 2.07161 0.00177 0.00000 0.00718 0.00931 2.08092 A30 2.01727 -0.00071 0.00000 0.00790 0.00793 2.02519 D1 -0.03471 0.00012 0.00000 0.00111 0.00108 -0.03363 D2 -2.98792 -0.00006 0.00000 0.01998 0.01997 -2.96796 D3 2.91229 0.00043 0.00000 0.01827 0.01747 2.92976 D4 -0.04093 0.00024 0.00000 0.03714 0.03636 -0.00457 D5 -2.96162 -0.00026 0.00000 0.03124 0.03274 -2.92888 D6 0.55582 0.00010 0.00000 0.06526 0.06504 0.62086 D7 -1.07741 0.00048 0.00000 0.05656 0.05765 -1.01976 D8 -0.01745 0.00003 0.00000 0.04910 0.04977 0.03231 D9 -2.78320 0.00039 0.00000 0.08312 0.08207 -2.70114 D10 1.86675 0.00077 0.00000 0.07441 0.07467 1.94143 D11 2.92520 0.00040 0.00000 0.00506 0.00505 2.93025 D12 -0.60351 -0.00001 0.00000 -0.04606 -0.04568 -0.64919 D13 1.03272 -0.00060 0.00000 -0.00079 -0.00165 1.03108 D14 -0.02541 0.00026 0.00000 0.02377 0.02379 -0.00162 D15 2.72907 -0.00015 0.00000 -0.02735 -0.02695 2.70212 D16 -1.91789 -0.00074 0.00000 0.01792 0.01709 -1.90080 D17 -3.04035 0.00014 0.00000 -0.16961 -0.17176 3.07108 D18 -1.02483 -0.00089 0.00000 -0.19675 -0.19236 -1.21719 D19 1.12812 -0.00127 0.00000 -0.20281 -0.20375 0.92437 D20 -0.88486 0.00039 0.00000 -0.16842 -0.17103 -1.05588 D21 1.13066 -0.00064 0.00000 -0.19557 -0.19163 0.93904 D22 -2.99958 -0.00102 0.00000 -0.20163 -0.20302 3.08059 D23 1.13841 -0.00045 0.00000 -0.17993 -0.18233 0.95608 D24 -3.12926 -0.00148 0.00000 -0.20708 -0.20293 2.95100 D25 -0.97631 -0.00185 0.00000 -0.21314 -0.21432 -1.19063 D26 -0.70210 0.00034 0.00000 -0.14557 -0.14126 -0.84336 D27 1.43287 -0.00024 0.00000 -0.14456 -0.14158 1.29128 D28 -2.83372 -0.00096 0.00000 -0.13355 -0.13126 -2.96498 D29 -2.85418 0.00018 0.00000 -0.12969 -0.12745 -2.98163 D30 -0.71922 -0.00040 0.00000 -0.12867 -0.12777 -0.84699 D31 1.29738 -0.00112 0.00000 -0.11766 -0.11745 1.17993 D32 1.40633 0.00132 0.00000 -0.10921 -0.10767 1.29866 D33 -2.74190 0.00074 0.00000 -0.10820 -0.10799 -2.84988 D34 -0.72530 0.00002 0.00000 -0.09719 -0.09766 -0.82296 D35 -0.24675 0.00052 0.00000 0.19666 0.20136 -0.04540 D36 -2.00831 0.00151 0.00000 0.13353 0.13743 -1.87088 D37 1.59255 -0.00019 0.00000 0.14934 0.15139 1.74394 D38 -1.99124 0.00123 0.00000 0.18353 0.18564 -1.80560 D39 2.53039 0.00222 0.00000 0.12039 0.12172 2.65210 D40 -0.15194 0.00052 0.00000 0.13621 0.13567 -0.01627 D41 1.63687 -0.00125 0.00000 0.08818 0.08951 1.72638 D42 -0.12469 -0.00026 0.00000 0.02504 0.02559 -0.09909 D43 -2.80702 -0.00196 0.00000 0.04085 0.03955 -2.76747 Item Value Threshold Converged? Maximum Force 0.008572 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.337268 0.001800 NO RMS Displacement 0.103664 0.001200 NO Predicted change in Energy=-2.593582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042611 -0.064785 0.022660 2 6 0 -0.057114 -0.051805 1.421668 3 1 0 0.932264 -0.172579 -0.481939 4 1 0 0.907242 -0.183228 1.940316 5 6 0 -1.199220 -0.155990 -0.723543 6 1 0 -1.152695 -0.363676 -1.800756 7 1 0 -2.128961 0.331111 -0.389244 8 6 0 -1.226350 -0.123664 2.164095 9 1 0 -1.167008 -0.310379 3.246096 10 1 0 -2.153960 0.374217 1.846048 11 6 0 -1.873893 -1.972914 0.071205 12 1 0 -2.771716 -1.834874 -0.545136 13 1 0 -1.041246 -2.454546 -0.453779 14 6 0 -1.937925 -1.973511 1.441557 15 1 0 -1.192633 -2.544682 2.014465 16 1 0 -2.908103 -1.817120 1.933478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399144 0.000000 3 H 1.103006 2.148762 0.000000 4 H 2.143281 1.102837 2.422408 0.000000 5 C 1.379449 2.432527 2.145197 3.396184 0.000000 6 H 2.155567 3.417832 2.474440 4.274520 1.098038 7 H 2.163159 2.778232 3.103771 3.861336 1.101563 8 C 2.447540 1.386893 3.415188 2.146122 2.887947 9 H 3.422737 2.151107 4.280675 2.454331 3.972771 10 H 2.824051 2.181365 3.904266 3.112971 2.792033 11 C 2.645167 2.969023 3.379600 3.798850 2.094761 12 H 3.302063 3.796935 4.060380 4.737102 2.307212 13 H 2.633482 3.202965 3.017103 3.832386 2.319718 14 C 3.041171 2.689014 3.896304 3.398359 2.921768 15 H 3.382266 2.802721 4.046492 3.160923 3.633535 16 H 3.864317 3.392111 4.825679 4.150482 3.569229 6 7 8 9 10 6 H 0.000000 7 H 1.851538 0.000000 8 C 3.972792 2.746100 0.000000 9 H 5.047154 3.814782 1.099595 0.000000 10 H 3.853077 2.235847 1.099773 1.844690 0.000000 11 C 2.571772 2.363388 2.866920 3.652896 2.955931 12 H 2.522347 2.264714 3.557573 4.390059 3.313528 13 H 2.489680 2.991183 3.510063 4.278124 3.811724 14 C 3.704153 2.949510 2.109581 2.572291 2.392093 15 H 4.394802 3.863251 2.425871 2.551408 3.077740 16 H 4.374752 3.258373 2.397763 2.650406 2.319123 11 12 13 14 15 11 C 0.000000 12 H 1.097732 0.000000 13 H 1.095846 1.840343 0.000000 14 C 1.371848 2.159022 2.151215 0.000000 15 H 2.137123 3.090127 2.474524 1.099963 0.000000 16 H 2.135865 2.482426 3.096846 1.098949 1.865138 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 1.423914 -0.087012 0.277361 2 6 0 0.797873 1.164254 0.280591 3 1 0 2.185483 -0.284572 1.050410 4 1 0 1.080279 1.870834 1.078865 5 6 0 0.980506 -1.128676 -0.510804 6 1 0 1.357223 -2.147704 -0.351580 7 1 0 0.567304 -0.943218 -1.514951 8 6 0 -0.306376 1.456695 -0.505911 9 1 0 -0.873419 2.379634 -0.316816 10 1 0 -0.419699 1.062948 -1.526509 11 6 0 -0.963540 -1.225772 0.263330 12 1 0 -1.156697 -1.997738 -0.492828 13 1 0 -0.521873 -1.608806 1.190203 14 6 0 -1.616269 -0.019396 0.239519 15 1 0 -1.777283 0.523600 1.182466 16 1 0 -2.337965 0.184465 -0.563776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3063808 3.9641978 2.4694513 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 142.3928167784 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) = 0.113521773920 A.U. after 15 cycles Convg = 0.6983D-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 0.004206574 0.002855010 0.006371129 2 6 -0.001804914 -0.000529856 -0.001305543 3 1 0.000032215 -0.000364715 0.000380898 4 1 0.000219332 0.000955746 0.000214678 5 6 -0.003554992 0.004515244 0.003997261 6 1 0.000597360 0.000094669 -0.000497352 7 1 0.000116715 0.000437567 0.000291085 8 6 0.003649309 -0.001653906 -0.004965635 9 1 0.000149030 -0.000241892 0.000001209 10 1 0.000417750 -0.000666927 -0.002556306 11 6 -0.000112362 0.000508809 -0.018723972 12 1 -0.004709085 -0.002422682 0.000983298 13 1 0.001953082 -0.006712788 0.000288625 14 6 -0.000699366 0.001952931 0.011511407 15 1 0.000112413 0.001761201 0.001821836 16 1 -0.000573062 -0.000488411 0.002187381 ------------------------------------------------------------------- Cartesian Forces: Max 0.018723972 RMS 0.003948231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013737262 RMS 0.002776582 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 --- -0.03765 -0.00294 0.00676 0.00904 0.01016 Eigenvalues --- 0.01825 0.01926 0.02052 0.02569 0.02993 Eigenvalues --- 0.03054 0.03205 0.03566 0.03735 0.03803 Eigenvalues --- 0.04018 0.04855 0.04912 0.05891 0.06883 Eigenvalues --- 0.07694 0.08151 0.09260 0.10672 0.11840 Eigenvalues --- 0.11917 0.14032 0.14371 0.34585 0.34685 Eigenvalues --- 0.34808 0.35602 0.37286 0.37333 0.38056 Eigenvalues --- 0.39224 0.41204 0.41365 0.44976 0.72765 Eigenvalues --- 0.74651 0.93746 Eigenvectors required to have negative eigenvalues: R8 R11 D43 A12 D6 1 -0.55494 -0.52930 0.19927 0.19650 0.18761 A18 D39 D12 D41 D9 1 0.17864 -0.17654 -0.16561 0.13497 0.13358 RFO step: Lambda0=3.066479125D-05 Lambda=-7.61492905D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.08469493 RMS(Int)= 0.00447070 Iteration 2 RMS(Cart)= 0.00506507 RMS(Int)= 0.00194745 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00194742 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00194742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64400 -0.00688 0.00000 -0.00194 -0.00361 2.64039 R2 2.08438 -0.00011 0.00000 -0.00003 -0.00003 2.08435 R3 2.60678 0.00431 0.00000 -0.00234 -0.00402 2.60276 R4 2.08406 0.00018 0.00000 0.00007 0.00007 2.08413 R5 2.62085 -0.00508 0.00000 -0.01015 -0.01025 2.61060 R6 2.07499 0.00050 0.00000 0.00116 0.00116 2.07615 R7 2.08165 0.00018 0.00000 -0.00386 -0.00386 2.07780 R8 3.95852 0.00573 0.00000 0.13640 0.13671 4.09523 R9 2.07793 0.00005 0.00000 0.00002 0.00002 2.07795 R10 2.07827 0.00008 0.00000 0.00002 0.00002 2.07829 R11 3.98653 -0.00172 0.00000 0.01612 0.01695 4.00348 R12 2.07441 0.00299 0.00000 0.00360 0.00360 2.07801 R13 2.07085 0.00430 0.00000 0.00713 0.00713 2.07798 R14 2.59242 0.01374 0.00000 -0.00130 0.00043 2.59285 R15 2.07863 0.00011 0.00000 -0.00232 -0.00232 2.07631 R16 2.07671 0.00142 0.00000 0.00009 0.00009 2.07680 A1 2.05726 0.00056 0.00000 0.00044 -0.00010 2.05715 A2 2.13272 -0.00146 0.00000 -0.00039 0.00002 2.13273 A3 2.07959 0.00099 0.00000 0.00036 0.00024 2.07984 A4 2.04887 0.00144 0.00000 0.00930 0.00800 2.05687 A5 2.14543 -0.00254 0.00000 -0.01945 -0.01749 2.12794 A6 2.07062 0.00129 0.00000 0.01124 0.01027 2.08090 A7 2.10327 -0.00112 0.00000 -0.01123 -0.01151 2.09176 A8 2.11096 -0.00034 0.00000 -0.02091 -0.01965 2.09131 A9 1.69326 0.00566 0.00000 0.08289 0.08186 1.77513 A10 2.00107 0.00063 0.00000 0.02452 0.02359 2.02466 A11 1.79445 -0.00301 0.00000 -0.04375 -0.04123 1.75321 A12 1.56736 -0.00078 0.00000 -0.02500 -0.02567 1.54169 A13 2.08294 -0.00130 0.00000 0.00879 0.00674 2.08968 A14 2.13272 -0.00067 0.00000 -0.02387 -0.02170 2.11102 A15 1.71778 0.00661 0.00000 0.02475 0.02308 1.74087 A16 1.98992 0.00142 0.00000 0.00848 0.00848 1.99839 A17 1.77862 -0.00273 0.00000 0.01015 0.01224 1.79086 A18 1.58422 -0.00295 0.00000 -0.02220 -0.02314 1.56108 A19 1.51209 0.00568 0.00000 0.11160 0.10948 1.62158 A20 1.52552 0.00693 0.00000 0.08581 0.08473 1.61025 A21 1.97621 -0.00928 0.00000 -0.10082 -0.10202 1.87419 A22 1.99077 0.00163 0.00000 0.06624 0.05843 2.04920 A23 2.12085 -0.00140 0.00000 -0.04936 -0.04802 2.07284 A24 2.11043 -0.00098 0.00000 -0.04213 -0.03952 2.07091 A25 1.90287 0.00068 0.00000 0.07416 0.07312 1.97599 A26 1.61921 -0.00204 0.00000 -0.04683 -0.04809 1.57112 A27 1.59048 0.00006 0.00000 -0.08337 -0.08257 1.50790 A28 2.08160 0.00182 0.00000 0.01527 0.01759 2.09919 A29 2.08092 -0.00023 0.00000 0.02646 0.02609 2.10701 A30 2.02519 -0.00113 0.00000 -0.02043 -0.02389 2.00130 D1 -0.03363 0.00013 0.00000 0.02025 0.02038 -0.01325 D2 -2.96796 -0.00110 0.00000 0.01258 0.01460 -2.95335 D3 2.92976 0.00079 0.00000 0.02296 0.02142 2.95118 D4 -0.00457 -0.00044 0.00000 0.01529 0.01565 0.01108 D5 -2.92888 -0.00189 0.00000 0.01133 0.01342 -2.91545 D6 0.62086 0.00035 0.00000 0.02766 0.02887 0.64973 D7 -1.01976 -0.00212 0.00000 0.01002 0.01407 -1.00570 D8 0.03231 -0.00127 0.00000 0.01408 0.01445 0.04676 D9 -2.70114 0.00097 0.00000 0.03041 0.02989 -2.67124 D10 1.94143 -0.00150 0.00000 0.01277 0.01509 1.95652 D11 2.93025 0.00161 0.00000 0.00550 0.00325 2.93350 D12 -0.64919 0.00046 0.00000 -0.00987 -0.01143 -0.66063 D13 1.03108 0.00107 0.00000 -0.02568 -0.02928 1.00179 D14 -0.00162 0.00034 0.00000 -0.00199 -0.00229 -0.00391 D15 2.70212 -0.00081 0.00000 -0.01735 -0.01697 2.68515 D16 -1.90080 -0.00020 0.00000 -0.03316 -0.03482 -1.93562 D17 3.07108 -0.00050 0.00000 -0.14585 -0.14850 2.92258 D18 -1.21719 0.00012 0.00000 -0.09510 -0.09088 -1.30807 D19 0.92437 0.00030 0.00000 -0.12297 -0.12038 0.80399 D20 -1.05588 -0.00058 0.00000 -0.14152 -0.14545 -1.20134 D21 0.93904 0.00004 0.00000 -0.09077 -0.08784 0.85120 D22 3.08059 0.00022 0.00000 -0.11864 -0.11733 2.96326 D23 0.95608 -0.00044 0.00000 -0.12703 -0.13029 0.82579 D24 2.95100 0.00018 0.00000 -0.07628 -0.07267 2.87833 D25 -1.19063 0.00036 0.00000 -0.10415 -0.10217 -1.29280 D26 -0.84336 -0.00091 0.00000 -0.08790 -0.09151 -0.93487 D27 1.29128 0.00037 0.00000 -0.07132 -0.07455 1.21673 D28 -2.96498 -0.00085 0.00000 -0.09924 -0.09928 -3.06426 D29 -2.98163 -0.00096 0.00000 -0.10896 -0.11122 -3.09286 D30 -0.84699 0.00033 0.00000 -0.09238 -0.09426 -0.94125 D31 1.17993 -0.00089 0.00000 -0.12030 -0.11899 1.06094 D32 1.29866 -0.00140 0.00000 -0.11352 -0.11564 1.18302 D33 -2.84988 -0.00012 0.00000 -0.09695 -0.09868 -2.94856 D34 -0.82296 -0.00134 0.00000 -0.12486 -0.12340 -0.94636 D35 -0.04540 -0.00121 0.00000 0.12618 0.12453 0.07913 D36 -1.87088 -0.00003 0.00000 0.12751 0.12570 -1.74517 D37 1.74394 -0.00080 0.00000 0.08351 0.08226 1.82620 D38 -1.80560 -0.00124 0.00000 0.07999 0.07926 -1.72634 D39 2.65210 -0.00006 0.00000 0.08132 0.08044 2.73254 D40 -0.01627 -0.00083 0.00000 0.03732 0.03700 0.02073 D41 1.72638 0.00071 0.00000 0.14312 0.14348 1.86986 D42 -0.09909 0.00189 0.00000 0.14445 0.14465 0.04556 D43 -2.76747 0.00112 0.00000 0.10044 0.10121 -2.66626 Item Value Threshold Converged? Maximum Force 0.013737 0.000450 NO RMS Force 0.002777 0.000300 NO Maximum Displacement 0.326480 0.001800 NO RMS Displacement 0.084410 0.001200 NO Predicted change in Energy=-4.830919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009489 -0.028649 0.055181 2 6 0 -0.046213 -0.011335 1.451824 3 1 0 0.975728 -0.112221 -0.433642 4 1 0 0.910849 -0.095014 1.993457 5 6 0 -1.149777 -0.151673 -0.707462 6 1 0 -1.068737 -0.374502 -1.780223 7 1 0 -2.078234 0.342167 -0.386466 8 6 0 -1.230643 -0.129822 2.152928 9 1 0 -1.206706 -0.309113 3.237555 10 1 0 -2.153072 0.346255 1.789620 11 6 0 -1.966940 -2.021618 0.021840 12 1 0 -2.934327 -1.857119 -0.474451 13 1 0 -1.214012 -2.612195 -0.519900 14 6 0 -1.913404 -1.985537 1.392395 15 1 0 -1.106168 -2.502867 1.929016 16 1 0 -2.822784 -1.815182 1.985519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397233 0.000000 3 H 1.102989 2.146980 0.000000 4 H 2.146704 1.102876 2.428027 0.000000 5 C 1.377322 2.429005 2.143433 3.397698 0.000000 6 H 2.147167 3.409336 2.462094 4.270542 1.098652 7 H 2.147618 2.762858 3.087941 3.845748 1.099522 8 C 2.429403 1.381471 3.399813 2.147704 2.861617 9 H 3.411670 2.150407 4.275450 2.465291 3.948568 10 H 2.782765 2.163523 3.865551 3.102238 2.736778 11 C 2.793681 3.126546 3.537310 3.985066 2.167103 12 H 3.489769 3.931749 4.281923 4.897036 2.479407 13 H 2.907972 3.466399 3.324496 4.143452 2.468497 14 C 3.040139 2.717979 3.897539 3.451341 2.890603 15 H 3.291765 2.749354 3.953686 3.141698 3.532850 16 H 3.851303 3.353810 4.814677 4.110846 3.580274 6 7 8 9 10 6 H 0.000000 7 H 1.864204 0.000000 8 C 3.944079 2.718402 0.000000 9 H 5.020100 3.783815 1.099606 0.000000 10 H 3.799875 2.177376 1.099781 1.849766 0.000000 11 C 2.601383 2.401371 2.943223 3.721754 2.960830 12 H 2.717281 2.361672 3.576201 4.377212 3.254417 13 H 2.572312 3.081062 3.647802 4.407120 3.868868 14 C 3.657103 2.934233 2.118549 2.591223 2.377495 15 H 4.276656 3.794811 2.386833 2.556353 3.038574 16 H 4.396937 3.291629 2.324516 2.539202 2.271277 11 12 13 14 15 11 C 0.000000 12 H 1.099637 0.000000 13 H 1.099620 1.879279 0.000000 14 C 1.372075 2.131640 2.130427 0.000000 15 H 2.147056 3.088011 2.453726 1.098736 0.000000 16 H 2.152004 2.462855 3.082288 1.098995 1.850101 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 1.183376 -0.837796 0.275515 2 6 0 1.348742 0.549597 0.268232 3 1 0 1.729580 -1.418099 1.038073 4 1 0 2.006919 0.994032 1.033488 5 6 0 0.223206 -1.466429 -0.486002 6 1 0 -0.019459 -2.521358 -0.298186 7 1 0 -0.009154 -1.090143 -1.492663 8 6 0 0.548202 1.376656 -0.495686 9 1 0 0.572865 2.463568 -0.330921 10 1 0 0.219986 1.075126 -1.501108 11 6 0 -1.590923 -0.514037 0.219847 12 1 0 -2.191894 -0.918690 -0.607372 13 1 0 -1.575779 -1.083557 1.160370 14 6 0 -1.354030 0.836688 0.264708 15 1 0 -1.111788 1.325197 1.218594 16 1 0 -1.772717 1.505853 -0.499955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3794069 3.7789361 2.3998108 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 141.8084569429 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) = 0.113183816783 A.U. after 16 cycles Convg = 0.2190D-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 0.001559844 -0.002203076 -0.004466349 2 6 -0.002825943 -0.002864975 0.005088209 3 1 0.000274466 -0.000846823 0.000330603 4 1 0.000016054 0.000029803 -0.000040502 5 6 0.000435429 0.003390875 -0.000124942 6 1 -0.001245599 0.000369871 0.000241194 7 1 -0.002574233 -0.003176379 -0.000392083 8 6 0.006065999 0.009871549 -0.001110104 9 1 -0.000231565 -0.000953163 -0.000429253 10 1 -0.001151224 -0.001466244 -0.001501336 11 6 0.000621090 -0.001052061 0.000465916 12 1 0.002771395 0.002003135 -0.003712443 13 1 -0.000482510 0.003789507 -0.003658765 14 6 -0.002097413 -0.005350696 0.008964662 15 1 0.001238773 -0.000820009 0.000321855 16 1 -0.002374563 -0.000721315 0.000023340 ------------------------------------------------------------------- Cartesian Forces: Max 0.009871549 RMS 0.002957771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007660420 RMS 0.001851199 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 --- -0.03805 -0.00400 0.00825 0.00961 0.01024 Eigenvalues --- 0.01824 0.01926 0.02065 0.02543 0.03010 Eigenvalues --- 0.03150 0.03217 0.03642 0.03719 0.03813 Eigenvalues --- 0.04719 0.04898 0.05273 0.06158 0.06903 Eigenvalues --- 0.07997 0.08535 0.09620 0.10784 0.11836 Eigenvalues --- 0.11934 0.14036 0.14418 0.34605 0.34684 Eigenvalues --- 0.34812 0.35602 0.37287 0.37333 0.38056 Eigenvalues --- 0.39223 0.41206 0.41418 0.45159 0.72765 Eigenvalues --- 0.74659 0.93794 Eigenvectors required to have negative eigenvalues: R8 R11 A12 D39 D6 1 0.56484 0.53318 -0.19817 0.19464 -0.18070 A18 D43 D12 D9 D36 1 -0.18018 -0.17657 0.16256 -0.12723 0.12286 RFO step: Lambda0=2.867754392D-04 Lambda=-4.98437737D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.09376068 RMS(Int)= 0.00575477 Iteration 2 RMS(Cart)= 0.00743319 RMS(Int)= 0.00218770 Iteration 3 RMS(Cart)= 0.00002437 RMS(Int)= 0.00218759 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00218759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 0.00357 0.00000 0.00093 0.00157 2.64196 R2 2.08435 0.00016 0.00000 -0.00281 -0.00281 2.08154 R3 2.60276 0.00051 0.00000 0.01224 0.01327 2.61603 R4 2.08413 -0.00001 0.00000 -0.00421 -0.00421 2.07993 R5 2.61060 -0.00298 0.00000 0.00527 0.00487 2.61547 R6 2.07615 -0.00040 0.00000 0.00191 0.00191 2.07806 R7 2.07780 0.00063 0.00000 0.00178 0.00178 2.07957 R8 4.09523 -0.00305 0.00000 -0.06862 -0.06823 4.02700 R9 2.07795 -0.00027 0.00000 -0.00158 -0.00158 2.07638 R10 2.07829 0.00083 0.00000 0.00526 0.00526 2.08354 R11 4.00348 0.00470 0.00000 -0.05101 -0.05179 3.95169 R12 2.07801 -0.00046 0.00000 -0.00204 -0.00204 2.07598 R13 2.07798 -0.00056 0.00000 -0.00400 -0.00400 2.07398 R14 2.59285 0.00766 0.00000 0.01170 0.01098 2.60382 R15 2.07631 0.00145 0.00000 0.00188 0.00188 2.07819 R16 2.07680 0.00187 0.00000 0.00394 0.00394 2.08074 A1 2.05715 0.00010 0.00000 0.01309 0.01488 2.07203 A2 2.13273 -0.00063 0.00000 -0.01936 -0.02321 2.10953 A3 2.07984 0.00065 0.00000 0.00864 0.01059 2.09042 A4 2.05687 0.00006 0.00000 0.02147 0.02404 2.08091 A5 2.12794 0.00035 0.00000 -0.03480 -0.04019 2.08775 A6 2.08090 -0.00021 0.00000 0.01783 0.02029 2.10118 A7 2.09176 0.00013 0.00000 -0.01165 -0.01149 2.08027 A8 2.09131 0.00200 0.00000 0.06820 0.06621 2.15752 A9 1.77513 -0.00129 0.00000 -0.06086 -0.06062 1.71450 A10 2.02466 -0.00102 0.00000 -0.03064 -0.03122 1.99345 A11 1.75321 0.00000 0.00000 0.01367 0.01362 1.76683 A12 1.54169 -0.00139 0.00000 -0.01152 -0.00942 1.53226 A13 2.08968 0.00016 0.00000 0.01147 0.01126 2.10095 A14 2.11102 0.00023 0.00000 -0.01504 -0.01531 2.09571 A15 1.74087 0.00051 0.00000 -0.04105 -0.04676 1.69410 A16 1.99839 0.00032 0.00000 0.01399 0.01477 2.01316 A17 1.79086 -0.00183 0.00000 -0.05344 -0.05146 1.73940 A18 1.56108 -0.00036 0.00000 0.07318 0.07535 1.63643 A19 1.62158 -0.00394 0.00000 -0.04136 -0.04050 1.58108 A20 1.61025 -0.00371 0.00000 -0.08089 -0.07954 1.53071 A21 1.87419 0.00400 0.00000 0.07780 0.07263 1.94681 A22 2.04920 -0.00219 0.00000 -0.03204 -0.03525 2.01395 A23 2.07284 0.00146 0.00000 0.01258 0.01433 2.08717 A24 2.07091 0.00211 0.00000 0.03544 0.03623 2.10714 A25 1.97599 -0.00584 0.00000 -0.10882 -0.11393 1.86206 A26 1.57112 0.00204 0.00000 0.11239 0.11267 1.68379 A27 1.50790 0.00373 0.00000 0.08907 0.08892 1.59682 A28 2.09919 0.00062 0.00000 -0.03699 -0.03487 2.06431 A29 2.10701 -0.00071 0.00000 -0.03793 -0.03446 2.07255 A30 2.00130 0.00033 0.00000 0.04624 0.03760 2.03891 D1 -0.01325 0.00043 0.00000 0.03392 0.03413 0.02088 D2 -2.95335 -0.00073 0.00000 0.00592 0.00672 -2.94663 D3 2.95118 0.00124 0.00000 0.05044 0.05064 3.00182 D4 0.01108 0.00008 0.00000 0.02244 0.02323 0.03431 D5 -2.91545 -0.00022 0.00000 -0.00694 -0.00694 -2.92240 D6 0.64973 -0.00295 0.00000 -0.06874 -0.06976 0.57997 D7 -1.00570 -0.00106 0.00000 -0.03656 -0.03461 -1.04031 D8 0.04676 0.00054 0.00000 0.01017 0.01011 0.05687 D9 -2.67124 -0.00218 0.00000 -0.05163 -0.05271 -2.72395 D10 1.95652 -0.00029 0.00000 -0.01945 -0.01756 1.93895 D11 2.93350 0.00050 0.00000 0.02281 0.02165 2.95516 D12 -0.66063 0.00238 0.00000 0.05294 0.05353 -0.60710 D13 1.00179 0.00232 0.00000 0.11109 0.11060 1.11239 D14 -0.00391 -0.00071 0.00000 -0.00585 -0.00639 -0.01030 D15 2.68515 0.00117 0.00000 0.02427 0.02548 2.71063 D16 -1.93562 0.00112 0.00000 0.08243 0.08255 -1.85307 D17 2.92258 0.00210 0.00000 -0.03438 -0.03650 2.88609 D18 -1.30807 -0.00066 0.00000 -0.07579 -0.07514 -1.38320 D19 0.80399 0.00109 0.00000 -0.05098 -0.05309 0.75090 D20 -1.20134 0.00178 0.00000 -0.06383 -0.06500 -1.26633 D21 0.85120 -0.00099 0.00000 -0.10523 -0.10364 0.74756 D22 2.96326 0.00077 0.00000 -0.08043 -0.08159 2.88167 D23 0.82579 0.00047 0.00000 -0.09644 -0.09795 0.72784 D24 2.87833 -0.00229 0.00000 -0.13785 -0.13659 2.74174 D25 -1.29280 -0.00054 0.00000 -0.11304 -0.11454 -1.40734 D26 -0.93487 -0.00037 0.00000 -0.19231 -0.18846 -1.12333 D27 1.21673 -0.00028 0.00000 -0.20688 -0.20860 1.00813 D28 -3.06426 -0.00019 0.00000 -0.17085 -0.16515 3.05377 D29 -3.09286 -0.00009 0.00000 -0.17005 -0.16928 3.02105 D30 -0.94125 0.00000 0.00000 -0.18462 -0.18943 -1.13068 D31 1.06094 0.00009 0.00000 -0.14859 -0.14598 0.91496 D32 1.18302 -0.00016 0.00000 -0.19718 -0.19547 0.98755 D33 -2.94856 -0.00006 0.00000 -0.21175 -0.21562 3.11901 D34 -0.94636 0.00002 0.00000 -0.17572 -0.17216 -1.11853 D35 0.07913 -0.00089 0.00000 0.13244 0.13175 0.21088 D36 -1.74517 0.00026 0.00000 0.08586 0.08589 -1.65928 D37 1.82620 -0.00047 0.00000 0.15219 0.15219 1.97839 D38 -1.72634 0.00073 0.00000 0.12777 0.12730 -1.59905 D39 2.73254 0.00188 0.00000 0.08119 0.08143 2.81397 D40 0.02073 0.00116 0.00000 0.14752 0.14773 0.16846 D41 1.86986 -0.00198 0.00000 0.09824 0.09746 1.96732 D42 0.04556 -0.00083 0.00000 0.05166 0.05159 0.09715 D43 -2.66626 -0.00155 0.00000 0.11799 0.11790 -2.54836 Item Value Threshold Converged? Maximum Force 0.007660 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.331250 0.001800 NO RMS Displacement 0.096180 0.001200 NO Predicted change in Energy=-3.653469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002921 -0.088087 0.063271 2 6 0 -0.057775 -0.048648 1.459460 3 1 0 0.981597 -0.236293 -0.419988 4 1 0 0.871749 -0.146126 2.040763 5 6 0 -1.153128 -0.134474 -0.696864 6 1 0 -1.081532 -0.373088 -1.767937 7 1 0 -2.093823 0.356822 -0.405761 8 6 0 -1.287697 -0.097266 2.092328 9 1 0 -1.347641 -0.243310 3.179700 10 1 0 -2.165510 0.385474 1.631838 11 6 0 -1.956477 -1.949001 0.079844 12 1 0 -2.934149 -1.720197 -0.365846 13 1 0 -1.256216 -2.486506 -0.572254 14 6 0 -1.831642 -2.011743 1.450626 15 1 0 -0.960811 -2.535511 1.871019 16 1 0 -2.743793 -1.990471 2.066992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398064 0.000000 3 H 1.101503 2.155882 0.000000 4 H 2.160718 1.100650 2.464851 0.000000 5 C 1.384344 2.420103 2.155012 3.405123 0.000000 6 H 2.147228 3.401387 2.468234 4.286375 1.099664 7 H 2.194145 2.790869 3.132123 3.877248 1.100463 8 C 2.404756 1.384049 3.388326 2.160614 2.792684 9 H 3.400035 2.158905 4.287557 2.496460 3.882966 10 H 2.717859 2.158871 3.808000 3.110428 2.591933 11 C 2.702317 3.019893 3.437365 3.885155 2.130998 12 H 3.387374 3.794647 4.187835 4.770149 2.407514 13 H 2.782397 3.392238 3.177177 4.102862 2.357585 14 C 2.998471 2.645831 3.816508 3.337231 2.931933 15 H 3.191648 2.677562 3.782600 3.015998 3.520793 16 H 3.895947 3.369639 4.810482 4.058872 3.689694 6 7 8 9 10 6 H 0.000000 7 H 1.847438 0.000000 8 C 3.875594 2.663922 0.000000 9 H 4.956487 3.711128 1.098772 0.000000 10 H 3.648136 2.039061 1.102563 1.860149 0.000000 11 C 2.581342 2.360402 2.815366 3.590149 2.811077 12 H 2.685657 2.240925 3.374512 4.155610 3.002565 13 H 2.434483 2.968808 3.579031 4.372350 3.732708 14 C 3.688768 3.020763 2.091143 2.520180 2.427128 15 H 4.234696 3.851368 2.469994 2.667671 3.168700 16 H 4.481710 3.470843 2.388532 2.497986 2.483724 11 12 13 14 15 11 C 0.000000 12 H 1.098559 0.000000 13 H 1.097501 1.856150 0.000000 14 C 1.377884 2.144782 2.156052 0.000000 15 H 2.131585 3.092308 2.461555 1.099732 0.000000 16 H 2.137837 2.455196 3.069944 1.101081 1.874700 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 1.347705 -0.434686 0.331826 2 6 0 1.075203 0.935294 0.272814 3 1 0 1.993307 -0.811552 1.140824 4 1 0 1.525820 1.605570 1.020546 5 6 0 0.674638 -1.328474 -0.483362 6 1 0 0.752005 -2.405795 -0.276828 7 1 0 0.335124 -1.087393 -1.502003 8 6 0 0.091602 1.400875 -0.582381 9 1 0 -0.255255 2.441359 -0.516185 10 1 0 -0.071764 0.909930 -1.555997 11 6 0 -1.306840 -0.918883 0.185320 12 1 0 -1.721552 -1.443238 -0.686402 13 1 0 -1.095657 -1.550369 1.057751 14 6 0 -1.522100 0.434250 0.331119 15 1 0 -1.385258 0.879164 1.327481 16 1 0 -2.238020 0.932069 -0.341201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4034402 3.9004413 2.5142407 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 142.5993765832 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) = 0.113601769508 A.U. after 15 cycles Convg = 0.5083D-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 -0.001394871 0.003993551 0.001475296 2 6 0.001730381 0.001617742 -0.004027784 3 1 -0.000287101 0.000012281 -0.000042073 4 1 -0.000242640 -0.000319451 -0.000234916 5 6 0.001509977 -0.005902529 -0.000932300 6 1 -0.000128501 0.001283918 -0.000455677 7 1 0.002656796 0.001893395 0.001036691 8 6 -0.000881711 -0.005198617 0.003630304 9 1 0.000329322 0.001683898 0.000335959 10 1 -0.000789457 -0.002707318 0.001923537 11 6 -0.001389460 0.001225469 -0.012095872 12 1 -0.001670046 -0.001586646 -0.001068193 13 1 0.001005729 -0.001392462 -0.000481384 14 6 -0.001699054 0.002620507 0.004847870 15 1 -0.000776079 0.001169639 0.003564955 16 1 0.002026716 0.001606623 0.002523587 ------------------------------------------------------------------- Cartesian Forces: Max 0.012095872 RMS 0.002775794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012536880 RMS 0.001944997 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 --- -0.03849 -0.00009 0.00845 0.01009 0.01147 Eigenvalues --- 0.01837 0.01927 0.02069 0.02579 0.02994 Eigenvalues --- 0.03208 0.03252 0.03744 0.03777 0.03838 Eigenvalues --- 0.04752 0.04900 0.05581 0.06167 0.06957 Eigenvalues --- 0.08244 0.08687 0.09765 0.10788 0.11887 Eigenvalues --- 0.11971 0.14012 0.14411 0.34602 0.34685 Eigenvalues --- 0.34811 0.35603 0.37292 0.37334 0.38057 Eigenvalues --- 0.39223 0.41205 0.41435 0.45106 0.72751 Eigenvalues --- 0.74623 0.94212 Eigenvectors required to have negative eigenvalues: R8 R11 A12 D39 D6 1 0.56552 0.53518 -0.19198 0.18782 -0.18325 A18 D43 D12 D9 A26 1 -0.18307 -0.18166 0.15798 -0.12890 -0.11460 RFO step: Lambda0=2.186869354D-05 Lambda=-2.79675800D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04325664 RMS(Int)= 0.00110378 Iteration 2 RMS(Cart)= 0.00130796 RMS(Int)= 0.00053599 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00053599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64196 -0.00011 0.00000 -0.00293 -0.00282 2.63914 R2 2.08154 -0.00024 0.00000 0.00099 0.00099 2.08253 R3 2.61603 -0.00064 0.00000 -0.00334 -0.00324 2.61279 R4 2.07993 -0.00030 0.00000 0.00189 0.00189 2.08182 R5 2.61547 0.00338 0.00000 0.00069 0.00071 2.61618 R6 2.07806 0.00016 0.00000 -0.00160 -0.00160 2.07646 R7 2.07957 -0.00115 0.00000 0.00000 0.00000 2.07958 R8 4.02700 0.00120 0.00000 -0.02345 -0.02335 4.00365 R9 2.07638 0.00009 0.00000 0.00073 0.00073 2.07711 R10 2.08354 -0.00136 0.00000 -0.00325 -0.00325 2.08029 R11 3.95169 -0.00351 0.00000 0.02328 0.02310 3.97479 R12 2.07598 0.00159 0.00000 0.00202 0.00202 2.07799 R13 2.07398 0.00161 0.00000 0.00251 0.00251 2.07649 R14 2.60382 0.01254 0.00000 0.00525 0.00514 2.60896 R15 2.07819 0.00019 0.00000 -0.00037 -0.00037 2.07783 R16 2.08074 -0.00024 0.00000 -0.00167 -0.00167 2.07908 A1 2.07203 -0.00069 0.00000 -0.00643 -0.00609 2.06594 A2 2.10953 0.00157 0.00000 0.00962 0.00869 2.11822 A3 2.09042 -0.00091 0.00000 -0.00616 -0.00578 2.08465 A4 2.08091 -0.00087 0.00000 -0.01260 -0.01213 2.06877 A5 2.08775 0.00161 0.00000 0.02488 0.02390 2.11165 A6 2.10118 -0.00078 0.00000 -0.01395 -0.01350 2.08768 A7 2.08027 0.00063 0.00000 0.01133 0.01100 2.09128 A8 2.15752 -0.00224 0.00000 -0.04250 -0.04372 2.11381 A9 1.71450 0.00237 0.00000 0.03768 0.03794 1.75244 A10 1.99345 0.00067 0.00000 0.01139 0.01095 2.00440 A11 1.76683 0.00003 0.00000 -0.00680 -0.00693 1.75990 A12 1.53226 0.00006 0.00000 0.02160 0.02262 1.55489 A13 2.10095 0.00054 0.00000 -0.00292 -0.00339 2.09755 A14 2.09571 0.00021 0.00000 0.02058 0.02064 2.11635 A15 1.69410 0.00060 0.00000 0.02199 0.02060 1.71470 A16 2.01316 -0.00071 0.00000 -0.01655 -0.01601 1.99716 A17 1.73940 0.00168 0.00000 0.03731 0.03777 1.77717 A18 1.63643 -0.00246 0.00000 -0.06357 -0.06291 1.57352 A19 1.58108 0.00252 0.00000 0.01566 0.01587 1.59694 A20 1.53071 0.00171 0.00000 0.02324 0.02369 1.55440 A21 1.94681 -0.00389 0.00000 -0.02376 -0.02470 1.92212 A22 2.01395 -0.00021 0.00000 0.00593 0.00558 2.01953 A23 2.08717 0.00071 0.00000 0.00006 0.00044 2.08761 A24 2.10714 -0.00056 0.00000 -0.01084 -0.01089 2.09625 A25 1.86206 0.00288 0.00000 0.05042 0.04910 1.91116 A26 1.68379 -0.00206 0.00000 -0.05930 -0.05917 1.62461 A27 1.59682 -0.00297 0.00000 -0.03395 -0.03397 1.56285 A28 2.06431 -0.00005 0.00000 0.01572 0.01638 2.08069 A29 2.07255 0.00272 0.00000 0.02073 0.02116 2.09371 A30 2.03891 -0.00179 0.00000 -0.01824 -0.02023 2.01868 D1 0.02088 0.00016 0.00000 -0.00239 -0.00236 0.01852 D2 -2.94663 0.00050 0.00000 0.00979 0.01001 -2.93663 D3 3.00182 -0.00013 0.00000 -0.02412 -0.02411 2.97771 D4 0.03431 0.00021 0.00000 -0.01194 -0.01174 0.02257 D5 -2.92240 -0.00108 0.00000 -0.00282 -0.00280 -2.92520 D6 0.57997 0.00194 0.00000 0.06072 0.06014 0.64010 D7 -1.04031 0.00067 0.00000 0.01670 0.01753 -1.02278 D8 0.05687 -0.00135 0.00000 -0.02478 -0.02479 0.03208 D9 -2.72395 0.00168 0.00000 0.03876 0.03815 -2.68580 D10 1.93895 0.00040 0.00000 -0.00526 -0.00446 1.93450 D11 2.95516 0.00070 0.00000 -0.00221 -0.00255 2.95261 D12 -0.60710 0.00064 0.00000 -0.00307 -0.00292 -0.61002 D13 1.11239 -0.00185 0.00000 -0.06010 -0.06031 1.05208 D14 -0.01030 0.00105 0.00000 0.00992 0.00976 -0.00054 D15 2.71063 0.00098 0.00000 0.00907 0.00938 2.72001 D16 -1.85307 -0.00150 0.00000 -0.04797 -0.04800 -1.90107 D17 2.88609 -0.00082 0.00000 0.01885 0.01869 2.90478 D18 -1.38320 -0.00114 0.00000 0.02399 0.02408 -1.35913 D19 0.75090 -0.00178 0.00000 0.01760 0.01736 0.76827 D20 -1.26633 0.00063 0.00000 0.04112 0.04102 -1.22531 D21 0.74756 0.00030 0.00000 0.04626 0.04641 0.79397 D22 2.88167 -0.00034 0.00000 0.03987 0.03969 2.92136 D23 0.72784 0.00132 0.00000 0.05676 0.05636 0.78420 D24 2.74174 0.00100 0.00000 0.06189 0.06174 2.80348 D25 -1.40734 0.00036 0.00000 0.05551 0.05503 -1.35232 D26 -1.12333 0.00243 0.00000 0.08653 0.08731 -1.03602 D27 1.00813 0.00243 0.00000 0.09473 0.09426 1.10239 D28 3.05377 0.00002 0.00000 0.06632 0.06753 3.12130 D29 3.02105 0.00127 0.00000 0.07386 0.07376 3.09481 D30 -1.13068 0.00126 0.00000 0.08207 0.08071 -1.04997 D31 0.91496 -0.00114 0.00000 0.05366 0.05397 0.96894 D32 0.98755 0.00228 0.00000 0.09912 0.09960 1.08715 D33 3.11901 0.00228 0.00000 0.10733 0.10654 -3.05763 D34 -1.11853 -0.00013 0.00000 0.07892 0.07981 -1.03872 D35 0.21088 0.00062 0.00000 -0.05317 -0.05357 0.15731 D36 -1.65928 0.00129 0.00000 -0.02065 -0.02077 -1.68006 D37 1.97839 -0.00008 0.00000 -0.05456 -0.05462 1.92377 D38 -1.59905 -0.00033 0.00000 -0.05695 -0.05715 -1.65620 D39 2.81397 0.00034 0.00000 -0.02444 -0.02435 2.78962 D40 0.16846 -0.00103 0.00000 -0.05835 -0.05820 0.11026 D41 1.96732 -0.00014 0.00000 -0.04531 -0.04567 1.92165 D42 0.09715 0.00053 0.00000 -0.01280 -0.01287 0.08428 D43 -2.54836 -0.00084 0.00000 -0.04670 -0.04672 -2.59508 Item Value Threshold Converged? Maximum Force 0.012537 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.154161 0.001800 NO RMS Displacement 0.043123 0.001200 NO Predicted change in Energy=-1.574264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002007 -0.066472 0.059945 2 6 0 -0.053089 -0.028971 1.455080 3 1 0 0.979065 -0.196752 -0.424812 4 1 0 0.889779 -0.113038 2.018608 5 6 0 -1.153267 -0.159167 -0.700105 6 1 0 -1.083280 -0.391245 -1.771851 7 1 0 -2.077061 0.357041 -0.398184 8 6 0 -1.261030 -0.110292 2.126566 9 1 0 -1.279015 -0.258387 3.215553 10 1 0 -2.175803 0.341764 1.713417 11 6 0 -1.960729 -1.969606 0.047525 12 1 0 -2.930897 -1.767317 -0.428953 13 1 0 -1.235743 -2.524415 -0.564042 14 6 0 -1.869769 -1.997400 1.424847 15 1 0 -1.020487 -2.512596 1.896310 16 1 0 -2.780597 -1.921575 2.037287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396573 0.000000 3 H 1.102027 2.151160 0.000000 4 H 2.152628 1.101649 2.446484 0.000000 5 C 1.382631 2.423255 2.150357 3.401112 0.000000 6 H 2.151769 3.406703 2.470953 4.282282 1.098817 7 H 2.166817 2.771291 3.106011 3.855386 1.100465 8 C 2.420326 1.384423 3.396326 2.153519 2.829146 9 H 3.409610 2.157496 4.284271 2.481425 3.918933 10 H 2.761524 2.170275 3.849053 3.114126 2.668633 11 C 2.731056 3.063718 3.465328 3.931592 2.118640 12 H 3.422030 3.853985 4.213608 4.829571 2.412393 13 H 2.820098 3.420930 3.216019 4.123429 2.370594 14 C 3.013300 2.678797 3.844402 3.393889 2.899638 15 H 3.223827 2.701654 3.840436 3.069520 3.506798 16 H 3.882248 3.370491 4.813731 4.091799 3.639725 6 7 8 9 10 6 H 0.000000 7 H 1.853239 0.000000 8 C 3.912567 2.694191 0.000000 9 H 4.993012 3.751629 1.099158 0.000000 10 H 3.725319 2.113963 1.100843 1.849547 0.000000 11 C 2.563449 2.371809 2.875594 3.664616 2.857252 12 H 2.666578 2.289734 3.473451 4.276448 3.099699 13 H 2.456107 3.006346 3.614969 4.407050 3.779618 14 C 3.662946 2.984929 2.103366 2.565109 2.376682 15 H 4.237863 3.823071 2.425271 2.624632 3.084733 16 H 4.442108 3.408602 2.365967 2.531651 2.365031 11 12 13 14 15 11 C 0.000000 12 H 1.099626 0.000000 13 H 1.098831 1.861449 0.000000 14 C 1.380602 2.148372 2.153001 0.000000 15 H 2.144038 3.100315 2.469779 1.099539 0.000000 16 H 2.152590 2.475625 3.084947 1.100199 1.862033 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 1.238192 -0.717055 0.300680 2 6 0 1.271115 0.678677 0.265117 3 1 0 1.806282 -1.234281 1.090753 4 1 0 1.877116 1.210039 1.016149 5 6 0 0.354800 -1.436264 -0.482918 6 1 0 0.203639 -2.507945 -0.293054 7 1 0 0.100069 -1.106738 -1.501519 8 6 0 0.398951 1.391975 -0.539348 9 1 0 0.311414 2.482056 -0.428849 10 1 0 0.083002 1.007066 -1.521120 11 6 0 -1.490012 -0.647198 0.197288 12 1 0 -2.026742 -1.091544 -0.653391 13 1 0 -1.409424 -1.279029 1.092679 14 6 0 -1.406895 0.726350 0.309186 15 1 0 -1.180081 1.172284 1.288310 16 1 0 -1.962187 1.369183 -0.389995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3817820 3.8763921 2.4649121 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 142.3020959517 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) = 0.112063329759 A.U. after 15 cycles Convg = 0.3891D-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 0.001522327 -0.000348609 0.001941379 2 6 -0.000095537 0.000107349 -0.001630052 3 1 0.000125943 0.000218752 0.000110348 4 1 0.000003400 0.000232187 -0.000019320 5 6 -0.002245683 -0.001615970 0.000248699 6 1 -0.000054619 0.000738645 -0.000383282 7 1 -0.000205375 -0.000114648 0.000240130 8 6 -0.000596249 -0.002306048 -0.000596429 9 1 0.000629030 0.000030871 -0.000104622 10 1 0.000076486 0.000067869 -0.000314602 11 6 0.001215726 0.003364088 -0.005907144 12 1 -0.000317914 -0.000992382 -0.000801735 13 1 0.000158768 -0.000633809 -0.000477108 14 6 0.000169911 0.001517862 0.005855553 15 1 -0.000391776 -0.000524884 0.001319113 16 1 0.000005562 0.000258727 0.000519073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005907144 RMS 0.001536264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006400580 RMS 0.000842511 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04042 -0.00145 0.00866 0.01060 0.01478 Eigenvalues --- 0.01864 0.01927 0.02069 0.02623 0.03012 Eigenvalues --- 0.03123 0.03238 0.03729 0.03757 0.03916 Eigenvalues --- 0.04747 0.04931 0.05536 0.06166 0.06970 Eigenvalues --- 0.08098 0.08681 0.09794 0.10794 0.11868 Eigenvalues --- 0.11926 0.14041 0.14419 0.34603 0.34684 Eigenvalues --- 0.34819 0.35603 0.37292 0.37334 0.38057 Eigenvalues --- 0.39223 0.41205 0.41434 0.45124 0.72793 Eigenvalues --- 0.74641 0.93924 Eigenvectors required to have negative eigenvalues: R8 R11 A12 D6 D39 1 0.59078 0.51164 -0.20684 -0.20446 0.19384 D43 A18 D12 D9 D36 1 -0.16562 -0.14969 0.14863 -0.14060 0.12127 RFO step: Lambda0=2.010360864D-04 Lambda=-2.12913613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09199829 RMS(Int)= 0.00447656 Iteration 2 RMS(Cart)= 0.00526603 RMS(Int)= 0.00141614 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00141613 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63914 -0.00139 0.00000 0.00587 0.00696 2.64610 R2 2.08253 0.00004 0.00000 0.00038 0.00038 2.08291 R3 2.61279 0.00176 0.00000 -0.00523 -0.00428 2.60852 R4 2.08182 -0.00002 0.00000 0.00025 0.00025 2.08206 R5 2.61618 0.00003 0.00000 -0.01219 -0.01203 2.60415 R6 2.07646 0.00021 0.00000 0.00211 0.00211 2.07858 R7 2.07958 0.00018 0.00000 -0.00204 -0.00204 2.07753 R8 4.00365 -0.00156 0.00000 0.12131 0.12087 4.12452 R9 2.07711 -0.00012 0.00000 -0.00164 -0.00164 2.07546 R10 2.08029 0.00008 0.00000 0.00110 0.00110 2.08140 R11 3.97479 -0.00209 0.00000 0.01674 0.01644 3.99123 R12 2.07799 0.00045 0.00000 -0.00052 -0.00052 2.07747 R13 2.07649 0.00069 0.00000 0.00147 0.00147 2.07796 R14 2.60896 0.00640 0.00000 -0.00382 -0.00489 2.60407 R15 2.07783 0.00051 0.00000 -0.00051 -0.00051 2.07731 R16 2.07908 0.00030 0.00000 -0.00014 -0.00014 2.07894 A1 2.06594 -0.00012 0.00000 -0.00580 -0.00586 2.06008 A2 2.11822 -0.00001 0.00000 0.00686 0.00615 2.12437 A3 2.08465 0.00019 0.00000 0.00478 0.00486 2.08951 A4 2.06877 -0.00003 0.00000 -0.00205 -0.00158 2.06719 A5 2.11165 0.00013 0.00000 -0.00154 -0.00290 2.10874 A6 2.08768 -0.00003 0.00000 0.00727 0.00785 2.09553 A7 2.09128 -0.00018 0.00000 -0.00637 -0.00594 2.08534 A8 2.11381 0.00005 0.00000 0.04051 0.03742 2.15122 A9 1.75244 0.00042 0.00000 -0.03463 -0.03628 1.71617 A10 2.00440 -0.00003 0.00000 -0.01292 -0.01170 1.99270 A11 1.75990 0.00028 0.00000 0.06477 0.06651 1.82641 A12 1.55489 -0.00033 0.00000 -0.08065 -0.07892 1.47596 A13 2.09755 -0.00014 0.00000 -0.00146 -0.00052 2.09703 A14 2.11635 -0.00042 0.00000 -0.03520 -0.03605 2.08030 A15 1.71470 0.00099 0.00000 0.04778 0.04585 1.76055 A16 1.99716 0.00037 0.00000 0.02510 0.02481 2.02197 A17 1.77717 -0.00042 0.00000 -0.02744 -0.02599 1.75118 A18 1.57352 -0.00016 0.00000 0.00460 0.00568 1.57920 A19 1.59694 0.00014 0.00000 -0.04718 -0.04410 1.55284 A20 1.55440 0.00061 0.00000 0.02428 0.02638 1.58078 A21 1.92212 -0.00047 0.00000 0.00550 -0.00078 1.92134 A22 2.01953 -0.00038 0.00000 -0.00950 -0.00948 2.01005 A23 2.08761 0.00024 0.00000 0.01216 0.01235 2.09996 A24 2.09625 0.00000 0.00000 0.00352 0.00371 2.09996 A25 1.91116 -0.00090 0.00000 0.00530 -0.00085 1.91031 A26 1.62461 0.00007 0.00000 -0.04552 -0.04239 1.58222 A27 1.56285 0.00038 0.00000 0.01795 0.02007 1.58291 A28 2.08069 0.00048 0.00000 0.01628 0.01606 2.09675 A29 2.09371 0.00031 0.00000 -0.00414 -0.00337 2.09034 A30 2.01868 -0.00062 0.00000 -0.00301 -0.00320 2.01548 D1 0.01852 0.00001 0.00000 -0.04337 -0.04328 -0.02476 D2 -2.93663 -0.00038 0.00000 -0.06670 -0.06593 -3.00256 D3 2.97771 0.00044 0.00000 -0.00621 -0.00692 2.97080 D4 0.02257 0.00005 0.00000 -0.02954 -0.02957 -0.00700 D5 -2.92520 -0.00073 0.00000 -0.05284 -0.05180 -2.97700 D6 0.64010 -0.00029 0.00000 -0.10769 -0.10813 0.53197 D7 -1.02278 -0.00017 0.00000 0.00033 0.00239 -1.02039 D8 0.03208 -0.00033 0.00000 -0.01636 -0.01593 0.01615 D9 -2.68580 0.00011 0.00000 -0.07121 -0.07226 -2.75806 D10 1.93450 0.00023 0.00000 0.03680 0.03826 1.97276 D11 2.95261 0.00058 0.00000 0.01193 0.01110 2.96371 D12 -0.61002 0.00014 0.00000 -0.01427 -0.01396 -0.62398 D13 1.05208 0.00048 0.00000 0.01387 0.01212 1.06420 D14 -0.00054 0.00018 0.00000 -0.01066 -0.01090 -0.01144 D15 2.72001 -0.00025 0.00000 -0.03685 -0.03596 2.68405 D16 -1.90107 0.00009 0.00000 -0.00871 -0.00989 -1.91096 D17 2.90478 0.00031 0.00000 0.14198 0.14335 3.04812 D18 -1.35913 -0.00006 0.00000 0.13325 0.13401 -1.22511 D19 0.76827 0.00010 0.00000 0.14845 0.14926 0.91752 D20 -1.22531 0.00036 0.00000 0.14541 0.14623 -1.07909 D21 0.79397 -0.00001 0.00000 0.13668 0.13689 0.93086 D22 2.92136 0.00015 0.00000 0.15188 0.15214 3.07350 D23 0.78420 0.00028 0.00000 0.12045 0.11936 0.90356 D24 2.80348 -0.00009 0.00000 0.11173 0.11003 2.91351 D25 -1.35232 0.00008 0.00000 0.12693 0.12527 -1.22704 D26 -1.03602 0.00039 0.00000 0.14915 0.14987 -0.88615 D27 1.10239 0.00069 0.00000 0.14791 0.14854 1.25092 D28 3.12130 0.00009 0.00000 0.14511 0.14532 -3.01656 D29 3.09481 0.00032 0.00000 0.14271 0.14316 -3.04522 D30 -1.04997 0.00062 0.00000 0.14147 0.14183 -0.90814 D31 0.96894 0.00002 0.00000 0.13868 0.13862 1.10756 D32 1.08715 0.00003 0.00000 0.11864 0.11912 1.20627 D33 -3.05763 0.00033 0.00000 0.11740 0.11779 -2.93984 D34 -1.03872 -0.00027 0.00000 0.11461 0.11458 -0.92414 D35 0.15731 -0.00055 0.00000 -0.18572 -0.18495 -0.02764 D36 -1.68006 -0.00027 0.00000 -0.14051 -0.13920 -1.81926 D37 1.92377 -0.00051 0.00000 -0.16179 -0.16206 1.76170 D38 -1.65620 -0.00053 0.00000 -0.13622 -0.13512 -1.79131 D39 2.78962 -0.00026 0.00000 -0.09101 -0.08936 2.70026 D40 0.11026 -0.00050 0.00000 -0.11229 -0.11223 -0.00197 D41 1.92165 -0.00009 0.00000 -0.14991 -0.15038 1.77127 D42 0.08428 0.00019 0.00000 -0.10469 -0.10462 -0.02035 D43 -2.59508 -0.00005 0.00000 -0.12598 -0.12749 -2.72257 Item Value Threshold Converged? Maximum Force 0.006401 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.303471 0.001800 NO RMS Displacement 0.091618 0.001200 NO Predicted change in Energy=-1.272430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013604 -0.039959 0.033770 2 6 0 -0.026348 -0.053473 1.433903 3 1 0 0.961208 -0.108345 -0.476105 4 1 0 0.932778 -0.155509 1.966430 5 6 0 -1.178236 -0.115697 -0.703327 6 1 0 -1.121240 -0.259138 -1.792378 7 1 0 -2.141404 0.280504 -0.351226 8 6 0 -1.213757 -0.135410 2.128449 9 1 0 -1.207776 -0.313250 3.212226 10 1 0 -2.105261 0.374371 1.730345 11 6 0 -1.916199 -2.020140 0.066257 12 1 0 -2.838847 -1.874238 -0.513401 13 1 0 -1.113281 -2.556457 -0.459882 14 6 0 -1.948448 -1.993387 1.443635 15 1 0 -1.181077 -2.525029 2.024054 16 1 0 -2.902438 -1.823269 1.964442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400257 0.000000 3 H 1.102229 2.150909 0.000000 4 H 2.155033 1.101780 2.443156 0.000000 5 C 1.380368 2.428677 2.151490 3.403758 0.000000 6 H 2.147024 3.413207 2.468178 4.284667 1.099935 7 H 2.185967 2.787775 3.129378 3.874562 1.099383 8 C 2.416021 1.378059 3.393362 2.152734 2.832067 9 H 3.406365 2.150741 4.283721 2.481705 3.920645 10 H 2.724897 2.143083 3.808500 3.092925 2.649962 11 C 2.746278 3.051192 3.496940 3.899253 2.182602 12 H 3.412620 3.875221 4.190488 4.829984 2.426143 13 H 2.790295 3.321562 3.208897 3.979686 2.453731 14 C 3.089858 2.730903 3.962939 3.457249 2.954385 15 H 3.391136 2.791105 4.084182 3.175898 3.639162 16 H 3.905515 3.418412 4.881085 4.182141 3.606336 6 7 8 9 10 6 H 0.000000 7 H 1.846313 0.000000 8 C 3.923870 2.679981 0.000000 9 H 5.005645 3.731273 1.098288 0.000000 10 H 3.712036 2.084000 1.101427 1.863940 0.000000 11 C 2.680972 2.349037 2.880672 3.648624 2.922091 12 H 2.682258 2.270604 3.555814 4.356303 3.260182 13 H 2.655802 3.019469 3.545563 4.304101 3.790893 14 C 3.763465 2.903332 2.112066 2.549387 2.390203 15 H 4.438806 3.799369 2.392122 2.510863 3.057270 16 H 4.442169 3.219837 2.393201 2.590174 2.349449 11 12 13 14 15 11 C 0.000000 12 H 1.099351 0.000000 13 H 1.099606 1.856305 0.000000 14 C 1.378015 2.153369 2.153585 0.000000 15 H 2.151345 3.100067 2.485060 1.099268 0.000000 16 H 2.148146 2.479183 3.100967 1.100126 1.859867 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 1.376638 -0.457345 0.288489 2 6 0 1.104145 0.916141 0.290543 3 1 0 2.079943 -0.847079 1.042396 4 1 0 1.583553 1.545069 1.057705 5 6 0 0.668468 -1.336499 -0.505865 6 1 0 0.802406 -2.419432 -0.367395 7 1 0 0.235629 -1.056949 -1.477022 8 6 0 0.116194 1.441185 -0.514025 9 1 0 -0.203457 2.484075 -0.385806 10 1 0 -0.050886 1.006959 -1.512360 11 6 0 -1.329640 -0.923973 0.269468 12 1 0 -1.744506 -1.588906 -0.501455 13 1 0 -1.073614 -1.413121 1.220424 14 6 0 -1.582461 0.430065 0.229634 15 1 0 -1.548070 1.025299 1.153162 16 1 0 -2.201064 0.846637 -0.579115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3871605 3.7842154 2.4242123 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 141.9251351986 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) = 0.111979562220 A.U. after 15 cycles Convg = 0.3517D-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 -0.006425426 0.001526338 -0.006822710 2 6 -0.000255808 -0.001412928 0.003075130 3 1 -0.000424961 -0.000959838 -0.000337170 4 1 -0.000116680 -0.000934421 -0.000249805 5 6 0.008071517 0.002940068 0.000591180 6 1 -0.000553111 -0.001732394 0.000973566 7 1 0.001309579 0.000953598 0.001429334 8 6 0.003780384 0.008663170 0.002127550 9 1 -0.000846853 0.000209244 0.000210573 10 1 -0.002572291 -0.003095175 0.001483227 11 6 -0.001741262 -0.006631876 0.003194812 12 1 0.000446601 0.001433757 -0.000356973 13 1 0.000433675 0.002142405 -0.000114187 14 6 -0.001912902 -0.004534561 -0.006383260 15 1 0.000495719 0.000540082 0.000434317 16 1 0.000311818 0.000892532 0.000744416 ------------------------------------------------------------------- Cartesian Forces: Max 0.008663170 RMS 0.002998330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007885049 RMS 0.001422311 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 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04362 0.00134 0.00637 0.00867 0.01702 Eigenvalues --- 0.01901 0.01981 0.02259 0.02559 0.03026 Eigenvalues --- 0.03187 0.03448 0.03747 0.03762 0.04363 Eigenvalues --- 0.04758 0.05003 0.05540 0.06270 0.07034 Eigenvalues --- 0.08121 0.08709 0.09783 0.10910 0.11910 Eigenvalues --- 0.12009 0.14014 0.14457 0.34612 0.34685 Eigenvalues --- 0.34813 0.35608 0.37293 0.37334 0.38058 Eigenvalues --- 0.39222 0.41208 0.41441 0.45161 0.72906 Eigenvalues --- 0.74732 0.93758 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 0.57218 0.51614 -0.23354 -0.19748 -0.19486 D12 D39 D9 A18 D15 1 0.18195 0.16678 -0.16151 -0.16070 0.12355 RFO step: Lambda0=8.910625143D-04 Lambda=-1.58805756D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04214393 RMS(Int)= 0.00132476 Iteration 2 RMS(Cart)= 0.00119910 RMS(Int)= 0.00049979 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00049979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64610 0.00400 0.00000 -0.00609 -0.00590 2.64021 R2 2.08291 -0.00016 0.00000 -0.00199 -0.00199 2.08092 R3 2.60852 -0.00789 0.00000 0.00212 0.00209 2.61060 R4 2.08206 -0.00014 0.00000 -0.00097 -0.00097 2.08109 R5 2.60415 0.00058 0.00000 0.01027 0.01051 2.61466 R6 2.07858 -0.00077 0.00000 -0.00284 -0.00284 2.07574 R7 2.07753 -0.00035 0.00000 0.00350 0.00350 2.08103 R8 4.12452 0.00229 0.00000 -0.13249 -0.13248 3.99204 R9 2.07546 0.00017 0.00000 0.00159 0.00159 2.07705 R10 2.08140 0.00011 0.00000 -0.00083 -0.00083 2.08057 R11 3.99123 0.00471 0.00000 -0.00186 -0.00200 3.98922 R12 2.07747 0.00000 0.00000 0.00135 0.00135 2.07882 R13 2.07796 -0.00067 0.00000 -0.00010 -0.00010 2.07785 R14 2.60407 -0.00251 0.00000 0.00756 0.00736 2.61144 R15 2.07731 0.00031 0.00000 0.00047 0.00047 2.07778 R16 2.07894 0.00022 0.00000 -0.00038 -0.00038 2.07856 A1 2.06008 0.00029 0.00000 0.01268 0.01272 2.07281 A2 2.12437 0.00041 0.00000 -0.01985 -0.02038 2.10399 A3 2.08951 -0.00075 0.00000 0.00296 0.00293 2.09244 A4 2.06719 -0.00046 0.00000 0.00331 0.00331 2.07051 A5 2.10874 0.00083 0.00000 -0.00024 -0.00033 2.10841 A6 2.09553 -0.00042 0.00000 -0.00445 -0.00437 2.09116 A7 2.08534 0.00079 0.00000 0.01554 0.01502 2.10036 A8 2.15122 -0.00116 0.00000 -0.03942 -0.04131 2.10991 A9 1.71617 0.00004 0.00000 0.00085 0.00086 1.71702 A10 1.99270 0.00053 0.00000 0.00921 0.01065 2.00335 A11 1.82641 -0.00180 0.00000 -0.05898 -0.05868 1.76773 A12 1.47596 0.00107 0.00000 0.09599 0.09763 1.57360 A13 2.09703 0.00052 0.00000 -0.00349 -0.00356 2.09346 A14 2.08030 0.00201 0.00000 0.04692 0.04599 2.12629 A15 1.76055 -0.00260 0.00000 -0.04719 -0.04640 1.71415 A16 2.02197 -0.00129 0.00000 -0.02491 -0.02507 1.99690 A17 1.75118 0.00106 0.00000 0.02414 0.02403 1.77521 A18 1.57920 -0.00130 0.00000 -0.01790 -0.01684 1.56236 A19 1.55284 0.00001 0.00000 0.03014 0.03030 1.58314 A20 1.58078 -0.00185 0.00000 0.01933 0.01949 1.60027 A21 1.92134 0.00023 0.00000 -0.01423 -0.01463 1.90671 A22 2.01005 -0.00010 0.00000 0.01110 0.01049 2.02054 A23 2.09996 -0.00001 0.00000 -0.01038 -0.01020 2.08976 A24 2.09996 0.00072 0.00000 -0.01312 -0.01330 2.08667 A25 1.91031 0.00063 0.00000 0.01387 0.01331 1.92362 A26 1.58222 0.00014 0.00000 0.00451 0.00473 1.58695 A27 1.58291 -0.00161 0.00000 -0.00481 -0.00457 1.57834 A28 2.09675 -0.00045 0.00000 -0.00456 -0.00468 2.09207 A29 2.09034 0.00098 0.00000 0.00054 0.00063 2.09097 A30 2.01548 -0.00022 0.00000 -0.00206 -0.00211 2.01337 D1 -0.02476 0.00042 0.00000 0.02651 0.02638 0.00162 D2 -3.00256 0.00079 0.00000 0.03643 0.03620 -2.96636 D3 2.97080 -0.00007 0.00000 -0.00624 -0.00648 2.96432 D4 -0.00700 0.00030 0.00000 0.00368 0.00335 -0.00366 D5 -2.97700 0.00109 0.00000 0.01619 0.01629 -2.96071 D6 0.53197 0.00041 0.00000 0.06205 0.06129 0.59326 D7 -1.02039 -0.00075 0.00000 -0.04872 -0.04867 -1.06907 D8 0.01615 0.00067 0.00000 -0.01635 -0.01616 -0.00001 D9 -2.75806 -0.00001 0.00000 0.02951 0.02884 -2.72923 D10 1.97276 -0.00117 0.00000 -0.08126 -0.08113 1.89163 D11 2.96371 -0.00072 0.00000 -0.00359 -0.00349 2.96023 D12 -0.62398 0.00207 0.00000 0.03679 0.03739 -0.58659 D13 1.06420 -0.00046 0.00000 0.00032 -0.00034 1.06385 D14 -0.01144 -0.00035 0.00000 0.00576 0.00573 -0.00571 D15 2.68405 0.00245 0.00000 0.04614 0.04661 2.73066 D16 -1.91096 -0.00009 0.00000 0.00967 0.00887 -1.90209 D17 3.04812 -0.00017 0.00000 0.02027 0.02030 3.06842 D18 -1.22511 -0.00024 0.00000 0.03116 0.03154 -1.19357 D19 0.91752 -0.00021 0.00000 0.02183 0.02186 0.93938 D20 -1.07909 0.00009 0.00000 0.01700 0.01755 -1.06154 D21 0.93086 0.00002 0.00000 0.02789 0.02879 0.95965 D22 3.07350 0.00004 0.00000 0.01856 0.01911 3.09261 D23 0.90356 0.00088 0.00000 0.04930 0.04800 0.95155 D24 2.91351 0.00081 0.00000 0.06019 0.05924 2.97275 D25 -1.22704 0.00083 0.00000 0.05086 0.04956 -1.17748 D26 -0.88615 0.00015 0.00000 -0.02867 -0.02882 -0.91497 D27 1.25092 -0.00012 0.00000 -0.02841 -0.02859 1.22233 D28 -3.01656 -0.00038 0.00000 -0.03048 -0.03071 -3.04727 D29 -3.04522 0.00012 0.00000 -0.01703 -0.01696 -3.06218 D30 -0.90814 -0.00016 0.00000 -0.01677 -0.01673 -0.92487 D31 1.10756 -0.00041 0.00000 -0.01884 -0.01885 1.08871 D32 1.20627 0.00160 0.00000 0.00972 0.01008 1.21634 D33 -2.93984 0.00133 0.00000 0.00998 0.01031 -2.92953 D34 -0.92414 0.00107 0.00000 0.00791 0.00819 -0.91595 D35 -0.02764 0.00166 0.00000 0.01531 0.01525 -0.01239 D36 -1.81926 0.00128 0.00000 0.00254 0.00264 -1.81662 D37 1.76170 0.00054 0.00000 0.01876 0.01871 1.78041 D38 -1.79131 0.00149 0.00000 -0.00802 -0.00804 -1.79935 D39 2.70026 0.00111 0.00000 -0.02079 -0.02065 2.67961 D40 -0.00197 0.00038 0.00000 -0.00457 -0.00458 -0.00655 D41 1.77127 -0.00017 0.00000 0.02333 0.02319 1.79446 D42 -0.02035 -0.00055 0.00000 0.01056 0.01059 -0.00976 D43 -2.72257 -0.00128 0.00000 0.02678 0.02666 -2.69592 Item Value Threshold Converged? Maximum Force 0.007885 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.169161 0.001800 NO RMS Displacement 0.041989 0.001200 NO Predicted change in Energy=-3.858939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017873 -0.069165 0.039447 2 6 0 -0.035369 -0.058680 1.436435 3 1 0 0.945895 -0.197862 -0.477446 4 1 0 0.916640 -0.178057 1.977005 5 6 0 -1.197254 -0.133087 -0.677098 6 1 0 -1.179146 -0.311748 -1.760752 7 1 0 -2.112101 0.353866 -0.304743 8 6 0 -1.231352 -0.107613 2.130436 9 1 0 -1.228702 -0.270681 3.217396 10 1 0 -2.146946 0.365854 1.743536 11 6 0 -1.890956 -1.996111 0.037442 12 1 0 -2.827473 -1.879587 -0.527806 13 1 0 -1.083227 -2.532489 -0.481099 14 6 0 -1.916807 -1.973153 1.418922 15 1 0 -1.137117 -2.497520 1.989937 16 1 0 -2.872139 -1.832393 1.945579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397137 0.000000 3 H 1.101177 2.155271 0.000000 4 H 2.153904 1.101267 2.454705 0.000000 5 C 1.381471 2.412994 2.153404 3.393352 0.000000 6 H 2.155950 3.405037 2.485085 4.287309 1.098432 7 H 2.164073 2.741297 3.112165 3.829176 1.101234 8 C 2.417900 1.383620 3.398469 2.154616 2.807857 9 H 3.406769 2.154254 4.287894 2.479847 3.897052 10 H 2.761541 2.175614 3.849182 3.120241 2.647702 11 C 2.687297 3.025562 3.398020 3.866500 2.112498 12 H 3.390170 3.869081 4.131470 4.815357 2.393775 13 H 2.733845 3.300708 3.093191 3.947796 2.410092 14 C 3.022262 2.684273 3.865609 3.400331 2.880434 15 H 3.309686 2.732792 3.964258 3.098063 3.564721 16 H 3.858645 3.384161 4.808339 4.134327 3.545605 6 7 8 9 10 6 H 0.000000 7 H 1.852946 0.000000 8 C 3.896889 2.630357 0.000000 9 H 4.978565 3.684551 1.099128 0.000000 10 H 3.698082 2.048610 1.100989 1.849490 0.000000 11 C 2.564617 2.385034 2.895190 3.678016 2.924922 12 H 2.587520 2.355806 3.571238 4.378491 3.265596 13 H 2.564840 3.069320 3.566802 4.337719 3.805376 14 C 3.662613 2.902443 2.111005 2.570294 2.372613 15 H 4.341317 3.787684 2.395887 2.544377 3.046208 16 H 4.349193 3.228209 2.387723 2.599491 2.323579 11 12 13 14 15 11 C 0.000000 12 H 1.100067 0.000000 13 H 1.099551 1.863023 0.000000 14 C 1.381912 2.151236 2.148905 0.000000 15 H 2.152190 3.094863 2.471871 1.099516 0.000000 16 H 2.151861 2.474238 3.095013 1.099927 1.858672 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 1.225434 -0.729744 0.295798 2 6 0 1.257829 0.667007 0.301140 3 1 0 1.780149 -1.275608 1.074845 4 1 0 1.839089 1.178370 1.084359 5 6 0 0.350243 -1.408663 -0.529777 6 1 0 0.204349 -2.491129 -0.413445 7 1 0 0.085576 -1.011195 -1.522092 8 6 0 0.419276 1.398333 -0.521293 9 1 0 0.331260 2.485751 -0.387663 10 1 0 0.124303 1.037046 -1.518608 11 6 0 -1.460721 -0.660314 0.259547 12 1 0 -2.034064 -1.196808 -0.510907 13 1 0 -1.309367 -1.200216 1.205385 14 6 0 -1.425411 0.721113 0.249969 15 1 0 -1.255891 1.271007 1.186887 16 1 0 -1.965311 1.276392 -0.531064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3831947 3.8946463 2.4893555 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 142.4480445248 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) = 0.111828690562 A.U. after 15 cycles Convg = 0.3818D-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 0.001988241 0.000565869 0.001969896 2 6 0.000002943 0.001645281 -0.000657630 3 1 0.000166632 0.000260902 0.000038857 4 1 -0.000009178 0.000203637 0.000151442 5 6 -0.002426887 -0.002420154 -0.001584329 6 1 0.000320509 0.000205280 -0.000255484 7 1 -0.000268437 -0.000372286 -0.000824206 8 6 0.000068101 -0.002734118 0.000656562 9 1 0.000255760 0.000089487 0.000039886 10 1 0.000761499 0.000488311 -0.000016719 11 6 0.000108262 0.001920653 -0.003155081 12 1 0.000309888 0.000029279 -0.000682318 13 1 -0.000357887 0.000040672 -0.000918480 14 6 -0.000602766 0.000593730 0.004442935 15 1 -0.000018770 -0.000317621 0.000351112 16 1 -0.000297909 -0.000198922 0.000443558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004442935 RMS 0.001223153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005028211 RMS 0.000782122 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 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04807 0.00018 0.00833 0.01241 0.01615 Eigenvalues --- 0.01909 0.01969 0.02212 0.02739 0.03021 Eigenvalues --- 0.03242 0.03604 0.03741 0.03863 0.04524 Eigenvalues --- 0.04763 0.05090 0.05560 0.06321 0.07040 Eigenvalues --- 0.08216 0.08802 0.09882 0.10888 0.11896 Eigenvalues --- 0.11943 0.14080 0.14466 0.34613 0.34686 Eigenvalues --- 0.34819 0.35608 0.37296 0.37334 0.38058 Eigenvalues --- 0.39222 0.41212 0.41447 0.45161 0.72944 Eigenvalues --- 0.74840 0.93966 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 -0.59523 -0.50230 0.21498 0.20533 0.18421 D39 D12 A18 D9 R1 1 -0.17943 -0.15852 0.14284 0.13814 -0.10887 RFO step: Lambda0=3.296538956D-05 Lambda=-3.83972097D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02649758 RMS(Int)= 0.00031367 Iteration 2 RMS(Cart)= 0.00038752 RMS(Int)= 0.00013569 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 0.00037 0.00000 0.00135 0.00130 2.64150 R2 2.08092 0.00010 0.00000 0.00126 0.00126 2.08219 R3 2.61060 0.00322 0.00000 0.00096 0.00100 2.61160 R4 2.08109 0.00004 0.00000 0.00126 0.00126 2.08235 R5 2.61466 0.00040 0.00000 -0.00367 -0.00376 2.61090 R6 2.07574 0.00022 0.00000 0.00075 0.00075 2.07649 R7 2.08103 -0.00022 0.00000 -0.00094 -0.00094 2.08009 R8 3.99204 -0.00130 0.00000 0.01062 0.01067 4.00272 R9 2.07705 0.00003 0.00000 -0.00032 -0.00032 2.07673 R10 2.08057 -0.00042 0.00000 -0.00080 -0.00080 2.07977 R11 3.98922 -0.00022 0.00000 0.02676 0.02674 4.01596 R12 2.07882 0.00009 0.00000 0.00011 0.00011 2.07894 R13 2.07785 0.00015 0.00000 0.00045 0.00045 2.07830 R14 2.61144 0.00503 0.00000 -0.00169 -0.00163 2.60980 R15 2.07778 0.00032 0.00000 0.00003 0.00003 2.07782 R16 2.07856 0.00045 0.00000 0.00037 0.00037 2.07893 A1 2.07281 -0.00039 0.00000 -0.00612 -0.00604 2.06677 A2 2.10399 0.00043 0.00000 0.00968 0.00946 2.11345 A3 2.09244 -0.00007 0.00000 -0.00439 -0.00428 2.08816 A4 2.07051 -0.00013 0.00000 -0.00442 -0.00428 2.06622 A5 2.10841 0.00039 0.00000 0.00580 0.00544 2.11386 A6 2.09116 -0.00030 0.00000 -0.00274 -0.00258 2.08857 A7 2.10036 0.00009 0.00000 -0.00311 -0.00316 2.09720 A8 2.10991 -0.00001 0.00000 -0.00056 -0.00045 2.10947 A9 1.71702 0.00048 0.00000 0.01947 0.01924 1.73626 A10 2.00335 -0.00017 0.00000 0.00173 0.00169 2.00504 A11 1.76773 0.00045 0.00000 -0.00032 -0.00012 1.76761 A12 1.57360 -0.00075 0.00000 -0.01543 -0.01545 1.55814 A13 2.09346 0.00007 0.00000 0.00189 0.00183 2.09530 A14 2.12629 -0.00072 0.00000 -0.01566 -0.01555 2.11074 A15 1.71415 0.00128 0.00000 0.03401 0.03361 1.74777 A16 1.99690 0.00029 0.00000 0.00775 0.00761 2.00451 A17 1.77521 -0.00006 0.00000 -0.00617 -0.00601 1.76920 A18 1.56236 -0.00042 0.00000 -0.01540 -0.01514 1.54722 A19 1.58314 -0.00075 0.00000 -0.01702 -0.01684 1.56630 A20 1.60027 -0.00016 0.00000 -0.00552 -0.00542 1.59485 A21 1.90671 0.00061 0.00000 0.01017 0.00981 1.91651 A22 2.02054 -0.00054 0.00000 -0.00502 -0.00514 2.01540 A23 2.08976 0.00086 0.00000 0.00686 0.00688 2.09665 A24 2.08667 -0.00025 0.00000 0.00272 0.00277 2.08943 A25 1.92362 -0.00074 0.00000 -0.00416 -0.00460 1.91903 A26 1.58695 0.00018 0.00000 -0.00658 -0.00639 1.58056 A27 1.57834 0.00051 0.00000 0.00735 0.00750 1.58584 A28 2.09207 -0.00019 0.00000 -0.00073 -0.00074 2.09132 A29 2.09097 0.00045 0.00000 0.00003 0.00008 2.09105 A30 2.01337 -0.00023 0.00000 0.00248 0.00248 2.01585 D1 0.00162 -0.00010 0.00000 -0.00342 -0.00342 -0.00180 D2 -2.96636 0.00017 0.00000 0.00584 0.00597 -2.96039 D3 2.96432 -0.00024 0.00000 -0.00914 -0.00926 2.95506 D4 -0.00366 0.00003 0.00000 0.00012 0.00013 -0.00353 D5 -2.96071 -0.00003 0.00000 0.01270 0.01286 -2.94785 D6 0.59326 0.00027 0.00000 0.01778 0.01786 0.61112 D7 -1.06907 0.00087 0.00000 0.02419 0.02444 -1.04463 D8 -0.00001 -0.00020 0.00000 0.00676 0.00679 0.00678 D9 -2.72923 0.00010 0.00000 0.01184 0.01179 -2.71743 D10 1.89163 0.00070 0.00000 0.01824 0.01837 1.91000 D11 2.96023 0.00008 0.00000 -0.01665 -0.01680 2.94342 D12 -0.58659 -0.00088 0.00000 -0.03236 -0.03232 -0.61890 D13 1.06385 -0.00071 0.00000 -0.03220 -0.03261 1.03124 D14 -0.00571 0.00034 0.00000 -0.00713 -0.00715 -0.01286 D15 2.73066 -0.00063 0.00000 -0.02285 -0.02266 2.70800 D16 -1.90209 -0.00046 0.00000 -0.02269 -0.02296 -1.92504 D17 3.06842 -0.00020 0.00000 0.00417 0.00410 3.07252 D18 -1.19357 -0.00078 0.00000 -0.00167 -0.00167 -1.19524 D19 0.93938 -0.00096 0.00000 0.00150 0.00150 0.94088 D20 -1.06154 0.00019 0.00000 0.00730 0.00728 -1.05426 D21 0.95965 -0.00038 0.00000 0.00146 0.00152 0.96117 D22 3.09261 -0.00057 0.00000 0.00463 0.00468 3.09729 D23 0.95155 -0.00011 0.00000 0.00562 0.00563 0.95718 D24 2.97275 -0.00068 0.00000 -0.00022 -0.00014 2.97261 D25 -1.17748 -0.00087 0.00000 0.00295 0.00302 -1.17446 D26 -0.91497 0.00090 0.00000 0.05233 0.05240 -0.86258 D27 1.22233 0.00058 0.00000 0.04753 0.04764 1.26997 D28 -3.04727 0.00036 0.00000 0.05007 0.05014 -2.99713 D29 -3.06218 0.00040 0.00000 0.04061 0.04061 -3.02157 D30 -0.92487 0.00008 0.00000 0.03582 0.03585 -0.88903 D31 1.08871 -0.00013 0.00000 0.03835 0.03835 1.12706 D32 1.21634 0.00021 0.00000 0.03666 0.03659 1.25293 D33 -2.92953 -0.00011 0.00000 0.03187 0.03182 -2.89771 D34 -0.91595 -0.00033 0.00000 0.03440 0.03433 -0.88162 D35 -0.01239 -0.00047 0.00000 -0.03325 -0.03319 -0.04558 D36 -1.81662 -0.00009 0.00000 -0.02174 -0.02166 -1.83828 D37 1.78041 -0.00009 0.00000 -0.02677 -0.02680 1.75362 D38 -1.79935 -0.00035 0.00000 -0.02204 -0.02196 -1.82132 D39 2.67961 0.00003 0.00000 -0.01053 -0.01044 2.66917 D40 -0.00655 0.00003 0.00000 -0.01556 -0.01557 -0.02212 D41 1.79446 -0.00039 0.00000 -0.03202 -0.03202 1.76244 D42 -0.00976 -0.00001 0.00000 -0.02052 -0.02050 -0.03026 D43 -2.69592 -0.00001 0.00000 -0.02555 -0.02563 -2.72155 Item Value Threshold Converged? Maximum Force 0.005028 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.096528 0.001800 NO RMS Displacement 0.026410 0.001200 NO Predicted change in Energy=-1.808270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018654 -0.046440 0.036243 2 6 0 -0.026567 -0.038233 1.434021 3 1 0 0.947779 -0.153534 -0.482025 4 1 0 0.934101 -0.140944 1.963946 5 6 0 -1.194534 -0.141889 -0.683558 6 1 0 -1.165649 -0.329954 -1.765789 7 1 0 -2.118959 0.332714 -0.320492 8 6 0 -1.210242 -0.121091 2.141796 9 1 0 -1.191855 -0.300703 3.225821 10 1 0 -2.127775 0.358031 1.767870 11 6 0 -1.897442 -2.003705 0.041774 12 1 0 -2.818780 -1.879377 -0.546406 13 1 0 -1.081407 -2.539291 -0.464955 14 6 0 -1.947410 -1.979675 1.421709 15 1 0 -1.188198 -2.519410 2.005879 16 1 0 -2.908337 -1.814925 1.931357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397824 0.000000 3 H 1.101845 2.152644 0.000000 4 H 2.152374 1.101932 2.446042 0.000000 5 C 1.381998 2.420543 2.151803 3.397112 0.000000 6 H 2.154832 3.409016 2.479063 4.284344 1.098830 7 H 2.163862 2.755725 3.109246 3.842420 1.100739 8 C 2.420498 1.381629 3.397432 2.151798 2.825474 9 H 3.407999 2.153447 4.283434 2.477406 3.912604 10 H 2.758717 2.164152 3.844835 3.108457 2.670273 11 C 2.713073 3.049854 3.434062 3.896443 2.118147 12 H 3.397035 3.886947 4.143628 4.838196 2.382405 13 H 2.755894 3.312716 3.132048 3.964076 2.410004 14 C 3.062191 2.731114 3.916773 3.460933 2.894205 15 H 3.370887 2.798687 4.043443 3.187948 3.589668 16 H 3.881915 3.421780 4.842960 4.191373 3.545976 6 7 8 9 10 6 H 0.000000 7 H 1.853864 0.000000 8 C 3.913418 2.663564 0.000000 9 H 4.991765 3.719822 1.098958 0.000000 10 H 3.726360 2.088535 1.100566 1.853509 0.000000 11 C 2.569873 2.374692 2.902857 3.679161 2.934325 12 H 2.573024 2.331123 3.592408 4.400999 3.292318 13 H 2.565236 3.057089 3.558011 4.318020 3.804585 14 C 3.673264 2.900317 2.125153 2.577718 2.370069 15 H 4.361159 3.796437 2.402269 2.531982 3.036301 16 H 4.348676 3.210342 2.407673 2.629604 2.314680 11 12 13 14 15 11 C 0.000000 12 H 1.100126 0.000000 13 H 1.099790 1.860265 0.000000 14 C 1.381049 2.154721 2.150030 0.000000 15 H 2.150974 3.095578 2.473221 1.099533 0.000000 16 H 2.151295 2.480218 3.099143 1.100120 1.860305 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 1.257877 -0.705203 0.279305 2 6 0 1.264157 0.692572 0.289226 3 1 0 1.844034 -1.237643 1.045457 4 1 0 1.853857 1.208307 1.064162 5 6 0 0.375493 -1.409285 -0.517930 6 1 0 0.254624 -2.493195 -0.383920 7 1 0 0.083976 -1.029854 -1.509230 8 6 0 0.391436 1.416091 -0.500569 9 1 0 0.278425 2.498376 -0.346964 10 1 0 0.104892 1.058561 -1.501223 11 6 0 -1.455113 -0.688249 0.266629 12 1 0 -2.002288 -1.262615 -0.495591 13 1 0 -1.283070 -1.210277 1.219219 14 6 0 -1.466416 0.692389 0.234904 15 1 0 -1.332019 1.261883 1.165810 16 1 0 -2.007033 1.216567 -0.567117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3892475 3.8388575 2.4471290 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 142.1575993809 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) = 0.111725322153 A.U. after 13 cycles Convg = 0.3563D-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 -0.000039446 -0.000851765 -0.000215725 2 6 -0.000051262 -0.001087408 0.000044996 3 1 0.000032019 0.000189466 0.000053575 4 1 -0.000024691 0.000105660 -0.000055460 5 6 0.000421498 0.000725912 -0.000007667 6 1 0.000137935 0.000173332 0.000045557 7 1 -0.000464503 -0.000387857 -0.000280801 8 6 -0.000110076 0.000660372 0.000364337 9 1 -0.000038989 0.000059657 -0.000125826 10 1 -0.000477090 -0.000349357 0.000131812 11 6 0.000277585 0.000109847 -0.001507409 12 1 0.000037272 0.000093945 -0.000126886 13 1 -0.000245622 0.000035680 -0.000520102 14 6 0.000094524 -0.000285364 0.001169449 15 1 0.000104199 0.000507124 0.000525158 16 1 0.000346647 0.000300758 0.000504992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507409 RMS 0.000441880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002171638 RMS 0.000341952 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 9 10 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04795 -0.00419 0.00825 0.01272 0.01662 Eigenvalues --- 0.01904 0.01955 0.02241 0.03026 0.03190 Eigenvalues --- 0.03337 0.03623 0.03853 0.04079 0.04588 Eigenvalues --- 0.04788 0.05107 0.05566 0.06429 0.07052 Eigenvalues --- 0.08301 0.08793 0.09902 0.11008 0.11874 Eigenvalues --- 0.11945 0.14105 0.14518 0.34621 0.34686 Eigenvalues --- 0.34817 0.35609 0.37297 0.37334 0.38059 Eigenvalues --- 0.39222 0.41218 0.41446 0.45167 0.72952 Eigenvalues --- 0.74825 0.94167 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 -0.59742 -0.50121 0.21525 0.20621 0.18667 D39 D12 A18 D9 D15 1 -0.17706 -0.15691 0.14200 0.13840 -0.10852 RFO step: Lambda0=5.027350402D-08 Lambda=-4.19887520D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08626517 RMS(Int)= 0.00397951 Iteration 2 RMS(Cart)= 0.00483312 RMS(Int)= 0.00139893 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00139892 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 0.00039 0.00000 -0.00413 -0.00282 2.63869 R2 2.08219 -0.00002 0.00000 0.00005 0.00005 2.08224 R3 2.61160 -0.00005 0.00000 -0.00070 -0.00127 2.61032 R4 2.08235 -0.00006 0.00000 0.00116 0.00116 2.08351 R5 2.61090 0.00020 0.00000 -0.00147 0.00050 2.61140 R6 2.07649 -0.00007 0.00000 0.00130 0.00130 2.07778 R7 2.08009 0.00013 0.00000 0.00175 0.00175 2.08184 R8 4.00272 -0.00015 0.00000 -0.02279 -0.02339 3.97933 R9 2.07673 -0.00013 0.00000 -0.00036 -0.00036 2.07637 R10 2.07977 0.00020 0.00000 0.00288 0.00288 2.08264 R11 4.01596 -0.00073 0.00000 -0.03092 -0.03110 3.98486 R12 2.07894 0.00005 0.00000 0.00138 0.00138 2.08031 R13 2.07830 0.00004 0.00000 0.00050 0.00050 2.07880 R14 2.60980 0.00217 0.00000 0.00900 0.00748 2.61729 R15 2.07782 0.00010 0.00000 -0.00194 -0.00194 2.07587 R16 2.07893 -0.00002 0.00000 -0.00253 -0.00253 2.07640 A1 2.06677 -0.00013 0.00000 -0.00406 -0.00259 2.06418 A2 2.11345 0.00022 0.00000 0.00910 0.00587 2.11932 A3 2.08816 -0.00003 0.00000 -0.00129 0.00020 2.08836 A4 2.06622 -0.00023 0.00000 -0.00844 -0.00840 2.05783 A5 2.11386 0.00048 0.00000 0.02288 0.02212 2.13598 A6 2.08857 -0.00018 0.00000 -0.00827 -0.00826 2.08031 A7 2.09720 0.00004 0.00000 -0.01012 -0.00838 2.08882 A8 2.10947 0.00025 0.00000 0.04474 0.04268 2.15215 A9 1.73626 -0.00059 0.00000 -0.06828 -0.06951 1.66675 A10 2.00504 -0.00017 0.00000 -0.01791 -0.01846 1.98658 A11 1.76761 0.00027 0.00000 0.02976 0.02982 1.79743 A12 1.55814 0.00004 0.00000 0.00288 0.00502 1.56316 A13 2.09530 0.00008 0.00000 -0.01452 -0.01463 2.08067 A14 2.11074 0.00029 0.00000 0.04345 0.04272 2.15346 A15 1.74777 -0.00074 0.00000 -0.04093 -0.04212 1.70565 A16 2.00451 -0.00018 0.00000 -0.00949 -0.00986 1.99465 A17 1.76920 0.00019 0.00000 0.01103 0.01119 1.78039 A18 1.54722 0.00012 0.00000 -0.01341 -0.01181 1.53541 A19 1.56630 0.00007 0.00000 -0.00825 -0.00723 1.55906 A20 1.59485 -0.00011 0.00000 0.05241 0.05567 1.65051 A21 1.91651 -0.00017 0.00000 -0.02862 -0.03394 1.88258 A22 2.01540 -0.00024 0.00000 -0.01053 -0.01091 2.00449 A23 2.09665 0.00014 0.00000 -0.00086 0.00054 2.09718 A24 2.08943 0.00017 0.00000 0.00489 0.00432 2.09375 A25 1.91903 0.00021 0.00000 0.04324 0.03763 1.95666 A26 1.58056 -0.00036 0.00000 -0.08140 -0.07981 1.50075 A27 1.58584 -0.00046 0.00000 -0.02818 -0.02517 1.56067 A28 2.09132 0.00019 0.00000 0.03422 0.03476 2.12608 A29 2.09105 0.00035 0.00000 0.01120 0.01153 2.10258 A30 2.01585 -0.00032 0.00000 -0.02059 -0.02315 1.99269 D1 -0.00180 -0.00004 0.00000 -0.01275 -0.01270 -0.01449 D2 -2.96039 -0.00038 0.00000 -0.05027 -0.05008 -3.01047 D3 2.95506 0.00030 0.00000 0.01021 0.01033 2.96540 D4 -0.00353 -0.00005 0.00000 -0.02730 -0.02705 -0.03058 D5 -2.94785 -0.00023 0.00000 -0.02657 -0.02676 -2.97461 D6 0.61112 -0.00054 0.00000 -0.06883 -0.06992 0.54120 D7 -1.04463 -0.00028 0.00000 -0.04009 -0.03906 -1.08368 D8 0.00678 0.00010 0.00000 -0.00360 -0.00369 0.00309 D9 -2.71743 -0.00021 0.00000 -0.04585 -0.04686 -2.76429 D10 1.91000 0.00005 0.00000 -0.01712 -0.01599 1.89401 D11 2.94342 0.00011 0.00000 -0.02013 -0.02028 2.92314 D12 -0.61890 0.00060 0.00000 0.03114 0.03182 -0.58708 D13 1.03124 0.00036 0.00000 -0.00012 -0.00086 1.03038 D14 -0.01286 -0.00023 0.00000 -0.05815 -0.05818 -0.07104 D15 2.70800 0.00026 0.00000 -0.00689 -0.00607 2.70193 D16 -1.92504 0.00001 0.00000 -0.03815 -0.03876 -1.96380 D17 3.07252 0.00006 0.00000 0.14174 0.14051 -3.07016 D18 -1.19524 -0.00018 0.00000 0.13134 0.13005 -1.06519 D19 0.94088 -0.00008 0.00000 0.15248 0.14968 1.09056 D20 -1.05426 -0.00001 0.00000 0.11689 0.11669 -0.93757 D21 0.96117 -0.00025 0.00000 0.10649 0.10622 1.06739 D22 3.09729 -0.00015 0.00000 0.12763 0.12585 -3.06005 D23 0.95718 -0.00015 0.00000 0.10157 0.10152 1.05870 D24 2.97261 -0.00039 0.00000 0.09117 0.09106 3.06367 D25 -1.17446 -0.00029 0.00000 0.11231 0.11069 -1.06377 D26 -0.86258 -0.00004 0.00000 0.13851 0.13884 -0.72374 D27 1.26997 0.00006 0.00000 0.15079 0.14981 1.41978 D28 -2.99713 -0.00027 0.00000 0.12795 0.12832 -2.86881 D29 -3.02157 0.00008 0.00000 0.16509 0.16558 -2.85599 D30 -0.88903 0.00018 0.00000 0.17737 0.17655 -0.71248 D31 1.12706 -0.00015 0.00000 0.15453 0.15506 1.28212 D32 1.25293 0.00022 0.00000 0.17687 0.17749 1.43042 D33 -2.89771 0.00032 0.00000 0.18915 0.18847 -2.70925 D34 -0.88162 -0.00001 0.00000 0.16631 0.16698 -0.71464 D35 -0.04558 0.00015 0.00000 -0.16821 -0.17001 -0.21560 D36 -1.83828 0.00036 0.00000 -0.11201 -0.11197 -1.95025 D37 1.75362 -0.00011 0.00000 -0.16893 -0.17013 1.58349 D38 -1.82132 0.00011 0.00000 -0.13833 -0.13897 -1.96029 D39 2.66917 0.00032 0.00000 -0.08213 -0.08092 2.58825 D40 -0.02212 -0.00015 0.00000 -0.13905 -0.13909 -0.16121 D41 1.76244 -0.00002 0.00000 -0.11906 -0.12097 1.64147 D42 -0.03026 0.00020 0.00000 -0.06285 -0.06293 -0.09319 D43 -2.72155 -0.00027 0.00000 -0.11978 -0.12109 -2.84264 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.269979 0.001800 NO RMS Displacement 0.086227 0.001200 NO Predicted change in Energy=-1.366528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055221 -0.069033 0.020334 2 6 0 -0.033292 -0.091733 1.416310 3 1 0 0.901170 -0.165797 -0.518253 4 1 0 0.941628 -0.219818 1.915041 5 6 0 -1.243420 -0.119782 -0.682276 6 1 0 -1.225560 -0.259221 -1.772769 7 1 0 -2.189101 0.298817 -0.302642 8 6 0 -1.188233 -0.129945 2.174121 9 1 0 -1.118182 -0.354137 3.247489 10 1 0 -2.126710 0.364157 1.874586 11 6 0 -1.816951 -2.017350 0.028053 12 1 0 -2.696320 -1.984843 -0.633410 13 1 0 -0.942061 -2.535929 -0.391192 14 6 0 -1.975251 -1.927029 1.401018 15 1 0 -1.293839 -2.434723 2.097177 16 1 0 -2.952586 -1.672058 1.833605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396334 0.000000 3 H 1.101872 2.149707 0.000000 4 H 2.146244 1.102546 2.434230 0.000000 5 C 1.381323 2.422656 2.151346 3.395659 0.000000 6 H 2.149670 3.408780 2.470935 4.277639 1.099516 7 H 2.189309 2.784751 3.132432 3.871507 1.101662 8 C 2.434384 1.381891 3.408191 2.147441 2.856948 9 H 3.409649 2.144541 4.277156 2.456883 3.938739 10 H 2.813712 2.190947 3.895457 3.123677 2.748080 11 C 2.626727 2.969292 3.333899 3.794944 2.105771 12 H 3.327630 3.857064 4.032881 4.779601 2.364690 13 H 2.653567 3.172856 3.005190 3.772448 2.452206 14 C 3.007484 2.672031 3.880637 3.418622 2.853390 15 H 3.382890 2.746299 4.099581 3.152188 3.617576 16 H 3.775231 3.345719 4.759359 4.156986 3.414743 6 7 8 9 10 6 H 0.000000 7 H 1.844205 0.000000 8 C 3.949183 2.705536 0.000000 9 H 5.022303 3.765189 1.098767 0.000000 10 H 3.808394 2.179101 1.102088 1.848767 0.000000 11 C 2.585290 2.369069 2.926293 3.690436 3.029391 12 H 2.537528 2.362580 3.687439 4.495676 3.483145 13 H 2.678157 3.098183 3.525647 4.246320 3.866218 14 C 3.662861 2.811153 2.108695 2.572549 2.344513 15 H 4.440040 3.746047 2.308479 2.383885 2.928643 16 H 4.240833 3.005131 2.367912 2.664774 2.197709 11 12 13 14 15 11 C 0.000000 12 H 1.100855 0.000000 13 H 1.100056 1.854667 0.000000 14 C 1.385009 2.159209 2.156446 0.000000 15 H 2.174654 3.102492 2.515148 1.098505 0.000000 16 H 2.160767 2.499935 3.120610 1.098783 1.844606 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 1.071801 -0.924112 0.264882 2 6 0 1.326480 0.447799 0.317300 3 1 0 1.551779 -1.573020 1.014990 4 1 0 1.986918 0.819787 1.117958 5 6 0 0.102107 -1.445310 -0.569444 6 1 0 -0.185136 -2.502567 -0.476515 7 1 0 -0.170443 -0.993512 -1.536530 8 6 0 0.656064 1.355984 -0.479798 9 1 0 0.740596 2.428852 -0.258220 10 1 0 0.317641 1.129975 -1.503999 11 6 0 -1.508155 -0.436018 0.337561 12 1 0 -2.201831 -0.969384 -0.330434 13 1 0 -1.362052 -0.904787 1.321955 14 6 0 -1.299220 0.924192 0.181276 15 1 0 -1.071839 1.577026 1.034985 16 1 0 -1.700089 1.452419 -0.694854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3060933 3.9813479 2.5001288 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 142.5194777646 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) = 0.113657345519 A.U. after 15 cycles Convg = 0.2722D-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 -0.000323842 0.004839544 0.001628273 2 6 0.001297724 0.005477266 0.000990368 3 1 -0.000219485 -0.000249921 -0.000241979 4 1 -0.000118846 -0.000908294 0.000208874 5 6 -0.000895530 -0.004365656 -0.001197870 6 1 0.000321929 -0.000271581 -0.000154375 7 1 0.002611577 0.001255248 0.001627198 8 6 0.000251860 -0.000637148 -0.002911749 9 1 -0.000197197 0.001140304 0.001118411 10 1 0.003298224 0.001712359 -0.001504992 11 6 -0.002956186 -0.000900247 0.002383370 12 1 -0.000115268 0.000691372 0.000514635 13 1 -0.000318874 0.000011747 0.000380343 14 6 -0.000562028 -0.000743170 0.001082907 15 1 0.001107405 -0.004013498 -0.002337477 16 1 -0.003181463 -0.003038324 -0.001585937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005477266 RMS 0.001952502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007368679 RMS 0.001723727 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 8 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04738 0.00154 0.00859 0.01023 0.01647 Eigenvalues --- 0.01869 0.01961 0.02213 0.02989 0.03059 Eigenvalues --- 0.03443 0.03583 0.03771 0.04555 0.04765 Eigenvalues --- 0.04931 0.05353 0.05692 0.06683 0.07033 Eigenvalues --- 0.08518 0.08942 0.10080 0.11098 0.11975 Eigenvalues --- 0.12007 0.14323 0.14720 0.34646 0.34688 Eigenvalues --- 0.34809 0.35609 0.37301 0.37335 0.38059 Eigenvalues --- 0.39223 0.41214 0.41471 0.45209 0.72944 Eigenvalues --- 0.74766 0.93153 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 0.60475 0.51197 -0.21931 -0.20424 -0.18666 D12 D39 D9 A18 D15 1 0.16127 0.15567 -0.14976 -0.13927 0.12499 RFO step: Lambda0=1.309633988D-04 Lambda=-3.13891613D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04730370 RMS(Int)= 0.00121193 Iteration 2 RMS(Cart)= 0.00137331 RMS(Int)= 0.00052753 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00052753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 -0.00201 0.00000 -0.00101 -0.00053 2.63815 R2 2.08224 -0.00005 0.00000 -0.00031 -0.00031 2.08193 R3 2.61032 -0.00001 0.00000 0.00286 0.00267 2.61299 R4 2.08351 0.00009 0.00000 -0.00079 -0.00079 2.08271 R5 2.61140 -0.00125 0.00000 -0.00091 -0.00022 2.61117 R6 2.07778 0.00019 0.00000 -0.00088 -0.00088 2.07691 R7 2.08184 -0.00120 0.00000 -0.00168 -0.00168 2.08016 R8 3.97933 0.00161 0.00000 -0.00826 -0.00849 3.97084 R9 2.07637 0.00085 0.00000 0.00092 0.00092 2.07729 R10 2.08264 -0.00163 0.00000 -0.00367 -0.00367 2.07897 R11 3.98486 0.00737 0.00000 0.03434 0.03427 4.01913 R12 2.08031 -0.00020 0.00000 -0.00057 -0.00057 2.07974 R13 2.07880 -0.00040 0.00000 -0.00043 -0.00043 2.07837 R14 2.61729 -0.00307 0.00000 -0.00325 -0.00378 2.61350 R15 2.07587 0.00106 0.00000 0.00171 0.00171 2.07759 R16 2.07640 0.00150 0.00000 0.00239 0.00239 2.07879 A1 2.06418 0.00075 0.00000 0.00373 0.00431 2.06849 A2 2.11932 -0.00113 0.00000 -0.00619 -0.00745 2.11187 A3 2.08836 0.00023 0.00000 -0.00036 0.00018 2.08854 A4 2.05783 0.00135 0.00000 0.00767 0.00777 2.06560 A5 2.13598 -0.00235 0.00000 -0.01633 -0.01673 2.11925 A6 2.08031 0.00084 0.00000 0.00565 0.00571 2.08602 A7 2.08882 -0.00041 0.00000 0.00452 0.00497 2.09379 A8 2.15215 -0.00172 0.00000 -0.03526 -0.03664 2.11551 A9 1.66675 0.00460 0.00000 0.05459 0.05463 1.72138 A10 1.98658 0.00134 0.00000 0.01436 0.01402 2.00060 A11 1.79743 -0.00131 0.00000 -0.02020 -0.02055 1.77689 A12 1.56316 -0.00149 0.00000 0.00532 0.00673 1.56989 A13 2.08067 -0.00076 0.00000 0.00632 0.00605 2.08673 A14 2.15346 -0.00147 0.00000 -0.02926 -0.02985 2.12362 A15 1.70565 0.00516 0.00000 0.04185 0.04186 1.74751 A16 1.99465 0.00102 0.00000 0.00761 0.00732 2.00197 A17 1.78039 -0.00099 0.00000 -0.00511 -0.00550 1.77488 A18 1.53541 -0.00106 0.00000 0.00220 0.00313 1.53853 A19 1.55906 -0.00022 0.00000 -0.00003 0.00002 1.55909 A20 1.65051 -0.00064 0.00000 -0.03021 -0.02930 1.62122 A21 1.88258 0.00102 0.00000 0.02614 0.02499 1.90757 A22 2.00449 0.00035 0.00000 0.00658 0.00643 2.01092 A23 2.09718 -0.00072 0.00000 -0.00138 -0.00083 2.09635 A24 2.09375 0.00028 0.00000 -0.00368 -0.00395 2.08981 A25 1.95666 -0.00384 0.00000 -0.03018 -0.03145 1.92520 A26 1.50075 0.00394 0.00000 0.05632 0.05653 1.55728 A27 1.56067 0.00348 0.00000 0.02873 0.02944 1.59012 A28 2.12608 -0.00107 0.00000 -0.02605 -0.02599 2.10009 A29 2.10258 -0.00178 0.00000 -0.01392 -0.01370 2.08887 A30 1.99269 0.00184 0.00000 0.02316 0.02157 2.01426 D1 -0.01449 -0.00005 0.00000 0.01026 0.01026 -0.00424 D2 -3.01047 0.00116 0.00000 0.03367 0.03350 -2.97697 D3 2.96540 -0.00111 0.00000 -0.00971 -0.00950 2.95589 D4 -0.03058 0.00010 0.00000 0.01370 0.01374 -0.01684 D5 -2.97461 0.00006 0.00000 0.01334 0.01301 -2.96160 D6 0.54120 0.00232 0.00000 0.06313 0.06225 0.60346 D7 -1.08368 0.00129 0.00000 0.02518 0.02537 -1.05832 D8 0.00309 -0.00097 0.00000 -0.00654 -0.00661 -0.00353 D9 -2.76429 0.00129 0.00000 0.04326 0.04263 -2.72166 D10 1.89401 0.00026 0.00000 0.00531 0.00575 1.89975 D11 2.92314 0.00088 0.00000 0.01131 0.01154 2.93468 D12 -0.58708 -0.00288 0.00000 -0.03690 -0.03633 -0.62341 D13 1.03038 -0.00096 0.00000 -0.01125 -0.01125 1.01913 D14 -0.07104 0.00207 0.00000 0.03488 0.03492 -0.03612 D15 2.70193 -0.00168 0.00000 -0.01333 -0.01295 2.68898 D16 -1.96380 0.00023 0.00000 0.01233 0.01212 -1.95167 D17 -3.07016 -0.00086 0.00000 -0.06555 -0.06591 -3.13606 D18 -1.06519 -0.00054 0.00000 -0.05967 -0.05998 -1.12517 D19 1.09056 -0.00020 0.00000 -0.06889 -0.06988 1.02068 D20 -0.93757 -0.00010 0.00000 -0.04782 -0.04792 -0.98550 D21 1.06739 0.00022 0.00000 -0.04194 -0.04199 1.02540 D22 -3.06005 0.00056 0.00000 -0.05116 -0.05189 -3.11194 D23 1.05870 0.00078 0.00000 -0.03362 -0.03388 1.02482 D24 3.06367 0.00110 0.00000 -0.02775 -0.02795 3.03572 D25 -1.06377 0.00144 0.00000 -0.03697 -0.03785 -1.10162 D26 -0.72374 -0.00051 0.00000 -0.05945 -0.05910 -0.78284 D27 1.41978 -0.00064 0.00000 -0.06866 -0.06917 1.35061 D28 -2.86881 0.00076 0.00000 -0.05017 -0.04966 -2.91847 D29 -2.85599 -0.00114 0.00000 -0.07876 -0.07849 -2.93448 D30 -0.71248 -0.00127 0.00000 -0.08797 -0.08855 -0.80103 D31 1.28212 0.00013 0.00000 -0.06948 -0.06905 1.21308 D32 1.43042 -0.00190 0.00000 -0.08673 -0.08633 1.34409 D33 -2.70925 -0.00203 0.00000 -0.09594 -0.09640 -2.80564 D34 -0.71464 -0.00063 0.00000 -0.07745 -0.07689 -0.79153 D35 -0.21560 0.00069 0.00000 0.07865 0.07793 -0.13767 D36 -1.95025 -0.00115 0.00000 0.04072 0.04066 -1.90958 D37 1.58349 0.00150 0.00000 0.08679 0.08648 1.66996 D38 -1.96029 0.00061 0.00000 0.06237 0.06197 -1.89832 D39 2.58825 -0.00123 0.00000 0.02445 0.02471 2.61296 D40 -0.16121 0.00142 0.00000 0.07052 0.07052 -0.09068 D41 1.64147 0.00074 0.00000 0.05691 0.05623 1.69769 D42 -0.09319 -0.00110 0.00000 0.01898 0.01897 -0.07422 D43 -2.84264 0.00155 0.00000 0.06506 0.06478 -2.77786 Item Value Threshold Converged? Maximum Force 0.007369 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.153392 0.001800 NO RMS Displacement 0.047370 0.001200 NO Predicted change in Energy=-1.713125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031374 -0.048583 0.027783 2 6 0 -0.020503 -0.051662 1.423789 3 1 0 0.927551 -0.145743 -0.505868 4 1 0 0.948039 -0.155415 1.939387 5 6 0 -1.218342 -0.141399 -0.675388 6 1 0 -1.201313 -0.307967 -1.761611 7 1 0 -2.143324 0.319628 -0.296487 8 6 0 -1.191640 -0.127345 2.153175 9 1 0 -1.145821 -0.324200 3.233689 10 1 0 -2.116169 0.363063 1.813958 11 6 0 -1.860975 -2.011120 0.036326 12 1 0 -2.758514 -1.928541 -0.595197 13 1 0 -1.012406 -2.539610 -0.422199 14 6 0 -1.974773 -1.961289 1.413742 15 1 0 -1.261599 -2.505013 2.049708 16 1 0 -2.952765 -1.753230 1.872383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396051 0.000000 3 H 1.101708 2.152030 0.000000 4 H 2.150557 1.102125 2.445360 0.000000 5 C 1.382735 2.418556 2.152583 3.395652 0.000000 6 H 2.153594 3.406872 2.476948 4.282566 1.099052 7 H 2.168194 2.757458 3.112987 3.844649 1.100775 8 C 2.422749 1.381773 3.400268 2.150517 2.828724 9 H 3.405259 2.148571 4.279603 2.467378 3.914021 10 H 2.776012 2.171646 3.860662 3.110293 2.693960 11 C 2.683107 3.025205 3.398453 3.867279 2.101278 12 H 3.370406 3.885316 4.095538 4.827694 2.360601 13 H 2.714797 3.252910 3.082375 3.886492 2.420316 14 C 3.058778 2.732388 3.924869 3.475674 2.872047 15 H 3.411112 2.819756 4.109684 3.227272 3.607588 16 H 3.852648 3.419757 4.826692 4.215896 3.478126 6 7 8 9 10 6 H 0.000000 7 H 1.851446 0.000000 8 C 3.918963 2.665770 0.000000 9 H 4.995635 3.724469 1.099255 0.000000 10 H 3.751258 2.111067 1.100146 1.851902 0.000000 11 C 2.562901 2.371259 2.911643 3.685143 2.976885 12 H 2.532125 2.349883 3.640460 4.453657 3.386457 13 H 2.609586 3.077339 3.533228 4.276840 3.826774 14 C 3.662592 2.855849 2.126830 2.584459 2.362790 15 H 4.399636 3.776329 2.380947 2.484183 3.001954 16 H 4.285124 3.107399 2.413278 2.675879 2.276402 11 12 13 14 15 11 C 0.000000 12 H 1.100553 0.000000 13 H 1.099826 1.858017 0.000000 14 C 1.383007 2.156655 2.152042 0.000000 15 H 2.157983 3.093315 2.484676 1.099411 0.000000 16 H 2.151655 2.481415 3.106203 1.100050 1.859211 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 1.222995 -0.756446 0.267348 2 6 0 1.283933 0.637905 0.299466 3 1 0 1.793043 -1.325270 1.019176 4 1 0 1.897687 1.117107 1.079435 5 6 0 0.308989 -1.411012 -0.537694 6 1 0 0.157028 -2.493920 -0.427538 7 1 0 0.019195 -1.004627 -1.518803 8 6 0 0.450353 1.413653 -0.483257 9 1 0 0.382757 2.494905 -0.297015 10 1 0 0.153475 1.102039 -1.495720 11 6 0 -1.457439 -0.641448 0.300680 12 1 0 -2.042136 -1.238858 -0.415174 13 1 0 -1.272301 -1.123197 1.271895 14 6 0 -1.445007 0.738247 0.205835 15 1 0 -1.320647 1.355534 1.107054 16 1 0 -1.951041 1.230891 -0.637576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3809513 3.8691667 2.4596645 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 142.2571983556 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) = 0.111952087518 A.U. after 14 cycles Convg = 0.9291D-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 0.000841919 0.000290019 0.000932418 2 6 0.001168045 0.000558474 -0.000489983 3 1 0.000020729 0.000169539 -0.000014838 4 1 -0.000027721 -0.000296938 -0.000022170 5 6 -0.000862997 -0.001355428 -0.000619775 6 1 0.000154526 -0.000058724 -0.000074271 7 1 -0.000088315 0.000173540 0.000107837 8 6 -0.001414409 -0.001540465 0.000448151 9 1 -0.000426294 0.000217299 0.000062339 10 1 0.000196643 0.000366242 -0.000564001 11 6 -0.000031501 0.001311010 -0.002069061 12 1 -0.000253680 0.000000975 0.000148205 13 1 -0.000267898 -0.000436973 -0.000229350 14 6 0.000897374 0.001460050 0.002325566 15 1 0.000178423 -0.000093489 -0.000250955 16 1 -0.000084844 -0.000765132 0.000309887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325566 RMS 0.000758067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001821071 RMS 0.000334967 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 8 9 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05063 0.00154 0.00871 0.00994 0.01700 Eigenvalues --- 0.01876 0.01969 0.02235 0.03001 0.03064 Eigenvalues --- 0.03437 0.03592 0.03796 0.04550 0.04777 Eigenvalues --- 0.04924 0.05350 0.05738 0.06626 0.07031 Eigenvalues --- 0.08643 0.09051 0.10269 0.11129 0.11918 Eigenvalues --- 0.11977 0.14283 0.14649 0.34650 0.34688 Eigenvalues --- 0.34811 0.35609 0.37301 0.37335 0.38059 Eigenvalues --- 0.39222 0.41220 0.41476 0.45188 0.72959 Eigenvalues --- 0.74840 0.92965 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 0.60460 0.49622 -0.22363 -0.20604 -0.19816 D12 D9 D39 A18 D15 1 0.15698 -0.15370 0.14456 -0.13047 0.12745 RFO step: Lambda0=5.898496723D-05 Lambda=-4.87577282D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04998945 RMS(Int)= 0.00130335 Iteration 2 RMS(Cart)= 0.00160155 RMS(Int)= 0.00044849 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00044849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 -0.00005 0.00000 0.00810 0.00840 2.64655 R2 2.08193 0.00001 0.00000 0.00013 0.00013 2.08206 R3 2.61299 0.00123 0.00000 -0.00434 -0.00425 2.60874 R4 2.08271 -0.00001 0.00000 -0.00095 -0.00095 2.08177 R5 2.61117 0.00121 0.00000 0.00008 0.00029 2.61146 R6 2.07691 0.00008 0.00000 -0.00104 -0.00104 2.07587 R7 2.08016 0.00018 0.00000 0.00064 0.00064 2.08081 R8 3.97084 -0.00075 0.00000 0.07615 0.07613 4.04697 R9 2.07729 0.00000 0.00000 -0.00105 -0.00105 2.07624 R10 2.07897 0.00017 0.00000 0.00233 0.00233 2.08130 R11 4.01913 -0.00099 0.00000 -0.00952 -0.00970 4.00943 R12 2.07974 0.00012 0.00000 -0.00125 -0.00125 2.07849 R13 2.07837 0.00010 0.00000 -0.00103 -0.00103 2.07734 R14 2.61350 0.00182 0.00000 -0.00267 -0.00296 2.61054 R15 2.07759 0.00002 0.00000 0.00017 0.00017 2.07775 R16 2.07879 0.00006 0.00000 0.00016 0.00016 2.07895 A1 2.06849 0.00003 0.00000 -0.00392 -0.00387 2.06461 A2 2.11187 -0.00007 0.00000 0.00494 0.00467 2.11654 A3 2.08854 0.00004 0.00000 0.00128 0.00136 2.08991 A4 2.06560 0.00003 0.00000 -0.00111 -0.00115 2.06445 A5 2.11925 -0.00007 0.00000 -0.00332 -0.00345 2.11580 A6 2.08602 0.00002 0.00000 0.00264 0.00268 2.08870 A7 2.09379 0.00008 0.00000 0.00748 0.00753 2.10132 A8 2.11551 -0.00023 0.00000 0.00094 0.00058 2.11609 A9 1.72138 0.00020 0.00000 0.00303 0.00219 1.72357 A10 2.00060 0.00009 0.00000 0.00357 0.00346 2.00405 A11 1.77689 -0.00002 0.00000 0.00968 0.01018 1.78707 A12 1.56989 -0.00007 0.00000 -0.04407 -0.04404 1.52584 A13 2.08673 0.00008 0.00000 0.01088 0.01091 2.09763 A14 2.12362 -0.00023 0.00000 -0.00982 -0.00974 2.11388 A15 1.74751 0.00018 0.00000 -0.01197 -0.01290 1.73461 A16 2.00197 0.00006 0.00000 0.00201 0.00199 2.00396 A17 1.77488 -0.00010 0.00000 -0.00743 -0.00667 1.76821 A18 1.53853 0.00011 0.00000 0.01114 0.01111 1.54965 A19 1.55909 0.00023 0.00000 0.01022 0.01095 1.57004 A20 1.62122 0.00004 0.00000 -0.03974 -0.03880 1.58242 A21 1.90757 -0.00005 0.00000 0.00935 0.00728 1.91485 A22 2.01092 -0.00002 0.00000 0.00098 0.00087 2.01179 A23 2.09635 -0.00010 0.00000 0.00188 0.00194 2.09829 A24 2.08981 0.00002 0.00000 0.00553 0.00555 2.09535 A25 1.92520 -0.00001 0.00000 -0.00149 -0.00368 1.92152 A26 1.55728 0.00015 0.00000 0.01938 0.02024 1.57752 A27 1.59012 0.00017 0.00000 -0.01291 -0.01192 1.57820 A28 2.10009 0.00002 0.00000 -0.00365 -0.00350 2.09659 A29 2.08887 -0.00011 0.00000 0.00588 0.00596 2.09483 A30 2.01426 -0.00004 0.00000 -0.00462 -0.00466 2.00961 D1 -0.00424 -0.00014 0.00000 -0.02554 -0.02558 -0.02982 D2 -2.97697 -0.00001 0.00000 -0.01356 -0.01332 -2.99029 D3 2.95589 -0.00015 0.00000 -0.01096 -0.01132 2.94458 D4 -0.01684 -0.00002 0.00000 0.00102 0.00095 -0.01589 D5 -2.96160 -0.00002 0.00000 0.00423 0.00460 -2.95700 D6 0.60346 0.00011 0.00000 -0.02963 -0.02954 0.57392 D7 -1.05832 0.00011 0.00000 0.02063 0.02120 -1.03711 D8 -0.00353 -0.00003 0.00000 0.01845 0.01854 0.01501 D9 -2.72166 0.00010 0.00000 -0.01541 -0.01560 -2.73726 D10 1.89975 0.00010 0.00000 0.03485 0.03514 1.93490 D11 2.93468 0.00004 0.00000 0.02517 0.02467 2.95935 D12 -0.62341 -0.00019 0.00000 0.03434 0.03416 -0.58925 D13 1.01913 0.00001 0.00000 0.03791 0.03723 1.05635 D14 -0.03612 0.00017 0.00000 0.03766 0.03748 0.00136 D15 2.68898 -0.00005 0.00000 0.04682 0.04697 2.73595 D16 -1.95167 0.00014 0.00000 0.05039 0.05004 -1.90164 D17 -3.13606 -0.00026 0.00000 -0.08223 -0.08218 3.06494 D18 -1.12517 -0.00027 0.00000 -0.08117 -0.08126 -1.20643 D19 1.02068 -0.00025 0.00000 -0.09029 -0.09037 0.93031 D20 -0.98550 -0.00011 0.00000 -0.07008 -0.06999 -1.05549 D21 1.02540 -0.00012 0.00000 -0.06902 -0.06908 0.95632 D22 -3.11194 -0.00010 0.00000 -0.07815 -0.07819 3.09306 D23 1.02482 -0.00004 0.00000 -0.07564 -0.07564 0.94919 D24 3.03572 -0.00004 0.00000 -0.07458 -0.07472 2.96100 D25 -1.10162 -0.00002 0.00000 -0.08370 -0.08383 -1.18545 D26 -0.78284 -0.00022 0.00000 -0.09946 -0.09945 -0.88229 D27 1.35061 -0.00014 0.00000 -0.09544 -0.09534 1.25527 D28 -2.91847 -0.00017 0.00000 -0.09971 -0.09976 -3.01823 D29 -2.93448 -0.00034 0.00000 -0.10423 -0.10430 -3.03878 D30 -0.80103 -0.00025 0.00000 -0.10022 -0.10020 -0.90122 D31 1.21308 -0.00029 0.00000 -0.10448 -0.10462 1.10846 D32 1.34409 -0.00042 0.00000 -0.10821 -0.10826 1.23584 D33 -2.80564 -0.00033 0.00000 -0.10420 -0.10415 -2.90979 D34 -0.79153 -0.00037 0.00000 -0.10846 -0.10857 -0.90010 D35 -0.13767 0.00023 0.00000 0.10734 0.10723 -0.03044 D36 -1.90958 0.00004 0.00000 0.08572 0.08595 -1.82363 D37 1.66996 0.00038 0.00000 0.09308 0.09276 1.76272 D38 -1.89832 0.00002 0.00000 0.08757 0.08775 -1.81056 D39 2.61296 -0.00018 0.00000 0.06595 0.06647 2.67943 D40 -0.09068 0.00016 0.00000 0.07331 0.07328 -0.01740 D41 1.69769 0.00026 0.00000 0.06644 0.06611 1.76380 D42 -0.07422 0.00007 0.00000 0.04483 0.04482 -0.02939 D43 -2.77786 0.00041 0.00000 0.05218 0.05163 -2.72622 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.165805 0.001800 NO RMS Displacement 0.049986 0.001200 NO Predicted change in Energy=-2.689189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016524 -0.049519 0.033662 2 6 0 -0.029887 -0.051699 1.434091 3 1 0 0.953968 -0.143052 -0.479480 4 1 0 0.927351 -0.175598 1.965055 5 6 0 -1.186721 -0.130689 -0.694208 6 1 0 -1.155901 -0.301906 -1.778847 7 1 0 -2.122273 0.315943 -0.323105 8 6 0 -1.216670 -0.116478 2.139119 9 1 0 -1.205961 -0.289404 3.224073 10 1 0 -2.133088 0.359239 1.755835 11 6 0 -1.902151 -2.008104 0.047256 12 1 0 -2.827148 -1.884574 -0.534876 13 1 0 -1.089140 -2.536881 -0.470268 14 6 0 -1.940388 -1.979800 1.427875 15 1 0 -1.173859 -2.508944 2.012118 16 1 0 -2.895539 -1.816962 1.948894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400495 0.000000 3 H 1.101780 2.153618 0.000000 4 H 2.153387 1.101625 2.444897 0.000000 5 C 1.380487 2.423667 2.151467 3.397499 0.000000 6 H 2.155706 3.413720 2.482970 4.286338 1.098502 7 H 2.166800 2.756987 3.114224 3.844151 1.101116 8 C 2.424415 1.381925 3.401388 2.151888 2.833522 9 H 3.413361 2.154923 4.289874 2.479738 3.921542 10 H 2.759131 2.166989 3.844326 3.113857 2.671770 11 C 2.718792 3.042401 3.451563 3.878416 2.141564 12 H 3.404448 3.880842 4.163269 4.823537 2.406761 13 H 2.755253 3.305258 3.147188 3.946225 2.418559 14 C 3.061219 2.714337 3.922874 3.430398 2.913840 15 H 3.361917 2.771434 4.041430 3.140351 3.602842 16 H 3.883388 3.404871 4.849504 4.160388 3.570654 6 7 8 9 10 6 H 0.000000 7 H 1.853320 0.000000 8 C 3.922823 2.658882 0.000000 9 H 5.003187 3.713293 1.098701 0.000000 10 H 3.726391 2.079419 1.101378 1.853651 0.000000 11 C 2.608190 2.363644 2.902417 3.678421 2.928633 12 H 2.616365 2.320338 3.587486 4.393463 3.280819 13 H 2.590743 3.037700 3.561392 4.325848 3.799062 14 C 3.703217 2.893000 2.121698 2.573548 2.369766 15 H 4.386657 3.785861 2.396217 2.529076 3.035173 16 H 4.383811 3.210796 2.397172 2.610400 2.313970 11 12 13 14 15 11 C 0.000000 12 H 1.099889 0.000000 13 H 1.099283 1.857512 0.000000 14 C 1.381439 2.155876 2.153580 0.000000 15 H 2.154515 3.100062 2.483989 1.099500 0.000000 16 H 2.153970 2.485632 3.103821 1.100133 1.856615 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 1.307158 -0.609422 0.284465 2 6 0 1.195943 0.786611 0.294902 3 1 0 1.943673 -1.088306 1.045673 4 1 0 1.726510 1.346666 1.081295 5 6 0 0.496114 -1.386871 -0.517734 6 1 0 0.471391 -2.477864 -0.391914 7 1 0 0.148945 -1.026666 -1.498643 8 6 0 0.282557 1.438585 -0.511555 9 1 0 0.087148 2.510500 -0.370286 10 1 0 0.023673 1.048953 -1.508651 11 6 0 -1.405526 -0.790647 0.266216 12 1 0 -1.910522 -1.400474 -0.497228 13 1 0 -1.191466 -1.306781 1.212898 14 6 0 -1.510396 0.586503 0.237364 15 1 0 -1.407591 1.167329 1.165251 16 1 0 -2.086852 1.078092 -0.560340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3656833 3.8395320 2.4458019 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 142.0990040164 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) = 0.111645313539 A.U. after 14 cycles Convg = 0.9713D-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 -0.002175537 0.000107075 -0.001617972 2 6 -0.003132459 -0.000461386 0.001743758 3 1 -0.000065273 -0.000541299 0.000010536 4 1 0.000068735 0.000345973 0.000019123 5 6 0.002370555 0.002588845 0.001415062 6 1 0.000186445 -0.000411939 0.000324340 7 1 0.000174459 -0.000103225 -0.000488290 8 6 0.003654746 0.003186840 -0.001035941 9 1 0.000110174 -0.000019637 -0.000053856 10 1 0.000189737 -0.000495033 0.000289683 11 6 -0.001047730 -0.003081013 0.003339310 12 1 0.000355622 0.001044424 -0.000044431 13 1 0.000151793 0.000435131 -0.000196866 14 6 -0.001333143 -0.003464990 -0.003732354 15 1 0.000467217 0.000440418 0.000003183 16 1 0.000024659 0.000429815 0.000024716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732354 RMS 0.001529257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003433843 RMS 0.000693960 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 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05869 0.00185 0.01005 0.01309 0.01589 Eigenvalues --- 0.01884 0.01961 0.02242 0.03043 0.03081 Eigenvalues --- 0.03435 0.03620 0.03991 0.04567 0.04767 Eigenvalues --- 0.04903 0.05353 0.05763 0.06687 0.07036 Eigenvalues --- 0.08604 0.09219 0.10425 0.11136 0.11900 Eigenvalues --- 0.11996 0.14264 0.14661 0.34653 0.34691 Eigenvalues --- 0.34809 0.35610 0.37301 0.37335 0.38060 Eigenvalues --- 0.39222 0.41225 0.41480 0.45199 0.73004 Eigenvalues --- 0.75003 0.92295 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 0.59919 0.51715 -0.21970 -0.19458 -0.17617 D12 D39 D15 D9 A18 1 0.16723 0.16295 0.15607 -0.15300 -0.13260 RFO step: Lambda0=2.365228007D-04 Lambda=-1.94811356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01546348 RMS(Int)= 0.00016147 Iteration 2 RMS(Cart)= 0.00015927 RMS(Int)= 0.00005053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64655 0.00001 0.00000 -0.00540 -0.00537 2.64118 R2 2.08206 -0.00002 0.00000 0.00002 0.00002 2.08208 R3 2.60874 -0.00287 0.00000 0.00338 0.00341 2.61215 R4 2.08177 0.00003 0.00000 0.00025 0.00025 2.08202 R5 2.61146 -0.00343 0.00000 0.00075 0.00076 2.61222 R6 2.07587 -0.00025 0.00000 0.00080 0.00080 2.07667 R7 2.08081 -0.00035 0.00000 -0.00069 -0.00069 2.08012 R8 4.04697 0.00169 0.00000 -0.04599 -0.04600 4.00097 R9 2.07624 -0.00005 0.00000 0.00040 0.00040 2.07664 R10 2.08130 -0.00047 0.00000 -0.00100 -0.00100 2.08031 R11 4.00943 0.00290 0.00000 -0.00608 -0.00610 4.00333 R12 2.07849 -0.00016 0.00000 0.00039 0.00039 2.07888 R13 2.07734 0.00000 0.00000 0.00065 0.00065 2.07799 R14 2.61054 -0.00275 0.00000 0.00109 0.00106 2.61160 R15 2.07775 0.00012 0.00000 0.00010 0.00010 2.07786 R16 2.07895 0.00005 0.00000 -0.00032 -0.00032 2.07863 A1 2.06461 0.00001 0.00000 0.00210 0.00209 2.06671 A2 2.11654 0.00004 0.00000 -0.00180 -0.00185 2.11469 A3 2.08991 -0.00006 0.00000 -0.00197 -0.00197 2.08794 A4 2.06445 -0.00007 0.00000 0.00284 0.00286 2.06731 A5 2.11580 0.00015 0.00000 -0.00154 -0.00161 2.11419 A6 2.08870 -0.00007 0.00000 0.00013 0.00015 2.08885 A7 2.10132 -0.00006 0.00000 -0.00592 -0.00593 2.09538 A8 2.11609 0.00015 0.00000 0.00062 0.00028 2.11637 A9 1.72357 0.00008 0.00000 0.00861 0.00858 1.73215 A10 2.00405 -0.00004 0.00000 -0.00369 -0.00369 2.00037 A11 1.78707 -0.00049 0.00000 -0.01073 -0.01072 1.77635 A12 1.52584 0.00029 0.00000 0.02713 0.02711 1.55295 A13 2.09763 -0.00010 0.00000 -0.00180 -0.00178 2.09586 A14 2.11388 0.00019 0.00000 0.00197 0.00194 2.11582 A15 1.73461 0.00003 0.00000 -0.00006 -0.00011 1.73450 A16 2.00396 -0.00003 0.00000 -0.00254 -0.00255 2.00141 A17 1.76821 0.00005 0.00000 0.00659 0.00660 1.77480 A18 1.54965 -0.00023 0.00000 -0.00022 -0.00020 1.54945 A19 1.57004 -0.00047 0.00000 0.00374 0.00379 1.57383 A20 1.58242 -0.00019 0.00000 0.00577 0.00581 1.58823 A21 1.91485 -0.00007 0.00000 0.00285 0.00278 1.91763 A22 2.01179 -0.00003 0.00000 0.00150 0.00146 2.01325 A23 2.09829 0.00029 0.00000 -0.00286 -0.00286 2.09544 A24 2.09535 0.00004 0.00000 -0.00356 -0.00360 2.09175 A25 1.92152 -0.00036 0.00000 -0.00089 -0.00098 1.92054 A26 1.57752 -0.00001 0.00000 0.00332 0.00337 1.58089 A27 1.57820 -0.00011 0.00000 -0.00049 -0.00046 1.57773 A28 2.09659 -0.00003 0.00000 -0.00449 -0.00451 2.09208 A29 2.09483 0.00017 0.00000 0.00045 0.00048 2.09532 A30 2.00961 0.00007 0.00000 0.00357 0.00356 2.01317 D1 -0.02982 0.00033 0.00000 0.03527 0.03528 0.00546 D2 -2.99029 0.00026 0.00000 0.02622 0.02622 -2.96407 D3 2.94458 0.00026 0.00000 0.02369 0.02370 2.96828 D4 -0.01589 0.00019 0.00000 0.01464 0.01463 -0.00126 D5 -2.95700 0.00016 0.00000 0.00145 0.00145 -2.95555 D6 0.57392 0.00002 0.00000 0.02949 0.02946 0.60338 D7 -1.03711 -0.00041 0.00000 -0.00800 -0.00804 -1.04515 D8 0.01501 0.00010 0.00000 -0.00991 -0.00989 0.00512 D9 -2.73726 -0.00004 0.00000 0.01812 0.01812 -2.71913 D10 1.93490 -0.00047 0.00000 -0.01937 -0.01938 1.91552 D11 2.95935 0.00001 0.00000 -0.00734 -0.00734 2.95201 D12 -0.58925 0.00018 0.00000 -0.01475 -0.01473 -0.60398 D13 1.05635 -0.00004 0.00000 -0.01464 -0.01462 1.04173 D14 0.00136 -0.00006 0.00000 -0.01679 -0.01679 -0.01543 D15 2.73595 0.00011 0.00000 -0.02420 -0.02418 2.71176 D16 -1.90164 -0.00011 0.00000 -0.02409 -0.02407 -1.92571 D17 3.06494 0.00005 0.00000 -0.01603 -0.01596 3.04899 D18 -1.20643 0.00002 0.00000 -0.01446 -0.01439 -1.22082 D19 0.93031 -0.00004 0.00000 -0.01516 -0.01510 0.91520 D20 -1.05549 -0.00015 0.00000 -0.02281 -0.02280 -1.07829 D21 0.95632 -0.00018 0.00000 -0.02124 -0.02123 0.93510 D22 3.09306 -0.00024 0.00000 -0.02194 -0.02194 3.07111 D23 0.94919 -0.00015 0.00000 -0.02116 -0.02126 0.92792 D24 2.96100 -0.00019 0.00000 -0.01959 -0.01970 2.94131 D25 -1.18545 -0.00025 0.00000 -0.02028 -0.02041 -1.20586 D26 -0.88229 0.00003 0.00000 -0.01379 -0.01373 -0.89602 D27 1.25527 -0.00010 0.00000 -0.01745 -0.01742 1.23785 D28 -3.01823 -0.00003 0.00000 -0.01385 -0.01382 -3.03205 D29 -3.03878 0.00011 0.00000 -0.01402 -0.01399 -3.05277 D30 -0.90122 -0.00002 0.00000 -0.01767 -0.01767 -0.91889 D31 1.10846 0.00005 0.00000 -0.01408 -0.01408 1.09439 D32 1.23584 0.00018 0.00000 -0.01183 -0.01181 1.22403 D33 -2.90979 0.00006 0.00000 -0.01549 -0.01549 -2.92528 D34 -0.90010 0.00013 0.00000 -0.01189 -0.01190 -0.91200 D35 -0.03044 0.00001 0.00000 0.01911 0.01912 -0.01131 D36 -1.82363 0.00028 0.00000 0.01779 0.01782 -1.80581 D37 1.76272 -0.00028 0.00000 0.01812 0.01812 1.78085 D38 -1.81056 0.00051 0.00000 0.01389 0.01390 -1.79666 D39 2.67943 0.00078 0.00000 0.01257 0.01260 2.69203 D40 -0.01740 0.00022 0.00000 0.01290 0.01290 -0.00450 D41 1.76380 -0.00026 0.00000 0.02652 0.02650 1.79030 D42 -0.02939 0.00001 0.00000 0.02520 0.02520 -0.00420 D43 -2.72622 -0.00055 0.00000 0.02553 0.02550 -2.70072 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.060473 0.001800 NO RMS Displacement 0.015461 0.001200 NO Predicted change in Energy= 1.984024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016365 -0.056959 0.040440 2 6 0 -0.031993 -0.045626 1.437961 3 1 0 0.952507 -0.168738 -0.472134 4 1 0 0.925376 -0.143597 1.974346 5 6 0 -1.188427 -0.142640 -0.687335 6 1 0 -1.151743 -0.326104 -1.770217 7 1 0 -2.116166 0.332945 -0.334101 8 6 0 -1.220530 -0.118250 2.140051 9 1 0 -1.209483 -0.287500 3.225793 10 1 0 -2.138916 0.353260 1.757800 11 6 0 -1.906294 -1.996514 0.040984 12 1 0 -2.837697 -1.863650 -0.529147 13 1 0 -1.105030 -2.535364 -0.485129 14 6 0 -1.932091 -1.980219 1.422646 15 1 0 -1.153704 -2.509339 1.991125 16 1 0 -2.883374 -1.830130 1.954110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397654 0.000000 3 H 1.101790 2.152409 0.000000 4 H 2.152760 1.101755 2.446760 0.000000 5 C 1.382290 2.421494 2.151881 3.398928 0.000000 6 H 2.154066 3.409533 2.477428 4.285964 1.098925 7 H 2.168288 2.761756 3.112474 3.847987 1.100752 8 C 2.421184 1.382325 3.398256 2.152443 2.827673 9 H 3.409274 2.154374 4.285204 2.478800 3.915865 10 H 2.760947 2.168070 3.847335 3.111856 2.669837 11 C 2.708082 3.044752 3.431734 3.897377 2.117223 12 H 3.398304 3.879008 4.152303 4.835988 2.388931 13 H 2.757518 3.323926 3.136008 3.986492 2.402701 14 C 3.046215 2.711688 3.897763 3.441318 2.895126 15 H 3.333598 2.762988 3.997772 3.149538 3.574439 16 H 3.876339 3.403121 4.833308 4.165499 3.563383 6 7 8 9 10 6 H 0.000000 7 H 1.851185 0.000000 8 C 3.916392 2.669676 0.000000 9 H 4.996492 3.725570 1.098910 0.000000 10 H 3.725983 2.092124 1.100850 1.851870 0.000000 11 C 2.576833 2.368779 2.899004 3.680935 2.919419 12 H 2.597449 2.320275 3.575789 4.385762 3.260845 13 H 2.556260 3.045062 3.570343 4.339902 3.800500 14 C 3.679594 2.910459 2.118470 2.576586 2.366480 15 H 4.349047 3.796259 2.396653 2.542456 3.036372 16 H 4.373928 3.240897 2.393775 2.607450 2.315156 11 12 13 14 15 11 C 0.000000 12 H 1.100097 0.000000 13 H 1.099627 1.858836 0.000000 14 C 1.381999 2.154811 2.152167 0.000000 15 H 2.152308 3.099116 2.476869 1.099555 0.000000 16 H 2.154627 2.483903 3.099959 1.099963 1.858615 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 1.250174 -0.706692 0.285416 2 6 0 1.259136 0.690931 0.288314 3 1 0 1.833623 -1.236308 1.055504 4 1 0 1.853307 1.210373 1.057083 5 6 0 0.373363 -1.414721 -0.514973 6 1 0 0.256957 -2.498957 -0.378891 7 1 0 0.080270 -1.043342 -1.508870 8 6 0 0.392218 1.412886 -0.510470 9 1 0 0.286323 2.497438 -0.368567 10 1 0 0.096554 1.048716 -1.506379 11 6 0 -1.457652 -0.683318 0.256434 12 1 0 -2.008929 -1.236775 -0.518158 13 1 0 -1.299048 -1.225696 1.199753 14 6 0 -1.452246 0.698646 0.248300 15 1 0 -1.293344 1.251127 1.185603 16 1 0 -1.995676 1.247035 -0.535201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777844 3.8613763 2.4562540 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 142.2206518673 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) = 0.111662400984 A.U. after 13 cycles Convg = 0.8609D-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 -0.000155587 -0.000146399 0.000326364 2 6 -0.000309877 0.000340407 -0.000264067 3 1 0.000019382 0.000120094 0.000008162 4 1 -0.000032726 -0.000177039 -0.000025677 5 6 0.000030459 -0.000055295 0.000098834 6 1 0.000152731 -0.000164275 0.000054391 7 1 -0.000003028 0.000071085 0.000092826 8 6 -0.000065084 -0.000104912 -0.000255838 9 1 0.000154424 -0.000016700 -0.000060589 10 1 0.000046537 0.000075778 -0.000004890 11 6 0.000117022 0.000269997 -0.001393537 12 1 -0.000058339 -0.000009919 -0.000065423 13 1 -0.000064258 -0.000084004 -0.000280912 14 6 0.000298622 0.000058017 0.001410347 15 1 -0.000041258 -0.000216610 0.000268322 16 1 -0.000089021 0.000039774 0.000091688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410347 RMS 0.000323568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001527431 RMS 0.000193933 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 9 10 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05755 0.00163 0.01051 0.01240 0.01758 Eigenvalues --- 0.01881 0.02032 0.02104 0.03048 0.03073 Eigenvalues --- 0.03506 0.03594 0.04010 0.04546 0.04788 Eigenvalues --- 0.04865 0.05322 0.05741 0.06644 0.07050 Eigenvalues --- 0.08591 0.09182 0.10411 0.11117 0.11913 Eigenvalues --- 0.11975 0.14259 0.14632 0.34652 0.34692 Eigenvalues --- 0.34809 0.35611 0.37301 0.37335 0.38060 Eigenvalues --- 0.39223 0.41223 0.41480 0.45183 0.73014 Eigenvalues --- 0.74964 0.91824 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 -0.60258 -0.51107 0.21898 0.18964 0.18181 D12 D15 D39 D9 A18 1 -0.17285 -0.16988 -0.15361 0.15327 0.12849 RFO step: Lambda0=1.278879284D-06 Lambda=-1.35117490D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00479932 RMS(Int)= 0.00001294 Iteration 2 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64118 -0.00037 0.00000 -0.00100 -0.00099 2.64019 R2 2.08208 0.00000 0.00000 0.00015 0.00015 2.08223 R3 2.61215 -0.00020 0.00000 -0.00079 -0.00079 2.61136 R4 2.08202 -0.00003 0.00000 0.00013 0.00013 2.08215 R5 2.61222 -0.00026 0.00000 -0.00054 -0.00053 2.61168 R6 2.07667 -0.00002 0.00000 0.00001 0.00001 2.07668 R7 2.08012 0.00006 0.00000 0.00006 0.00006 2.08018 R8 4.00097 -0.00018 0.00000 0.00398 0.00398 4.00495 R9 2.07664 -0.00006 0.00000 0.00000 0.00000 2.07664 R10 2.08031 0.00000 0.00000 -0.00012 -0.00012 2.08018 R11 4.00333 -0.00008 0.00000 0.00078 0.00078 4.00411 R12 2.07888 0.00008 0.00000 0.00009 0.00009 2.07898 R13 2.07799 0.00013 0.00000 0.00009 0.00009 2.07809 R14 2.61160 0.00153 0.00000 0.00075 0.00075 2.61235 R15 2.07786 0.00021 0.00000 0.00025 0.00025 2.07811 R16 2.07863 0.00013 0.00000 0.00021 0.00021 2.07884 A1 2.06671 0.00000 0.00000 -0.00024 -0.00024 2.06647 A2 2.11469 -0.00001 0.00000 0.00057 0.00057 2.11526 A3 2.08794 0.00003 0.00000 0.00000 0.00000 2.08794 A4 2.06731 -0.00007 0.00000 -0.00047 -0.00047 2.06683 A5 2.11419 0.00015 0.00000 0.00080 0.00080 2.11499 A6 2.08885 -0.00008 0.00000 -0.00085 -0.00085 2.08800 A7 2.09538 0.00000 0.00000 -0.00135 -0.00135 2.09404 A8 2.11637 -0.00011 0.00000 0.00037 0.00037 2.11673 A9 1.73215 0.00016 0.00000 0.00207 0.00206 1.73421 A10 2.00037 0.00010 0.00000 0.00212 0.00212 2.00248 A11 1.77635 -0.00019 0.00000 -0.00274 -0.00273 1.77362 A12 1.55295 0.00003 0.00000 -0.00218 -0.00218 1.55077 A13 2.09586 -0.00005 0.00000 -0.00169 -0.00169 2.09417 A14 2.11582 -0.00006 0.00000 0.00055 0.00055 2.11636 A15 1.73450 0.00014 0.00000 -0.00072 -0.00073 1.73378 A16 2.00141 0.00006 0.00000 0.00143 0.00143 2.00284 A17 1.77480 -0.00012 0.00000 -0.00148 -0.00148 1.77332 A18 1.54945 0.00010 0.00000 0.00178 0.00178 1.55123 A19 1.57383 0.00007 0.00000 0.00052 0.00053 1.57436 A20 1.58823 0.00004 0.00000 -0.00207 -0.00206 1.58617 A21 1.91763 -0.00016 0.00000 0.00059 0.00057 1.91820 A22 2.01325 -0.00011 0.00000 -0.00051 -0.00051 2.01274 A23 2.09544 0.00004 0.00000 -0.00067 -0.00067 2.09477 A24 2.09175 0.00008 0.00000 0.00151 0.00151 2.09326 A25 1.92054 -0.00030 0.00000 -0.00077 -0.00079 1.91974 A26 1.58089 0.00020 0.00000 0.00439 0.00440 1.58529 A27 1.57773 0.00006 0.00000 -0.00397 -0.00397 1.57377 A28 2.09208 0.00007 0.00000 0.00077 0.00078 2.09286 A29 2.09532 0.00004 0.00000 -0.00033 -0.00033 2.09498 A30 2.01317 -0.00010 0.00000 -0.00030 -0.00030 2.01287 D1 0.00546 -0.00009 0.00000 -0.00588 -0.00588 -0.00041 D2 -2.96407 -0.00006 0.00000 -0.00237 -0.00237 -2.96644 D3 2.96828 0.00001 0.00000 -0.00377 -0.00378 2.96450 D4 -0.00126 0.00003 0.00000 -0.00026 -0.00026 -0.00152 D5 -2.95555 -0.00003 0.00000 0.00549 0.00550 -2.95005 D6 0.60338 -0.00003 0.00000 0.00182 0.00182 0.60520 D7 -1.04515 -0.00015 0.00000 0.00304 0.00305 -1.04210 D8 0.00512 0.00006 0.00000 0.00760 0.00760 0.01272 D9 -2.71913 0.00006 0.00000 0.00392 0.00392 -2.71521 D10 1.91552 -0.00005 0.00000 0.00515 0.00515 1.92067 D11 2.95201 0.00007 0.00000 -0.00130 -0.00130 2.95071 D12 -0.60398 -0.00004 0.00000 -0.00016 -0.00016 -0.60414 D13 1.04173 0.00014 0.00000 0.00163 0.00162 1.04335 D14 -0.01543 0.00009 0.00000 0.00222 0.00222 -0.01322 D15 2.71176 -0.00002 0.00000 0.00335 0.00335 2.71512 D16 -1.92571 0.00017 0.00000 0.00514 0.00514 -1.92057 D17 3.04899 -0.00005 0.00000 -0.01028 -0.01028 3.03871 D18 -1.22082 -0.00016 0.00000 -0.01080 -0.01080 -1.23162 D19 0.91520 -0.00009 0.00000 -0.00991 -0.00991 0.90529 D20 -1.07829 -0.00005 0.00000 -0.01190 -0.01190 -1.09019 D21 0.93510 -0.00016 0.00000 -0.01242 -0.01242 0.92267 D22 3.07111 -0.00009 0.00000 -0.01153 -0.01154 3.05958 D23 0.92792 0.00004 0.00000 -0.01042 -0.01042 0.91750 D24 2.94131 -0.00006 0.00000 -0.01094 -0.01094 2.93037 D25 -1.20586 0.00001 0.00000 -0.01005 -0.01005 -1.21591 D26 -0.89602 0.00001 0.00000 -0.00768 -0.00768 -0.90370 D27 1.23785 0.00011 0.00000 -0.00510 -0.00510 1.23275 D28 -3.03205 0.00001 0.00000 -0.00541 -0.00541 -3.03746 D29 -3.05277 0.00006 0.00000 -0.00511 -0.00511 -3.05788 D30 -0.91889 0.00015 0.00000 -0.00253 -0.00253 -0.92143 D31 1.09439 0.00006 0.00000 -0.00284 -0.00284 1.09154 D32 1.22403 -0.00002 0.00000 -0.00686 -0.00686 1.21717 D33 -2.92528 0.00007 0.00000 -0.00428 -0.00428 -2.92956 D34 -0.91200 -0.00002 0.00000 -0.00458 -0.00459 -0.91659 D35 -0.01131 0.00008 0.00000 0.01022 0.01022 -0.00110 D36 -1.80581 -0.00001 0.00000 0.00482 0.00482 -1.80099 D37 1.78085 -0.00003 0.00000 0.00452 0.00452 1.78537 D38 -1.79666 0.00008 0.00000 0.00950 0.00950 -1.78716 D39 2.69203 -0.00001 0.00000 0.00410 0.00410 2.69613 D40 -0.00450 -0.00003 0.00000 0.00380 0.00380 -0.00070 D41 1.79030 0.00006 0.00000 0.00878 0.00877 1.79908 D42 -0.00420 -0.00003 0.00000 0.00337 0.00337 -0.00082 D43 -2.70072 -0.00005 0.00000 0.00308 0.00308 -2.69765 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.016894 0.001800 NO RMS Displacement 0.004798 0.001200 NO Predicted change in Energy=-6.134193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015610 -0.055544 0.041503 2 6 0 -0.033758 -0.043652 1.438463 3 1 0 0.954741 -0.164260 -0.469101 4 1 0 0.922700 -0.143818 1.976213 5 6 0 -1.185480 -0.143017 -0.688784 6 1 0 -1.144685 -0.332033 -1.770568 7 1 0 -2.114481 0.332788 -0.339079 8 6 0 -1.222677 -0.117169 2.139254 9 1 0 -1.210720 -0.287173 3.224869 10 1 0 -2.141381 0.353113 1.756443 11 6 0 -1.909964 -1.996016 0.041337 12 1 0 -2.843980 -1.857805 -0.523319 13 1 0 -1.113970 -2.536417 -0.491249 14 6 0 -1.928870 -1.982298 1.423534 15 1 0 -1.148129 -2.512592 1.987930 16 1 0 -2.877665 -1.832533 1.959747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397128 0.000000 3 H 1.101870 2.151854 0.000000 4 H 2.152051 1.101826 2.445609 0.000000 5 C 1.381871 2.421057 2.151572 3.398034 0.000000 6 H 2.152872 3.408108 2.475794 4.283442 1.098930 7 H 2.168157 2.762385 3.111927 3.848662 1.100785 8 C 2.421026 1.382042 3.398070 2.151728 2.828400 9 H 3.408190 2.153088 4.283660 2.476121 3.916388 10 H 2.761688 2.168088 3.847946 3.111885 2.671896 11 C 2.711827 3.046939 3.438373 3.898509 2.119329 12 H 3.401007 3.877768 4.159485 4.834593 2.391338 13 H 2.764950 3.332345 3.147568 3.995113 2.402602 14 C 3.046794 2.711092 3.899044 3.437574 2.897839 15 H 3.332906 2.763947 3.996715 3.146357 3.575063 16 H 3.876688 3.399947 4.834230 4.158703 3.568287 6 7 8 9 10 6 H 0.000000 7 H 1.852471 0.000000 8 C 3.916497 2.672061 0.000000 9 H 4.996074 3.728654 1.098910 0.000000 10 H 3.728624 2.095794 1.100784 1.852665 0.000000 11 C 2.576332 2.368517 2.898911 3.680212 2.917799 12 H 2.602155 2.316207 3.570397 4.379878 3.252556 13 H 2.548903 3.042452 3.575489 4.344881 3.802246 14 C 3.679756 2.915627 2.118884 2.575655 2.368572 15 H 4.345245 3.800658 2.401355 2.546846 3.041775 16 H 4.378352 3.248949 2.390331 2.601418 2.315275 11 12 13 14 15 11 C 0.000000 12 H 1.100147 0.000000 13 H 1.099676 1.858622 0.000000 14 C 1.382394 2.154799 2.153486 0.000000 15 H 2.153246 3.100166 2.479529 1.099687 0.000000 16 H 2.154871 2.483423 3.100557 1.100076 1.858647 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 1.254486 -0.700206 0.286008 2 6 0 1.255930 0.696921 0.286934 3 1 0 1.842972 -1.225396 1.055408 4 1 0 1.845039 1.220211 1.057089 5 6 0 0.381586 -1.414523 -0.512342 6 1 0 0.268699 -2.498294 -0.369707 7 1 0 0.086834 -1.047779 -1.507504 8 6 0 0.385477 1.413874 -0.512022 9 1 0 0.274767 2.497777 -0.368831 10 1 0 0.091022 1.048011 -1.507595 11 6 0 -1.457113 -0.689459 0.252526 12 1 0 -2.003299 -1.239656 -0.528043 13 1 0 -1.301563 -1.237704 1.193015 14 6 0 -1.454927 0.692933 0.251409 15 1 0 -1.298377 1.241823 1.191369 16 1 0 -1.998723 1.243762 -0.530281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776763 3.8583406 2.4543056 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 142.2048075039 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) = 0.111655941947 A.U. after 12 cycles Convg = 0.7541D-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 0.000064811 -0.000012252 -0.000272242 2 6 -0.000168287 0.000154149 0.000373620 3 1 0.000000892 -0.000033828 0.000004293 4 1 0.000012727 -0.000038390 -0.000013910 5 6 -0.000104621 -0.000068594 -0.000101881 6 1 -0.000006436 0.000030064 0.000006880 7 1 0.000044456 -0.000000350 0.000031612 8 6 0.000085535 -0.000082069 -0.000044337 9 1 -0.000006611 0.000044738 -0.000007498 10 1 0.000039635 0.000005723 -0.000004567 11 6 0.000086590 0.000064931 -0.000593686 12 1 -0.000000989 0.000018060 -0.000049351 13 1 -0.000050851 0.000008987 -0.000124173 14 6 0.000128887 -0.000054699 0.000600055 15 1 -0.000059089 -0.000012297 0.000146841 16 1 -0.000066649 -0.000024173 0.000048344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600055 RMS 0.000152762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000746382 RMS 0.000094955 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 9 10 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05830 0.00122 0.01117 0.01262 0.01788 Eigenvalues --- 0.01879 0.02065 0.02106 0.03050 0.03094 Eigenvalues --- 0.03488 0.03579 0.04020 0.04540 0.04781 Eigenvalues --- 0.04857 0.05315 0.05754 0.06637 0.07060 Eigenvalues --- 0.08546 0.09168 0.10378 0.11132 0.11907 Eigenvalues --- 0.11976 0.14236 0.14632 0.34654 0.34692 Eigenvalues --- 0.34805 0.35611 0.37301 0.37336 0.38060 Eigenvalues --- 0.39222 0.41222 0.41477 0.45199 0.73004 Eigenvalues --- 0.74889 0.90969 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 -0.60946 -0.50713 0.21984 0.18811 0.18289 D15 D12 D9 D39 A18 1 -0.16729 -0.16672 0.15511 -0.15192 0.12377 RFO step: Lambda0=1.745134103D-08 Lambda=-2.74643793D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313720 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64019 0.00035 0.00000 0.00120 0.00120 2.64139 R2 2.08223 0.00000 0.00000 -0.00010 -0.00010 2.08213 R3 2.61136 0.00006 0.00000 0.00004 0.00004 2.61140 R4 2.08215 0.00001 0.00000 -0.00001 -0.00001 2.08214 R5 2.61168 -0.00010 0.00000 -0.00027 -0.00027 2.61141 R6 2.07668 -0.00001 0.00000 -0.00010 -0.00010 2.07658 R7 2.08018 -0.00003 0.00000 -0.00007 -0.00007 2.08011 R8 4.00495 -0.00006 0.00000 0.00064 0.00064 4.00559 R9 2.07664 -0.00001 0.00000 -0.00012 -0.00012 2.07652 R10 2.08018 -0.00003 0.00000 -0.00003 -0.00003 2.08015 R11 4.00411 0.00002 0.00000 -0.00007 -0.00007 4.00404 R12 2.07898 0.00003 0.00000 0.00006 0.00006 2.07903 R13 2.07809 0.00002 0.00000 -0.00007 -0.00007 2.07802 R14 2.61235 0.00075 0.00000 0.00081 0.00081 2.61316 R15 2.07811 0.00004 0.00000 -0.00007 -0.00007 2.07804 R16 2.07884 0.00008 0.00000 0.00021 0.00021 2.07905 A1 2.06647 0.00000 0.00000 -0.00013 -0.00013 2.06633 A2 2.11526 -0.00001 0.00000 -0.00025 -0.00025 2.11501 A3 2.08794 0.00001 0.00000 0.00049 0.00049 2.08843 A4 2.06683 -0.00003 0.00000 -0.00053 -0.00053 2.06631 A5 2.11499 0.00004 0.00000 0.00004 0.00003 2.11503 A6 2.08800 -0.00001 0.00000 0.00027 0.00027 2.08827 A7 2.09404 0.00004 0.00000 0.00037 0.00037 2.09441 A8 2.11673 -0.00005 0.00000 -0.00058 -0.00058 2.11615 A9 1.73421 -0.00001 0.00000 -0.00015 -0.00015 1.73406 A10 2.00248 0.00001 0.00000 0.00005 0.00005 2.00254 A11 1.77362 -0.00001 0.00000 0.00086 0.00086 1.77448 A12 1.55077 0.00003 0.00000 -0.00036 -0.00036 1.55042 A13 2.09417 0.00002 0.00000 0.00062 0.00063 2.09479 A14 2.11636 -0.00004 0.00000 -0.00091 -0.00091 2.11545 A15 1.73378 0.00003 0.00000 -0.00041 -0.00042 1.73336 A16 2.00284 0.00000 0.00000 -0.00014 -0.00014 2.00270 A17 1.77332 -0.00002 0.00000 0.00123 0.00123 1.77456 A18 1.55123 0.00002 0.00000 0.00019 0.00019 1.55142 A19 1.57436 -0.00002 0.00000 0.00000 0.00000 1.57436 A20 1.58617 -0.00004 0.00000 -0.00161 -0.00161 1.58456 A21 1.91820 0.00002 0.00000 0.00126 0.00125 1.91945 A22 2.01274 -0.00006 0.00000 -0.00076 -0.00076 2.01198 A23 2.09477 0.00000 0.00000 -0.00015 -0.00015 2.09462 A24 2.09326 0.00007 0.00000 0.00096 0.00096 2.09422 A25 1.91974 -0.00011 0.00000 -0.00136 -0.00137 1.91837 A26 1.58529 0.00002 0.00000 0.00132 0.00133 1.58661 A27 1.57377 0.00006 0.00000 -0.00048 -0.00047 1.57329 A28 2.09286 0.00010 0.00000 0.00111 0.00111 2.09396 A29 2.09498 -0.00002 0.00000 0.00007 0.00007 2.09505 A30 2.01287 -0.00006 0.00000 -0.00100 -0.00100 2.01187 D1 -0.00041 0.00000 0.00000 0.00088 0.00088 0.00047 D2 -2.96644 0.00001 0.00000 0.00231 0.00231 -2.96413 D3 2.96450 0.00003 0.00000 0.00167 0.00167 2.96617 D4 -0.00152 0.00003 0.00000 0.00309 0.00309 0.00157 D5 -2.95005 -0.00004 0.00000 -0.00186 -0.00186 -2.95192 D6 0.60520 -0.00003 0.00000 -0.00142 -0.00142 0.60378 D7 -1.04210 -0.00005 0.00000 -0.00078 -0.00078 -1.04288 D8 0.01272 -0.00002 0.00000 -0.00113 -0.00113 0.01159 D9 -2.71521 0.00000 0.00000 -0.00069 -0.00069 -2.71590 D10 1.92067 -0.00002 0.00000 -0.00005 -0.00005 1.92062 D11 2.95071 0.00004 0.00000 0.00138 0.00138 2.95208 D12 -0.60414 -0.00001 0.00000 0.00015 0.00015 -0.60399 D13 1.04335 0.00003 0.00000 -0.00008 -0.00008 1.04328 D14 -0.01322 0.00005 0.00000 0.00289 0.00289 -0.01032 D15 2.71512 0.00000 0.00000 0.00167 0.00167 2.71679 D16 -1.92057 0.00004 0.00000 0.00144 0.00144 -1.91913 D17 3.03871 -0.00002 0.00000 -0.00480 -0.00480 3.03391 D18 -1.23162 -0.00008 0.00000 -0.00558 -0.00558 -1.23720 D19 0.90529 -0.00001 0.00000 -0.00492 -0.00492 0.90036 D20 -1.09019 0.00001 0.00000 -0.00417 -0.00417 -1.09436 D21 0.92267 -0.00005 0.00000 -0.00495 -0.00495 0.91772 D22 3.05958 0.00002 0.00000 -0.00430 -0.00430 3.05528 D23 0.91750 0.00003 0.00000 -0.00413 -0.00413 0.91337 D24 2.93037 -0.00003 0.00000 -0.00491 -0.00491 2.92545 D25 -1.21591 0.00003 0.00000 -0.00426 -0.00426 -1.22017 D26 -0.90370 -0.00001 0.00000 -0.00556 -0.00556 -0.90927 D27 1.23275 0.00008 0.00000 -0.00411 -0.00411 1.22864 D28 -3.03746 0.00002 0.00000 -0.00511 -0.00511 -3.04257 D29 -3.05788 -0.00003 0.00000 -0.00650 -0.00650 -3.06438 D30 -0.92143 0.00005 0.00000 -0.00505 -0.00505 -0.92647 D31 1.09154 -0.00001 0.00000 -0.00604 -0.00605 1.08550 D32 1.21717 -0.00004 0.00000 -0.00649 -0.00649 1.21068 D33 -2.92956 0.00005 0.00000 -0.00504 -0.00504 -2.93460 D34 -0.91659 -0.00002 0.00000 -0.00604 -0.00604 -0.92262 D35 -0.00110 0.00000 0.00000 0.00642 0.00642 0.00532 D36 -1.80099 0.00000 0.00000 0.00511 0.00512 -1.79588 D37 1.78537 -0.00001 0.00000 0.00494 0.00494 1.79030 D38 -1.78716 0.00002 0.00000 0.00565 0.00565 -1.78151 D39 2.69613 0.00002 0.00000 0.00435 0.00435 2.70048 D40 -0.00070 0.00001 0.00000 0.00417 0.00417 0.00347 D41 1.79908 0.00000 0.00000 0.00573 0.00573 1.80481 D42 -0.00082 0.00000 0.00000 0.00443 0.00443 0.00360 D43 -2.69765 -0.00001 0.00000 0.00425 0.00425 -2.69340 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.009300 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-1.364041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014822 -0.056714 0.041729 2 6 0 -0.034696 -0.042830 1.439280 3 1 0 0.956077 -0.167082 -0.467366 4 1 0 0.921369 -0.142340 1.977840 5 6 0 -1.184133 -0.143179 -0.689612 6 1 0 -1.142936 -0.332033 -1.771355 7 1 0 -2.112641 0.333825 -0.340346 8 6 0 -1.224218 -0.116928 2.138698 9 1 0 -1.213970 -0.284029 3.224717 10 1 0 -2.142616 0.351763 1.753255 11 6 0 -1.911642 -1.994976 0.041524 12 1 0 -2.847149 -1.853613 -0.519930 13 1 0 -1.118892 -2.535751 -0.495429 14 6 0 -1.926401 -1.984009 1.424227 15 1 0 -1.143326 -2.513313 1.986245 16 1 0 -2.873932 -1.837218 1.963716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397762 0.000000 3 H 1.101818 2.152294 0.000000 4 H 2.152281 1.101821 2.445577 0.000000 5 C 1.381892 2.421458 2.151851 3.398300 0.000000 6 H 2.153071 3.408815 2.476581 4.284134 1.098877 7 H 2.167798 2.761665 3.111924 3.847848 1.100748 8 C 2.421476 1.381897 3.398201 2.151759 2.828716 9 H 3.408965 2.153287 4.284186 2.476782 3.916976 10 H 2.761102 2.167397 3.847369 3.111684 2.670441 11 C 2.711971 3.047544 3.438601 3.899684 2.119666 12 H 3.400939 3.876511 4.160730 4.834154 2.391652 13 H 2.766430 3.336651 3.149107 4.001017 2.401326 14 C 3.046293 2.710526 3.897181 3.436281 2.899643 15 H 3.330097 2.762521 3.991553 3.143971 3.574830 16 H 3.877981 3.399430 4.834095 4.156576 3.572861 6 7 8 9 10 6 H 0.000000 7 H 1.852426 0.000000 8 C 3.916809 2.671728 0.000000 9 H 4.996808 3.728140 1.098847 0.000000 10 H 3.726904 2.093892 1.100769 1.852516 0.000000 11 C 2.577367 2.368447 2.897888 3.680598 2.913856 12 H 2.604921 2.314441 3.566270 4.376443 3.244599 13 H 2.546554 3.040733 3.577768 4.349572 3.800306 14 C 3.681655 2.919033 2.118848 2.576675 2.368721 15 H 4.344829 3.802472 2.402592 2.551178 3.043276 16 H 4.383228 3.256024 2.389889 2.599614 2.317489 11 12 13 14 15 11 C 0.000000 12 H 1.100176 0.000000 13 H 1.099641 1.858168 0.000000 14 C 1.382825 2.155116 2.154430 0.000000 15 H 2.154279 3.101472 2.481896 1.099652 0.000000 16 H 2.155391 2.483844 3.100889 1.100187 1.858120 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 1.256176 -0.696435 0.287557 2 6 0 1.253834 0.701324 0.285896 3 1 0 1.845183 -1.218452 1.058641 4 1 0 1.841456 1.227120 1.055473 5 6 0 0.386642 -1.414307 -0.511315 6 1 0 0.277251 -2.498365 -0.368546 7 1 0 0.092267 -1.048828 -1.507013 8 6 0 0.380657 1.414402 -0.513304 9 1 0 0.267706 2.498431 -0.373348 10 1 0 0.086546 1.045056 -1.507675 11 6 0 -1.455535 -0.693512 0.250143 12 1 0 -1.998690 -1.242018 -0.533765 13 1 0 -1.301127 -1.245656 1.188495 14 6 0 -1.456477 0.689307 0.253961 15 1 0 -1.299407 1.236231 1.194937 16 1 0 -2.002964 1.241806 -0.524826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759549 3.8584674 2.4540670 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 142.1986290224 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) = 0.111655407102 A.U. after 12 cycles Convg = 0.4083D-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 -0.000120462 0.000075338 0.000242514 2 6 -0.000004483 -0.000052099 -0.000226978 3 1 -0.000007570 -0.000022124 0.000003150 4 1 0.000002779 -0.000010911 -0.000005478 5 6 0.000105422 0.000044242 0.000068445 6 1 -0.000001339 -0.000031541 0.000006311 7 1 -0.000007494 0.000005560 0.000008795 8 6 0.000074264 0.000113211 -0.000112095 9 1 0.000021997 -0.000032056 0.000001976 10 1 -0.000048247 -0.000012218 0.000031384 11 6 0.000014672 -0.000071981 -0.000069005 12 1 -0.000021054 -0.000010503 0.000011678 13 1 0.000012675 0.000014041 -0.000025146 14 6 0.000023059 -0.000008489 0.000065714 15 1 -0.000018543 -0.000030577 0.000034082 16 1 -0.000025674 0.000030109 -0.000035349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242514 RMS 0.000066272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000281688 RMS 0.000037937 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 9 10 13 14 15 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 --- -0.05840 0.00153 0.01149 0.01242 0.01781 Eigenvalues --- 0.01911 0.02065 0.02159 0.03046 0.03086 Eigenvalues --- 0.03471 0.03567 0.04034 0.04544 0.04780 Eigenvalues --- 0.04856 0.05330 0.05820 0.06640 0.07065 Eigenvalues --- 0.08511 0.09157 0.10297 0.11076 0.11907 Eigenvalues --- 0.11957 0.14218 0.14658 0.34656 0.34693 Eigenvalues --- 0.34806 0.35611 0.37301 0.37336 0.38061 Eigenvalues --- 0.39222 0.41222 0.41472 0.45236 0.72991 Eigenvalues --- 0.74863 0.90167 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 0.61411 0.50697 -0.21536 -0.18798 -0.18182 D15 D12 D39 D9 A18 1 0.16338 0.16001 0.15374 -0.15142 -0.12183 RFO step: Lambda0=2.523313090D-09 Lambda=-1.06200060D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173385 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64139 -0.00028 0.00000 -0.00057 -0.00057 2.64082 R2 2.08213 -0.00001 0.00000 0.00005 0.00005 2.08218 R3 2.61140 -0.00010 0.00000 -0.00003 -0.00003 2.61137 R4 2.08214 0.00000 0.00000 0.00003 0.00003 2.08217 R5 2.61141 -0.00006 0.00000 -0.00002 -0.00002 2.61139 R6 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R7 2.08011 0.00001 0.00000 0.00003 0.00003 2.08014 R8 4.00559 0.00002 0.00000 -0.00081 -0.00081 4.00478 R9 2.07652 0.00001 0.00000 0.00005 0.00005 2.07657 R10 2.08015 0.00002 0.00000 0.00000 0.00000 2.08015 R11 4.00404 0.00003 0.00000 0.00069 0.00069 4.00473 R12 2.07903 0.00001 0.00000 0.00003 0.00003 2.07906 R13 2.07802 0.00001 0.00000 0.00003 0.00003 2.07805 R14 2.61316 0.00003 0.00000 -0.00005 -0.00005 2.61311 R15 2.07804 0.00002 0.00000 0.00000 0.00000 2.07804 R16 2.07905 0.00001 0.00000 -0.00002 -0.00002 2.07903 A1 2.06633 -0.00001 0.00000 0.00003 0.00003 2.06636 A2 2.11501 0.00003 0.00000 0.00015 0.00015 2.11515 A3 2.08843 -0.00002 0.00000 -0.00030 -0.00030 2.08813 A4 2.06631 0.00001 0.00000 0.00012 0.00012 2.06643 A5 2.11503 -0.00002 0.00000 0.00000 0.00000 2.11502 A6 2.08827 0.00002 0.00000 -0.00009 -0.00009 2.08818 A7 2.09441 0.00001 0.00000 -0.00017 -0.00017 2.09424 A8 2.11615 -0.00001 0.00000 0.00015 0.00015 2.11630 A9 1.73406 0.00004 0.00000 -0.00001 -0.00001 1.73405 A10 2.00254 0.00001 0.00000 0.00006 0.00006 2.00260 A11 1.77448 -0.00006 0.00000 -0.00057 -0.00057 1.77391 A12 1.55042 0.00001 0.00000 0.00049 0.00049 1.55091 A13 2.09479 -0.00001 0.00000 -0.00029 -0.00029 2.09450 A14 2.11545 0.00002 0.00000 0.00054 0.00054 2.11599 A15 1.73336 0.00003 0.00000 0.00021 0.00020 1.73356 A16 2.00270 -0.00001 0.00000 0.00004 0.00004 2.00274 A17 1.77456 -0.00004 0.00000 -0.00055 -0.00055 1.77400 A18 1.55142 0.00000 0.00000 -0.00036 -0.00036 1.55107 A19 1.57436 0.00003 0.00000 -0.00029 -0.00029 1.57407 A20 1.58456 0.00002 0.00000 0.00091 0.00092 1.58548 A21 1.91945 -0.00007 0.00000 -0.00045 -0.00045 1.91900 A22 2.01198 0.00000 0.00000 0.00007 0.00007 2.01204 A23 2.09462 -0.00001 0.00000 -0.00005 -0.00005 2.09457 A24 2.09422 0.00002 0.00000 -0.00007 -0.00007 2.09415 A25 1.91837 -0.00004 0.00000 0.00041 0.00041 1.91878 A26 1.58661 0.00002 0.00000 -0.00062 -0.00062 1.58599 A27 1.57329 0.00002 0.00000 0.00032 0.00032 1.57362 A28 2.09396 0.00001 0.00000 0.00000 0.00000 2.09396 A29 2.09505 -0.00001 0.00000 -0.00029 -0.00029 2.09477 A30 2.01187 0.00000 0.00000 0.00024 0.00024 2.01211 D1 0.00047 0.00000 0.00000 -0.00053 -0.00053 -0.00006 D2 -2.96413 -0.00001 0.00000 -0.00072 -0.00072 -2.96486 D3 2.96617 0.00000 0.00000 -0.00132 -0.00132 2.96484 D4 0.00157 -0.00002 0.00000 -0.00152 -0.00152 0.00005 D5 -2.95192 0.00001 0.00000 0.00091 0.00091 -2.95101 D6 0.60378 0.00000 0.00000 0.00076 0.00076 0.60454 D7 -1.04288 -0.00003 0.00000 0.00015 0.00015 -1.04273 D8 0.01159 0.00000 0.00000 0.00013 0.00013 0.01172 D9 -2.71590 -0.00001 0.00000 -0.00001 -0.00001 -2.71591 D10 1.92062 -0.00004 0.00000 -0.00062 -0.00062 1.92000 D11 2.95208 0.00001 0.00000 -0.00066 -0.00066 2.95142 D12 -0.60399 0.00002 0.00000 0.00017 0.00017 -0.60383 D13 1.04328 0.00004 0.00000 -0.00001 -0.00001 1.04326 D14 -0.01032 -0.00001 0.00000 -0.00088 -0.00088 -0.01121 D15 2.71679 0.00001 0.00000 -0.00005 -0.00005 2.71673 D16 -1.91913 0.00003 0.00000 -0.00024 -0.00024 -1.91937 D17 3.03391 -0.00001 0.00000 0.00257 0.00257 3.03648 D18 -1.23720 -0.00001 0.00000 0.00264 0.00264 -1.23455 D19 0.90036 0.00000 0.00000 0.00286 0.00286 0.90322 D20 -1.09436 -0.00001 0.00000 0.00220 0.00220 -1.09215 D21 0.91772 -0.00001 0.00000 0.00227 0.00227 0.92000 D22 3.05528 0.00000 0.00000 0.00249 0.00249 3.05777 D23 0.91337 0.00000 0.00000 0.00233 0.00233 0.91570 D24 2.92545 -0.00001 0.00000 0.00240 0.00240 2.92785 D25 -1.22017 0.00001 0.00000 0.00262 0.00262 -1.21756 D26 -0.90927 0.00000 0.00000 0.00311 0.00311 -0.90615 D27 1.22864 0.00001 0.00000 0.00295 0.00295 1.23159 D28 -3.04257 0.00001 0.00000 0.00319 0.00319 -3.03938 D29 -3.06438 0.00001 0.00000 0.00354 0.00354 -3.06084 D30 -0.92647 0.00002 0.00000 0.00337 0.00337 -0.92310 D31 1.08550 0.00003 0.00000 0.00362 0.00362 1.08912 D32 1.21068 0.00002 0.00000 0.00362 0.00362 1.21430 D33 -2.93460 0.00003 0.00000 0.00345 0.00345 -2.93115 D34 -0.92262 0.00004 0.00000 0.00369 0.00369 -0.91893 D35 0.00532 -0.00001 0.00000 -0.00365 -0.00365 0.00168 D36 -1.79588 -0.00001 0.00000 -0.00315 -0.00315 -1.79902 D37 1.79030 -0.00001 0.00000 -0.00311 -0.00311 1.78720 D38 -1.78151 0.00000 0.00000 -0.00295 -0.00295 -1.78446 D39 2.70048 0.00000 0.00000 -0.00245 -0.00245 2.69803 D40 0.00347 0.00000 0.00000 -0.00241 -0.00241 0.00106 D41 1.80481 -0.00002 0.00000 -0.00283 -0.00283 1.80197 D42 0.00360 -0.00002 0.00000 -0.00233 -0.00233 0.00127 D43 -2.69340 -0.00002 0.00000 -0.00229 -0.00229 -2.69569 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005530 0.001800 NO RMS Displacement 0.001734 0.001200 NO Predicted change in Energy=-5.298236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015356 -0.056025 0.041585 2 6 0 -0.034232 -0.043045 1.438859 3 1 0 0.955199 -0.165958 -0.468313 4 1 0 0.922120 -0.143295 1.976801 5 6 0 -1.184995 -0.143085 -0.689136 6 1 0 -1.144091 -0.332065 -1.770885 7 1 0 -2.113653 0.333400 -0.339515 8 6 0 -1.223299 -0.116873 2.139057 9 1 0 -1.212085 -0.285325 3.224885 10 1 0 -2.142016 0.352308 1.754969 11 6 0 -1.910390 -1.995491 0.041320 12 1 0 -2.845097 -1.855665 -0.521880 13 1 0 -1.116103 -2.535969 -0.493690 14 6 0 -1.927614 -1.983323 1.423959 15 1 0 -1.146253 -2.513186 1.987835 16 1 0 -2.876066 -1.834830 1.961342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397462 0.000000 3 H 1.101843 2.152066 0.000000 4 H 2.152101 1.101835 2.445443 0.000000 5 C 1.381878 2.421286 2.151677 3.398110 0.000000 6 H 2.152972 3.408486 2.476147 4.283692 1.098894 7 H 2.167889 2.761941 3.111880 3.848179 1.100763 8 C 2.421202 1.381885 3.398035 2.151708 2.828574 9 H 3.408539 2.153120 4.283816 2.476432 3.916699 10 H 2.761359 2.167714 3.847638 3.111874 2.671134 11 C 2.711583 3.047151 3.437807 3.898697 2.119239 12 H 3.400534 3.876990 4.159354 4.833999 2.390993 13 H 2.765554 3.334646 3.147680 3.997821 2.401841 14 C 3.046665 2.711051 3.897964 3.436906 2.898815 15 H 3.332335 2.763976 3.994777 3.145580 3.575620 16 H 3.877277 3.399927 4.833937 4.157854 3.570260 6 7 8 9 10 6 H 0.000000 7 H 1.852488 0.000000 8 C 3.916660 2.671852 0.000000 9 H 4.996452 3.728350 1.098874 0.000000 10 H 3.727716 2.094762 1.100770 1.852565 0.000000 11 C 2.576487 2.368561 2.898586 3.680678 2.915888 12 H 2.602843 2.315226 3.568503 4.378464 3.248617 13 H 2.547392 3.041735 3.576992 4.347691 3.801461 14 C 3.680705 2.917474 2.119212 2.576532 2.368693 15 H 4.345719 3.802036 2.402316 2.549117 3.042503 16 H 4.380361 3.252144 2.390523 2.601219 2.316245 11 12 13 14 15 11 C 0.000000 12 H 1.100191 0.000000 13 H 1.099656 1.858232 0.000000 14 C 1.382800 2.155078 2.154378 0.000000 15 H 2.154260 3.101141 2.481812 1.099654 0.000000 16 H 2.155186 2.483503 3.101007 1.100178 1.858258 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 1.254852 -0.699033 0.286781 2 6 0 1.255314 0.698429 0.286458 3 1 0 1.842881 -1.223010 1.057318 4 1 0 1.843621 1.222434 1.056753 5 6 0 0.383259 -1.414563 -0.511925 6 1 0 0.271422 -2.498405 -0.369280 7 1 0 0.089153 -1.048153 -1.507376 8 6 0 0.384083 1.414011 -0.512609 9 1 0 0.272966 2.498047 -0.371033 10 1 0 0.089401 1.046609 -1.507532 11 6 0 -1.456488 -0.690828 0.251429 12 1 0 -2.001279 -1.240029 -0.530877 13 1 0 -1.301917 -1.241347 1.190726 14 6 0 -1.455518 0.691972 0.252627 15 1 0 -1.298965 1.240462 1.192780 16 1 0 -2.000298 1.243472 -0.528047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765054 3.8584330 2.4541523 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 142.2005361104 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) = 0.111654781410 A.U. after 11 cycles Convg = 0.7591D-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 -0.000011667 0.000012081 -0.000018433 2 6 -0.000027372 0.000012972 0.000026960 3 1 0.000001787 -0.000012730 0.000002934 4 1 0.000004091 -0.000002424 -0.000003453 5 6 0.000012505 0.000006384 0.000000516 6 1 -0.000004710 0.000003380 -0.000001321 7 1 0.000007632 0.000002443 0.000012224 8 6 0.000017242 0.000002705 -0.000035452 9 1 0.000004528 -0.000000585 -0.000000333 10 1 -0.000004496 0.000003798 0.000013481 11 6 0.000022228 -0.000018335 -0.000125388 12 1 -0.000014894 -0.000004954 0.000005178 13 1 -0.000005767 0.000006572 -0.000027680 14 6 0.000038721 -0.000010552 0.000119204 15 1 -0.000019928 -0.000009166 0.000041654 16 1 -0.000019902 0.000008410 -0.000010092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125388 RMS 0.000029224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135576 RMS 0.000017630 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 13 14 15 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 --- -0.05895 0.00116 0.01173 0.01250 0.01678 Eigenvalues --- 0.01900 0.02058 0.02190 0.03048 0.03103 Eigenvalues --- 0.03459 0.03567 0.04046 0.04521 0.04775 Eigenvalues --- 0.04858 0.05357 0.05864 0.06635 0.07070 Eigenvalues --- 0.08521 0.09154 0.10244 0.10973 0.11909 Eigenvalues --- 0.11955 0.14142 0.14669 0.34663 0.34694 Eigenvalues --- 0.34809 0.35612 0.37301 0.37336 0.38061 Eigenvalues --- 0.39221 0.41221 0.41467 0.45368 0.72966 Eigenvalues --- 0.74779 0.89398 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 0.61716 0.50406 -0.21574 -0.18660 -0.18280 D15 D12 D39 D9 A18 1 0.16304 0.15665 0.15286 -0.15200 -0.11899 RFO step: Lambda0=3.321680431D-11 Lambda=-2.19915907D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106924 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64082 0.00002 0.00000 0.00012 0.00012 2.64094 R2 2.08218 0.00000 0.00000 -0.00002 -0.00002 2.08216 R3 2.61137 -0.00001 0.00000 0.00000 0.00000 2.61137 R4 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R5 2.61139 -0.00002 0.00000 -0.00003 -0.00003 2.61136 R6 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R7 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R8 4.00478 0.00001 0.00000 -0.00032 -0.00032 4.00446 R9 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 R10 2.08015 0.00000 0.00000 -0.00002 -0.00002 2.08013 R11 4.00473 0.00001 0.00000 0.00031 0.00031 4.00504 R12 2.07906 0.00001 0.00000 0.00004 0.00004 2.07910 R13 2.07805 0.00001 0.00000 -0.00001 -0.00001 2.07804 R14 2.61311 0.00014 0.00000 0.00011 0.00011 2.61323 R15 2.07804 0.00001 0.00000 -0.00002 -0.00002 2.07802 R16 2.07903 0.00001 0.00000 0.00002 0.00002 2.07906 A1 2.06636 0.00000 0.00000 0.00003 0.00003 2.06639 A2 2.11515 0.00000 0.00000 -0.00019 -0.00019 2.11496 A3 2.08813 0.00000 0.00000 0.00016 0.00016 2.08829 A4 2.06643 0.00000 0.00000 -0.00010 -0.00010 2.06633 A5 2.11502 0.00000 0.00000 0.00013 0.00013 2.11515 A6 2.08818 0.00000 0.00000 -0.00002 -0.00002 2.08816 A7 2.09424 0.00001 0.00000 0.00011 0.00011 2.09435 A8 2.11630 -0.00001 0.00000 -0.00015 -0.00015 2.11616 A9 1.73405 0.00001 0.00000 -0.00027 -0.00027 1.73377 A10 2.00260 0.00000 0.00000 -0.00001 -0.00001 2.00259 A11 1.77391 -0.00001 0.00000 0.00010 0.00010 1.77401 A12 1.55091 0.00001 0.00000 0.00030 0.00030 1.55121 A13 2.09450 0.00000 0.00000 -0.00011 -0.00011 2.09439 A14 2.11599 0.00000 0.00000 0.00012 0.00012 2.11611 A15 1.73356 0.00001 0.00000 0.00027 0.00027 1.73383 A16 2.00274 0.00000 0.00000 -0.00003 -0.00003 2.00272 A17 1.77400 -0.00001 0.00000 -0.00002 -0.00002 1.77398 A18 1.55107 0.00001 0.00000 -0.00019 -0.00019 1.55087 A19 1.57407 0.00001 0.00000 -0.00020 -0.00020 1.57387 A20 1.58548 0.00000 0.00000 0.00046 0.00046 1.58594 A21 1.91900 -0.00002 0.00000 -0.00011 -0.00011 1.91889 A22 2.01204 -0.00001 0.00000 -0.00011 -0.00011 2.01193 A23 2.09457 -0.00001 0.00000 -0.00009 -0.00009 2.09448 A24 2.09415 0.00002 0.00000 0.00013 0.00013 2.09428 A25 1.91878 -0.00002 0.00000 0.00007 0.00007 1.91885 A26 1.58599 0.00000 0.00000 -0.00040 -0.00040 1.58559 A27 1.57362 0.00001 0.00000 0.00026 0.00026 1.57388 A28 2.09396 0.00003 0.00000 0.00032 0.00032 2.09428 A29 2.09477 -0.00002 0.00000 -0.00027 -0.00027 2.09450 A30 2.01211 -0.00001 0.00000 -0.00003 -0.00003 2.01208 D1 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D2 -2.96486 0.00000 0.00000 0.00000 0.00000 -2.96485 D3 2.96484 0.00001 0.00000 -0.00001 -0.00001 2.96484 D4 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D5 -2.95101 -0.00001 0.00000 -0.00046 -0.00046 -2.95147 D6 0.60454 -0.00001 0.00000 -0.00033 -0.00033 0.60421 D7 -1.04273 -0.00002 0.00000 -0.00049 -0.00049 -1.04322 D8 0.01172 -0.00001 0.00000 -0.00051 -0.00051 0.01122 D9 -2.71591 0.00000 0.00000 -0.00038 -0.00038 -2.71629 D10 1.92000 -0.00001 0.00000 -0.00053 -0.00053 1.91947 D11 2.95142 0.00001 0.00000 -0.00029 -0.00029 2.95114 D12 -0.60383 0.00000 0.00000 -0.00035 -0.00035 -0.60418 D13 1.04326 0.00002 0.00000 -0.00039 -0.00039 1.04287 D14 -0.01121 0.00000 0.00000 -0.00030 -0.00030 -0.01150 D15 2.71673 0.00000 0.00000 -0.00037 -0.00037 2.71636 D16 -1.91937 0.00001 0.00000 -0.00041 -0.00041 -1.91977 D17 3.03648 -0.00001 0.00000 0.00185 0.00185 3.03833 D18 -1.23455 -0.00002 0.00000 0.00174 0.00174 -1.23281 D19 0.90322 0.00000 0.00000 0.00206 0.00206 0.90528 D20 -1.09215 0.00000 0.00000 0.00190 0.00190 -1.09025 D21 0.92000 -0.00001 0.00000 0.00179 0.00179 0.92179 D22 3.05777 0.00001 0.00000 0.00211 0.00211 3.05988 D23 0.91570 0.00000 0.00000 0.00197 0.00197 0.91767 D24 2.92785 0.00000 0.00000 0.00186 0.00186 2.92971 D25 -1.21756 0.00002 0.00000 0.00218 0.00218 -1.21538 D26 -0.90615 -0.00001 0.00000 0.00196 0.00196 -0.90419 D27 1.23159 0.00002 0.00000 0.00215 0.00215 1.23374 D28 -3.03938 0.00001 0.00000 0.00212 0.00212 -3.03726 D29 -3.06084 -0.00001 0.00000 0.00200 0.00200 -3.05884 D30 -0.92310 0.00002 0.00000 0.00219 0.00219 -0.92091 D31 1.08912 0.00001 0.00000 0.00216 0.00216 1.09128 D32 1.21430 -0.00001 0.00000 0.00207 0.00207 1.21637 D33 -2.93115 0.00002 0.00000 0.00226 0.00226 -2.92889 D34 -0.91893 0.00001 0.00000 0.00223 0.00223 -0.91670 D35 0.00168 0.00000 0.00000 -0.00225 -0.00225 -0.00058 D36 -1.79902 0.00000 0.00000 -0.00196 -0.00196 -1.80098 D37 1.78720 0.00000 0.00000 -0.00201 -0.00201 1.78519 D38 -1.78446 0.00000 0.00000 -0.00189 -0.00189 -1.78634 D39 2.69803 0.00000 0.00000 -0.00159 -0.00159 2.69644 D40 0.00106 0.00000 0.00000 -0.00164 -0.00164 -0.00058 D41 1.80197 0.00000 0.00000 -0.00168 -0.00168 1.80029 D42 0.00127 -0.00001 0.00000 -0.00138 -0.00138 -0.00011 D43 -2.69569 -0.00001 0.00000 -0.00144 -0.00144 -2.69713 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003661 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-1.099447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015526 -0.055944 0.041250 2 6 0 -0.034030 -0.043113 1.438594 3 1 0 0.954869 -0.165831 -0.468940 4 1 0 0.922526 -0.143417 1.976176 5 6 0 -1.185499 -0.142955 -0.688942 6 1 0 -1.145194 -0.331397 -1.770807 7 1 0 -2.114009 0.333275 -0.338564 8 6 0 -1.222809 -0.116996 2.139246 9 1 0 -1.211051 -0.285828 3.225013 10 1 0 -2.141651 0.352467 1.755836 11 6 0 -1.909509 -1.995828 0.041216 12 1 0 -2.843753 -1.856996 -0.523040 13 1 0 -1.114342 -2.536009 -0.492775 14 6 0 -1.928329 -1.983081 1.423889 15 1 0 -1.148190 -2.513211 1.989183 16 1 0 -2.877432 -1.833563 1.959859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397526 0.000000 3 H 1.101833 2.152131 0.000000 4 H 2.152099 1.101841 2.445433 0.000000 5 C 1.381878 2.421210 2.151767 3.398032 0.000000 6 H 2.153038 3.408526 2.476395 4.283770 1.098894 7 H 2.167806 2.761570 3.111932 3.847830 1.100769 8 C 2.421332 1.381871 3.398132 2.151685 2.828553 9 H 3.408589 2.153040 4.283795 2.476292 3.916645 10 H 2.761705 2.167762 3.847948 3.111853 2.671443 11 C 2.711148 3.046832 3.437123 3.898194 2.119070 12 H 3.400159 3.877206 4.158425 4.833972 2.390662 13 H 2.764652 3.333435 3.146418 3.996129 2.402134 14 C 3.047025 2.711468 3.898465 3.437550 2.898605 15 H 3.333997 2.765120 3.996927 3.147055 3.576571 16 H 3.877048 3.400348 4.833936 4.158911 3.568885 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916696 2.671427 0.000000 9 H 4.996462 3.727962 1.098878 0.000000 10 H 3.727977 2.094670 1.100759 1.852544 0.000000 11 C 2.576419 2.368708 2.898844 3.680830 2.916900 12 H 2.601822 2.315998 3.569710 4.379748 3.250838 13 H 2.548456 3.042352 3.576440 4.346794 3.801961 14 C 3.680685 2.916543 2.119378 2.576665 2.368645 15 H 4.347165 3.801802 2.402068 2.548031 3.041961 16 H 4.378930 3.249731 2.390933 2.602485 2.315541 11 12 13 14 15 11 C 0.000000 12 H 1.100214 0.000000 13 H 1.099651 1.858181 0.000000 14 C 1.382860 2.155095 2.154508 0.000000 15 H 2.154499 3.101099 2.482294 1.099642 0.000000 16 H 2.155086 2.483238 3.101183 1.100190 1.858241 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 1.254805 -0.699274 0.286605 2 6 0 1.255357 0.698251 0.286677 3 1 0 1.842755 -1.223528 1.057001 4 1 0 1.843717 1.221905 1.057179 5 6 0 0.383074 -1.414294 -0.512407 6 1 0 0.271254 -2.498245 -0.370590 7 1 0 0.088904 -1.047126 -1.507567 8 6 0 0.384281 1.414259 -0.512150 9 1 0 0.273213 2.498216 -0.369904 10 1 0 0.089766 1.047543 -1.507364 11 6 0 -1.456112 -0.690969 0.252221 12 1 0 -2.001259 -1.241252 -0.529108 13 1 0 -1.300721 -1.240489 1.191963 14 6 0 -1.455880 0.691891 0.251888 15 1 0 -1.300412 1.241804 1.191376 16 1 0 -2.000371 1.241987 -0.529995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763975 3.8583906 2.4541275 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 142.1997056325 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) = 0.111654683438 A.U. after 10 cycles Convg = 0.9913D-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 -0.000030306 0.000019404 0.000067290 2 6 0.000002489 0.000002365 -0.000035059 3 1 -0.000002952 -0.000006991 0.000000801 4 1 0.000001441 -0.000006886 -0.000002298 5 6 0.000016499 0.000005746 -0.000008466 6 1 0.000000249 -0.000005194 0.000003068 7 1 0.000000942 -0.000002175 0.000004435 8 6 0.000014930 -0.000001180 -0.000035252 9 1 -0.000001507 0.000001557 0.000001712 10 1 -0.000004066 0.000004451 0.000003877 11 6 0.000001296 -0.000018000 -0.000072230 12 1 -0.000006185 0.000007414 0.000010915 13 1 -0.000004027 -0.000000541 -0.000014566 14 6 0.000030559 0.000004026 0.000058301 15 1 -0.000007067 -0.000001252 0.000020772 16 1 -0.000012295 -0.000002743 -0.000003298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072230 RMS 0.000020477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062231 RMS 0.000011241 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 9 10 13 14 15 17 18 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 --- -0.05888 0.00170 0.01206 0.01258 0.01470 Eigenvalues --- 0.01944 0.02137 0.02373 0.03053 0.03101 Eigenvalues --- 0.03461 0.03566 0.04052 0.04454 0.04773 Eigenvalues --- 0.04859 0.05466 0.05865 0.06649 0.07085 Eigenvalues --- 0.08534 0.09079 0.09905 0.10721 0.11875 Eigenvalues --- 0.11924 0.13651 0.14588 0.34666 0.34695 Eigenvalues --- 0.34815 0.35610 0.37301 0.37336 0.38061 Eigenvalues --- 0.39218 0.41219 0.41460 0.45526 0.72852 Eigenvalues --- 0.74527 0.87290 Eigenvectors required to have negative eigenvalues: R8 R11 D6 A12 D43 1 -0.62351 -0.49942 0.21407 0.18635 0.18356 D15 D39 D12 D9 A18 1 -0.15726 -0.15471 -0.15389 0.15021 0.11369 RFO step: Lambda0=7.209514583D-10 Lambda=-7.81823555D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023677 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64094 -0.00005 0.00000 -0.00016 -0.00016 2.64078 R2 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R3 2.61137 -0.00001 0.00000 -0.00002 -0.00002 2.61135 R4 2.08218 0.00000 0.00000 0.00001 0.00001 2.08219 R5 2.61136 -0.00002 0.00000 -0.00004 -0.00004 2.61132 R6 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R7 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R8 4.00446 0.00000 0.00000 0.00013 0.00013 4.00459 R9 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R10 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R11 4.00504 0.00000 0.00000 -0.00007 -0.00007 4.00498 R12 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R13 2.07804 0.00000 0.00000 -0.00002 -0.00002 2.07802 R14 2.61323 0.00006 0.00000 0.00010 0.00010 2.61333 R15 2.07802 0.00001 0.00000 -0.00001 -0.00001 2.07801 R16 2.07906 0.00001 0.00000 0.00005 0.00005 2.07911 A1 2.06639 -0.00001 0.00000 -0.00004 -0.00004 2.06635 A2 2.11496 0.00001 0.00000 0.00013 0.00013 2.11510 A3 2.08829 -0.00001 0.00000 -0.00015 -0.00015 2.08814 A4 2.06633 0.00000 0.00000 0.00001 0.00001 2.06634 A5 2.11515 -0.00001 0.00000 -0.00009 -0.00009 2.11506 A6 2.08816 0.00001 0.00000 0.00003 0.00003 2.08819 A7 2.09435 0.00001 0.00000 0.00001 0.00001 2.09436 A8 2.11616 -0.00001 0.00000 0.00000 0.00000 2.11616 A9 1.73377 0.00001 0.00000 -0.00001 -0.00001 1.73377 A10 2.00259 0.00000 0.00000 0.00003 0.00003 2.00262 A11 1.77401 -0.00001 0.00000 -0.00007 -0.00007 1.77394 A12 1.55121 0.00000 0.00000 -0.00003 -0.00003 1.55118 A13 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A14 2.11611 0.00000 0.00000 0.00009 0.00009 2.11620 A15 1.73383 0.00001 0.00000 -0.00008 -0.00008 1.73375 A16 2.00272 0.00000 0.00000 -0.00008 -0.00008 2.00264 A17 1.77398 -0.00001 0.00000 -0.00006 -0.00006 1.77392 A18 1.55087 0.00001 0.00000 0.00013 0.00013 1.55101 A19 1.57387 0.00001 0.00000 -0.00004 -0.00004 1.57383 A20 1.58594 0.00001 0.00000 0.00001 0.00001 1.58595 A21 1.91889 -0.00002 0.00000 -0.00002 -0.00002 1.91887 A22 2.01193 0.00000 0.00000 0.00001 0.00001 2.01194 A23 2.09448 -0.00001 0.00000 -0.00018 -0.00018 2.09430 A24 2.09428 0.00001 0.00000 0.00019 0.00019 2.09447 A25 1.91885 -0.00001 0.00000 -0.00004 -0.00004 1.91882 A26 1.58559 0.00000 0.00000 0.00018 0.00018 1.58578 A27 1.57388 0.00001 0.00000 -0.00005 -0.00005 1.57383 A28 2.09428 0.00002 0.00000 0.00025 0.00025 2.09454 A29 2.09450 -0.00001 0.00000 -0.00020 -0.00020 2.09429 A30 2.01208 -0.00001 0.00000 -0.00010 -0.00010 2.01198 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00001 D2 -2.96485 0.00000 0.00000 0.00037 0.00037 -2.96448 D3 2.96484 0.00000 0.00000 -0.00038 -0.00038 2.96446 D4 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D5 -2.95147 0.00000 0.00000 0.00016 0.00016 -2.95131 D6 0.60421 -0.00001 0.00000 0.00004 0.00004 0.60425 D7 -1.04322 -0.00001 0.00000 0.00008 0.00008 -1.04314 D8 0.01122 0.00000 0.00000 -0.00025 -0.00025 0.01096 D9 -2.71629 0.00000 0.00000 -0.00038 -0.00038 -2.71667 D10 1.91947 -0.00001 0.00000 -0.00034 -0.00034 1.91913 D11 2.95114 0.00001 0.00000 0.00007 0.00007 2.95121 D12 -0.60418 0.00000 0.00000 0.00007 0.00007 -0.60411 D13 1.04287 0.00001 0.00000 0.00020 0.00020 1.04306 D14 -0.01150 0.00000 0.00000 0.00040 0.00040 -0.01110 D15 2.71636 0.00000 0.00000 0.00040 0.00040 2.71676 D16 -1.91977 0.00001 0.00000 0.00053 0.00053 -1.91924 D17 3.03833 -0.00001 0.00000 -0.00064 -0.00064 3.03769 D18 -1.23281 -0.00001 0.00000 -0.00064 -0.00064 -1.23345 D19 0.90528 0.00000 0.00000 -0.00043 -0.00043 0.90485 D20 -1.09025 -0.00001 0.00000 -0.00066 -0.00066 -1.09091 D21 0.92179 -0.00001 0.00000 -0.00065 -0.00065 0.92114 D22 3.05988 0.00000 0.00000 -0.00045 -0.00045 3.05944 D23 0.91767 0.00000 0.00000 -0.00064 -0.00064 0.91703 D24 2.92971 0.00000 0.00000 -0.00063 -0.00063 2.92908 D25 -1.21538 0.00000 0.00000 -0.00043 -0.00043 -1.21581 D26 -0.90419 -0.00001 0.00000 -0.00046 -0.00046 -0.90465 D27 1.23374 0.00001 0.00000 -0.00011 -0.00011 1.23363 D28 -3.03726 0.00000 0.00000 -0.00021 -0.00021 -3.03747 D29 -3.05884 -0.00001 0.00000 -0.00040 -0.00040 -3.05925 D30 -0.92091 0.00001 0.00000 -0.00005 -0.00005 -0.92097 D31 1.09128 0.00000 0.00000 -0.00015 -0.00015 1.09112 D32 1.21637 0.00000 0.00000 -0.00035 -0.00035 1.21602 D33 -2.92889 0.00001 0.00000 0.00000 0.00000 -2.92888 D34 -0.91670 0.00000 0.00000 -0.00009 -0.00009 -0.91680 D35 -0.00058 0.00000 0.00000 0.00044 0.00044 -0.00013 D36 -1.80098 0.00000 0.00000 0.00011 0.00011 -1.80087 D37 1.78519 0.00000 0.00000 0.00026 0.00026 1.78545 D38 -1.78634 0.00000 0.00000 0.00059 0.00059 -1.78575 D39 2.69644 0.00000 0.00000 0.00026 0.00026 2.69669 D40 -0.00058 0.00000 0.00000 0.00041 0.00041 -0.00017 D41 1.80029 0.00000 0.00000 0.00054 0.00054 1.80083 D42 -0.00011 0.00000 0.00000 0.00021 0.00021 0.00009 D43 -2.69713 0.00000 0.00000 0.00036 0.00036 -2.69677 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-3.873060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1191 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3955 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1784 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.6503 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3919 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.1892 -DE/DX = 0.0 ! ! A6 A(4,2,8) 119.6427 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9974 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2469 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3379 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7399 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.6432 -DE/DX = 0.0 ! ! A12 A(7,5,11) 88.8777 -DE/DX = 0.0 ! ! A13 A(2,8,9) 119.9995 -DE/DX = 0.0 ! ! A14 A(2,8,10) 121.2442 -DE/DX = 0.0 ! ! A15 A(2,8,14) 99.3411 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7472 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.6416 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.8584 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1761 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8675 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9444 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2752 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0048 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9936 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9422 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.8477 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.1767 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9936 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0059 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2838 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0021 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -169.8736 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.8725 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -169.1068 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 34.6185 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -59.772 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 0.6427 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -155.632 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 109.9775 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) 169.0877 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) -34.617 -DE/DX = 0.0 ! ! D13 D(1,2,8,14) 59.752 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) -0.6591 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) 155.6362 -DE/DX = 0.0 ! ! D16 D(4,2,8,14) -109.9948 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 174.0837 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -70.6349 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 51.8688 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -62.4668 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 52.8147 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 175.3184 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 52.5787 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 167.8601 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -69.6362 -DE/DX = 0.0 ! ! D26 D(2,8,14,11) -51.8063 -DE/DX = 0.0 ! ! D27 D(2,8,14,15) 70.688 -DE/DX = 0.0 ! ! D28 D(2,8,14,16) -174.0221 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.2587 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.7643 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.5255 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.6927 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.813 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.5231 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) -0.033 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.1885 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.2838 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.35 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.4944 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0332 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1491 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0065 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015526 -0.055944 0.041250 2 6 0 -0.034030 -0.043113 1.438594 3 1 0 0.954869 -0.165831 -0.468940 4 1 0 0.922526 -0.143417 1.976176 5 6 0 -1.185499 -0.142955 -0.688942 6 1 0 -1.145194 -0.331397 -1.770807 7 1 0 -2.114009 0.333275 -0.338564 8 6 0 -1.222809 -0.116996 2.139246 9 1 0 -1.211051 -0.285828 3.225013 10 1 0 -2.141651 0.352467 1.755836 11 6 0 -1.909509 -1.995828 0.041216 12 1 0 -2.843753 -1.856996 -0.523040 13 1 0 -1.114342 -2.536009 -0.492775 14 6 0 -1.928329 -1.983081 1.423889 15 1 0 -1.148190 -2.513211 1.989183 16 1 0 -2.877432 -1.833563 1.959859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397526 0.000000 3 H 1.101833 2.152131 0.000000 4 H 2.152099 1.101841 2.445433 0.000000 5 C 1.381878 2.421210 2.151767 3.398032 0.000000 6 H 2.153038 3.408526 2.476395 4.283770 1.098894 7 H 2.167806 2.761570 3.111932 3.847830 1.100769 8 C 2.421332 1.381871 3.398132 2.151685 2.828553 9 H 3.408589 2.153040 4.283795 2.476292 3.916645 10 H 2.761705 2.167762 3.847948 3.111853 2.671443 11 C 2.711148 3.046832 3.437123 3.898194 2.119070 12 H 3.400159 3.877206 4.158425 4.833972 2.390662 13 H 2.764652 3.333435 3.146418 3.996129 2.402134 14 C 3.047025 2.711468 3.898465 3.437550 2.898605 15 H 3.333997 2.765120 3.996927 3.147055 3.576571 16 H 3.877048 3.400348 4.833936 4.158911 3.568885 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916696 2.671427 0.000000 9 H 4.996462 3.727962 1.098878 0.000000 10 H 3.727977 2.094670 1.100759 1.852544 0.000000 11 C 2.576419 2.368708 2.898844 3.680830 2.916900 12 H 2.601822 2.315998 3.569710 4.379748 3.250838 13 H 2.548456 3.042352 3.576440 4.346794 3.801961 14 C 3.680685 2.916543 2.119378 2.576665 2.368645 15 H 4.347165 3.801802 2.402068 2.548031 3.041961 16 H 4.378930 3.249731 2.390933 2.602485 2.315541 11 12 13 14 15 11 C 0.000000 12 H 1.100214 0.000000 13 H 1.099651 1.858181 0.000000 14 C 1.382860 2.155095 2.154508 0.000000 15 H 2.154499 3.101099 2.482294 1.099642 0.000000 16 H 2.155086 2.483238 3.101183 1.100190 1.858241 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 1.254805 -0.699274 0.286605 2 6 0 1.255357 0.698251 0.286677 3 1 0 1.842755 -1.223528 1.057001 4 1 0 1.843717 1.221905 1.057179 5 6 0 0.383074 -1.414294 -0.512407 6 1 0 0.271254 -2.498245 -0.370590 7 1 0 0.088904 -1.047126 -1.507567 8 6 0 0.384281 1.414259 -0.512150 9 1 0 0.273213 2.498216 -0.369904 10 1 0 0.089766 1.047543 -1.507364 11 6 0 -1.456112 -0.690969 0.252221 12 1 0 -2.001259 -1.241252 -0.529108 13 1 0 -1.300721 -1.240489 1.191963 14 6 0 -1.455880 0.691891 0.251888 15 1 0 -1.300412 1.241804 1.191376 16 1 0 -2.000371 1.241987 -0.529995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763975 3.8583906 2.4541275 ********************************************************************** 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 -- -1.36475 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58401 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878522 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878549 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169115 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897625 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169163 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897605 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890068 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892025 0.000000 0.000000 0.000000 14 C 0.000000 4.212160 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895358 Mulliken atomic charges: 1 1 C -0.165134 2 C -0.165130 3 H 0.121478 4 H 0.121451 5 C -0.169115 6 H 0.102375 7 H 0.109929 8 C -0.169163 9 H 0.102395 10 H 0.109932 11 C -0.212113 12 H 0.104643 13 H 0.107975 14 C -0.212160 15 H 0.107994 16 H 0.104642 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043656 2 C -0.043678 5 C 0.043189 8 C 0.043164 11 C 0.000505 14 C 0.000476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= 0.0000 Z= -0.1267 Tot= 0.5603 N-N= 1.421997056325D+02 E-N=-2.403670928582D+02 KE=-2.140087980761D+01 1|1|UNPC-CHWS-129|FTS|RAM1|ZDO|C6H10|HL1910|18-Mar-2013|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||diels_opt||0,1|C,-0.0155259 521,-0.0559439392,0.041249786|C,-0.0340301775,-0.0431125474,1.43859400 93|H,0.9548694883,-0.1658308176,-0.4689404241|H,0.9225256885,-0.143417 1774,1.9761758949|C,-1.185499075,-0.1429551701,-0.6889420211|H,-1.1451 935332,-0.3313973994,-1.7708071829|H,-2.1140091619,0.3332754989,-0.338 5635213|C,-1.2228086937,-0.1169962779,2.1392458295|H,-1.2110506962,-0. 2858280788,3.2250131946|H,-2.1416513198,0.3524672523,1.7558360584|C,-1 .9095093722,-1.9958280704,0.0412159111|H,-2.8437532566,-1.8569955311,- 0.5230403032|H,-1.1143418847,-2.5360085711,-0.4927754669|C,-1.92832850 3,-1.9830806383,1.4238887815|H,-1.1481900437,-2.5132112075,1.989182672 3|H,-2.8774322073,-1.8335632651,1.9598592018||Version=EM64W-G09RevC.01 |State=1-A|HF=0.1116547|RMSD=9.913e-009|RMSF=2.048e-005|Dipole=-0.1841 364,-0.1211875,-0.0014295|PG=C01 [X(C6H10)]||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 15:20:34 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts.chk --------- diels_opt --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0155259521,-0.0559439392,0.041249786 C,0,-0.0340301775,-0.0431125474,1.4385940093 H,0,0.9548694883,-0.1658308176,-0.4689404241 H,0,0.9225256885,-0.1434171774,1.9761758949 C,0,-1.185499075,-0.1429551701,-0.6889420211 H,0,-1.1451935332,-0.3313973994,-1.7708071829 H,0,-2.1140091619,0.3332754989,-0.3385635213 C,0,-1.2228086937,-0.1169962779,2.1392458295 H,0,-1.2110506962,-0.2858280788,3.2250131946 H,0,-2.1416513198,0.3524672523,1.7558360584 C,0,-1.9095093722,-1.9958280704,0.0412159111 H,0,-2.8437532566,-1.8569955311,-0.5230403032 H,0,-1.1143418847,-2.5360085711,-0.4927754669 C,0,-1.928328503,-1.9830806383,1.4238887815 H,0,-1.1481900437,-2.5132112075,1.9891826723 H,0,-2.8774322073,-1.8335632651,1.9598592018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1191 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1194 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0997 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3955 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1784 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.6503 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3919 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.1892 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 119.6427 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9974 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.2469 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.3379 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.7399 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 101.6432 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 88.8777 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 119.9995 calculate D2E/DX2 analytically ! ! A14 A(2,8,10) 121.2442 calculate D2E/DX2 analytically ! ! A15 A(2,8,14) 99.3411 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7472 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 101.6416 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 88.8584 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.1761 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.8675 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.9444 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2752 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0048 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9936 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.9422 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.8477 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.1767 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.9936 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0059 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2838 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0021 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -169.8736 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.8725 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -169.1068 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 34.6185 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -59.772 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 0.6427 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -155.632 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 109.9775 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) 169.0877 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) -34.617 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,14) 59.752 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) -0.6591 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) 155.6362 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,14) -109.9948 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 174.0837 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -70.6349 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) 51.8688 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -62.4668 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 52.8147 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 175.3184 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 52.5787 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 167.8601 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -69.6362 calculate D2E/DX2 analytically ! ! D26 D(2,8,14,11) -51.8063 calculate D2E/DX2 analytically ! ! D27 D(2,8,14,15) 70.688 calculate D2E/DX2 analytically ! ! D28 D(2,8,14,16) -174.0221 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -175.2587 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -52.7643 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 62.5255 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 69.6927 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -167.813 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -52.5231 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) -0.033 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -103.1885 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 102.2838 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.35 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.4944 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0332 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 103.1491 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0065 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.5342 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015526 -0.055944 0.041250 2 6 0 -0.034030 -0.043113 1.438594 3 1 0 0.954869 -0.165831 -0.468940 4 1 0 0.922526 -0.143417 1.976176 5 6 0 -1.185499 -0.142955 -0.688942 6 1 0 -1.145194 -0.331397 -1.770807 7 1 0 -2.114009 0.333275 -0.338564 8 6 0 -1.222809 -0.116996 2.139246 9 1 0 -1.211051 -0.285828 3.225013 10 1 0 -2.141651 0.352467 1.755836 11 6 0 -1.909509 -1.995828 0.041216 12 1 0 -2.843753 -1.856996 -0.523040 13 1 0 -1.114342 -2.536009 -0.492775 14 6 0 -1.928329 -1.983081 1.423889 15 1 0 -1.148190 -2.513211 1.989183 16 1 0 -2.877432 -1.833563 1.959859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397526 0.000000 3 H 1.101833 2.152131 0.000000 4 H 2.152099 1.101841 2.445433 0.000000 5 C 1.381878 2.421210 2.151767 3.398032 0.000000 6 H 2.153038 3.408526 2.476395 4.283770 1.098894 7 H 2.167806 2.761570 3.111932 3.847830 1.100769 8 C 2.421332 1.381871 3.398132 2.151685 2.828553 9 H 3.408589 2.153040 4.283795 2.476292 3.916645 10 H 2.761705 2.167762 3.847948 3.111853 2.671443 11 C 2.711148 3.046832 3.437123 3.898194 2.119070 12 H 3.400159 3.877206 4.158425 4.833972 2.390662 13 H 2.764652 3.333435 3.146418 3.996129 2.402134 14 C 3.047025 2.711468 3.898465 3.437550 2.898605 15 H 3.333997 2.765120 3.996927 3.147055 3.576571 16 H 3.877048 3.400348 4.833936 4.158911 3.568885 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916696 2.671427 0.000000 9 H 4.996462 3.727962 1.098878 0.000000 10 H 3.727977 2.094670 1.100759 1.852544 0.000000 11 C 2.576419 2.368708 2.898844 3.680830 2.916900 12 H 2.601822 2.315998 3.569710 4.379748 3.250838 13 H 2.548456 3.042352 3.576440 4.346794 3.801961 14 C 3.680685 2.916543 2.119378 2.576665 2.368645 15 H 4.347165 3.801802 2.402068 2.548031 3.041961 16 H 4.378930 3.249731 2.390933 2.602485 2.315541 11 12 13 14 15 11 C 0.000000 12 H 1.100214 0.000000 13 H 1.099651 1.858181 0.000000 14 C 1.382860 2.155095 2.154508 0.000000 15 H 2.154499 3.101099 2.482294 1.099642 0.000000 16 H 2.155086 2.483238 3.101183 1.100190 1.858241 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 1.254805 -0.699274 0.286605 2 6 0 1.255357 0.698251 0.286677 3 1 0 1.842755 -1.223528 1.057001 4 1 0 1.843717 1.221905 1.057179 5 6 0 0.383074 -1.414294 -0.512407 6 1 0 0.271254 -2.498245 -0.370590 7 1 0 0.088904 -1.047126 -1.507567 8 6 0 0.384281 1.414259 -0.512150 9 1 0 0.273213 2.498216 -0.369904 10 1 0 0.089766 1.047543 -1.507364 11 6 0 -1.456112 -0.690969 0.252221 12 1 0 -2.001259 -1.241252 -0.529108 13 1 0 -1.300721 -1.240489 1.191963 14 6 0 -1.455880 0.691891 0.251888 15 1 0 -1.300412 1.241804 1.191376 16 1 0 -2.000371 1.241987 -0.529995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763975 3.8583906 2.4541275 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 142.1997056325 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: E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts.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) = 0.111654683438 A.U. after 2 cycles Convg = 0.1335D-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=8.27D-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=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.97D-08 Max=2.13D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=1.96D-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 -- -1.36475 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58401 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878522 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878549 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169115 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897625 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169163 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897605 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890068 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892025 0.000000 0.000000 0.000000 14 C 0.000000 4.212160 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895358 Mulliken atomic charges: 1 1 C -0.165134 2 C -0.165130 3 H 0.121478 4 H 0.121451 5 C -0.169115 6 H 0.102375 7 H 0.109929 8 C -0.169163 9 H 0.102395 10 H 0.109932 11 C -0.212113 12 H 0.104643 13 H 0.107975 14 C -0.212160 15 H 0.107994 16 H 0.104642 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043656 2 C -0.043678 5 C 0.043189 8 C 0.043164 11 C 0.000505 14 C 0.000476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168977 2 C -0.168899 3 H 0.101558 4 H 0.101511 5 C -0.032783 6 H 0.067327 7 H 0.044892 8 C -0.032874 9 H 0.067343 10 H 0.044902 11 C -0.129057 12 H 0.064666 13 H 0.052382 14 C -0.129106 15 H 0.052425 16 H 0.064650 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067419 2 C -0.067388 3 H 0.000000 4 H 0.000000 5 C 0.079436 6 H 0.000000 7 H 0.000000 8 C 0.079371 9 H 0.000000 10 H 0.000000 11 C -0.012009 12 H 0.000000 13 H 0.000000 14 C -0.012030 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= -0.5458 Y= 0.0000 Z= -0.1267 Tot= 0.5603 N-N= 1.421997056325D+02 E-N=-2.403670928576D+02 KE=-2.140087980815D+01 Exact polarizability: 66.763 0.002 74.363 8.393 -0.003 41.024 Approx polarizability: 55.348 -0.001 63.272 7.302 -0.004 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 --- -956.3210 -2.3473 -0.0678 -0.0033 0.0093 2.0285 Low frequencies --- 2.7046 147.0418 246.6200 ****** 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 -- -956.3210 147.0416 246.6200 Red. masses -- 6.2245 1.9526 4.8571 Frc consts -- 3.3540 0.0249 0.1741 IR Inten -- 5.6238 0.2693 0.3402 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 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 3 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 4 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 5 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 6 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 7 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 11 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 12 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 13 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 14 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 15 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 16 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.4196 389.6289 422.1235 Red. masses -- 2.8225 2.8257 2.0649 Frc consts -- 0.1234 0.2527 0.2168 IR Inten -- 0.4646 0.0432 2.4993 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 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 3 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 4 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 5 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 6 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 7 1 -0.12 -0.12 0.14 0.02 0.47 0.02 0.28 0.02 -0.12 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 10 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 12 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 13 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 15 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 16 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 505.9548 629.6449 685.4459 Red. masses -- 3.5540 2.0822 1.0990 Frc consts -- 0.5360 0.4864 0.3042 IR Inten -- 0.8457 0.5527 1.2986 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 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 3 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 4 1 0.25 0.06 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 5 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 7 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 8 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 9 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 11 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 13 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 14 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 16 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4865 816.7731 876.3375 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2732 0.3660 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 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 3 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 4 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 5 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 6 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 7 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 8 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 16 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.1845 923.2247 938.4662 Red. masses -- 1.2153 1.1521 1.0718 Frc consts -- 0.6010 0.5785 0.5562 IR Inten -- 2.2657 29.2321 0.9492 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 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 3 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 4 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 5 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 6 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 7 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.03 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 10 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.05 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 16 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 16 17 18 A A A Frequencies -- 984.3489 992.4996 1046.3797 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6377 2.4784 1.3739 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 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 3 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 4 1 -0.49 -0.04 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 5 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 6 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 7 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 8 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 9 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 10 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.02 12 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 13 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 16 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.06 -0.17 19 20 21 A A A Frequencies -- 1088.5007 1100.6170 1101.1214 Red. masses -- 1.5752 1.2091 1.3572 Frc consts -- 1.0997 0.8629 0.9696 IR Inten -- 0.1027 34.7263 0.5748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 0.02 -0.03 -0.02 0.04 -0.01 2 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 3 1 -0.01 0.21 0.02 -0.01 0.06 0.01 0.00 0.13 0.04 4 1 0.01 0.21 -0.02 -0.01 -0.03 0.00 0.00 0.14 -0.04 5 6 -0.04 -0.09 0.05 -0.05 0.01 0.04 0.06 -0.06 -0.03 6 1 -0.21 -0.11 -0.36 0.22 -0.04 -0.12 -0.41 0.00 0.00 7 1 0.37 0.22 0.02 0.31 -0.03 -0.09 -0.28 0.19 0.16 8 6 0.04 -0.09 -0.05 -0.07 -0.02 0.05 -0.04 -0.06 0.02 9 1 0.21 -0.11 0.36 0.31 0.04 -0.12 0.34 -0.01 0.03 10 1 -0.37 0.22 -0.02 0.36 0.07 -0.12 0.20 0.18 -0.13 11 6 -0.04 0.01 0.01 -0.03 0.00 0.02 0.08 -0.02 -0.03 12 1 0.12 -0.04 -0.06 0.28 -0.08 -0.14 -0.31 0.11 0.15 13 1 0.19 -0.01 -0.04 0.31 -0.10 -0.10 -0.35 0.05 0.09 14 6 0.04 0.01 -0.01 -0.05 -0.01 0.02 -0.07 -0.01 0.02 15 1 -0.20 -0.01 0.04 0.38 0.11 -0.12 0.26 0.03 -0.06 16 1 -0.12 -0.04 0.06 0.34 0.10 -0.17 0.23 0.09 -0.11 22 23 24 A A A Frequencies -- 1170.6304 1208.2814 1268.0015 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0792 0.2400 0.4086 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 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 3 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 4 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 5 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 6 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 8 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 13 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 16 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.7026 1370.8450 1393.0623 Red. masses -- 1.1967 1.2485 1.1026 Frc consts -- 1.2921 1.3823 1.2607 IR Inten -- 0.0223 0.4082 0.7294 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 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 3 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 4 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 5 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 6 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 7 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 8 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 10 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 11 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 13 1 0.07 0.38 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 14 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 0.07 -0.39 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 16 1 -0.08 -0.39 -0.16 -0.02 0.26 0.17 0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.5926 1484.0680 1540.6582 Red. masses -- 1.1157 1.8378 3.7979 Frc consts -- 1.2803 2.3849 5.3113 IR Inten -- 0.2952 0.9741 3.6776 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 -0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 3 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 0.12 0.05 0.05 4 1 0.02 -0.06 0.02 0.09 -0.07 0.12 0.12 -0.05 0.05 5 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 -0.06 0.04 0.01 6 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 0.21 0.00 0.09 7 1 -0.08 -0.18 -0.04 0.03 0.42 0.07 0.19 -0.03 -0.08 8 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 9 1 0.10 -0.01 0.17 0.20 0.03 0.43 0.21 0.00 0.09 10 1 0.08 -0.17 0.04 0.03 -0.42 0.07 0.19 0.03 -0.08 11 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 12 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 13 1 0.16 0.37 0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 14 6 0.01 -0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 15 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 16 1 0.03 0.36 0.27 0.05 -0.04 -0.10 -0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.6778 1720.3874 3144.6925 Red. masses -- 6.6521 8.8669 1.0978 Frc consts -- 11.1897 15.4623 6.3965 IR Inten -- 3.8898 0.0630 0.0040 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 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 3 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 0.05 -0.04 0.06 4 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 -0.05 -0.04 -0.06 5 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 6 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.09 -0.01 7 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 -0.05 0.06 -0.17 8 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.08 0.01 10 1 0.06 0.21 0.09 -0.12 -0.18 0.01 0.05 0.06 0.16 11 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 12 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 0.25 0.26 0.34 13 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 0.06 -0.24 0.38 14 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 15 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.38 16 1 -0.05 -0.02 0.02 0.13 0.03 0.14 -0.24 0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1995 3150.6755 3174.2581 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3912 6.3835 6.5821 IR Inten -- 3.0250 0.7749 7.6029 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 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.14 0.13 -0.18 -0.18 0.16 -0.24 0.03 -0.03 0.04 4 1 -0.14 -0.12 -0.18 0.19 0.17 0.24 0.04 0.04 0.05 5 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 6 1 -0.04 -0.31 0.02 -0.04 -0.27 0.02 0.01 0.05 -0.01 7 1 0.16 -0.18 0.53 0.13 -0.15 0.45 0.00 0.00 -0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 10 1 0.16 0.18 0.52 -0.14 -0.16 -0.46 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 12 1 -0.02 -0.02 -0.03 0.08 0.09 0.11 -0.28 -0.30 -0.40 13 1 0.00 0.01 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 15 1 0.00 -0.02 -0.03 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 16 1 -0.03 0.03 -0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.6181 3183.4848 3187.2196 Red. masses -- 1.0851 1.0858 1.0505 Frc consts -- 6.4430 6.4836 6.2877 IR Inten -- 12.3908 42.2640 18.2800 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 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 4 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 5 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 7 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 10 1 -0.08 -0.08 -0.26 0.07 0.07 0.22 0.02 0.03 0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 12 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.19 -0.29 13 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 15 1 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 16 1 -0.01 0.01 -0.01 0.05 -0.05 0.07 -0.19 0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9043 3197.8612 3198.5683 Red. masses -- 1.0518 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3319 IR Inten -- 2.2165 4.4614 40.6327 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 4 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 5 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 6 1 0.05 0.47 -0.07 0.07 0.61 -0.09 0.04 0.34 -0.05 7 1 0.08 -0.11 0.26 0.09 -0.13 0.30 0.06 -0.08 0.20 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 9 1 -0.05 0.45 0.07 0.06 -0.60 -0.09 -0.04 0.39 0.06 10 1 -0.07 -0.10 -0.25 0.08 0.12 0.28 -0.07 -0.09 -0.22 11 6 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 12 1 -0.14 -0.14 -0.21 0.05 0.05 0.07 0.18 0.18 0.27 13 1 0.05 -0.16 0.29 -0.01 0.04 -0.07 -0.06 0.19 -0.34 14 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 15 1 -0.05 -0.16 -0.29 -0.01 -0.02 -0.04 0.06 0.19 0.35 16 1 0.14 -0.14 0.21 0.03 -0.03 0.05 -0.19 0.18 -0.28 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.38055 467.74456 735.39015 X 0.99964 0.00015 0.02693 Y -0.00015 1.00000 -0.00001 Z -0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37640 3.85839 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.5 (Joules/Mol) 88.86820 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.56 354.83 391.95 560.59 607.34 (Kelvin) 727.96 905.92 986.20 1049.57 1175.15 1260.85 1318.18 1328.31 1350.24 1416.26 1427.98 1505.51 1566.11 1583.54 1584.27 1684.27 1738.45 1824.37 1947.67 1972.34 2004.30 2007.94 2135.24 2216.66 2431.07 2475.25 4524.51 4530.99 4533.11 4567.04 4567.56 4580.32 4585.69 4598.19 4601.00 4602.02 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.991 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208145D-51 -51.681635 -119.001361 Total V=0 0.287825D+14 13.459128 30.990788 Vib (Bot) 0.528213D-64 -64.277191 -148.003701 Vib (Bot) 1 0.138016D+01 0.139928 0.322197 Vib (Bot) 2 0.792647D+00 -0.100920 -0.232378 Vib (Bot) 3 0.708548D+00 -0.149631 -0.344538 Vib (Bot) 4 0.460897D+00 -0.336396 -0.774581 Vib (Bot) 5 0.415291D+00 -0.381648 -0.878776 Vib (Bot) 6 0.323117D+00 -0.490641 -1.129742 Vib (V=0) 0.730419D+01 0.863572 1.988448 Vib (V=0) 1 0.196793D+01 0.294011 0.676985 Vib (V=0) 2 0.143717D+01 0.157508 0.362676 Vib (V=0) 3 0.136720D+01 0.135833 0.312767 Vib (V=0) 4 0.118002D+01 0.071889 0.165531 Vib (V=0) 5 0.114997D+01 0.060688 0.139740 Vib (V=0) 6 0.109532D+01 0.039541 0.091045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129759 11.811706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030303 0.000019404 0.000067294 2 6 0.000002491 0.000002366 -0.000035063 3 1 -0.000002952 -0.000006991 0.000000802 4 1 0.000001441 -0.000006885 -0.000002298 5 6 0.000016496 0.000005742 -0.000008466 6 1 0.000000249 -0.000005194 0.000003068 7 1 0.000000942 -0.000002174 0.000004434 8 6 0.000014927 -0.000001184 -0.000035252 9 1 -0.000001507 0.000001558 0.000001712 10 1 -0.000004066 0.000004452 0.000003877 11 6 0.000001297 -0.000017996 -0.000072235 12 1 -0.000006185 0.000007413 0.000010916 13 1 -0.000004028 -0.000000541 -0.000014566 14 6 0.000030560 0.000004028 0.000058304 15 1 -0.000007067 -0.000001253 0.000020772 16 1 -0.000012295 -0.000002743 -0.000003298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072235 RMS 0.000020478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062234 RMS 0.000011241 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 --- -0.09595 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06680 0.06759 0.08098 0.10014 0.11566 Eigenvalues --- 0.11661 0.13407 0.15901 0.34582 0.34606 Eigenvalues --- 0.34659 0.34681 0.35459 0.36051 0.36506 Eigenvalues --- 0.36919 0.37147 0.37439 0.46851 0.60918 Eigenvalues --- 0.61212 0.72703 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D43 R14 1 -0.57814 -0.57783 -0.17510 0.17497 0.15639 D12 D6 D15 D9 R1 1 -0.15252 0.15251 -0.14059 0.14057 -0.13475 Angle between quadratic step and forces= 75.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028305 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64094 -0.00005 0.00000 -0.00009 -0.00009 2.64085 R2 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R3 2.61137 -0.00001 0.00000 -0.00003 -0.00003 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61136 -0.00002 0.00000 -0.00002 -0.00002 2.61134 R6 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R7 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R8 4.00446 0.00000 0.00000 0.00037 0.00037 4.00483 R9 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R10 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R11 4.00504 0.00000 0.00000 -0.00021 -0.00021 4.00483 R12 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R13 2.07804 0.00000 0.00000 -0.00003 -0.00003 2.07801 R14 2.61323 0.00006 0.00000 0.00010 0.00010 2.61333 R15 2.07802 0.00001 0.00000 -0.00001 -0.00001 2.07801 R16 2.07906 0.00001 0.00000 0.00005 0.00005 2.07911 A1 2.06639 -0.00001 0.00000 -0.00004 -0.00004 2.06635 A2 2.11496 0.00001 0.00000 0.00010 0.00010 2.11507 A3 2.08829 -0.00001 0.00000 -0.00009 -0.00009 2.08820 A4 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A5 2.11515 -0.00001 0.00000 -0.00008 -0.00008 2.11507 A6 2.08816 0.00001 0.00000 0.00004 0.00004 2.08820 A7 2.09435 0.00001 0.00000 0.00003 0.00003 2.09438 A8 2.11616 -0.00001 0.00000 -0.00001 -0.00001 2.11615 A9 1.73377 0.00001 0.00000 0.00002 0.00002 1.73379 A10 2.00259 0.00000 0.00000 0.00006 0.00006 2.00265 A11 1.77401 -0.00001 0.00000 -0.00009 -0.00009 1.77392 A12 1.55121 0.00000 0.00000 -0.00013 -0.00013 1.55107 A13 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A14 2.11611 0.00000 0.00000 0.00004 0.00004 2.11615 A15 1.73383 0.00001 0.00000 -0.00004 -0.00004 1.73379 A16 2.00272 0.00000 0.00000 -0.00007 -0.00007 2.00265 A17 1.77398 -0.00001 0.00000 -0.00006 -0.00006 1.77392 A18 1.55087 0.00001 0.00000 0.00020 0.00020 1.55107 A19 1.57387 0.00001 0.00000 0.00000 0.00000 1.57387 A20 1.58594 0.00001 0.00000 -0.00016 -0.00016 1.58578 A21 1.91889 -0.00002 0.00000 -0.00005 -0.00005 1.91884 A22 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 A23 2.09448 -0.00001 0.00000 -0.00024 -0.00024 2.09424 A24 2.09428 0.00001 0.00000 0.00027 0.00027 2.09455 A25 1.91885 -0.00001 0.00000 -0.00001 -0.00001 1.91884 A26 1.58559 0.00000 0.00000 0.00019 0.00019 1.58578 A27 1.57388 0.00001 0.00000 -0.00001 -0.00001 1.57387 A28 2.09428 0.00002 0.00000 0.00027 0.00027 2.09455 A29 2.09450 -0.00001 0.00000 -0.00026 -0.00026 2.09424 A30 2.01208 -0.00001 0.00000 -0.00009 -0.00009 2.01199 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 -2.96485 0.00000 0.00000 0.00019 0.00019 -2.96467 D3 2.96484 0.00000 0.00000 -0.00017 -0.00017 2.96467 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -2.95147 0.00000 0.00000 0.00021 0.00021 -2.95126 D6 0.60421 -0.00001 0.00000 -0.00002 -0.00002 0.60419 D7 -1.04322 -0.00001 0.00000 0.00013 0.00013 -1.04308 D8 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D9 -2.71629 0.00000 0.00000 -0.00022 -0.00022 -2.71651 D10 1.91947 -0.00001 0.00000 -0.00007 -0.00007 1.91940 D11 2.95114 0.00001 0.00000 0.00012 0.00012 2.95126 D12 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D13 1.04287 0.00001 0.00000 0.00022 0.00022 1.04308 D14 -0.01150 0.00000 0.00000 0.00027 0.00027 -0.01123 D15 2.71636 0.00000 0.00000 0.00015 0.00015 2.71651 D16 -1.91977 0.00001 0.00000 0.00037 0.00037 -1.91940 D17 3.03833 -0.00001 0.00000 -0.00081 -0.00081 3.03753 D18 -1.23281 -0.00001 0.00000 -0.00075 -0.00075 -1.23356 D19 0.90528 0.00000 0.00000 -0.00054 -0.00054 0.90475 D20 -1.09025 -0.00001 0.00000 -0.00080 -0.00080 -1.09105 D21 0.92179 -0.00001 0.00000 -0.00074 -0.00074 0.92105 D22 3.05988 0.00000 0.00000 -0.00053 -0.00053 3.05936 D23 0.91767 0.00000 0.00000 -0.00077 -0.00077 0.91690 D24 2.92971 0.00000 0.00000 -0.00071 -0.00071 2.92900 D25 -1.21538 0.00000 0.00000 -0.00050 -0.00050 -1.21588 D26 -0.90419 -0.00001 0.00000 -0.00055 -0.00055 -0.90475 D27 1.23374 0.00001 0.00000 -0.00018 -0.00018 1.23356 D28 -3.03726 0.00000 0.00000 -0.00027 -0.00027 -3.03753 D29 -3.05884 -0.00001 0.00000 -0.00052 -0.00052 -3.05936 D30 -0.92091 0.00001 0.00000 -0.00014 -0.00014 -0.92105 D31 1.09128 0.00000 0.00000 -0.00023 -0.00023 1.09105 D32 1.21637 0.00000 0.00000 -0.00048 -0.00048 1.21588 D33 -2.92889 0.00001 0.00000 -0.00011 -0.00011 -2.92900 D34 -0.91670 0.00000 0.00000 -0.00020 -0.00020 -0.91690 D35 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D36 -1.80098 0.00000 0.00000 0.00021 0.00021 -1.80077 D37 1.78519 0.00000 0.00000 0.00043 0.00043 1.78562 D38 -1.78634 0.00000 0.00000 0.00072 0.00072 -1.78562 D39 2.69644 0.00000 0.00000 0.00036 0.00036 2.69679 D40 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D41 1.80029 0.00000 0.00000 0.00048 0.00048 1.80077 D42 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D43 -2.69713 0.00000 0.00000 0.00034 0.00034 -2.69679 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-3.854879D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1191 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3955 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1784 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.6503 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3919 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.1892 -DE/DX = 0.0 ! ! A6 A(4,2,8) 119.6427 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9974 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2469 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3379 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7399 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.6432 -DE/DX = 0.0 ! ! A12 A(7,5,11) 88.8777 -DE/DX = 0.0 ! ! A13 A(2,8,9) 119.9995 -DE/DX = 0.0 ! ! A14 A(2,8,10) 121.2442 -DE/DX = 0.0 ! ! A15 A(2,8,14) 99.3411 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7472 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.6416 -DE/DX = 0.0 ! ! A18 A(10,8,14) 88.8584 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1761 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8675 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9444 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2752 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0048 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9936 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9422 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.8477 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.1767 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9936 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0059 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2838 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0021 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -169.8736 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.8725 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -169.1068 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 34.6185 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -59.772 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 0.6427 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -155.632 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 109.9775 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) 169.0877 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) -34.617 -DE/DX = 0.0 ! ! D13 D(1,2,8,14) 59.752 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) -0.6591 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) 155.6362 -DE/DX = 0.0 ! ! D16 D(4,2,8,14) -109.9948 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 174.0837 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -70.6349 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 51.8688 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -62.4668 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 52.8147 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 175.3184 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 52.5787 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 167.8601 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -69.6362 -DE/DX = 0.0 ! ! D26 D(2,8,14,11) -51.8063 -DE/DX = 0.0 ! ! D27 D(2,8,14,15) 70.688 -DE/DX = 0.0 ! ! D28 D(2,8,14,16) -174.0221 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.2587 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.7643 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.5255 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.6927 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -167.813 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.5231 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) -0.033 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.1885 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.2838 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.35 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.4944 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0332 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1491 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0065 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-129|Freq|RAM1|ZDO|C6H10|HL1910|18-Mar-2013|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||diels_opt||0,1|C, -0.0155259521,-0.0559439392,0.041249786|C,-0.0340301775,-0.0431125474, 1.4385940093|H,0.9548694883,-0.1658308176,-0.4689404241|H,0.9225256885 ,-0.1434171774,1.9761758949|C,-1.185499075,-0.1429551701,-0.6889420211 |H,-1.1451935332,-0.3313973994,-1.7708071829|H,-2.1140091619,0.3332754 989,-0.3385635213|C,-1.2228086937,-0.1169962779,2.1392458295|H,-1.2110 506962,-0.2858280788,3.2250131946|H,-2.1416513198,0.3524672523,1.75583 60584|C,-1.9095093722,-1.9958280704,0.0412159111|H,-2.8437532566,-1.85 69955311,-0.5230403032|H,-1.1143418847,-2.5360085711,-0.4927754669|C,- 1.928328503,-1.9830806383,1.4238887815|H,-1.1481900437,-2.5132112075,1 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 15:20:38 2013.