Entering Link 1 = C:\G09W\l1.exe PID= 768. 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 06-Dec-2012 ****************************************** %chk=H:\yr 3\computational lab\Module_3\Diels Alder\transition state\TS_guess_AM 1_1st_opt_freq.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.00411 2.27885 2.31998 H -0.5176 1.91744 3.15324 H -1.36663 3.25198 2.41078 C -0.08795 -0.13156 2.24683 H 0.18349 -1.16587 2.28456 H 0.08796 0.31841 3.20155 C -2.13192 1.30068 2.24761 H -3.16167 1.58482 2.186 C -1.61418 -0.13156 2.24683 H -2.27413 -0.97323 2.21598 C 0.63061 0.92345 0.45501 H 1.67897 1.12309 0.37769 H 0.26122 0.58539 -0.4906 C 0.1603 2.22083 0.45429 H -0.37704 2.30244 -0.4674 H 1.04971 2.8134 0.4023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0304 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0424 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4947 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.2 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5229 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.07 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) 1.38 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) 114.9105 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 99.5489 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 115.2558 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 110.6553 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 106.4126 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 109.9412 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 109.4712 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 104.6955 calculate D2E/DX2 analytically ! ! A9 A(5,4,11) 114.1682 calculate D2E/DX2 analytically ! ! A10 A(6,4,9) 99.4626 calculate D2E/DX2 analytically ! ! A11 A(6,4,11) 118.1221 calculate D2E/DX2 analytically ! ! A12 A(9,4,11) 109.0637 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 123.7227 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 111.0368 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 125.2308 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 109.8743 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 128.0809 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 122.0122 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 117.9263 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 117.0979 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 99.1182 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 100.3066 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 101.8137 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 117.561 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 117.8109 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 104.0813 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 103.7321 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 127.7387 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) -53.342 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) 6.4147 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) -174.6661 calculate D2E/DX2 analytically ! ! D5 D(14,1,7,8) -110.843 calculate D2E/DX2 analytically ! ! D6 D(14,1,7,9) 68.0763 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 49.1992 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 162.1255 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -63.4147 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 177.8419 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -69.2319 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 65.228 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,11) -62.287 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,15) 50.6393 calculate D2E/DX2 analytically ! ! D15 D(7,1,14,16) -174.9009 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,7) 177.8796 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) -4.1885 calculate D2E/DX2 analytically ! ! D18 D(6,4,9,7) 64.7339 calculate D2E/DX2 analytically ! ! D19 D(6,4,9,10) -117.3342 calculate D2E/DX2 analytically ! ! D20 D(11,4,9,7) -59.542 calculate D2E/DX2 analytically ! ! D21 D(11,4,9,10) 118.3898 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,12) -71.3789 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,13) 62.6488 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,14) 176.1435 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,12) 59.4723 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,13) -166.5001 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,14) -53.0053 calculate D2E/DX2 analytically ! ! D28 D(9,4,11,12) 171.9247 calculate D2E/DX2 analytically ! ! D29 D(9,4,11,13) -54.0477 calculate D2E/DX2 analytically ! ! D30 D(9,4,11,14) 59.4471 calculate D2E/DX2 analytically ! ! D31 D(1,7,9,4) -2.9516 calculate D2E/DX2 analytically ! ! D32 D(1,7,9,10) 178.9682 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,4) 175.9479 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,10) -2.1323 calculate D2E/DX2 analytically ! ! D35 D(4,11,14,1) 0.0739 calculate D2E/DX2 analytically ! ! D36 D(4,11,14,15) -122.597 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,16) 122.8794 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -124.147 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 113.1821 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -1.3415 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 123.9941 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 1.3231 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -113.2005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004110 2.278846 2.319977 2 1 0 -0.517604 1.917440 3.153236 3 1 0 -1.366628 3.251977 2.410784 4 6 0 -0.087951 -0.131559 2.246829 5 1 0 0.183488 -1.165869 2.284559 6 1 0 0.087960 0.318406 3.201547 7 6 0 -2.131922 1.300683 2.247610 8 1 0 -3.161665 1.584821 2.186005 9 6 0 -1.614184 -0.131559 2.246829 10 1 0 -2.274133 -0.973234 2.215975 11 6 0 0.630610 0.923449 0.455007 12 1 0 1.678975 1.123085 0.377695 13 1 0 0.261224 0.585390 -0.490598 14 6 0 0.160298 2.220834 0.454290 15 1 0 -0.377035 2.302443 -0.467401 16 1 0 1.049714 2.813400 0.402298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.030351 0.000000 3 H 1.042424 1.747303 0.000000 4 C 2.579681 2.281353 3.620803 0.000000 5 H 3.643859 3.279165 4.683605 1.070000 0.000000 6 H 2.411039 1.710541 3.368526 1.070000 1.747303 7 C 1.494657 1.951043 2.102344 2.495824 3.383248 8 H 2.270388 2.835001 2.460100 3.520991 4.331981 9 C 2.487488 2.494486 3.396540 1.526233 2.074330 10 H 3.492821 3.509964 4.325960 2.342810 2.466112 11 C 2.826221 3.096264 3.638140 2.200000 2.812904 12 H 3.508160 3.627614 4.235720 2.861787 3.333455 13 H 3.516845 3.957076 4.263637 2.851219 3.282446 14 C 2.200000 2.799269 2.687494 2.967925 3.849699 15 H 2.857141 3.643761 3.188237 3.657182 4.462808 16 H 2.860321 3.290424 3.172550 3.656414 4.486406 6 7 8 9 10 6 H 0.000000 7 C 2.608206 0.000000 8 H 3.632519 1.070000 0.000000 9 C 2.002811 1.522948 2.311787 0.000000 10 H 2.866909 2.278579 2.707814 1.070000 0.000000 11 C 2.864267 3.314712 4.220796 3.059865 3.890494 12 H 3.339607 4.248654 5.187965 3.989072 4.837446 13 H 3.705838 3.706289 4.458613 3.394802 4.022795 14 C 3.342437 3.052368 3.799840 3.449020 4.385437 15 H 4.196880 3.384440 3.912762 3.849928 4.639994 16 H 3.871145 3.976972 4.735687 4.378520 5.354996 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 1.380000 1.875446 1.891474 0.000000 15 H 1.941084 2.516396 1.831989 1.070000 0.000000 16 H 1.936579 1.803812 2.526461 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 -0.261683 1.272468 0.568165 2 1 0 -0.594333 0.794242 1.418028 3 1 0 -0.208224 2.310960 0.641141 4 6 0 -0.478297 -1.297552 0.514974 5 1 0 -0.697796 -2.343933 0.472472 6 1 0 -0.801136 -0.903330 1.455859 7 6 0 -1.340050 0.865622 -0.383466 8 1 0 -1.895328 1.556646 -0.982676 9 6 0 -1.513990 -0.647288 -0.398199 10 1 0 -2.251174 -1.127574 -1.007121 11 6 0 1.536561 -0.770369 -0.193845 12 1 0 2.370447 -1.042023 0.419130 13 1 0 1.763391 -0.980586 -1.218178 14 6 0 1.694131 0.600558 -0.182387 15 1 0 1.945838 0.842134 -1.193913 16 1 0 2.548290 0.752830 0.443812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7577001 3.0364346 2.2038424 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3081588779 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) = 0.324464203219 A.U. after 15 cycles Convg = 0.1722D-08 -V/T = 1.0153 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.05D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.15D-03 Max=3.57D-02 LinEq1: Iter= 2 NonCon= 48 RMS=7.61D-04 Max=8.67D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.31D-04 Max=1.08D-03 LinEq1: Iter= 4 NonCon= 48 RMS=2.08D-05 Max=1.55D-04 LinEq1: Iter= 5 NonCon= 21 RMS=3.68D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 0 RMS=7.43D-07 Max=6.77D-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 -- -1.31647 -1.22536 -1.05636 -0.89057 -0.77203 Alpha occ. eigenvalues -- -0.69744 -0.60315 -0.58777 -0.51984 -0.50435 Alpha occ. eigenvalues -- -0.47402 -0.45540 -0.44505 -0.41815 -0.41350 Alpha occ. eigenvalues -- -0.33516 -0.31819 Alpha virt. eigenvalues -- 0.00636 0.01461 0.07554 0.15217 0.15436 Alpha virt. eigenvalues -- 0.16402 0.16624 0.17301 0.17846 0.18263 Alpha virt. eigenvalues -- 0.18557 0.18921 0.19451 0.19931 0.20283 Alpha virt. eigenvalues -- 0.20747 0.21677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114654 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.896481 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.917743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.118046 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.925364 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898248 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.203535 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862971 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.194680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859463 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.153970 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.918881 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.917101 0.000000 0.000000 0.000000 14 C 0.000000 4.185139 0.000000 0.000000 15 H 0.000000 0.000000 0.916335 0.000000 16 H 0.000000 0.000000 0.000000 0.917390 Mulliken atomic charges: 1 1 C -0.114654 2 H 0.103519 3 H 0.082257 4 C -0.118046 5 H 0.074636 6 H 0.101752 7 C -0.203535 8 H 0.137029 9 C -0.194680 10 H 0.140537 11 C -0.153970 12 H 0.081119 13 H 0.082899 14 C -0.185139 15 H 0.083665 16 H 0.082610 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071123 4 C 0.058342 7 C -0.066506 9 C -0.054144 11 C 0.010048 14 C -0.018863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.114654 2 H 0.103519 3 H 0.082257 4 C -0.118046 5 H 0.074636 6 H 0.101752 7 C -0.203535 8 H 0.137029 9 C -0.194680 10 H 0.140537 11 C -0.153970 12 H 0.081119 13 H 0.082899 14 C -0.185139 15 H 0.083665 16 H 0.082610 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071123 2 H 0.000000 3 H 0.000000 4 C 0.058342 5 H 0.000000 6 H 0.000000 7 C -0.066506 8 H 0.000000 9 C -0.054144 10 H 0.000000 11 C 0.010048 12 H 0.000000 13 H 0.000000 14 C -0.018863 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0191 Y= 0.0403 Z= -0.0006 Tot= 0.0445 N-N= 1.393081588779D+02 E-N=-2.347070168957D+02 KE=-2.119473188287D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.099 2.732 56.314 -2.362 -0.201 27.086 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 -0.067147211 -0.038029443 -0.075594336 2 1 0.058857775 0.000434887 0.036164317 3 1 -0.004421829 0.048447341 -0.008203003 4 6 -0.088223958 -0.012480016 -0.045258872 5 1 0.025728451 -0.020822341 -0.017169040 6 1 0.035820256 0.022278782 0.011541706 7 6 0.099625421 -0.110715783 -0.013865416 8 1 -0.009408391 -0.000554991 -0.002848578 9 6 0.014795215 0.162556315 -0.017158602 10 1 -0.001525335 -0.008365818 -0.004129889 11 6 -0.007433381 -0.063240312 0.052924149 12 1 0.045265242 -0.038772952 0.020860195 13 1 -0.013109943 -0.058068614 -0.013315929 14 6 -0.051818766 0.036049403 0.062973946 15 1 -0.044593778 0.030688467 -0.009435138 16 1 0.007590231 0.050595075 0.022514489 ------------------------------------------------------------------- Cartesian Forces: Max 0.162556315 RMS 0.047941873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.138796067 RMS 0.031127222 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 --- -0.07532 -0.00943 -0.00130 0.00669 0.01068 Eigenvalues --- 0.01259 0.01623 0.01732 0.02299 0.02668 Eigenvalues --- 0.02968 0.03752 0.03841 0.04044 0.04282 Eigenvalues --- 0.04705 0.04897 0.05573 0.05665 0.06080 Eigenvalues --- 0.07202 0.07478 0.08420 0.09348 0.10370 Eigenvalues --- 0.12084 0.17291 0.20497 0.25263 0.32554 Eigenvalues --- 0.38428 0.38517 0.39128 0.39845 0.40606 Eigenvalues --- 0.41320 0.41948 0.42543 0.44496 0.48349 Eigenvalues --- 0.49954 0.76748 Eigenvectors required to have negative eigenvalues: R8 R4 R7 R10 R3 1 0.66526 0.63352 -0.14632 0.14097 -0.13559 R14 D1 D19 D2 D43 1 -0.09667 0.08999 -0.07338 0.07092 -0.06613 RFO step: Lambda0=6.096406420D-02 Lambda=-1.77557764D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.04580165 RMS(Int)= 0.00184574 Iteration 2 RMS(Cart)= 0.00189913 RMS(Int)= 0.00070126 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00070126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94708 0.05689 0.00000 0.02560 0.02560 1.97268 R2 1.96990 0.04605 0.00000 0.02170 0.02170 1.99160 R3 2.82449 -0.03789 0.00000 -0.05085 -0.05076 2.77373 R4 4.15740 -0.07774 0.00000 -0.00241 -0.00238 4.15502 R5 2.02201 0.02605 0.00000 0.01208 0.01208 2.03409 R6 2.02201 0.02556 0.00000 0.01245 0.01245 2.03446 R7 2.88416 -0.05283 0.00000 -0.08110 -0.08101 2.80316 R8 4.15740 -0.07887 0.00000 0.20884 0.20869 4.36609 R9 2.02201 0.00907 0.00000 0.00909 0.00909 2.03110 R10 2.87795 -0.11904 0.00000 -0.04794 -0.04769 2.83026 R11 2.02201 0.00764 0.00000 0.00898 0.00898 2.03098 R12 2.02201 0.03561 0.00000 0.01199 0.01199 2.03400 R13 2.02201 0.03464 0.00000 0.01324 0.01324 2.03524 R14 2.60782 0.13880 0.00000 0.01216 0.01192 2.61974 R15 2.02201 0.03286 0.00000 0.01259 0.01259 2.03460 R16 2.02201 0.03323 0.00000 0.01271 0.01271 2.03471 A1 2.00557 0.00011 0.00000 0.00891 0.00741 2.01298 A2 1.73746 0.02630 0.00000 0.04995 0.04942 1.78687 A3 2.01159 -0.01053 0.00000 -0.02971 -0.02938 1.98222 A4 1.93130 0.02490 0.00000 0.02431 0.02364 1.95494 A5 1.85725 -0.00628 0.00000 -0.01739 -0.01726 1.83999 A6 1.91884 -0.03320 0.00000 -0.03253 -0.03255 1.88628 A7 1.91063 0.00757 0.00000 0.02335 0.02107 1.93170 A8 1.82728 0.03229 0.00000 0.05025 0.04952 1.87680 A9 1.99261 -0.01630 0.00000 -0.02247 -0.02201 1.97060 A10 1.73595 0.02451 0.00000 0.04870 0.04758 1.78353 A11 2.06162 -0.00721 0.00000 -0.04001 -0.03991 2.02171 A12 1.90352 -0.03143 0.00000 -0.04097 -0.04088 1.86264 A13 2.15937 -0.01170 0.00000 -0.00461 -0.00486 2.15450 A14 1.93796 0.02964 0.00000 0.02787 0.02827 1.96623 A15 2.18569 -0.01786 0.00000 -0.02349 -0.02373 2.16196 A16 1.91767 0.03725 0.00000 0.02602 0.02645 1.94412 A17 2.23543 -0.02279 0.00000 -0.00857 -0.00878 2.22666 A18 2.12951 -0.01428 0.00000 -0.01742 -0.01765 2.11187 A19 2.05820 -0.02170 0.00000 -0.01972 -0.01901 2.03919 A20 2.04374 -0.02261 0.00000 -0.02737 -0.02700 2.01675 A21 1.91766 -0.01526 0.00000 -0.03891 -0.03999 1.87767 A22 1.91063 0.01164 0.00000 0.02557 0.02401 1.93464 A23 1.72994 0.04283 0.00000 0.04873 0.04862 1.77856 A24 1.75068 0.02267 0.00000 0.02922 0.02866 1.77934 A25 1.77698 -0.00184 0.00000 0.03093 0.03095 1.80793 A26 2.05183 -0.01782 0.00000 -0.04530 -0.04646 2.00537 A27 2.05619 -0.02066 0.00000 -0.05077 -0.05191 2.00428 A28 1.81656 0.00958 0.00000 0.02662 0.02757 1.84413 A29 1.81047 0.03320 0.00000 0.03008 0.03110 1.84156 A30 1.91063 0.00934 0.00000 0.03177 0.02888 1.93952 D1 2.22946 0.01453 0.00000 0.04811 0.04894 2.27840 D2 -0.93099 0.01942 0.00000 0.03451 0.03517 -0.89583 D3 0.11196 -0.01051 0.00000 0.00033 -0.00027 0.11168 D4 -3.04850 -0.00561 0.00000 -0.01327 -0.01404 -3.06254 D5 -1.93457 0.00248 0.00000 0.02689 0.02688 -1.90770 D6 1.18815 0.00737 0.00000 0.01329 0.01311 1.20126 D7 0.85869 0.02342 0.00000 -0.01287 -0.01295 0.84573 D8 2.82962 0.02587 0.00000 0.01942 0.01854 2.84817 D9 -1.10679 -0.00650 0.00000 -0.04714 -0.04630 -1.15309 D10 3.10393 0.01036 0.00000 -0.03794 -0.03801 3.06591 D11 -1.20832 0.01280 0.00000 -0.00566 -0.00652 -1.21484 D12 1.13844 -0.01957 0.00000 -0.07222 -0.07136 1.06708 D13 -1.08711 0.01827 0.00000 -0.03689 -0.03692 -1.12404 D14 0.88382 0.02072 0.00000 -0.00460 -0.00543 0.87840 D15 -3.05260 -0.01165 0.00000 -0.07117 -0.07027 -3.12286 D16 3.10459 0.00473 0.00000 0.01064 0.01191 3.11649 D17 -0.07310 0.01048 0.00000 0.01121 0.01243 -0.06068 D18 1.12982 -0.02161 0.00000 -0.04656 -0.04765 1.08217 D19 -2.04787 -0.01586 0.00000 -0.04599 -0.04713 -2.09500 D20 -1.03920 -0.01265 0.00000 -0.00874 -0.00851 -1.04772 D21 2.06629 -0.00690 0.00000 -0.00817 -0.00799 2.05830 D22 -1.24580 0.02256 0.00000 -0.01522 -0.01522 -1.26102 D23 1.09343 -0.01244 0.00000 -0.03044 -0.03050 1.06292 D24 3.07428 -0.00824 0.00000 -0.03771 -0.03752 3.03677 D25 1.03799 0.00883 0.00000 -0.04587 -0.04599 0.99200 D26 -2.90597 -0.02617 0.00000 -0.06109 -0.06127 -2.96725 D27 -0.92512 -0.02197 0.00000 -0.06836 -0.06829 -0.99340 D28 3.00065 0.01325 0.00000 -0.03686 -0.03679 2.96386 D29 -0.94331 -0.02175 0.00000 -0.05208 -0.05208 -0.99539 D30 1.03755 -0.01754 0.00000 -0.05934 -0.05909 0.97845 D31 -0.05151 -0.00108 0.00000 0.03024 0.03033 -0.02119 D32 3.12358 -0.00612 0.00000 0.02957 0.02971 -3.12989 D33 3.07087 0.00400 0.00000 0.01666 0.01674 3.08761 D34 -0.03722 -0.00104 0.00000 0.01599 0.01612 -0.02109 D35 0.00129 0.00271 0.00000 0.05470 0.05459 0.05588 D36 -2.13972 0.01935 0.00000 0.08069 0.08076 -2.05896 D37 2.14465 -0.00744 0.00000 0.02390 0.02368 2.16833 D38 -2.16677 0.01100 0.00000 0.06789 0.06854 -2.09823 D39 1.97540 0.02764 0.00000 0.09387 0.09471 2.07011 D40 -0.02341 0.00084 0.00000 0.03709 0.03764 0.01422 D41 2.16410 -0.01790 0.00000 0.02128 0.02062 2.18473 D42 0.02309 -0.00126 0.00000 0.04727 0.04679 0.06988 D43 -1.97572 -0.02805 0.00000 -0.00952 -0.01029 -1.98601 Item Value Threshold Converged? Maximum Force 0.138796 0.000450 NO RMS Force 0.031127 0.000300 NO Maximum Displacement 0.177796 0.001800 NO RMS Displacement 0.046368 0.001200 NO Predicted change in Energy=-3.367291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998278 2.278092 2.330180 2 1 0 -0.456803 1.931706 3.152705 3 1 0 -1.355080 3.266628 2.409004 4 6 0 -0.124263 -0.175058 2.296441 5 1 0 0.155762 -1.214197 2.316431 6 1 0 0.085413 0.293444 3.242795 7 6 0 -2.092467 1.303831 2.240815 8 1 0 -3.127263 1.581447 2.155102 9 6 0 -1.605120 -0.112367 2.237218 10 1 0 -2.293585 -0.934516 2.165279 11 6 0 0.663244 0.932764 0.428108 12 1 0 1.720091 1.133418 0.391644 13 1 0 0.311750 0.556258 -0.517743 14 6 0 0.129648 2.212165 0.443940 15 1 0 -0.471121 2.287547 -0.446341 16 1 0 0.975105 2.877389 0.399063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.043899 0.000000 3 H 1.053909 1.772572 0.000000 4 C 2.604417 2.298310 3.656882 0.000000 5 H 3.678054 3.312295 4.729589 1.076394 0.000000 6 H 2.438458 1.728010 3.407352 1.076589 1.770898 7 C 1.467795 1.975138 2.103474 2.462526 3.376495 8 H 2.246897 2.872151 2.458645 3.481852 4.315078 9 C 2.468034 2.516939 3.392586 1.483367 2.078704 10 H 3.467833 3.544575 4.311590 2.302159 2.469892 11 C 2.861545 3.110598 3.666674 2.310434 2.903919 12 H 3.529551 3.605494 4.251705 2.956687 3.415147 13 H 3.576528 3.994336 4.323225 2.940163 3.345353 14 C 2.198741 2.785676 2.679138 3.032336 3.904723 15 H 2.826137 3.616623 3.145310 3.702376 4.504232 16 H 2.825351 3.244568 3.101794 3.758469 4.592244 6 7 8 9 10 6 H 0.000000 7 C 2.601539 0.000000 8 H 3.628128 1.074811 0.000000 9 C 2.008425 1.497710 2.278742 0.000000 10 H 2.885924 2.248633 2.650508 1.074750 0.000000 11 C 2.943650 3.319268 4.215595 3.083935 3.904783 12 H 3.392166 4.240763 5.177582 4.001893 4.850950 13 H 3.776498 3.734805 4.474586 3.422172 4.026013 14 C 3.393675 2.998604 3.732740 3.410090 4.328587 15 H 4.230354 3.288962 3.784333 3.774524 4.530300 16 H 3.943999 3.908725 4.646780 4.356032 5.323013 11 12 13 14 15 11 C 0.000000 12 H 1.076344 0.000000 13 H 1.077004 1.772998 0.000000 14 C 1.386305 1.922482 1.923545 0.000000 15 H 1.971518 2.614506 1.901407 1.076665 0.000000 16 H 1.969687 1.896443 2.582290 1.076724 1.776004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246256 1.276836 0.577604 2 1 0 -0.550523 0.792024 1.450590 3 1 0 -0.155252 2.324191 0.651694 4 6 0 -0.584003 -1.304701 0.509927 5 1 0 -0.808882 -2.355783 0.452665 6 1 0 -0.876130 -0.904962 1.465915 7 6 0 -1.285505 0.881398 -0.380525 8 1 0 -1.809086 1.579386 -1.008135 9 6 0 -1.502122 -0.600092 -0.417953 10 1 0 -2.225865 -1.037121 -1.081497 11 6 0 1.565353 -0.806247 -0.175576 12 1 0 2.365180 -1.095791 0.483937 13 1 0 1.798457 -1.061140 -1.195689 14 6 0 1.691158 0.574276 -0.188751 15 1 0 1.896225 0.837678 -1.212359 16 1 0 2.534124 0.792700 0.444522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7056144 3.0320346 2.2009813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1307596638 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) = 0.290669532404 A.U. after 14 cycles Convg = 0.6662D-08 -V/T = 1.0137 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 -0.062956633 -0.032143972 -0.057247766 2 1 0.052469435 0.003819114 0.023757302 3 1 -0.001457313 0.038525875 -0.008186408 4 6 -0.077927909 -0.015857403 -0.031901768 5 1 0.022786614 -0.015335503 -0.015721240 6 1 0.034449035 0.019423600 0.005726071 7 6 0.079880808 -0.089242469 -0.010693449 8 1 -0.007971878 -0.000256127 -0.004279877 9 6 0.015321998 0.133197306 -0.011180570 10 1 -0.001193239 -0.007600814 -0.005897983 11 6 -0.006408900 -0.032035607 0.033689538 12 1 0.034945482 -0.033701810 0.021974751 13 1 -0.009528980 -0.051738593 -0.006211776 14 6 -0.033931905 0.016991919 0.046059509 15 1 -0.039559733 0.024642150 -0.001896692 16 1 0.001083120 0.041312335 0.022010358 ------------------------------------------------------------------- Cartesian Forces: Max 0.133197306 RMS 0.038626076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101862535 RMS 0.025353497 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 --- -0.08404 -0.00731 -0.00057 0.00669 0.01068 Eigenvalues --- 0.01266 0.01623 0.01750 0.02299 0.02668 Eigenvalues --- 0.02965 0.03751 0.03836 0.04043 0.04295 Eigenvalues --- 0.04688 0.04883 0.05559 0.05664 0.06048 Eigenvalues --- 0.07197 0.07418 0.08416 0.09346 0.10364 Eigenvalues --- 0.12053 0.17282 0.20685 0.25242 0.32531 Eigenvalues --- 0.38429 0.38517 0.39129 0.39839 0.40608 Eigenvalues --- 0.41313 0.41947 0.42537 0.44503 0.48417 Eigenvalues --- 0.49938 0.76728 Eigenvectors required to have negative eigenvalues: R8 R4 R10 R7 R3 1 0.67709 0.60716 0.14771 -0.14764 -0.13549 R14 D1 D19 D39 D2 1 -0.09943 0.09543 -0.08157 0.08041 0.07527 RFO step: Lambda0=3.863150125D-02 Lambda=-1.45045131D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.04975524 RMS(Int)= 0.00181368 Iteration 2 RMS(Cart)= 0.00179164 RMS(Int)= 0.00083186 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00083186 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97268 0.04467 0.00000 0.02252 0.02252 1.99520 R2 1.99160 0.03602 0.00000 0.01947 0.01947 2.01106 R3 2.77373 -0.03074 0.00000 -0.04189 -0.04203 2.73170 R4 4.15502 -0.06659 0.00000 -0.07054 -0.07053 4.08449 R5 2.03409 0.02044 0.00000 0.00956 0.00956 2.04365 R6 2.03446 0.02020 0.00000 0.01044 0.01044 2.04490 R7 2.80316 -0.04102 0.00000 -0.06809 -0.06780 2.73536 R8 4.36609 -0.06480 0.00000 0.20243 0.20234 4.56842 R9 2.03110 0.00795 0.00000 0.00855 0.00855 2.03965 R10 2.83026 -0.09392 0.00000 -0.03764 -0.03746 2.79280 R11 2.03098 0.00697 0.00000 0.00860 0.00860 2.03958 R12 2.03400 0.02729 0.00000 0.00954 0.00954 2.04354 R13 2.03524 0.02665 0.00000 0.01077 0.01077 2.04601 R14 2.61974 0.10186 0.00000 0.00437 0.00416 2.62390 R15 2.03460 0.02537 0.00000 0.01078 0.01078 2.04538 R16 2.03471 0.02546 0.00000 0.01064 0.01064 2.04535 A1 2.01298 -0.00100 0.00000 0.00394 0.00257 2.01555 A2 1.78687 0.02359 0.00000 0.04929 0.04872 1.83559 A3 1.98222 -0.01063 0.00000 -0.03307 -0.03286 1.94935 A4 1.95494 0.02157 0.00000 0.01904 0.01850 1.97343 A5 1.83999 -0.00536 0.00000 -0.01286 -0.01274 1.82725 A6 1.88628 -0.02932 0.00000 -0.02722 -0.02709 1.85920 A7 1.93170 0.00557 0.00000 0.02254 0.02021 1.95191 A8 1.87680 0.02788 0.00000 0.05011 0.04889 1.92569 A9 1.97060 -0.01419 0.00000 -0.01968 -0.01892 1.95168 A10 1.78353 0.02219 0.00000 0.04713 0.04568 1.82921 A11 2.02171 -0.00855 0.00000 -0.03962 -0.03939 1.98231 A12 1.86264 -0.02730 0.00000 -0.04940 -0.04929 1.81335 A13 2.15450 -0.00970 0.00000 -0.00656 -0.00675 2.14775 A14 1.96623 0.02425 0.00000 0.02702 0.02732 1.99355 A15 2.16196 -0.01444 0.00000 -0.02087 -0.02106 2.14090 A16 1.94412 0.03161 0.00000 0.02390 0.02468 1.96880 A17 2.22666 -0.01986 0.00000 -0.00933 -0.00972 2.21693 A18 2.11187 -0.01161 0.00000 -0.01453 -0.01493 2.09694 A19 2.03919 -0.01917 0.00000 -0.01801 -0.01699 2.02220 A20 2.01675 -0.02141 0.00000 -0.03143 -0.03116 1.98559 A21 1.87767 -0.01125 0.00000 -0.04196 -0.04295 1.83473 A22 1.93464 0.00937 0.00000 0.02384 0.02196 1.95660 A23 1.77856 0.03605 0.00000 0.04990 0.04944 1.82800 A24 1.77934 0.01915 0.00000 0.03201 0.03132 1.81067 A25 1.80793 0.00075 0.00000 0.03917 0.03915 1.84709 A26 2.00537 -0.01744 0.00000 -0.04986 -0.05106 1.95431 A27 2.00428 -0.02062 0.00000 -0.05918 -0.06070 1.94358 A28 1.84413 0.00862 0.00000 0.02835 0.02938 1.87351 A29 1.84156 0.02897 0.00000 0.03216 0.03340 1.87497 A30 1.93952 0.00709 0.00000 0.02746 0.02376 1.96328 D1 2.27840 0.01567 0.00000 0.05316 0.05385 2.33225 D2 -0.89583 0.01889 0.00000 0.03930 0.03981 -0.85602 D3 0.11168 -0.00980 0.00000 0.00673 0.00625 0.11794 D4 -3.06254 -0.00658 0.00000 -0.00714 -0.00779 -3.07033 D5 -1.90770 0.00245 0.00000 0.02822 0.02807 -1.87963 D6 1.20126 0.00567 0.00000 0.01435 0.01403 1.21529 D7 0.84573 0.02090 0.00000 -0.01369 -0.01384 0.83189 D8 2.84817 0.02335 0.00000 0.02084 0.01966 2.86783 D9 -1.15309 -0.00452 0.00000 -0.04834 -0.04715 -1.20024 D10 3.06591 0.00836 0.00000 -0.04078 -0.04083 3.02508 D11 -1.21484 0.01081 0.00000 -0.00624 -0.00734 -1.22218 D12 1.06708 -0.01706 0.00000 -0.07542 -0.07415 0.99294 D13 -1.12404 0.01583 0.00000 -0.03922 -0.03928 -1.16332 D14 0.87840 0.01828 0.00000 -0.00468 -0.00578 0.87261 D15 -3.12286 -0.00959 0.00000 -0.07386 -0.07259 3.08773 D16 3.11649 0.00636 0.00000 0.02041 0.02190 3.13839 D17 -0.06068 0.01062 0.00000 0.02153 0.02287 -0.03781 D18 1.08217 -0.02126 0.00000 -0.04664 -0.04772 1.03445 D19 -2.09500 -0.01699 0.00000 -0.04552 -0.04676 -2.14176 D20 -1.04772 -0.01034 0.00000 -0.00290 -0.00258 -1.05029 D21 2.05830 -0.00607 0.00000 -0.00178 -0.00162 2.05669 D22 -1.26102 0.02030 0.00000 -0.01448 -0.01439 -1.27541 D23 1.06292 -0.01088 0.00000 -0.03277 -0.03277 1.03015 D24 3.03677 -0.00631 0.00000 -0.03791 -0.03747 2.99930 D25 0.99200 0.00666 0.00000 -0.03790 -0.03812 0.95388 D26 -2.96725 -0.02452 0.00000 -0.05619 -0.05650 -3.02374 D27 -0.99340 -0.01995 0.00000 -0.06133 -0.06119 -1.05460 D28 2.96386 0.01161 0.00000 -0.03318 -0.03287 2.93099 D29 -0.99539 -0.01957 0.00000 -0.05148 -0.05125 -1.04664 D30 0.97845 -0.01500 0.00000 -0.05661 -0.05595 0.92251 D31 -0.02119 -0.00019 0.00000 0.03772 0.03774 0.01655 D32 -3.12989 -0.00386 0.00000 0.03664 0.03680 -3.09309 D33 3.08761 0.00315 0.00000 0.02410 0.02406 3.11167 D34 -0.02109 -0.00052 0.00000 0.02302 0.02313 0.00204 D35 0.05588 0.00290 0.00000 0.05285 0.05312 0.10900 D36 -2.05896 0.01840 0.00000 0.07795 0.07817 -1.98079 D37 2.16833 -0.00705 0.00000 0.01876 0.01873 2.18706 D38 -2.09823 0.01137 0.00000 0.06697 0.06798 -2.03025 D39 2.07011 0.02687 0.00000 0.09207 0.09303 2.16314 D40 0.01422 0.00141 0.00000 0.03288 0.03358 0.04781 D41 2.18473 -0.01686 0.00000 0.01442 0.01389 2.19861 D42 0.06988 -0.00136 0.00000 0.03952 0.03893 0.10882 D43 -1.98601 -0.02682 0.00000 -0.01967 -0.02051 -2.00652 Item Value Threshold Converged? Maximum Force 0.101863 0.000450 NO RMS Force 0.025353 0.000300 NO Maximum Displacement 0.191725 0.001800 NO RMS Displacement 0.050038 0.001200 NO Predicted change in Energy=-3.230779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981712 2.278389 2.322700 2 1 0 -0.384141 1.951010 3.129223 3 1 0 -1.332777 3.280749 2.390298 4 6 0 -0.158039 -0.221416 2.346937 5 1 0 0.130093 -1.263776 2.346385 6 1 0 0.083763 0.262519 3.284120 7 6 0 -2.050003 1.309393 2.225632 8 1 0 -3.087569 1.585933 2.116315 9 6 0 -1.595087 -0.096737 2.226218 10 1 0 -2.309597 -0.897632 2.112496 11 6 0 0.691034 0.946693 0.408140 12 1 0 1.753255 1.149419 0.407253 13 1 0 0.354748 0.531307 -0.533460 14 6 0 0.092495 2.198911 0.448802 15 1 0 -0.572577 2.266447 -0.402455 16 1 0 0.883150 2.937343 0.416039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.055816 0.000000 3 H 1.064210 1.792799 0.000000 4 C 2.632119 2.320027 3.694192 0.000000 5 H 3.712628 3.348450 4.774372 1.081450 0.000000 6 H 2.474530 1.758957 3.451843 1.082116 1.791945 7 C 1.445553 2.000811 2.104228 2.436723 3.374700 8 H 2.226370 2.909946 2.454947 3.449904 4.304314 9 C 2.454946 2.544617 3.391628 1.447489 2.086305 10 H 3.448851 3.585509 4.300026 2.267472 2.478074 11 C 2.870023 3.093371 3.670501 2.417506 2.992929 12 H 3.524706 3.552482 4.242480 3.048706 3.495483 13 H 3.605006 3.997094 4.353796 3.020965 3.400927 14 C 2.161419 2.733733 2.640300 3.086044 3.948726 15 H 2.755722 3.550740 3.066950 3.731013 4.529056 16 H 2.747232 3.152816 2.987635 3.845803 4.684308 6 7 8 9 10 6 H 0.000000 7 C 2.601788 0.000000 8 H 3.629400 1.079336 0.000000 9 C 2.016621 1.477887 2.251879 0.000000 10 H 2.906342 2.225118 2.602566 1.079301 0.000000 11 C 3.017968 3.308793 4.195751 3.101693 3.912818 12 H 3.442406 4.218633 5.152185 4.009106 4.858501 13 H 3.836613 3.741769 4.470244 3.436876 4.017671 14 C 3.433471 2.922100 3.642685 3.358146 4.257523 15 H 4.247040 3.163160 3.623877 3.679686 4.399274 16 H 4.002448 3.811593 4.525910 4.315559 5.270544 11 12 13 14 15 11 C 0.000000 12 H 1.081394 0.000000 13 H 1.082703 1.795224 0.000000 14 C 1.388507 1.965015 1.953079 0.000000 15 H 1.998881 2.704233 1.971752 1.082368 0.000000 16 H 1.999915 1.988425 2.640032 1.082354 1.799771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193203 1.276598 0.586255 2 1 0 -0.466898 0.786478 1.480471 3 1 0 -0.051098 2.328290 0.665576 4 6 0 -0.705857 -1.303757 0.502542 5 1 0 -0.948204 -2.354912 0.425895 6 1 0 -0.959704 -0.902024 1.474729 7 6 0 -1.213116 0.913478 -0.371630 8 1 0 -1.694481 1.630260 -1.019301 9 6 0 -1.498411 -0.535282 -0.433688 10 1 0 -2.211607 -0.917158 -1.148120 11 6 0 1.574728 -0.856432 -0.163169 12 1 0 2.339930 -1.173677 0.531981 13 1 0 1.798939 -1.154229 -1.179679 14 6 0 1.678013 0.527872 -0.194574 15 1 0 1.830815 0.816711 -1.226438 16 1 0 2.509390 0.805400 0.440471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6678079 3.0526397 2.2113890 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1682297752 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) = 0.258363774657 A.U. after 14 cycles Convg = 0.6786D-08 -V/T = 1.0122 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 -0.058294864 -0.026668543 -0.039487039 2 1 0.045852650 0.005468557 0.013567505 3 1 0.000686525 0.030176344 -0.007953578 4 6 -0.067927641 -0.018860162 -0.018328489 5 1 0.019845497 -0.010822663 -0.014120727 6 1 0.032764641 0.017151496 0.000753716 7 6 0.061283122 -0.068223245 -0.007626755 8 1 -0.006542966 -0.000041806 -0.005338858 9 6 0.014665633 0.104818304 -0.006679640 10 1 -0.000717933 -0.006690163 -0.007441757 11 6 -0.005452177 -0.007611595 0.016225489 12 1 0.026520400 -0.029417019 0.021810838 13 1 -0.006728194 -0.046024245 -0.000383280 14 6 -0.018406834 0.004671924 0.029799824 15 1 -0.034071076 0.019225620 0.003606895 16 1 -0.003476781 0.032847196 0.021595857 ------------------------------------------------------------------- Cartesian Forces: Max 0.104818304 RMS 0.030665951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072726200 RMS 0.020285927 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 --- -0.09390 -0.00443 0.00089 0.00673 0.01070 Eigenvalues --- 0.01277 0.01626 0.01792 0.02299 0.02667 Eigenvalues --- 0.02958 0.03746 0.03824 0.04033 0.04345 Eigenvalues --- 0.04669 0.04854 0.05530 0.05661 0.06034 Eigenvalues --- 0.07182 0.07359 0.08397 0.09343 0.10339 Eigenvalues --- 0.11950 0.17252 0.20854 0.25222 0.32482 Eigenvalues --- 0.38430 0.38516 0.39130 0.39816 0.40610 Eigenvalues --- 0.41303 0.41946 0.42519 0.44511 0.48422 Eigenvalues --- 0.49906 0.76624 Eigenvectors required to have negative eigenvalues: R8 R4 R10 R7 R3 1 0.69398 0.56743 0.15341 -0.14470 -0.13278 D1 R14 D39 D19 D2 1 0.10151 -0.10112 0.09706 -0.09065 0.08080 RFO step: Lambda0=1.842654289D-02 Lambda=-1.16989348D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.04738964 RMS(Int)= 0.00173186 Iteration 2 RMS(Cart)= 0.00135563 RMS(Int)= 0.00105578 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00105578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99520 0.03462 0.00000 0.02039 0.02039 2.01560 R2 2.01106 0.02769 0.00000 0.01369 0.01369 2.02476 R3 2.73170 -0.02435 0.00000 -0.05431 -0.05363 2.67807 R4 4.08449 -0.05383 0.00000 0.18309 0.18311 4.26760 R5 2.04365 0.01573 0.00000 0.01049 0.01049 2.05413 R6 2.04490 0.01564 0.00000 0.00774 0.00774 2.05264 R7 2.73536 -0.02970 0.00000 -0.05180 -0.05197 2.68339 R8 4.56842 -0.05018 0.00000 -0.08442 -0.08481 4.48362 R9 2.03965 0.00682 0.00000 0.00871 0.00871 2.04836 R10 2.79280 -0.07018 0.00000 -0.03382 -0.03320 2.75960 R11 2.03958 0.00622 0.00000 0.00879 0.00879 2.04838 R12 2.04354 0.02052 0.00000 0.00936 0.00936 2.05290 R13 2.04601 0.02008 0.00000 0.00940 0.00940 2.05542 R14 2.62390 0.07273 0.00000 -0.00510 -0.00567 2.61823 R15 2.04538 0.01930 0.00000 0.00818 0.00818 2.05356 R16 2.04535 0.01922 0.00000 0.00704 0.00704 2.05239 A1 2.01555 -0.00158 0.00000 0.01634 0.01367 2.02922 A2 1.83559 0.02055 0.00000 0.04822 0.04587 1.88146 A3 1.94935 -0.01062 0.00000 -0.03223 -0.03124 1.91811 A4 1.97343 0.01817 0.00000 0.04647 0.04431 2.01774 A5 1.82725 -0.00482 0.00000 -0.02451 -0.02387 1.80338 A6 1.85920 -0.02470 0.00000 -0.06332 -0.06282 1.79638 A7 1.95191 0.00388 0.00000 0.01334 0.00952 1.96143 A8 1.92569 0.02321 0.00000 0.03280 0.03257 1.95825 A9 1.95168 -0.01203 0.00000 -0.02873 -0.02944 1.92223 A10 1.82921 0.01977 0.00000 0.06245 0.06162 1.89084 A11 1.98231 -0.00968 0.00000 -0.06472 -0.06498 1.91733 A12 1.81335 -0.02323 0.00000 -0.00667 -0.00599 1.80736 A13 2.14775 -0.00770 0.00000 0.00281 0.00230 2.15005 A14 1.99355 0.01903 0.00000 0.01521 0.01617 2.00972 A15 2.14090 -0.01124 0.00000 -0.01841 -0.01889 2.12200 A16 1.96880 0.02606 0.00000 0.03206 0.03215 2.00096 A17 2.21693 -0.01685 0.00000 -0.02158 -0.02168 2.19525 A18 2.09694 -0.00913 0.00000 -0.01101 -0.01112 2.08582 A19 2.02220 -0.01704 0.00000 -0.05643 -0.05768 1.96452 A20 1.98559 -0.02009 0.00000 -0.04974 -0.05024 1.93534 A21 1.83473 -0.00786 0.00000 0.01963 0.01919 1.85392 A22 1.95660 0.00728 0.00000 0.02980 0.02572 1.98232 A23 1.82800 0.02983 0.00000 0.04301 0.04416 1.87216 A24 1.81067 0.01627 0.00000 0.03461 0.03491 1.84558 A25 1.84709 0.00234 0.00000 -0.01079 -0.01108 1.83600 A26 1.95431 -0.01676 0.00000 -0.04824 -0.04847 1.90584 A27 1.94358 -0.02022 0.00000 -0.03967 -0.03914 1.90444 A28 1.87351 0.00809 0.00000 0.03335 0.03267 1.90618 A29 1.87497 0.02506 0.00000 0.04720 0.04674 1.92171 A30 1.96328 0.00466 0.00000 0.02379 0.02050 1.98378 D1 2.33225 0.01619 0.00000 0.04018 0.04168 2.37393 D2 -0.85602 0.01808 0.00000 0.03032 0.03195 -0.82407 D3 0.11794 -0.00887 0.00000 -0.04665 -0.04807 0.06986 D4 -3.07033 -0.00699 0.00000 -0.05652 -0.05781 -3.12814 D5 -1.87963 0.00239 0.00000 -0.00310 -0.00272 -1.88235 D6 1.21529 0.00427 0.00000 -0.01297 -0.01245 1.20284 D7 0.83189 0.01806 0.00000 0.01786 0.01819 0.85008 D8 2.86783 0.02042 0.00000 0.02630 0.02621 2.89404 D9 -1.20024 -0.00276 0.00000 -0.01176 -0.01105 -1.21129 D10 3.02508 0.00638 0.00000 0.00184 0.00159 3.02667 D11 -1.22218 0.00874 0.00000 0.01029 0.00961 -1.21256 D12 0.99294 -0.01444 0.00000 -0.02778 -0.02765 0.96529 D13 -1.16332 0.01309 0.00000 0.01295 0.01287 -1.15045 D14 0.87261 0.01545 0.00000 0.02139 0.02089 0.89351 D15 3.08773 -0.00773 0.00000 -0.01667 -0.01637 3.07136 D16 3.13839 0.00752 0.00000 0.00212 0.00268 3.14107 D17 -0.03781 0.01042 0.00000 -0.01592 -0.01500 -0.05281 D18 1.03445 -0.02089 0.00000 -0.06760 -0.06887 0.96558 D19 -2.14176 -0.01799 0.00000 -0.08563 -0.08655 -2.22831 D20 -1.05029 -0.00831 0.00000 -0.01913 -0.01941 -1.06970 D21 2.05669 -0.00541 0.00000 -0.03717 -0.03709 2.01960 D22 -1.27541 0.01806 0.00000 0.03820 0.03651 -1.23889 D23 1.03015 -0.00960 0.00000 -0.02711 -0.02677 1.00338 D24 2.99930 -0.00446 0.00000 0.00198 0.00115 3.00045 D25 0.95388 0.00488 0.00000 -0.02276 -0.02324 0.93064 D26 -3.02374 -0.02278 0.00000 -0.08808 -0.08653 -3.11027 D27 -1.05460 -0.01764 0.00000 -0.05898 -0.05860 -1.11320 D28 2.93099 0.01034 0.00000 0.01766 0.01619 2.94718 D29 -1.04664 -0.01732 0.00000 -0.04766 -0.04710 -1.09374 D30 0.92251 -0.01218 0.00000 -0.01856 -0.01917 0.90333 D31 0.01655 0.00037 0.00000 -0.03262 -0.03253 -0.01598 D32 -3.09309 -0.00206 0.00000 -0.01566 -0.01574 -3.10883 D33 3.11167 0.00235 0.00000 -0.04181 -0.04148 3.07020 D34 0.00204 -0.00009 0.00000 -0.02485 -0.02469 -0.02265 D35 0.10900 0.00280 0.00000 0.00836 0.00767 0.11667 D36 -1.98079 0.01699 0.00000 0.05325 0.05375 -1.92704 D37 2.18706 -0.00695 0.00000 -0.01972 -0.02069 2.16636 D38 -2.03025 0.01152 0.00000 0.04236 0.04231 -1.98794 D39 2.16314 0.02570 0.00000 0.08725 0.08838 2.25152 D40 0.04781 0.00176 0.00000 0.01428 0.01394 0.06175 D41 2.19861 -0.01588 0.00000 -0.02338 -0.02434 2.17427 D42 0.10882 -0.00169 0.00000 0.02151 0.02173 0.13055 D43 -2.00652 -0.02563 0.00000 -0.05146 -0.05271 -2.05922 Item Value Threshold Converged? Maximum Force 0.072726 0.000450 NO RMS Force 0.020286 0.000300 NO Maximum Displacement 0.151462 0.001800 NO RMS Displacement 0.047566 0.001200 NO Predicted change in Energy=-3.250742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023781 2.297145 2.387777 2 1 0 -0.391301 1.983334 3.187243 3 1 0 -1.360643 3.313736 2.420713 4 6 0 -0.162947 -0.213349 2.321019 5 1 0 0.141591 -1.256554 2.297634 6 1 0 0.160241 0.291660 3.226759 7 6 0 -2.038369 1.320508 2.229105 8 1 0 -3.083189 1.568828 2.082044 9 6 0 -1.569964 -0.062406 2.203168 10 1 0 -2.283172 -0.864971 2.054240 11 6 0 0.679869 0.926400 0.418389 12 1 0 1.755939 1.069269 0.460937 13 1 0 0.339855 0.452510 -0.499688 14 6 0 0.097311 2.183423 0.430681 15 1 0 -0.609870 2.257948 -0.391054 16 1 0 0.865463 2.951070 0.415677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066608 0.000000 3 H 1.071455 1.815808 0.000000 4 C 2.654821 2.372321 3.726223 0.000000 5 H 3.740989 3.401801 4.812422 1.086999 0.000000 6 H 2.475433 1.779753 3.477893 1.086209 1.805710 7 C 1.417175 2.017473 2.113997 2.424535 3.376117 8 H 2.205693 2.939309 2.475190 3.429443 4.292839 9 C 2.428967 2.557870 3.389613 1.419989 2.089098 10 H 3.419984 3.602182 4.294992 2.234085 2.468208 11 C 2.942763 3.151360 3.724562 2.372629 2.930289 12 H 3.598227 3.588718 4.311779 2.964310 3.374763 13 H 3.687769 4.058506 4.427985 2.941524 3.284086 14 C 2.258319 2.806673 2.713570 3.063598 3.914195 15 H 2.809762 3.595468 3.095866 3.696267 4.488370 16 H 2.808209 3.193359 3.017821 3.834254 4.665818 6 7 8 9 10 6 H 0.000000 7 C 2.624448 0.000000 8 H 3.668974 1.083946 0.000000 9 C 2.041252 1.460317 2.228328 0.000000 10 H 2.946670 2.206088 2.562065 1.083954 0.000000 11 C 2.925722 3.289807 4.164260 3.037256 3.829442 12 H 3.286442 4.193604 5.127836 3.921439 4.753348 13 H 3.734239 3.722322 4.430433 3.349325 3.890832 14 C 3.376505 2.922342 3.635974 3.311384 4.194681 15 H 4.189025 3.128041 3.564886 3.610514 4.304884 16 H 3.933444 3.792031 4.503246 4.267021 5.211618 11 12 13 14 15 11 C 0.000000 12 H 1.086347 0.000000 13 H 1.087679 1.818924 0.000000 14 C 1.385508 1.998325 1.980019 0.000000 15 H 2.022781 2.781348 2.042887 1.086695 0.000000 16 H 2.033161 2.082348 2.712372 1.086078 1.818747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324149 1.311294 0.586743 2 1 0 -0.546277 0.821938 1.508070 3 1 0 -0.198248 2.374330 0.632790 4 6 0 -0.625538 -1.325000 0.501950 5 1 0 -0.788736 -2.397710 0.436935 6 1 0 -0.823728 -0.936018 1.496567 7 6 0 -1.244913 0.845039 -0.384434 8 1 0 -1.747552 1.499036 -1.087699 9 6 0 -1.421878 -0.603902 -0.426614 10 1 0 -2.086780 -1.039335 -1.163676 11 6 0 1.595911 -0.796268 -0.142235 12 1 0 2.330201 -1.118037 0.590862 13 1 0 1.802425 -1.150980 -1.149498 14 6 0 1.660688 0.586075 -0.209802 15 1 0 1.761079 0.889085 -1.248557 16 1 0 2.456890 0.954263 0.430562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902402 3.1096522 2.2305659 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2741258487 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) = 0.225262680316 A.U. after 15 cycles Convg = 0.2165D-08 -V/T = 1.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054427496 -0.020939869 -0.020507314 2 1 0.039360302 0.007260706 0.005678906 3 1 0.002471918 0.022706174 -0.008017065 4 6 -0.055583440 -0.022629948 -0.004732669 5 1 0.016432273 -0.006893026 -0.012966748 6 1 0.029381791 0.015149488 -0.005065009 7 6 0.046182758 -0.043669581 -0.004652269 8 1 -0.004865366 0.000224156 -0.006473821 9 6 0.011405434 0.072805785 -0.004009636 10 1 -0.000373383 -0.005261866 -0.008415046 11 6 -0.003785716 0.011046193 0.002993054 12 1 0.017390014 -0.026266188 0.021467873 13 1 -0.006596069 -0.039741386 0.005852257 14 6 -0.002087764 -0.006303718 0.009218169 15 1 -0.028804281 0.016582810 0.007628770 16 1 -0.006100974 0.025930270 0.022000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.072805785 RMS 0.023577679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048176271 RMS 0.015764732 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 --- -0.10732 -0.00702 0.00178 0.00672 0.01065 Eigenvalues --- 0.01288 0.01633 0.01884 0.02296 0.02666 Eigenvalues --- 0.02943 0.03720 0.03767 0.04012 0.04327 Eigenvalues --- 0.04555 0.04790 0.05504 0.05624 0.05862 Eigenvalues --- 0.07144 0.07214 0.08419 0.09341 0.10305 Eigenvalues --- 0.11775 0.17224 0.21132 0.25122 0.32402 Eigenvalues --- 0.38431 0.38516 0.39133 0.39801 0.40610 Eigenvalues --- 0.41286 0.41944 0.42520 0.44519 0.48549 Eigenvalues --- 0.49792 0.76527 Eigenvectors required to have negative eigenvalues: R8 R4 R10 R7 R3 1 0.61728 0.61311 0.17444 -0.13949 -0.13710 D39 D19 D1 R14 D18 1 0.11850 -0.11250 0.10881 -0.10794 -0.09705 RFO step: Lambda0=3.384806435D-03 Lambda=-9.48658695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.05578613 RMS(Int)= 0.00161185 Iteration 2 RMS(Cart)= 0.00129449 RMS(Int)= 0.00097507 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00097506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01560 0.02546 0.00000 0.01432 0.01432 2.02992 R2 2.02476 0.02052 0.00000 0.00932 0.00932 2.03407 R3 2.67807 -0.01736 0.00000 -0.03265 -0.03207 2.64600 R4 4.26760 -0.03840 0.00000 0.13176 0.13191 4.39951 R5 2.05413 0.01150 0.00000 0.00677 0.00677 2.06090 R6 2.05264 0.01156 0.00000 0.00504 0.00504 2.05768 R7 2.68339 -0.02022 0.00000 -0.02042 -0.02074 2.66265 R8 4.48362 -0.03754 0.00000 -0.19139 -0.19173 4.29189 R9 2.04836 0.00562 0.00000 0.00622 0.00622 2.05458 R10 2.75960 -0.04336 0.00000 -0.01301 -0.01271 2.74689 R11 2.04838 0.00530 0.00000 0.00596 0.00596 2.05433 R12 2.05290 0.01461 0.00000 0.00596 0.00596 2.05886 R13 2.05542 0.01444 0.00000 0.00580 0.00580 2.06122 R14 2.61823 0.04818 0.00000 -0.00699 -0.00726 2.61097 R15 2.05356 0.01411 0.00000 0.00542 0.00542 2.05897 R16 2.05239 0.01371 0.00000 0.00332 0.00332 2.05571 A1 2.02922 -0.00254 0.00000 0.01022 0.00840 2.03763 A2 1.88146 0.01770 0.00000 0.03764 0.03571 1.91718 A3 1.91811 -0.01071 0.00000 -0.03493 -0.03431 1.88381 A4 2.01774 0.01428 0.00000 0.03585 0.03424 2.05198 A5 1.80338 -0.00323 0.00000 -0.00984 -0.00915 1.79423 A6 1.79638 -0.02127 0.00000 -0.05622 -0.05593 1.74044 A7 1.96143 0.00213 0.00000 0.01080 0.00845 1.96988 A8 1.95825 0.01925 0.00000 0.02114 0.02091 1.97916 A9 1.92223 -0.01007 0.00000 -0.02571 -0.02588 1.89635 A10 1.89084 0.01718 0.00000 0.04563 0.04514 1.93598 A11 1.91733 -0.01065 0.00000 -0.05321 -0.05354 1.86379 A12 1.80736 -0.01958 0.00000 -0.00051 -0.00014 1.80721 A13 2.15005 -0.00663 0.00000 -0.00010 -0.00064 2.14940 A14 2.00972 0.01568 0.00000 0.01276 0.01381 2.02354 A15 2.12200 -0.00900 0.00000 -0.01288 -0.01340 2.10860 A16 2.00096 0.01997 0.00000 0.02400 0.02410 2.02506 A17 2.19525 -0.01325 0.00000 -0.01794 -0.01802 2.17723 A18 2.08582 -0.00666 0.00000 -0.00673 -0.00685 2.07897 A19 1.96452 -0.01692 0.00000 -0.06240 -0.06414 1.90039 A20 1.93534 -0.01961 0.00000 -0.06099 -0.06197 1.87338 A21 1.85392 -0.00399 0.00000 0.03825 0.03813 1.89204 A22 1.98232 0.00478 0.00000 0.02343 0.01844 2.00076 A23 1.87216 0.02497 0.00000 0.03813 0.03931 1.91147 A24 1.84558 0.01438 0.00000 0.03652 0.03735 1.88292 A25 1.83600 0.00399 0.00000 -0.01511 -0.01530 1.82070 A26 1.90584 -0.01629 0.00000 -0.04049 -0.04070 1.86514 A27 1.90444 -0.01915 0.00000 -0.03595 -0.03516 1.86928 A28 1.90618 0.00703 0.00000 0.02506 0.02439 1.93057 A29 1.92171 0.02101 0.00000 0.04457 0.04372 1.96543 A30 1.98378 0.00310 0.00000 0.01841 0.01583 1.99961 D1 2.37393 0.01665 0.00000 0.03594 0.03698 2.41091 D2 -0.82407 0.01720 0.00000 0.03115 0.03208 -0.79199 D3 0.06986 -0.00865 0.00000 -0.04456 -0.04547 0.02440 D4 -3.12814 -0.00810 0.00000 -0.04935 -0.05036 3.10469 D5 -1.88235 0.00187 0.00000 -0.01437 -0.01420 -1.89655 D6 1.20284 0.00242 0.00000 -0.01916 -0.01909 1.18374 D7 0.85008 0.01565 0.00000 0.03541 0.03554 0.88563 D8 2.89404 0.01807 0.00000 0.03699 0.03706 2.93110 D9 -1.21129 -0.00159 0.00000 0.00923 0.00980 -1.20150 D10 3.02667 0.00489 0.00000 0.02282 0.02250 3.04917 D11 -1.21256 0.00731 0.00000 0.02440 0.02402 -1.18854 D12 0.96529 -0.01235 0.00000 -0.00336 -0.00324 0.96205 D13 -1.15045 0.01061 0.00000 0.03531 0.03462 -1.11583 D14 0.89351 0.01303 0.00000 0.03689 0.03614 0.92964 D15 3.07136 -0.00663 0.00000 0.00913 0.00887 3.08024 D16 3.14107 0.00836 0.00000 0.00854 0.00903 -3.13309 D17 -0.05281 0.00964 0.00000 -0.00671 -0.00615 -0.05896 D18 0.96558 -0.02001 0.00000 -0.05284 -0.05338 0.91220 D19 -2.22831 -0.01873 0.00000 -0.06809 -0.06856 -2.29687 D20 -1.06970 -0.00572 0.00000 -0.01180 -0.01154 -1.08124 D21 2.01960 -0.00444 0.00000 -0.02706 -0.02671 1.99288 D22 -1.23889 0.01528 0.00000 0.05256 0.05058 -1.18831 D23 1.00338 -0.00842 0.00000 -0.01752 -0.01645 0.98693 D24 3.00045 -0.00335 0.00000 0.01654 0.01613 3.01658 D25 0.93064 0.00371 0.00000 0.01185 0.01070 0.94134 D26 -3.11027 -0.01999 0.00000 -0.05823 -0.05634 3.11658 D27 -1.11320 -0.01492 0.00000 -0.02416 -0.02376 -1.13696 D28 2.94718 0.00869 0.00000 0.04069 0.03887 2.98605 D29 -1.09374 -0.01501 0.00000 -0.02939 -0.02816 -1.12190 D30 0.90333 -0.00993 0.00000 0.00467 0.00442 0.90775 D31 -0.01598 0.00011 0.00000 -0.04320 -0.04298 -0.05896 D32 -3.10883 -0.00080 0.00000 -0.02854 -0.02827 -3.13710 D33 3.07020 0.00072 0.00000 -0.04747 -0.04732 3.02287 D34 -0.02265 -0.00019 0.00000 -0.03281 -0.03262 -0.05527 D35 0.11667 0.00203 0.00000 -0.01654 -0.01728 0.09940 D36 -1.92704 0.01548 0.00000 0.02650 0.02672 -1.90033 D37 2.16636 -0.00783 0.00000 -0.04503 -0.04605 2.12032 D38 -1.98794 0.01093 0.00000 0.01618 0.01604 -1.97191 D39 2.25152 0.02438 0.00000 0.05922 0.06003 2.31155 D40 0.06175 0.00107 0.00000 -0.01231 -0.01273 0.04901 D41 2.17427 -0.01541 0.00000 -0.05075 -0.05140 2.12287 D42 0.13055 -0.00196 0.00000 -0.00770 -0.00741 0.12314 D43 -2.05922 -0.02527 0.00000 -0.07923 -0.08018 -2.13940 Item Value Threshold Converged? Maximum Force 0.048176 0.000450 NO RMS Force 0.015765 0.000300 NO Maximum Displacement 0.193122 0.001800 NO RMS Displacement 0.056095 0.001200 NO Predicted change in Energy=-2.976432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065986 2.323469 2.436723 2 1 0 -0.405667 2.023830 3.229232 3 1 0 -1.395804 3.348064 2.442301 4 6 0 -0.144649 -0.193738 2.274928 5 1 0 0.177157 -1.234592 2.225632 6 1 0 0.244712 0.328650 3.147372 7 6 0 -2.032133 1.332821 2.222847 8 1 0 -3.081219 1.554443 2.042893 9 6 0 -1.541043 -0.034456 2.174733 10 1 0 -2.246576 -0.844322 2.006983 11 6 0 0.647812 0.898889 0.448349 12 1 0 1.732721 0.967073 0.521372 13 1 0 0.283875 0.367173 -0.431744 14 6 0 0.105543 2.169570 0.430736 15 1 0 -0.626500 2.263152 -0.370824 16 1 0 0.864792 2.948527 0.443110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074186 0.000000 3 H 1.076386 1.831183 0.000000 4 C 2.685400 2.428257 3.760022 0.000000 5 H 3.774886 3.458932 4.849938 1.090581 0.000000 6 H 2.490433 1.817507 3.507889 1.088875 1.816010 7 C 1.400203 2.033641 2.124684 2.428104 3.387119 8 H 2.192640 2.964170 2.493437 3.425408 4.292915 9 C 2.419530 2.576351 3.396193 1.409016 2.096456 10 H 3.407839 3.620653 4.299932 2.216563 2.464670 11 C 2.986664 3.179406 3.761738 2.271172 2.816380 12 H 3.652553 3.608593 4.375701 2.819036 3.189297 13 H 3.725227 4.077098 4.468464 2.797201 3.104624 14 C 2.328121 2.848536 2.772957 3.008133 3.849039 15 H 2.842376 3.614754 3.111677 3.642594 4.429634 16 H 2.844836 3.198688 3.044124 3.774700 4.598774 6 7 8 9 10 6 H 0.000000 7 C 2.654643 0.000000 8 H 3.712716 1.087236 0.000000 9 C 2.065622 1.453592 2.216782 0.000000 10 H 2.980414 2.198302 2.540077 1.087106 0.000000 11 C 2.787900 3.243339 4.108283 2.939833 3.720969 12 H 3.085066 4.147640 5.082721 3.801867 4.617684 13 H 3.579538 3.652838 4.342498 3.207079 3.717297 14 C 3.284580 2.912297 3.623932 3.257376 4.135282 15 H 4.108407 3.093291 3.514817 3.548978 4.234973 16 H 3.815926 3.764325 4.480376 4.205323 5.148982 11 12 13 14 15 11 C 0.000000 12 H 1.089500 0.000000 13 H 1.090750 1.835066 0.000000 14 C 1.381664 2.025320 2.006067 0.000000 15 H 2.038659 2.835800 2.104098 1.089561 0.000000 16 H 2.061098 2.164622 2.786794 1.087836 1.831988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462767 1.334229 0.580892 2 1 0 -0.622725 0.849919 1.526267 3 1 0 -0.381693 2.407477 0.593986 4 6 0 -0.487935 -1.350042 0.507231 5 1 0 -0.550623 -2.437464 0.452895 6 1 0 -0.636985 -0.967501 1.515742 7 6 0 -1.286940 0.758432 -0.393666 8 1 0 -1.821984 1.340984 -1.139617 9 6 0 -1.333273 -0.694333 -0.409707 10 1 0 -1.953776 -1.195656 -1.148253 11 6 0 1.593786 -0.709374 -0.136353 12 1 0 2.312086 -1.040705 0.612829 13 1 0 1.762521 -1.110261 -1.136630 14 6 0 1.618931 0.669401 -0.222032 15 1 0 1.672918 0.988155 -1.262525 16 1 0 2.369451 1.115173 0.427117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5197529 3.2166891 2.2701928 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6305532907 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) = 0.196028063114 A.U. after 15 cycles Convg = 0.2129D-08 -V/T = 1.0092 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 -0.043831126 -0.016534120 -0.014056516 2 1 0.033468584 0.007825161 0.001437605 3 1 0.002771966 0.017375899 -0.007133764 4 6 -0.045163007 -0.020479951 0.000100880 5 1 0.013429336 -0.004337682 -0.011598528 6 1 0.024798868 0.013343302 -0.007751943 7 6 0.036758346 -0.037581585 -0.002905036 8 1 -0.003521159 0.000248175 -0.006463118 9 6 0.006047815 0.059026687 -0.002525859 10 1 -0.000083733 -0.003975438 -0.008005550 11 6 0.000014715 0.011511374 -0.001903173 12 1 0.011124224 -0.022617172 0.019627854 13 1 -0.006228351 -0.032774757 0.008757822 14 6 0.001015601 -0.006813164 0.002968860 15 1 -0.023995500 0.015182888 0.009044547 16 1 -0.006606578 0.020600382 0.020405919 ------------------------------------------------------------------- Cartesian Forces: Max 0.059026687 RMS 0.019467061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037278475 RMS 0.013076873 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 --- -0.10577 0.00117 0.00177 0.00671 0.01062 Eigenvalues --- 0.01287 0.01671 0.01875 0.02295 0.02660 Eigenvalues --- 0.02923 0.03688 0.03751 0.03994 0.04291 Eigenvalues --- 0.04549 0.04735 0.05472 0.05597 0.05864 Eigenvalues --- 0.07111 0.07214 0.08379 0.09342 0.10217 Eigenvalues --- 0.11570 0.17196 0.20887 0.25240 0.32453 Eigenvalues --- 0.38433 0.38517 0.39131 0.39778 0.40613 Eigenvalues --- 0.41282 0.41942 0.42508 0.44516 0.48462 Eigenvalues --- 0.49734 0.76605 Eigenvectors required to have negative eigenvalues: R8 R4 R10 R7 R3 1 0.65156 0.58829 0.16970 -0.13705 -0.13080 D39 D1 D19 R14 D18 1 0.11993 0.11074 -0.10856 -0.10473 -0.09658 RFO step: Lambda0=2.723644584D-03 Lambda=-7.81947863D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.06246229 RMS(Int)= 0.00306888 Iteration 2 RMS(Cart)= 0.00223102 RMS(Int)= 0.00226169 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00226169 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00226169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02992 0.01945 0.00000 0.02168 0.02168 2.05160 R2 2.03407 0.01565 0.00000 0.01743 0.01743 2.05150 R3 2.64600 -0.01023 0.00000 -0.02914 -0.02871 2.61729 R4 4.39951 -0.03264 0.00000 -0.04924 -0.04928 4.35023 R5 2.06090 0.00863 0.00000 0.00723 0.00723 2.06813 R6 2.05768 0.00906 0.00000 0.00819 0.00819 2.06586 R7 2.66265 -0.01477 0.00000 -0.03735 -0.03705 2.62560 R8 4.29189 -0.03175 0.00000 -0.04004 -0.04047 4.25142 R9 2.05458 0.00452 0.00000 0.01016 0.01016 2.06474 R10 2.74689 -0.03548 0.00000 -0.03279 -0.03201 2.71488 R11 2.05433 0.00425 0.00000 0.01006 0.01006 2.06440 R12 2.05886 0.01098 0.00000 0.00685 0.00685 2.06570 R13 2.06122 0.01099 0.00000 0.00757 0.00757 2.06879 R14 2.61097 0.03728 0.00000 -0.00951 -0.01029 2.60067 R15 2.05897 0.01077 0.00000 0.00887 0.00887 2.06784 R16 2.05571 0.01037 0.00000 0.00668 0.00668 2.06239 A1 2.03763 -0.00286 0.00000 0.00099 -0.00323 2.03440 A2 1.91718 0.01405 0.00000 0.06562 0.06182 1.97899 A3 1.88381 -0.00983 0.00000 -0.07534 -0.07376 1.81004 A4 2.05198 0.01078 0.00000 0.03256 0.03083 2.08281 A5 1.79423 -0.00261 0.00000 -0.01224 -0.01212 1.78211 A6 1.74044 -0.01660 0.00000 -0.04406 -0.04304 1.69740 A7 1.96988 0.00111 0.00000 0.02030 0.01372 1.98361 A8 1.97916 0.01538 0.00000 0.05300 0.05050 2.02966 A9 1.89635 -0.00900 0.00000 -0.03699 -0.03650 1.85986 A10 1.93598 0.01371 0.00000 0.06906 0.06464 2.00062 A11 1.86379 -0.01034 0.00000 -0.08341 -0.08223 1.78156 A12 1.80721 -0.01474 0.00000 -0.04049 -0.03939 1.76782 A13 2.14940 -0.00549 0.00000 -0.01263 -0.01271 2.13670 A14 2.02354 0.01288 0.00000 0.03071 0.03073 2.05427 A15 2.10860 -0.00737 0.00000 -0.01894 -0.01896 2.08963 A16 2.02506 0.01529 0.00000 0.03088 0.03083 2.05589 A17 2.17723 -0.01040 0.00000 -0.02467 -0.02468 2.15256 A18 2.07897 -0.00483 0.00000 -0.00712 -0.00713 2.07184 A19 1.90039 -0.01550 0.00000 -0.07971 -0.07987 1.82051 A20 1.87338 -0.01756 0.00000 -0.09256 -0.09254 1.78084 A21 1.89204 -0.00341 0.00000 0.00481 0.00483 1.89688 A22 2.00076 0.00150 0.00000 0.02404 0.01251 2.01328 A23 1.91147 0.02124 0.00000 0.07488 0.07383 1.98530 A24 1.88292 0.01287 0.00000 0.06576 0.06372 1.94664 A25 1.82070 0.00366 0.00000 0.02334 0.02347 1.84416 A26 1.86514 -0.01473 0.00000 -0.07835 -0.07889 1.78625 A27 1.86928 -0.01672 0.00000 -0.08698 -0.08740 1.78188 A28 1.93057 0.00628 0.00000 0.04295 0.04185 1.97242 A29 1.96543 0.01735 0.00000 0.06328 0.06301 2.02845 A30 1.99961 0.00130 0.00000 0.02094 0.01157 2.01118 D1 2.41091 0.01570 0.00000 0.09042 0.09220 2.50311 D2 -0.79199 0.01597 0.00000 0.07397 0.07603 -0.71596 D3 0.02440 -0.00756 0.00000 -0.02149 -0.02261 0.00179 D4 3.10469 -0.00730 0.00000 -0.03794 -0.03879 3.06590 D5 -1.89655 0.00178 0.00000 0.00815 0.00806 -1.88849 D6 1.18374 0.00204 0.00000 -0.00831 -0.00812 1.17562 D7 0.88563 0.01346 0.00000 0.04753 0.04800 0.93362 D8 2.93110 0.01580 0.00000 0.07260 0.07051 3.00161 D9 -1.20150 -0.00043 0.00000 0.00407 0.00645 -1.19504 D10 3.04917 0.00389 0.00000 0.00496 0.00571 3.05488 D11 -1.18854 0.00623 0.00000 0.03003 0.02822 -1.16032 D12 0.96205 -0.01000 0.00000 -0.03850 -0.03584 0.92621 D13 -1.11583 0.00849 0.00000 0.01966 0.01978 -1.09605 D14 0.92964 0.01083 0.00000 0.04473 0.04230 0.97194 D15 3.08024 -0.00540 0.00000 -0.02380 -0.02176 3.05848 D16 -3.13309 0.00766 0.00000 0.04307 0.04473 -3.08835 D17 -0.05896 0.00852 0.00000 0.02713 0.02919 -0.02977 D18 0.91220 -0.01827 0.00000 -0.08739 -0.09012 0.82207 D19 -2.29687 -0.01740 0.00000 -0.10332 -0.10566 -2.40253 D20 -1.08124 -0.00452 0.00000 0.00028 0.00025 -1.08099 D21 1.99288 -0.00366 0.00000 -0.01566 -0.01529 1.97759 D22 -1.18831 0.01220 0.00000 0.04852 0.04565 -1.14265 D23 0.98693 -0.00660 0.00000 -0.02960 -0.02802 0.95890 D24 3.01658 -0.00249 0.00000 0.00131 0.00045 3.01703 D25 0.94134 0.00236 0.00000 0.00292 0.00078 0.94212 D26 3.11658 -0.01644 0.00000 -0.07519 -0.07290 3.04368 D27 -1.13696 -0.01233 0.00000 -0.04429 -0.04442 -1.18138 D28 2.98605 0.00661 0.00000 0.02659 0.02440 3.01045 D29 -1.12190 -0.01219 0.00000 -0.05152 -0.04928 -1.17118 D30 0.90775 -0.00808 0.00000 -0.02062 -0.02080 0.88695 D31 -0.05896 0.00019 0.00000 0.00125 0.00135 -0.05761 D32 -3.13710 -0.00034 0.00000 0.01707 0.01696 -3.12014 D33 3.02287 0.00049 0.00000 -0.01460 -0.01420 3.00867 D34 -0.05527 -0.00004 0.00000 0.00122 0.00141 -0.05385 D35 0.09940 0.00153 0.00000 0.00561 0.00558 0.10498 D36 -1.90033 0.01383 0.00000 0.06470 0.06591 -1.83442 D37 2.12032 -0.00775 0.00000 -0.05326 -0.05403 2.06629 D38 -1.97191 0.01005 0.00000 0.05600 0.05738 -1.91452 D39 2.31155 0.02235 0.00000 0.11509 0.11771 2.42926 D40 0.04901 0.00077 0.00000 -0.00287 -0.00223 0.04678 D41 2.12287 -0.01411 0.00000 -0.06603 -0.06803 2.05484 D42 0.12314 -0.00180 0.00000 -0.00695 -0.00770 0.11544 D43 -2.13940 -0.02339 0.00000 -0.12491 -0.12764 -2.26704 Item Value Threshold Converged? Maximum Force 0.037278 0.000450 NO RMS Force 0.013077 0.000300 NO Maximum Displacement 0.164848 0.001800 NO RMS Displacement 0.062503 0.001200 NO Predicted change in Energy=-3.901991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078277 2.346732 2.437057 2 1 0 -0.343882 2.086873 3.193228 3 1 0 -1.402499 3.382463 2.410889 4 6 0 -0.146203 -0.213036 2.270555 5 1 0 0.201468 -1.246480 2.176515 6 1 0 0.322260 0.334186 3.092864 7 6 0 -1.999733 1.340977 2.197005 8 1 0 -3.049957 1.548581 1.978515 9 6 0 -1.515108 -0.010504 2.145906 10 1 0 -2.224393 -0.814768 1.937388 11 6 0 0.628068 0.890471 0.469394 12 1 0 1.714201 0.879839 0.592353 13 1 0 0.243604 0.280725 -0.354555 14 6 0 0.083780 2.154442 0.459164 15 1 0 -0.705978 2.274048 -0.288748 16 1 0 0.789684 2.984003 0.527110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085660 0.000000 3 H 1.085608 1.846965 0.000000 4 C 2.729266 2.485957 3.811244 0.000000 5 H 3.823192 3.527372 4.904565 1.094407 0.000000 6 H 2.538095 1.877693 3.568176 1.093206 1.831063 7 C 1.385009 2.071392 2.137780 2.419904 3.397152 8 H 2.175965 3.014652 2.502836 3.408866 4.292241 9 C 2.414984 2.620619 3.405161 1.389409 2.115469 10 H 3.399755 3.678719 4.303076 2.189054 2.475552 11 C 2.983958 3.129750 3.755346 2.249756 2.768178 12 H 3.654126 3.529474 4.391357 2.733467 3.052731 13 H 3.716027 4.024187 4.469689 2.699436 2.956425 14 C 2.302045 2.768134 2.743408 2.989813 3.811747 15 H 2.752072 3.505753 3.000294 3.612336 4.392619 16 H 2.746505 3.032820 2.917715 3.759859 4.578594 6 7 8 9 10 6 H 0.000000 7 C 2.684742 0.000000 8 H 3.753448 1.092615 0.000000 9 C 2.095581 1.436653 2.194203 0.000000 10 H 3.023352 2.182913 2.503731 1.092432 0.000000 11 C 2.699179 3.176937 4.029692 2.866295 3.633095 12 H 2.913382 4.071960 5.006582 3.692516 4.493700 13 H 3.448731 3.559095 4.230629 3.070861 3.541768 14 C 3.210386 2.832462 3.534940 3.176244 4.040918 15 H 4.031828 2.953538 3.340811 3.435318 4.099031 16 H 3.717944 3.642654 4.348546 4.110917 5.050169 11 12 13 14 15 11 C 0.000000 12 H 1.093123 0.000000 13 H 1.094758 1.848846 0.000000 14 C 1.376218 2.073795 2.049024 0.000000 15 H 2.066094 2.928724 2.208931 1.094256 0.000000 16 H 2.100554 2.299237 2.895384 1.091370 1.845716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477073 1.355803 0.577428 2 1 0 -0.535819 0.882598 1.552766 3 1 0 -0.380980 2.437104 0.567467 4 6 0 -0.472295 -1.372593 0.508707 5 1 0 -0.472799 -2.465018 0.442879 6 1 0 -0.521980 -0.994944 1.533408 7 6 0 -1.258815 0.735163 -0.382746 8 1 0 -1.787078 1.294005 -1.158917 9 6 0 -1.285567 -0.701181 -0.395866 10 1 0 -1.880654 -1.207976 -1.159041 11 6 0 1.569745 -0.691661 -0.145364 12 1 0 2.243493 -1.083304 0.621186 13 1 0 1.660652 -1.157658 -1.131811 14 6 0 1.569212 0.681726 -0.233588 15 1 0 1.542655 1.044047 -1.265777 16 1 0 2.261269 1.207600 0.426414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458665 3.3781697 2.3292647 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2468522500 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) = 0.157420341568 A.U. after 14 cycles Convg = 0.3494D-08 -V/T = 1.0074 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 -0.029480826 -0.009410751 -0.004242861 2 1 0.022938164 0.007370970 -0.004792789 3 1 0.002581083 0.009337549 -0.005489271 4 6 -0.027925773 -0.017555062 0.006080757 5 1 0.008607049 -0.001283056 -0.008801430 6 1 0.018056088 0.009918191 -0.009901563 7 6 0.020305401 -0.021888468 -0.000326437 8 1 -0.001660124 0.000379538 -0.005525861 9 6 0.001636749 0.034783267 -0.000878515 10 1 0.000411952 -0.002215021 -0.007052310 11 6 0.003488466 0.012722649 -0.008956605 12 1 0.004092657 -0.015868059 0.016167325 13 1 -0.004703872 -0.022708900 0.010734188 14 6 0.004714053 -0.006156548 -0.004590884 15 1 -0.016392303 0.010755649 0.010126171 16 1 -0.006668765 0.011818054 0.017450086 ------------------------------------------------------------------- Cartesian Forces: Max 0.034783267 RMS 0.013063034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022406013 RMS 0.008793009 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 --- -0.10400 0.00093 0.00195 0.00652 0.01047 Eigenvalues --- 0.01279 0.01689 0.01882 0.02281 0.02644 Eigenvalues --- 0.02869 0.03601 0.03726 0.03932 0.04254 Eigenvalues --- 0.04505 0.04682 0.05314 0.05568 0.05958 Eigenvalues --- 0.07060 0.07200 0.08353 0.09334 0.10094 Eigenvalues --- 0.11087 0.17124 0.20514 0.25167 0.32303 Eigenvalues --- 0.38434 0.38516 0.39128 0.39715 0.40611 Eigenvalues --- 0.41271 0.41936 0.42472 0.44512 0.48181 Eigenvalues --- 0.49643 0.76497 Eigenvectors required to have negative eigenvalues: R8 R4 R10 R7 R3 1 0.65920 0.59169 0.17119 -0.13234 -0.12799 D39 D1 D19 R14 D18 1 0.12101 0.10925 -0.10603 -0.10109 -0.09822 RFO step: Lambda0=1.111351798D-03 Lambda=-5.10892597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.06360982 RMS(Int)= 0.00318629 Iteration 2 RMS(Cart)= 0.00233451 RMS(Int)= 0.00228868 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00228868 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00228868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05160 0.01041 0.00000 0.01484 0.01484 2.06644 R2 2.05150 0.00827 0.00000 0.01208 0.01208 2.06358 R3 2.61729 -0.00398 0.00000 -0.01642 -0.01615 2.60114 R4 4.35023 -0.02241 0.00000 -0.07435 -0.07438 4.27586 R5 2.06813 0.00470 0.00000 0.00370 0.00370 2.07183 R6 2.06586 0.00525 0.00000 0.00551 0.00551 2.07137 R7 2.62560 -0.00525 0.00000 -0.01345 -0.01323 2.61237 R8 4.25142 -0.02121 0.00000 -0.04578 -0.04607 4.20535 R9 2.06474 0.00277 0.00000 0.00793 0.00793 2.07268 R10 2.71488 -0.01824 0.00000 -0.01702 -0.01650 2.69838 R11 2.06440 0.00271 0.00000 0.00792 0.00792 2.07232 R12 2.06570 0.00604 0.00000 0.00369 0.00369 2.06940 R13 2.06879 0.00622 0.00000 0.00495 0.00495 2.07374 R14 2.60067 0.02171 0.00000 -0.00747 -0.00799 2.59269 R15 2.06784 0.00609 0.00000 0.00593 0.00593 2.07378 R16 2.06239 0.00576 0.00000 0.00418 0.00418 2.06657 A1 2.03440 -0.00255 0.00000 -0.00271 -0.00706 2.02733 A2 1.97899 0.00903 0.00000 0.05890 0.05539 2.03439 A3 1.81004 -0.00882 0.00000 -0.09379 -0.09252 1.71753 A4 2.08281 0.00630 0.00000 0.02417 0.02269 2.10550 A5 1.78211 -0.00171 0.00000 -0.01053 -0.01043 1.77167 A6 1.69740 -0.00957 0.00000 -0.02330 -0.02250 1.67490 A7 1.98361 -0.00008 0.00000 0.01685 0.01057 1.99418 A8 2.02966 0.00942 0.00000 0.04210 0.03972 2.06938 A9 1.85986 -0.00606 0.00000 -0.03290 -0.03231 1.82755 A10 2.00062 0.00866 0.00000 0.05681 0.05227 2.05290 A11 1.78156 -0.00932 0.00000 -0.09605 -0.09505 1.68651 A12 1.76782 -0.00881 0.00000 -0.02744 -0.02653 1.74129 A13 2.13670 -0.00356 0.00000 -0.01298 -0.01293 2.12376 A14 2.05427 0.00783 0.00000 0.02557 0.02530 2.07957 A15 2.08963 -0.00429 0.00000 -0.01393 -0.01386 2.07578 A16 2.05589 0.00925 0.00000 0.02606 0.02577 2.08166 A17 2.15256 -0.00653 0.00000 -0.02206 -0.02197 2.13059 A18 2.07184 -0.00272 0.00000 -0.00529 -0.00522 2.06662 A19 1.82051 -0.01197 0.00000 -0.08664 -0.08578 1.73473 A20 1.78084 -0.01344 0.00000 -0.09561 -0.09482 1.68602 A21 1.89688 -0.00143 0.00000 0.00540 0.00560 1.90248 A22 2.01328 -0.00130 0.00000 0.01218 0.00052 2.01380 A23 1.98530 0.01405 0.00000 0.07001 0.06775 2.05305 A24 1.94664 0.00882 0.00000 0.06122 0.05822 2.00485 A25 1.84416 0.00337 0.00000 0.02607 0.02610 1.87026 A26 1.78625 -0.01177 0.00000 -0.08452 -0.08439 1.70186 A27 1.78188 -0.01297 0.00000 -0.09443 -0.09410 1.68778 A28 1.97242 0.00492 0.00000 0.04342 0.04180 2.01422 A29 2.02845 0.01157 0.00000 0.05827 0.05717 2.08561 A30 2.01118 -0.00083 0.00000 0.01099 0.00101 2.01219 D1 2.50311 0.01304 0.00000 0.10300 0.10443 2.60754 D2 -0.71596 0.01247 0.00000 0.08245 0.08398 -0.63198 D3 0.00179 -0.00523 0.00000 -0.01726 -0.01803 -0.01624 D4 3.06590 -0.00580 0.00000 -0.03782 -0.03848 3.02742 D5 -1.88849 0.00086 0.00000 0.00231 0.00195 -1.88654 D6 1.17562 0.00029 0.00000 -0.01824 -0.01850 1.15713 D7 0.93362 0.00950 0.00000 0.04974 0.04994 0.98356 D8 3.00161 0.01118 0.00000 0.07154 0.06897 3.07058 D9 -1.19504 0.00108 0.00000 0.01698 0.01927 -1.17577 D10 3.05488 0.00243 0.00000 0.00470 0.00569 3.06057 D11 -1.16032 0.00411 0.00000 0.02650 0.02473 -1.13560 D12 0.92621 -0.00599 0.00000 -0.02806 -0.02497 0.90124 D13 -1.09605 0.00543 0.00000 0.01959 0.01961 -1.07644 D14 0.97194 0.00711 0.00000 0.04139 0.03864 1.01058 D15 3.05848 -0.00298 0.00000 -0.01317 -0.01106 3.04741 D16 -3.08835 0.00661 0.00000 0.04710 0.04839 -3.03997 D17 -0.02977 0.00651 0.00000 0.02858 0.03006 0.00029 D18 0.82207 -0.01454 0.00000 -0.09669 -0.09873 0.72334 D19 -2.40253 -0.01464 0.00000 -0.11521 -0.11706 -2.51958 D20 -1.08099 -0.00205 0.00000 0.00899 0.00934 -1.07165 D21 1.97759 -0.00215 0.00000 -0.00953 -0.00899 1.96861 D22 -1.14265 0.00753 0.00000 0.03185 0.02877 -1.11388 D23 0.95890 -0.00431 0.00000 -0.02931 -0.02791 0.93100 D24 3.01703 -0.00156 0.00000 -0.00487 -0.00586 3.01117 D25 0.94212 0.00063 0.00000 -0.00725 -0.00930 0.93282 D26 3.04368 -0.01121 0.00000 -0.06841 -0.06597 2.97770 D27 -1.18138 -0.00846 0.00000 -0.04396 -0.04393 -1.22531 D28 3.01045 0.00368 0.00000 0.01140 0.00945 3.01989 D29 -1.17118 -0.00817 0.00000 -0.04976 -0.04723 -1.21841 D30 0.88695 -0.00541 0.00000 -0.02532 -0.02519 0.86176 D31 -0.05761 0.00045 0.00000 0.00805 0.00811 -0.04950 D32 -3.12014 0.00077 0.00000 0.02660 0.02665 -3.09348 D33 3.00867 -0.00009 0.00000 -0.01195 -0.01180 2.99688 D34 -0.05385 0.00023 0.00000 0.00661 0.00675 -0.04710 D35 0.10498 0.00092 0.00000 0.00631 0.00636 0.11134 D36 -1.83442 0.01064 0.00000 0.07131 0.07230 -1.76212 D37 2.06629 -0.00692 0.00000 -0.06291 -0.06368 2.00261 D38 -1.91452 0.00845 0.00000 0.06915 0.07054 -1.84398 D39 2.42926 0.01817 0.00000 0.13415 0.13648 2.56575 D40 0.04678 0.00061 0.00000 -0.00007 0.00050 0.04729 D41 2.05484 -0.01135 0.00000 -0.07299 -0.07463 1.98021 D42 0.11544 -0.00163 0.00000 -0.00799 -0.00869 0.10675 D43 -2.26704 -0.01919 0.00000 -0.14221 -0.14467 -2.41171 Item Value Threshold Converged? Maximum Force 0.022406 0.000450 NO RMS Force 0.008793 0.000300 NO Maximum Displacement 0.185889 0.001800 NO RMS Displacement 0.063804 0.001200 NO Predicted change in Energy=-2.768044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088229 2.369366 2.423035 2 1 0 -0.275311 2.152164 3.121429 3 1 0 -1.407212 3.412118 2.364868 4 6 0 -0.144241 -0.234947 2.259340 5 1 0 0.223449 -1.258324 2.119607 6 1 0 0.400550 0.339765 3.017227 7 6 0 -1.978833 1.348729 2.178537 8 1 0 -3.029689 1.547156 1.934965 9 6 0 -1.498956 0.004952 2.124244 10 1 0 -2.210609 -0.793847 1.883310 11 6 0 0.615523 0.884681 0.492567 12 1 0 1.691678 0.800849 0.677110 13 1 0 0.214602 0.204649 -0.269703 14 6 0 0.066350 2.141965 0.490425 15 1 0 -0.776095 2.286590 -0.197794 16 1 0 0.714058 3.012686 0.625479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093511 0.000000 3 H 1.092001 1.855012 0.000000 4 C 2.774952 2.541393 3.861000 0.000000 5 H 3.869457 3.589406 4.953003 1.096367 0.000000 6 H 2.586273 1.937120 3.623939 1.096123 1.841460 7 C 1.376464 2.106310 2.149197 2.424930 3.413244 8 H 2.164142 3.059466 2.509050 3.406893 4.299734 9 C 2.418351 2.664996 3.416884 1.382409 2.136016 10 H 3.399553 3.735948 4.309001 2.173395 2.489220 11 C 2.972165 3.051396 3.739640 2.225375 2.719090 12 H 3.638183 3.416108 4.389804 2.635701 2.911475 13 H 3.692452 3.941143 4.456356 2.591924 2.801637 14 C 2.262685 2.653115 2.701521 2.970374 3.773708 15 H 2.640648 3.359479 2.869209 3.576995 4.351534 16 H 2.625511 2.819418 2.772149 3.735412 4.551334 6 7 8 9 10 6 H 0.000000 7 C 2.717144 0.000000 8 H 3.794157 1.096814 0.000000 9 C 2.125474 1.427923 2.181138 0.000000 10 H 3.064148 2.175204 2.480696 1.096623 0.000000 11 C 2.591728 3.128660 3.975796 2.811994 3.569124 12 H 2.712150 4.003386 4.942720 3.592741 4.384726 13 H 3.294957 3.480510 4.145879 2.950786 3.393245 14 C 3.121593 2.767981 3.467846 3.112293 3.967829 15 H 3.938398 2.823670 3.189688 3.334705 3.984711 16 H 3.600452 3.525962 4.228260 4.023704 4.962411 11 12 13 14 15 11 C 0.000000 12 H 1.095077 0.000000 13 H 1.097377 1.853015 0.000000 14 C 1.371990 2.115451 2.086376 0.000000 15 H 2.092498 3.010446 2.306757 1.097395 0.000000 16 H 2.134428 2.418807 2.989294 1.093582 1.850825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480265 1.372759 0.572675 2 1 0 -0.408299 0.911587 1.561567 3 1 0 -0.375276 2.459191 0.539364 4 6 0 -0.439518 -1.401151 0.508501 5 1 0 -0.377566 -2.492454 0.423410 6 1 0 -0.372651 -1.025036 1.535902 7 6 0 -1.249079 0.713448 -0.359466 8 1 0 -1.787397 1.253321 -1.147978 9 6 0 -1.252510 -0.714399 -0.373809 10 1 0 -1.832932 -1.226956 -1.150325 11 6 0 1.551232 -0.668002 -0.163586 12 1 0 2.177879 -1.110913 0.617655 13 1 0 1.560061 -1.192575 -1.127423 14 6 0 1.516781 0.700710 -0.251887 15 1 0 1.396645 1.104252 -1.265296 16 1 0 2.139691 1.299384 0.418556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3806370 3.5378764 2.3759639 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8290344693 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) = 0.130124921628 A.U. after 13 cycles Convg = 0.3426D-08 -V/T = 1.0061 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 -0.018543507 -0.005519681 0.001794600 2 1 0.013420291 0.005690290 -0.007085419 3 1 0.001531116 0.003813190 -0.003553208 4 6 -0.021519697 -0.011897775 0.008525675 5 1 0.004336441 0.000156396 -0.005874933 6 1 0.011268140 0.006471084 -0.009352446 7 6 0.011490297 -0.012681454 0.001537841 8 1 -0.000288593 0.000184489 -0.004026439 9 6 0.004337521 0.018997038 0.000969346 10 1 0.000878394 -0.000649616 -0.005433977 11 6 0.004599524 0.011632460 -0.012060551 12 1 0.000288866 -0.009055756 0.011979584 13 1 -0.003362931 -0.013741952 0.009524410 14 6 0.005969951 -0.005047172 -0.008728976 15 1 -0.009670719 0.006571531 0.008420666 16 1 -0.004735094 0.005076929 0.013363827 ------------------------------------------------------------------- Cartesian Forces: Max 0.021519697 RMS 0.008862085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013845861 RMS 0.005319405 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 --- -0.10461 0.00069 0.00173 0.00629 0.01025 Eigenvalues --- 0.01257 0.01679 0.01875 0.02266 0.02625 Eigenvalues --- 0.02806 0.03592 0.03695 0.03828 0.04261 Eigenvalues --- 0.04485 0.04635 0.05150 0.05537 0.06051 Eigenvalues --- 0.06997 0.07263 0.08349 0.09322 0.09925 Eigenvalues --- 0.10501 0.17053 0.20145 0.25025 0.32193 Eigenvalues --- 0.38433 0.38516 0.39121 0.39638 0.40610 Eigenvalues --- 0.41265 0.41928 0.42446 0.44504 0.47866 Eigenvalues --- 0.49592 0.76341 Eigenvectors required to have negative eigenvalues: R8 R4 R10 R7 D39 1 0.65531 0.58664 0.17083 -0.13386 0.13077 R3 D1 D19 D18 R14 1 -0.12689 0.11528 -0.11343 -0.10640 -0.10226 RFO step: Lambda0=2.457021433D-05 Lambda=-2.71561072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.06483473 RMS(Int)= 0.00290061 Iteration 2 RMS(Cart)= 0.00223577 RMS(Int)= 0.00176416 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00176416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00176416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06644 0.00432 0.00000 0.00829 0.00829 2.07472 R2 2.06358 0.00338 0.00000 0.00695 0.00695 2.07053 R3 2.60114 -0.00262 0.00000 -0.00537 -0.00512 2.59602 R4 4.27586 -0.01215 0.00000 -0.11394 -0.11399 4.16187 R5 2.07183 0.00206 0.00000 0.00185 0.00185 2.07369 R6 2.07137 0.00253 0.00000 0.00444 0.00444 2.07581 R7 2.61237 -0.00672 0.00000 -0.02362 -0.02369 2.58869 R8 4.20535 -0.01085 0.00000 -0.07370 -0.07378 4.13157 R9 2.07268 0.00120 0.00000 0.00549 0.00549 2.07817 R10 2.69838 -0.01061 0.00000 -0.02896 -0.02878 2.66960 R11 2.07232 0.00110 0.00000 0.00597 0.00597 2.07829 R12 2.06940 0.00300 0.00000 0.00209 0.00209 2.07149 R13 2.07374 0.00313 0.00000 0.00289 0.00289 2.07663 R14 2.59269 0.00919 0.00000 -0.00127 -0.00143 2.59126 R15 2.07378 0.00301 0.00000 0.00354 0.00354 2.07731 R16 2.06657 0.00289 0.00000 0.00302 0.00302 2.06959 A1 2.02733 -0.00182 0.00000 -0.01014 -0.01363 2.01370 A2 2.03439 0.00476 0.00000 0.04750 0.04564 2.08003 A3 1.71753 -0.00692 0.00000 -0.11326 -0.11259 1.60494 A4 2.10550 0.00323 0.00000 0.01492 0.01392 2.11943 A5 1.77167 -0.00116 0.00000 -0.00194 -0.00179 1.76988 A6 1.67490 -0.00414 0.00000 0.00962 0.00977 1.68467 A7 1.99418 -0.00031 0.00000 0.00712 0.00117 1.99535 A8 2.06938 0.00463 0.00000 0.03070 0.02905 2.09843 A9 1.82755 -0.00398 0.00000 -0.03102 -0.03055 1.79700 A10 2.05290 0.00446 0.00000 0.04576 0.04227 2.09517 A11 1.68651 -0.00741 0.00000 -0.10945 -0.10877 1.57774 A12 1.74129 -0.00343 0.00000 -0.00196 -0.00152 1.73978 A13 2.12376 -0.00188 0.00000 -0.01653 -0.01639 2.10737 A14 2.07957 0.00400 0.00000 0.02162 0.02115 2.10072 A15 2.07578 -0.00218 0.00000 -0.00703 -0.00692 2.06886 A16 2.08166 0.00500 0.00000 0.02284 0.02205 2.10371 A17 2.13059 -0.00367 0.00000 -0.02174 -0.02144 2.10915 A18 2.06662 -0.00135 0.00000 -0.00297 -0.00269 2.06393 A19 1.73473 -0.00749 0.00000 -0.08233 -0.08127 1.65347 A20 1.68602 -0.00877 0.00000 -0.08703 -0.08584 1.60018 A21 1.90248 -0.00087 0.00000 0.00787 0.00800 1.91048 A22 2.01380 -0.00204 0.00000 0.00470 -0.00418 2.00961 A23 2.05305 0.00765 0.00000 0.05074 0.04841 2.10146 A24 2.00485 0.00519 0.00000 0.04831 0.04549 2.05035 A25 1.87026 0.00161 0.00000 0.02161 0.02136 1.89162 A26 1.70186 -0.00740 0.00000 -0.07025 -0.06978 1.63207 A27 1.68778 -0.00842 0.00000 -0.08798 -0.08700 1.60079 A28 2.01422 0.00312 0.00000 0.03299 0.03155 2.04577 A29 2.08561 0.00656 0.00000 0.04018 0.03872 2.12433 A30 2.01219 -0.00153 0.00000 0.00661 -0.00047 2.01172 D1 2.60754 0.00939 0.00000 0.10112 0.10192 2.70946 D2 -0.63198 0.00864 0.00000 0.07757 0.07833 -0.55365 D3 -0.01624 -0.00281 0.00000 -0.00408 -0.00444 -0.02069 D4 3.02742 -0.00357 0.00000 -0.02763 -0.02803 2.99939 D5 -1.88654 0.00034 0.00000 -0.01239 -0.01300 -1.89954 D6 1.15713 -0.00042 0.00000 -0.03594 -0.03659 1.12054 D7 0.98356 0.00604 0.00000 0.06927 0.06905 1.05261 D8 3.07058 0.00681 0.00000 0.08230 0.08012 -3.13249 D9 -1.17577 0.00203 0.00000 0.05701 0.05814 -1.11764 D10 3.06057 0.00161 0.00000 0.02233 0.02328 3.08385 D11 -1.13560 0.00238 0.00000 0.03536 0.03435 -1.10125 D12 0.90124 -0.00240 0.00000 0.01007 0.01237 0.91361 D13 -1.07644 0.00342 0.00000 0.04052 0.04056 -1.03588 D14 1.01058 0.00420 0.00000 0.05355 0.05163 1.06221 D15 3.04741 -0.00058 0.00000 0.02826 0.02965 3.07706 D16 -3.03997 0.00439 0.00000 0.04932 0.05008 -2.98988 D17 0.00029 0.00399 0.00000 0.02730 0.02808 0.02837 D18 0.72334 -0.01009 0.00000 -0.09212 -0.09339 0.62996 D19 -2.51958 -0.01048 0.00000 -0.11414 -0.11539 -2.63497 D20 -1.07165 -0.00079 0.00000 0.02317 0.02379 -1.04786 D21 1.96861 -0.00118 0.00000 0.00115 0.00178 1.97039 D22 -1.11388 0.00345 0.00000 0.01634 0.01347 -1.10042 D23 0.93100 -0.00242 0.00000 -0.01785 -0.01729 0.91370 D24 3.01117 -0.00099 0.00000 -0.00180 -0.00314 3.00803 D25 0.93282 -0.00057 0.00000 -0.02320 -0.02426 0.90856 D26 2.97770 -0.00645 0.00000 -0.05738 -0.05502 2.92268 D27 -1.22531 -0.00501 0.00000 -0.04133 -0.04087 -1.26618 D28 3.01989 0.00132 0.00000 -0.00491 -0.00640 3.01350 D29 -1.21841 -0.00455 0.00000 -0.03910 -0.03715 -1.25557 D30 0.86176 -0.00311 0.00000 -0.02305 -0.02300 0.83876 D31 -0.04950 0.00063 0.00000 0.01455 0.01453 -0.03498 D32 -3.09348 0.00116 0.00000 0.03693 0.03712 -3.05637 D33 2.99688 -0.00011 0.00000 -0.00894 -0.00914 2.98774 D34 -0.04710 0.00042 0.00000 0.01344 0.01345 -0.03365 D35 0.11134 0.00078 0.00000 -0.00302 -0.00319 0.10815 D36 -1.76212 0.00725 0.00000 0.05312 0.05355 -1.70857 D37 2.00261 -0.00532 0.00000 -0.07801 -0.07871 1.92390 D38 -1.84398 0.00644 0.00000 0.06644 0.06729 -1.77669 D39 2.56575 0.01291 0.00000 0.12259 0.12403 2.68978 D40 0.04729 0.00034 0.00000 -0.00855 -0.00823 0.03906 D41 1.98021 -0.00774 0.00000 -0.07952 -0.08058 1.89963 D42 0.10675 -0.00127 0.00000 -0.02338 -0.02384 0.08291 D43 -2.41171 -0.01385 0.00000 -0.15451 -0.15610 -2.56781 Item Value Threshold Converged? Maximum Force 0.013846 0.000450 NO RMS Force 0.005319 0.000300 NO Maximum Displacement 0.227600 0.001800 NO RMS Displacement 0.065210 0.001200 NO Predicted change in Energy=-1.603646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095927 2.385329 2.387383 2 1 0 -0.205100 2.219223 3.007233 3 1 0 -1.421509 3.428107 2.303024 4 6 0 -0.149110 -0.248985 2.236643 5 1 0 0.233163 -1.260928 2.052228 6 1 0 0.471279 0.352431 2.914919 7 6 0 -1.965072 1.343685 2.171139 8 1 0 -3.020040 1.533553 1.925420 9 6 0 -1.487866 0.015169 2.116175 10 1 0 -2.199435 -0.783467 1.860490 11 6 0 0.604094 0.879690 0.522342 12 1 0 1.660749 0.731815 0.773797 13 1 0 0.185525 0.149075 -0.183769 14 6 0 0.058776 2.137814 0.528402 15 1 0 -0.814412 2.310354 -0.116702 16 1 0 0.661921 3.025688 0.745920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097897 0.000000 3 H 1.095676 1.853905 0.000000 4 C 2.803354 2.586309 3.891582 0.000000 5 H 3.895382 3.635321 4.978744 1.097347 0.000000 6 H 2.620516 1.987693 3.662902 1.098472 1.844956 7 C 1.373753 2.136146 2.158164 2.416321 3.410335 8 H 2.154331 3.092628 2.507433 3.393603 4.290517 9 C 2.417608 2.701356 3.418693 1.369875 2.143467 10 H 3.396559 3.782662 4.305619 2.151975 2.486416 11 C 2.938604 2.936635 3.710569 2.186333 2.657139 12 H 3.596808 3.268335 4.371366 2.525367 2.764673 13 H 3.640573 3.823688 4.418002 2.475646 2.643872 14 C 2.202365 2.494165 2.646768 2.942467 3.728794 15 H 2.520975 3.184107 2.733682 3.539926 4.307636 16 H 2.488873 2.552577 2.631957 3.688294 4.501706 6 7 8 9 10 6 H 0.000000 7 C 2.733423 0.000000 8 H 3.816211 1.099720 0.000000 9 C 2.142425 1.412693 2.165511 0.000000 10 H 3.087847 2.162453 2.458900 1.099784 0.000000 11 C 2.453583 3.087789 3.940877 2.768392 3.523706 12 H 2.478543 3.933641 4.886595 3.497047 4.286957 13 H 3.118473 3.405547 4.079351 2.847439 3.276684 14 C 3.008856 2.724920 3.434516 3.068997 3.925284 15 H 3.831082 2.737277 3.104590 3.272179 3.924194 16 H 3.447783 3.429501 4.144216 3.944922 4.892779 11 12 13 14 15 11 C 0.000000 12 H 1.096183 0.000000 13 H 1.098904 1.852783 0.000000 14 C 1.371234 2.145547 2.116208 0.000000 15 H 2.113607 3.067767 2.382330 1.099267 0.000000 16 H 2.158388 2.502057 3.060421 1.095179 1.853478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437893 1.391760 0.554954 2 1 0 -0.218893 0.950404 1.536086 3 1 0 -0.318932 2.479144 0.492099 4 6 0 -0.422887 -1.411038 0.501211 5 1 0 -0.325419 -2.498591 0.392128 6 1 0 -0.213261 -1.037142 1.512596 7 6 0 -1.243139 0.707226 -0.322651 8 1 0 -1.806159 1.240780 -1.102212 9 6 0 -1.248785 -0.705414 -0.333381 10 1 0 -1.843638 -1.217834 -1.103511 11 6 0 1.515696 -0.673220 -0.189855 12 1 0 2.088670 -1.167769 0.603076 13 1 0 1.432884 -1.238944 -1.128305 14 6 0 1.481263 0.695184 -0.270898 15 1 0 1.292621 1.135590 -1.260264 16 1 0 2.046594 1.327374 0.422033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793884 3.7022672 2.4198370 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 141.6257225269 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) = 0.114736926483 A.U. after 13 cycles Convg = 0.3560D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009870588 -0.002456460 0.004732514 2 1 0.005655203 0.003360616 -0.004591053 3 1 -0.000132847 0.000782680 -0.001781985 4 6 -0.003124991 -0.009387638 0.009838383 5 1 0.001381232 -0.000147758 -0.002883480 6 1 0.005440846 0.003071158 -0.005354808 7 6 0.002575018 0.001111152 0.002933779 8 1 -0.000020199 0.000097148 -0.002254265 9 6 -0.002953769 0.003868287 0.000123148 10 1 0.000213409 -0.000100932 -0.003609999 11 6 0.003830955 0.008922398 -0.011913654 12 1 -0.000535039 -0.003315348 0.006981137 13 1 -0.001752592 -0.006459320 0.005336372 14 6 0.005199212 -0.004183853 -0.009643043 15 1 -0.004336124 0.003758465 0.004548826 16 1 -0.001569726 0.001079405 0.007538129 ------------------------------------------------------------------- Cartesian Forces: Max 0.011913654 RMS 0.004886453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006979218 RMS 0.002336999 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 --- -0.10390 0.00044 0.00227 0.00606 0.01005 Eigenvalues --- 0.01265 0.01676 0.01885 0.02236 0.02639 Eigenvalues --- 0.02736 0.03420 0.03645 0.03710 0.04321 Eigenvalues --- 0.04412 0.04642 0.05085 0.05506 0.06061 Eigenvalues --- 0.06948 0.07286 0.08338 0.09301 0.09729 Eigenvalues --- 0.10005 0.16993 0.19991 0.25005 0.32239 Eigenvalues --- 0.38434 0.38516 0.39114 0.39569 0.40620 Eigenvalues --- 0.41269 0.41920 0.42430 0.44518 0.47661 Eigenvalues --- 0.49544 0.76242 Eigenvectors required to have negative eigenvalues: R8 R4 R10 D39 R7 1 0.64146 0.56241 0.16806 0.15376 -0.13622 D19 D1 D43 R3 D18 1 -0.13484 0.13380 -0.12778 -0.12525 -0.12414 RFO step: Lambda0=4.880430271D-04 Lambda=-7.13892384D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05939839 RMS(Int)= 0.00177703 Iteration 2 RMS(Cart)= 0.00159705 RMS(Int)= 0.00075731 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00075731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07472 0.00149 0.00000 0.00443 0.00443 2.07916 R2 2.07053 0.00092 0.00000 0.00352 0.00352 2.07405 R3 2.59602 -0.00169 0.00000 0.00465 0.00463 2.60064 R4 4.16187 -0.00080 0.00000 -0.08501 -0.08496 4.07691 R5 2.07369 0.00110 0.00000 0.00060 0.00060 2.07428 R6 2.07581 0.00145 0.00000 0.00325 0.00325 2.07906 R7 2.58869 0.00436 0.00000 0.04476 0.04447 2.63316 R8 4.13157 -0.00021 0.00000 -0.14441 -0.14426 3.98731 R9 2.07817 0.00054 0.00000 0.00314 0.00314 2.08131 R10 2.66960 0.00155 0.00000 -0.02592 -0.02622 2.64338 R11 2.07829 0.00077 0.00000 0.00252 0.00252 2.08081 R12 2.07149 0.00153 0.00000 0.00324 0.00324 2.07472 R13 2.07663 0.00153 0.00000 0.00153 0.00153 2.07816 R14 2.59126 0.00275 0.00000 0.01127 0.01158 2.60284 R15 2.07731 0.00136 0.00000 0.00095 0.00095 2.07826 R16 2.06959 0.00151 0.00000 0.00444 0.00444 2.07403 A1 2.01370 -0.00082 0.00000 -0.01097 -0.01204 2.00166 A2 2.08003 0.00224 0.00000 0.03729 0.03779 2.11781 A3 1.60494 -0.00401 0.00000 -0.10285 -0.10260 1.50233 A4 2.11943 0.00059 0.00000 -0.00634 -0.00717 2.11226 A5 1.76988 -0.00024 0.00000 0.01073 0.01140 1.78127 A6 1.68467 -0.00085 0.00000 0.03832 0.03756 1.72224 A7 1.99535 -0.00041 0.00000 0.02077 0.01968 2.01503 A8 2.09843 0.00193 0.00000 -0.00534 -0.00551 2.09292 A9 1.79700 -0.00124 0.00000 -0.01026 -0.00973 1.78727 A10 2.09517 0.00160 0.00000 0.01090 0.01054 2.10571 A11 1.57774 -0.00365 0.00000 -0.06303 -0.06313 1.51461 A12 1.73978 -0.00205 0.00000 0.01413 0.01374 1.75352 A13 2.10737 -0.00073 0.00000 -0.01453 -0.01438 2.09299 A14 2.10072 0.00142 0.00000 0.01149 0.01093 2.11165 A15 2.06886 -0.00079 0.00000 0.00033 0.00041 2.06927 A16 2.10371 0.00139 0.00000 0.00905 0.00820 2.11191 A17 2.10915 -0.00098 0.00000 -0.02010 -0.01979 2.08936 A18 2.06393 -0.00047 0.00000 0.00828 0.00850 2.07243 A19 1.65347 -0.00414 0.00000 -0.08308 -0.08272 1.57075 A20 1.60018 -0.00398 0.00000 -0.05466 -0.05429 1.54589 A21 1.91048 0.00030 0.00000 0.02942 0.02921 1.93968 A22 2.00961 -0.00114 0.00000 0.00137 -0.00343 2.00619 A23 2.10146 0.00273 0.00000 0.01605 0.01527 2.11672 A24 2.05035 0.00216 0.00000 0.03587 0.03520 2.08554 A25 1.89162 0.00145 0.00000 0.00126 0.00093 1.89256 A26 1.63207 -0.00421 0.00000 -0.03433 -0.03408 1.59799 A27 1.60079 -0.00377 0.00000 -0.04544 -0.04510 1.55569 A28 2.04577 0.00211 0.00000 0.02724 0.02682 2.07259 A29 2.12433 0.00168 0.00000 0.00055 -0.00050 2.12383 A30 2.01172 -0.00094 0.00000 0.00864 0.00678 2.01850 D1 2.70946 0.00465 0.00000 0.05726 0.05757 2.76703 D2 -0.55365 0.00362 0.00000 0.03104 0.03107 -0.52258 D3 -0.02069 -0.00079 0.00000 0.00354 0.00326 -0.01743 D4 2.99939 -0.00181 0.00000 -0.02267 -0.02324 2.97615 D5 -1.89954 -0.00009 0.00000 -0.03346 -0.03391 -1.93344 D6 1.12054 -0.00112 0.00000 -0.05967 -0.06041 1.06013 D7 1.05261 0.00243 0.00000 0.08865 0.08814 1.14075 D8 -3.13249 0.00334 0.00000 0.10415 0.10334 -3.02915 D9 -1.11764 0.00183 0.00000 0.10694 0.10676 -1.01088 D10 3.08385 0.00058 0.00000 0.05393 0.05392 3.13776 D11 -1.10125 0.00149 0.00000 0.06943 0.06912 -1.03213 D12 0.91361 -0.00002 0.00000 0.07223 0.07254 0.98614 D13 -1.03588 0.00086 0.00000 0.06245 0.06257 -0.97332 D14 1.06221 0.00177 0.00000 0.07795 0.07777 1.13997 D15 3.07706 0.00025 0.00000 0.08074 0.08119 -3.12494 D16 -2.98988 0.00236 0.00000 0.02610 0.02646 -2.96342 D17 0.02837 0.00163 0.00000 0.00017 0.00039 0.02877 D18 0.62996 -0.00496 0.00000 -0.04216 -0.04218 0.58778 D19 -2.63497 -0.00569 0.00000 -0.06809 -0.06825 -2.70322 D20 -1.04786 0.00020 0.00000 0.02110 0.02171 -1.02615 D21 1.97039 -0.00053 0.00000 -0.00483 -0.00436 1.96603 D22 -1.10042 0.00054 0.00000 -0.01685 -0.01835 -1.11877 D23 0.91370 -0.00133 0.00000 -0.02722 -0.02614 0.88756 D24 3.00803 -0.00060 0.00000 -0.00447 -0.00474 3.00329 D25 0.90856 -0.00097 0.00000 -0.01281 -0.01385 0.89471 D26 2.92268 -0.00283 0.00000 -0.02318 -0.02164 2.90104 D27 -1.26618 -0.00210 0.00000 -0.00043 -0.00024 -1.26642 D28 3.01350 -0.00030 0.00000 -0.01289 -0.01417 2.99932 D29 -1.25557 -0.00216 0.00000 -0.02327 -0.02196 -1.27753 D30 0.83876 -0.00143 0.00000 -0.00051 -0.00056 0.83819 D31 -0.03498 0.00060 0.00000 0.02026 0.02027 -0.01471 D32 -3.05637 0.00135 0.00000 0.04752 0.04805 -3.00832 D33 2.98774 -0.00040 0.00000 -0.00643 -0.00691 2.98083 D34 -0.03365 0.00034 0.00000 0.02083 0.02087 -0.01278 D35 0.10815 -0.00039 0.00000 -0.03581 -0.03632 0.07183 D36 -1.70857 0.00286 0.00000 -0.00757 -0.00768 -1.71625 D37 1.92390 -0.00332 0.00000 -0.09263 -0.09311 1.83079 D38 -1.77669 0.00320 0.00000 0.04069 0.04072 -1.73597 D39 2.68978 0.00644 0.00000 0.06893 0.06935 2.75913 D40 0.03906 0.00026 0.00000 -0.01613 -0.01607 0.02299 D41 1.89963 -0.00404 0.00000 -0.06757 -0.06789 1.83174 D42 0.08291 -0.00080 0.00000 -0.03932 -0.03926 0.04366 D43 -2.56781 -0.00698 0.00000 -0.12438 -0.12468 -2.69249 Item Value Threshold Converged? Maximum Force 0.006979 0.000450 NO RMS Force 0.002337 0.000300 NO Maximum Displacement 0.211050 0.001800 NO RMS Displacement 0.059461 0.001200 NO Predicted change in Energy=-3.982723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111078 2.395115 2.347704 2 1 0 -0.163358 2.284556 2.895550 3 1 0 -1.463860 3.429435 2.246127 4 6 0 -0.125395 -0.248348 2.198292 5 1 0 0.247591 -1.256943 1.978106 6 1 0 0.532484 0.372892 2.824136 7 6 0 -1.970656 1.333109 2.182787 8 1 0 -3.033896 1.516200 1.961330 9 6 0 -1.490062 0.021107 2.116647 10 1 0 -2.191433 -0.787271 1.857674 11 6 0 0.584615 0.866492 0.553579 12 1 0 1.618386 0.670605 0.867139 13 1 0 0.150447 0.107408 -0.113249 14 6 0 0.065756 2.142386 0.557287 15 1 0 -0.802738 2.362111 -0.080622 16 1 0 0.670233 3.009698 0.852156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100242 0.000000 3 H 1.097539 1.850353 0.000000 4 C 2.825207 2.627397 3.914060 0.000000 5 H 3.914091 3.681412 4.996302 1.097663 0.000000 6 H 2.649088 2.035622 3.696206 1.100193 1.858303 7 C 1.376201 2.163241 2.157646 2.430275 3.416267 8 H 2.149187 3.114985 2.491303 3.410155 4.296366 9 C 2.415146 2.736793 3.410887 1.393409 2.161492 10 H 3.396304 3.824448 4.296611 2.162169 2.486752 11 C 2.903609 2.838168 3.691834 2.109991 2.579116 12 H 3.551898 3.145457 4.360389 2.378490 2.613190 13 H 3.589058 3.727106 4.382751 2.354968 2.498932 14 C 2.157406 2.353758 2.616945 2.906035 3.688797 15 H 2.448046 3.045066 2.643865 3.530827 4.294078 16 H 2.405710 2.322964 2.583348 3.613858 4.432901 6 7 8 9 10 6 H 0.000000 7 C 2.756638 0.000000 8 H 3.843260 1.101383 0.000000 9 C 2.171402 1.398818 2.154727 0.000000 10 H 3.114442 2.156491 2.454886 1.101119 0.000000 11 C 2.324174 3.066179 3.936686 2.731692 3.484543 12 H 2.257798 3.879570 4.853453 3.412560 4.197771 13 H 2.973998 3.357559 4.053222 2.769685 3.188949 14 C 2.913339 2.728397 3.459954 3.058103 3.920306 15 H 3.765293 2.746980 3.140573 3.283398 3.950200 16 H 3.295515 3.399385 4.145042 3.898395 4.859751 11 12 13 14 15 11 C 0.000000 12 H 1.097895 0.000000 13 H 1.099714 1.852888 0.000000 14 C 1.377364 2.161667 2.144277 0.000000 15 H 2.136313 3.101820 2.448124 1.099768 0.000000 16 H 2.165597 2.524000 3.102494 1.097529 1.859863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472112 1.383582 0.530401 2 1 0 -0.103592 0.988975 1.489051 3 1 0 -0.419568 2.475580 0.433604 4 6 0 -0.298689 -1.436099 0.496998 5 1 0 -0.137690 -2.512088 0.351423 6 1 0 -0.012940 -1.044623 1.484682 7 6 0 -1.297458 0.638536 -0.280550 8 1 0 -1.930163 1.140089 -1.029665 9 6 0 -1.222733 -0.758204 -0.295586 10 1 0 -1.807393 -1.311665 -1.046796 11 6 0 1.503751 -0.606917 -0.221146 12 1 0 2.055896 -1.110891 0.582919 13 1 0 1.378220 -1.198967 -1.139345 14 6 0 1.427915 0.766899 -0.284462 15 1 0 1.201008 1.240185 -1.250901 16 1 0 1.932180 1.406626 0.451090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3913821 3.8184957 2.4410177 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 142.1329618833 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) = 0.112306570132 A.U. after 14 cycles Convg = 0.7934D-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 -0.000240814 0.001516327 0.000942543 2 1 -0.000161275 0.000816705 0.001203387 3 1 -0.000752801 -0.000070837 -0.000542089 4 6 -0.018959444 0.001922899 0.004377229 5 1 0.000176130 0.000064324 -0.000162230 6 1 0.000468405 -0.001159583 0.001186617 7 6 -0.000172534 0.001830580 0.001703911 8 1 -0.000138525 -0.000089184 -0.000560662 9 6 0.016203536 -0.006378414 0.001602300 10 1 0.000566714 0.000366724 -0.001228982 11 6 0.000839398 0.001135225 -0.005917016 12 1 0.001664061 0.001261929 0.000185355 13 1 0.000169576 -0.000543109 -0.001337692 14 6 0.000199120 -0.002395597 -0.003472099 15 1 -0.000503848 0.001904764 0.000982698 16 1 0.000642298 -0.000182756 0.001036729 ------------------------------------------------------------------- Cartesian Forces: Max 0.018959444 RMS 0.004014862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015316865 RMS 0.001998178 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 --- -0.09824 -0.00321 0.00215 0.00641 0.01023 Eigenvalues --- 0.01303 0.01672 0.01847 0.02222 0.02600 Eigenvalues --- 0.02697 0.03441 0.03581 0.03668 0.04256 Eigenvalues --- 0.04426 0.04722 0.05376 0.05493 0.06431 Eigenvalues --- 0.06924 0.07354 0.08552 0.09282 0.09503 Eigenvalues --- 0.09870 0.16975 0.19922 0.25875 0.32665 Eigenvalues --- 0.38433 0.38516 0.39106 0.39513 0.40640 Eigenvalues --- 0.41273 0.41919 0.42459 0.44534 0.47506 Eigenvalues --- 0.49510 0.76212 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 R10 1 0.60236 0.56072 0.17423 -0.16418 0.15935 D19 D1 D18 D2 R3 1 -0.15341 0.15245 -0.13665 0.12878 -0.12642 RFO step: Lambda0=5.378603004D-04 Lambda=-6.20230864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.05655885 RMS(Int)= 0.00181063 Iteration 2 RMS(Cart)= 0.00243536 RMS(Int)= 0.00069213 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00069213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07916 0.00038 0.00000 0.00159 0.00159 2.08075 R2 2.07405 0.00023 0.00000 0.00250 0.00250 2.07654 R3 2.60064 -0.00009 0.00000 0.01100 0.01125 2.61190 R4 4.07691 0.00196 0.00000 -0.19666 -0.19688 3.88003 R5 2.07428 0.00003 0.00000 0.00133 0.00133 2.07562 R6 2.07906 0.00030 0.00000 0.00168 0.00168 2.08074 R7 2.63316 -0.01532 0.00000 -0.04581 -0.04607 2.58709 R8 3.98731 0.00706 0.00000 0.14000 0.14021 4.12752 R9 2.08131 0.00023 0.00000 0.00042 0.00042 2.08174 R10 2.64338 0.00338 0.00000 -0.00971 -0.00971 2.63367 R11 2.08081 -0.00034 0.00000 0.00105 0.00105 2.08186 R12 2.07472 0.00139 0.00000 0.00357 0.00357 2.07830 R13 2.07816 0.00112 0.00000 0.00088 0.00088 2.07904 R14 2.60284 0.00012 0.00000 0.00727 0.00726 2.61010 R15 2.07826 0.00021 0.00000 -0.00248 -0.00248 2.07578 R16 2.07403 0.00049 0.00000 0.00295 0.00295 2.07698 A1 2.00166 -0.00017 0.00000 -0.00377 -0.00389 1.99776 A2 2.11781 -0.00070 0.00000 0.01674 0.01634 2.13416 A3 1.50233 0.00210 0.00000 -0.00953 -0.00984 1.49250 A4 2.11226 0.00084 0.00000 -0.02608 -0.02633 2.08593 A5 1.78127 0.00009 0.00000 0.00480 0.00545 1.78672 A6 1.72224 -0.00206 0.00000 0.04392 0.04351 1.76575 A7 2.01503 -0.00048 0.00000 -0.00494 -0.00502 2.01001 A8 2.09292 -0.00019 0.00000 0.00038 0.00074 2.09367 A9 1.78727 -0.00101 0.00000 -0.00814 -0.00829 1.77898 A10 2.10571 0.00044 0.00000 0.01200 0.01154 2.11725 A11 1.51461 0.00158 0.00000 0.00507 0.00562 1.52023 A12 1.75352 0.00011 0.00000 -0.01433 -0.01482 1.73871 A13 2.09299 0.00004 0.00000 -0.00829 -0.00783 2.08516 A14 2.11165 0.00008 0.00000 0.00575 0.00478 2.11643 A15 2.06927 -0.00015 0.00000 0.00023 0.00060 2.06987 A16 2.11191 0.00149 0.00000 -0.00130 -0.00285 2.10906 A17 2.08936 -0.00096 0.00000 -0.00019 0.00040 2.08976 A18 2.07243 -0.00055 0.00000 -0.00149 -0.00078 2.07165 A19 1.57075 0.00215 0.00000 0.04576 0.04424 1.61499 A20 1.54589 0.00054 0.00000 0.06728 0.06726 1.61315 A21 1.93968 -0.00206 0.00000 -0.06548 -0.06602 1.87367 A22 2.00619 0.00035 0.00000 0.03641 0.03387 2.04006 A23 2.11672 -0.00104 0.00000 -0.03365 -0.03283 2.08389 A24 2.08554 0.00054 0.00000 -0.01610 -0.01534 2.07021 A25 1.89256 0.00085 0.00000 0.06588 0.06486 1.95742 A26 1.59799 -0.00055 0.00000 -0.04552 -0.04675 1.55124 A27 1.55569 -0.00106 0.00000 -0.04849 -0.04775 1.50794 A28 2.07259 0.00054 0.00000 0.03773 0.03806 2.11065 A29 2.12383 0.00004 0.00000 -0.00952 -0.00840 2.11543 A30 2.01850 -0.00034 0.00000 -0.02080 -0.02252 1.99598 D1 2.76703 0.00004 0.00000 -0.02211 -0.02226 2.74477 D2 -0.52258 -0.00029 0.00000 -0.04044 -0.04047 -0.56305 D3 -0.01743 0.00015 0.00000 0.02264 0.02223 0.00481 D4 2.97615 -0.00018 0.00000 0.00430 0.00403 2.98017 D5 -1.93344 0.00115 0.00000 -0.00387 -0.00375 -1.93719 D6 1.06013 0.00083 0.00000 -0.02220 -0.02196 1.03817 D7 1.14075 0.00041 0.00000 0.08387 0.08413 1.22488 D8 -3.02915 0.00097 0.00000 0.12147 0.12056 -2.90859 D9 -1.01088 0.00061 0.00000 0.09972 0.10060 -0.91028 D10 3.13776 0.00067 0.00000 0.07817 0.07823 -3.06719 D11 -1.03213 0.00123 0.00000 0.11577 0.11466 -0.91747 D12 0.98614 0.00087 0.00000 0.09402 0.09470 1.08084 D13 -0.97332 0.00085 0.00000 0.06771 0.06818 -0.90513 D14 1.13997 0.00141 0.00000 0.10531 0.10461 1.24458 D15 -3.12494 0.00105 0.00000 0.08356 0.08465 -3.04029 D16 -2.96342 -0.00010 0.00000 0.01691 0.01677 -2.94665 D17 0.02877 -0.00031 0.00000 -0.00662 -0.00672 0.02205 D18 0.58778 0.00067 0.00000 -0.00287 -0.00317 0.58461 D19 -2.70322 0.00047 0.00000 -0.02639 -0.02665 -2.72988 D20 -1.02615 -0.00136 0.00000 -0.00277 -0.00315 -1.02930 D21 1.96603 -0.00156 0.00000 -0.02629 -0.02663 1.93940 D22 -1.11877 -0.00042 0.00000 0.01375 0.01258 -1.10619 D23 0.88756 -0.00014 0.00000 0.04813 0.04936 0.93693 D24 3.00329 0.00027 0.00000 0.04652 0.04595 3.04924 D25 0.89471 -0.00061 0.00000 0.00944 0.00828 0.90299 D26 2.90104 -0.00033 0.00000 0.04382 0.04506 2.94610 D27 -1.26642 0.00007 0.00000 0.04222 0.04166 -1.22477 D28 2.99932 0.00013 0.00000 0.02195 0.02034 3.01967 D29 -1.27753 0.00041 0.00000 0.05633 0.05713 -1.22040 D30 0.83819 0.00081 0.00000 0.05472 0.05372 0.89191 D31 -0.01471 0.00040 0.00000 0.03856 0.03828 0.02357 D32 -3.00832 0.00063 0.00000 0.06176 0.06142 -2.94689 D33 2.98083 0.00009 0.00000 0.01975 0.01952 3.00035 D34 -0.01278 0.00033 0.00000 0.04295 0.04267 0.02989 D35 0.07183 0.00112 0.00000 -0.05938 -0.05911 0.01272 D36 -1.71625 0.00100 0.00000 -0.06267 -0.06297 -1.77922 D37 1.83079 0.00039 0.00000 -0.07929 -0.07918 1.75162 D38 -1.73597 0.00039 0.00000 -0.05308 -0.05335 -1.78932 D39 2.75913 0.00027 0.00000 -0.05637 -0.05721 2.70192 D40 0.02299 -0.00033 0.00000 -0.07299 -0.07341 -0.05042 D41 1.83174 0.00073 0.00000 -0.02565 -0.02538 1.80636 D42 0.04366 0.00061 0.00000 -0.02895 -0.02924 0.01442 D43 -2.69249 0.00000 0.00000 -0.04557 -0.04544 -2.73793 Item Value Threshold Converged? Maximum Force 0.015317 0.000450 NO RMS Force 0.001998 0.000300 NO Maximum Displacement 0.238765 0.001800 NO RMS Displacement 0.056659 0.001200 NO Predicted change in Energy=-2.542053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091996 2.388923 2.281550 2 1 0 -0.143776 2.327061 2.837821 3 1 0 -1.476882 3.409785 2.150424 4 6 0 -0.144738 -0.259482 2.246271 5 1 0 0.231533 -1.270176 2.038106 6 1 0 0.518430 0.369848 2.859892 7 6 0 -1.957194 1.316236 2.176055 8 1 0 -3.021463 1.497838 1.957218 9 6 0 -1.484023 0.005702 2.145130 10 1 0 -2.182219 -0.802572 1.875127 11 6 0 0.580322 0.857605 0.515062 12 1 0 1.632855 0.682069 0.781318 13 1 0 0.121432 0.150656 -0.192070 14 6 0 0.062725 2.135145 0.602880 15 1 0 -0.797680 2.439020 -0.008646 16 1 0 0.669710 2.970894 0.978505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101084 0.000000 3 H 1.098859 1.849858 0.000000 4 C 2.812933 2.653326 3.904781 0.000000 5 H 3.898717 3.704122 4.983305 1.098369 0.000000 6 H 2.646624 2.066323 3.704840 1.101081 1.856696 7 C 1.382155 2.179033 2.148094 2.402668 3.391029 8 H 2.149899 3.121563 2.465482 3.383382 4.272052 9 C 2.419098 2.768536 3.404095 1.369028 2.140666 10 H 3.396969 3.857024 4.279864 2.141033 2.464024 11 C 2.874381 2.842329 3.663349 2.184189 2.639842 12 H 3.548079 3.176732 4.357218 2.488463 2.711915 13 H 3.549795 3.739962 4.320163 2.486879 2.646615 14 C 2.053221 2.252651 2.527843 2.911703 3.699268 15 H 2.309574 2.922756 2.462780 3.576717 4.359657 16 H 2.267207 2.129163 2.484729 3.564532 4.393339 6 7 8 9 10 6 H 0.000000 7 C 2.737152 0.000000 8 H 3.823353 1.101607 0.000000 9 C 2.157153 1.393680 2.150698 0.000000 10 H 3.104487 2.151868 2.450093 1.101674 0.000000 11 C 2.395823 3.067284 3.932248 2.764848 3.498228 12 H 2.379054 3.903321 4.869384 3.468773 4.237378 13 H 3.085470 3.359654 4.038828 2.839190 3.238634 14 C 2.901387 2.688041 3.428208 3.050491 3.910060 15 H 3.773876 2.716254 3.113786 3.321273 3.996682 16 H 3.213712 3.327558 4.092986 3.846029 4.814195 11 12 13 14 15 11 C 0.000000 12 H 1.099787 0.000000 13 H 1.100179 1.874643 0.000000 14 C 1.381205 2.146760 2.138595 0.000000 15 H 2.161951 3.101358 2.472857 1.098454 0.000000 16 H 2.165354 2.491033 3.102353 1.099091 1.846779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147140 1.428144 0.500774 2 1 0 0.153091 1.004215 1.471614 3 1 0 0.103494 2.490126 0.370895 4 6 0 -0.612962 -1.345943 0.507217 5 1 0 -0.666667 -2.433298 0.361650 6 1 0 -0.245345 -1.023210 1.493666 7 6 0 -1.141486 0.863317 -0.275499 8 1 0 -1.667486 1.483922 -1.018271 9 6 0 -1.361067 -0.512947 -0.280623 10 1 0 -2.030686 -0.938958 -1.044699 11 6 0 1.378537 -0.885265 -0.262450 12 1 0 1.871332 -1.489815 0.512923 13 1 0 1.172783 -1.380164 -1.223248 14 6 0 1.520100 0.488528 -0.242967 15 1 0 1.416591 1.079903 -1.162839 16 1 0 2.076997 0.992275 0.559594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4341797 3.8366167 2.4500987 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 142.3615985612 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) = 0.114377403858 A.U. after 15 cycles Convg = 0.3043D-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 -0.004616980 -0.000714553 0.006460033 2 1 -0.002408364 -0.000777090 0.006192576 3 1 -0.000412575 0.000888928 0.000257507 4 6 0.013107611 -0.004174121 -0.000517444 5 1 0.001267473 0.000239486 -0.000292028 6 1 0.000955197 -0.000477311 -0.001564053 7 6 -0.003646889 0.007380975 0.001991393 8 1 -0.000180395 0.000091285 -0.000342464 9 6 -0.006448837 -0.003158968 -0.002342043 10 1 -0.000894550 -0.000057597 -0.000186859 11 6 -0.002670187 0.004909765 -0.001424295 12 1 -0.002380669 -0.003116988 0.001966347 13 1 0.001480186 -0.002314993 0.003307139 14 6 0.000387429 0.001274708 -0.004089201 15 1 0.000385679 -0.000950024 -0.004936419 16 1 0.006075871 0.000956501 -0.004480190 ------------------------------------------------------------------- Cartesian Forces: Max 0.013107611 RMS 0.003555475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015061257 RMS 0.002942620 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 --- -0.09836 -0.01236 0.00499 0.00922 0.01260 Eigenvalues --- 0.01668 0.01805 0.02175 0.02449 0.02592 Eigenvalues --- 0.03120 0.03506 0.03643 0.04179 0.04405 Eigenvalues --- 0.04694 0.05355 0.05461 0.06188 0.06454 Eigenvalues --- 0.06935 0.07454 0.08542 0.09258 0.09634 Eigenvalues --- 0.09939 0.16961 0.19922 0.26367 0.33667 Eigenvalues --- 0.38433 0.38517 0.39121 0.39572 0.40698 Eigenvalues --- 0.41272 0.41997 0.42484 0.44593 0.48282 Eigenvalues --- 0.49687 0.76224 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 R10 1 0.60652 0.55306 0.17610 -0.16395 0.15839 D1 D19 D18 D2 R3 1 0.15529 -0.15166 -0.13507 0.13128 -0.12824 RFO step: Lambda0=1.662987850D-04 Lambda=-1.47361486D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.08019793 RMS(Int)= 0.00369118 Iteration 2 RMS(Cart)= 0.00422110 RMS(Int)= 0.00149734 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00149733 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08075 0.00110 0.00000 0.00441 0.00441 2.08516 R2 2.07654 0.00094 0.00000 0.00257 0.00257 2.07911 R3 2.61190 0.00007 0.00000 0.01021 0.00920 2.62110 R4 3.88003 0.01506 0.00000 0.16637 0.16675 4.04677 R5 2.07562 0.00027 0.00000 0.00079 0.00079 2.07641 R6 2.08074 -0.00057 0.00000 -0.00233 -0.00233 2.07842 R7 2.58709 0.01152 0.00000 -0.00654 -0.00696 2.58013 R8 4.12752 -0.00413 0.00000 -0.11737 -0.11683 4.01069 R9 2.08174 0.00026 0.00000 0.00069 0.00069 2.08243 R10 2.63367 0.00815 0.00000 -0.00470 -0.00607 2.62760 R11 2.08186 0.00065 0.00000 0.00112 0.00112 2.08298 R12 2.07830 -0.00130 0.00000 -0.00025 -0.00025 2.07804 R13 2.07904 -0.00126 0.00000 -0.00374 -0.00374 2.07529 R14 2.61010 0.00105 0.00000 0.00390 0.00530 2.61540 R15 2.07578 0.00218 0.00000 0.00352 0.00352 2.07929 R16 2.07698 0.00255 0.00000 0.00821 0.00821 2.08519 A1 1.99776 0.00003 0.00000 0.00455 0.00385 2.00161 A2 2.13416 -0.00149 0.00000 -0.01199 -0.01183 2.12233 A3 1.49250 0.00490 0.00000 0.06792 0.06700 1.55950 A4 2.08593 0.00023 0.00000 -0.01503 -0.01639 2.06953 A5 1.78672 0.00067 0.00000 -0.00634 -0.00429 1.78243 A6 1.76575 -0.00219 0.00000 0.00026 -0.00099 1.76475 A7 2.01001 -0.00091 0.00000 -0.00269 -0.00266 2.00735 A8 2.09367 0.00131 0.00000 -0.00500 -0.00655 2.08711 A9 1.77898 0.00062 0.00000 -0.01365 -0.01168 1.76729 A10 2.11725 0.00048 0.00000 0.01393 0.01546 2.13272 A11 1.52023 0.00064 0.00000 0.01616 0.01524 1.53548 A12 1.73871 -0.00354 0.00000 -0.01660 -0.01805 1.72065 A13 2.08516 0.00011 0.00000 -0.00342 -0.00388 2.08128 A14 2.11643 0.00008 0.00000 0.00638 0.00739 2.12382 A15 2.06987 -0.00025 0.00000 -0.00407 -0.00485 2.06502 A16 2.10906 0.00089 0.00000 -0.00156 -0.00016 2.10890 A17 2.08976 0.00001 0.00000 -0.00181 -0.00276 2.08701 A18 2.07165 -0.00098 0.00000 -0.00200 -0.00330 2.06835 A19 1.61499 -0.00531 0.00000 -0.07928 -0.07822 1.53677 A20 1.61315 -0.00406 0.00000 -0.02693 -0.02859 1.58456 A21 1.87367 0.00706 0.00000 0.07876 0.07706 1.95073 A22 2.04006 -0.00129 0.00000 -0.01694 -0.01905 2.02101 A23 2.08389 0.00094 0.00000 -0.00096 -0.00038 2.08351 A24 2.07021 0.00113 0.00000 0.02724 0.02845 2.09865 A25 1.95742 -0.00414 0.00000 -0.08312 -0.08371 1.87371 A26 1.55124 0.00298 0.00000 0.05798 0.05792 1.60916 A27 1.50794 0.00609 0.00000 0.10652 0.10552 1.61346 A28 2.11065 -0.00058 0.00000 -0.00794 -0.00596 2.10469 A29 2.11543 -0.00261 0.00000 -0.04912 -0.04845 2.06698 A30 1.99598 0.00169 0.00000 0.03321 0.02777 2.02374 D1 2.74477 -0.00331 0.00000 -0.07478 -0.07436 2.67041 D2 -0.56305 -0.00374 0.00000 -0.08292 -0.08403 -0.64708 D3 0.00481 0.00029 0.00000 -0.00964 -0.01008 -0.00527 D4 2.98017 -0.00014 0.00000 -0.01778 -0.01975 2.96042 D5 -1.93719 0.00086 0.00000 0.00446 0.00275 -1.93444 D6 1.03817 0.00043 0.00000 -0.00368 -0.00693 1.03125 D7 1.22488 -0.00127 0.00000 0.10517 0.10354 1.32843 D8 -2.90859 -0.00150 0.00000 0.10367 0.10167 -2.80692 D9 -0.91028 -0.00034 0.00000 0.12712 0.12973 -0.78055 D10 -3.06719 -0.00023 0.00000 0.12369 0.12190 -2.94529 D11 -0.91747 -0.00046 0.00000 0.12218 0.12003 -0.79745 D12 1.08084 0.00070 0.00000 0.14563 0.14808 1.22892 D13 -0.90513 -0.00059 0.00000 0.10491 0.10201 -0.80312 D14 1.24458 -0.00082 0.00000 0.10341 0.10013 1.34472 D15 -3.04029 0.00034 0.00000 0.12686 0.12819 -2.91210 D16 -2.94665 0.00122 0.00000 0.00802 0.00991 -2.93674 D17 0.02205 0.00061 0.00000 -0.02842 -0.02813 -0.00608 D18 0.58461 -0.00123 0.00000 -0.01007 -0.00877 0.57584 D19 -2.72988 -0.00184 0.00000 -0.04650 -0.04681 -2.77668 D20 -1.02930 0.00010 0.00000 -0.02174 -0.01855 -1.04785 D21 1.93940 -0.00051 0.00000 -0.05817 -0.05658 1.88281 D22 -1.10619 0.00105 0.00000 0.07603 0.07501 -1.03118 D23 0.93693 -0.00090 0.00000 0.05154 0.05271 0.98963 D24 3.04924 0.00040 0.00000 0.08900 0.09105 3.14029 D25 0.90299 0.00029 0.00000 0.07607 0.07487 0.97786 D26 2.94610 -0.00167 0.00000 0.05159 0.05257 2.99868 D27 -1.22477 -0.00037 0.00000 0.08904 0.09091 -1.13385 D28 3.01967 0.00072 0.00000 0.09220 0.09214 3.11181 D29 -1.22040 -0.00123 0.00000 0.06771 0.06984 -1.15056 D30 0.89191 0.00007 0.00000 0.10517 0.10818 1.00009 D31 0.02357 -0.00122 0.00000 -0.02127 -0.02137 0.00220 D32 -2.94689 -0.00071 0.00000 0.01478 0.01622 -2.93067 D33 3.00035 -0.00161 0.00000 -0.02929 -0.03088 2.96947 D34 0.02989 -0.00110 0.00000 0.00676 0.00671 0.03660 D35 0.01272 -0.00174 0.00000 -0.11803 -0.11802 -0.10531 D36 -1.77922 -0.00234 0.00000 -0.12978 -0.13044 -1.90966 D37 1.75162 0.00186 0.00000 -0.06407 -0.06431 1.68731 D38 -1.78932 -0.00022 0.00000 -0.07113 -0.07057 -1.85989 D39 2.70192 -0.00082 0.00000 -0.08288 -0.08298 2.61894 D40 -0.05042 0.00339 0.00000 -0.01717 -0.01686 -0.06728 D41 1.80636 -0.00176 0.00000 -0.08923 -0.08820 1.71815 D42 0.01442 -0.00236 0.00000 -0.10098 -0.10062 -0.08620 D43 -2.73793 0.00185 0.00000 -0.03527 -0.03449 -2.77242 Item Value Threshold Converged? Maximum Force 0.015061 0.000450 NO RMS Force 0.002943 0.000300 NO Maximum Displacement 0.305709 0.001800 NO RMS Displacement 0.080141 0.001200 NO Predicted change in Energy=-7.471275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130934 2.394506 2.309302 2 1 0 -0.228045 2.371198 2.943166 3 1 0 -1.560728 3.396013 2.158510 4 6 0 -0.112952 -0.233146 2.240788 5 1 0 0.282330 -1.234099 2.019022 6 1 0 0.553058 0.408453 2.836147 7 6 0 -1.961895 1.290682 2.187163 8 1 0 -3.026978 1.442317 1.948524 9 6 0 -1.456035 -0.004037 2.152442 10 1 0 -2.129374 -0.824105 1.853951 11 6 0 0.506486 0.847107 0.522131 12 1 0 1.543429 0.584209 0.776823 13 1 0 -0.019425 0.138441 -0.131512 14 6 0 0.108723 2.171575 0.577422 15 1 0 -0.682109 2.547008 -0.089158 16 1 0 0.831485 2.922430 0.939923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103420 0.000000 3 H 1.100217 1.855256 0.000000 4 C 2.818782 2.699850 3.908147 0.000000 5 H 3.904913 3.756686 4.985404 1.098788 0.000000 6 H 2.656652 2.115170 3.721935 1.099850 1.854444 7 C 1.387026 2.178369 2.143402 2.396563 3.382208 8 H 2.152163 3.112260 2.451715 3.374039 4.256723 9 C 2.425552 2.788359 3.401667 1.365345 2.133720 10 H 3.400542 3.874456 4.269134 2.136547 2.451868 11 C 2.875685 2.953607 3.667155 2.122364 2.573392 12 H 3.574617 3.320315 4.410339 2.356875 2.537652 13 H 3.504690 3.805571 4.269846 2.403046 2.568992 14 C 2.141461 2.397916 2.605024 2.932338 3.702292 15 H 2.444855 3.071168 2.558279 3.671763 4.435238 16 H 2.450508 2.332261 2.726154 3.541450 4.329290 6 7 8 9 10 6 H 0.000000 7 C 2.743081 0.000000 8 H 3.830589 1.101973 0.000000 9 C 2.161956 1.390467 2.145084 0.000000 10 H 3.111165 2.147418 2.439530 1.102268 0.000000 11 C 2.355685 3.010314 3.856713 2.689581 3.393295 12 H 2.291842 3.843886 4.795607 3.351887 4.078362 13 H 3.034410 3.236835 3.882269 2.701961 3.052940 14 C 2.899633 2.766712 3.499193 3.108447 3.951291 15 H 3.828376 2.897904 3.297105 3.483040 4.151464 16 H 3.161213 3.467157 4.253909 3.907321 4.861960 11 12 13 14 15 11 C 0.000000 12 H 1.099652 0.000000 13 H 1.098199 1.861799 0.000000 14 C 1.384012 2.148924 2.156999 0.000000 15 H 2.162428 3.091201 2.498428 1.100315 0.000000 16 H 2.141760 2.449641 3.102034 1.103437 1.868399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133352 1.460703 0.488849 2 1 0 0.081641 1.098008 1.508537 3 1 0 0.133862 2.512807 0.309542 4 6 0 -0.634091 -1.312987 0.526694 5 1 0 -0.704749 -2.400904 0.389657 6 1 0 -0.245802 -0.991659 1.504268 7 6 0 -1.123342 0.885002 -0.293665 8 1 0 -1.619017 1.492579 -1.067940 9 6 0 -1.366673 -0.483857 -0.273326 10 1 0 -2.017072 -0.914206 -1.052284 11 6 0 1.287722 -0.917395 -0.282361 12 1 0 1.703801 -1.605614 0.467616 13 1 0 0.995583 -1.372182 -1.238324 14 6 0 1.604396 0.428389 -0.218550 15 1 0 1.645918 1.037852 -1.133714 16 1 0 2.217877 0.784182 0.626805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4124765 3.8131061 2.4438173 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 142.1397552776 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) = 0.113075742524 A.U. after 13 cycles Convg = 0.9841D-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 -0.005914572 -0.002770196 0.002411493 2 1 -0.000810852 -0.000948370 -0.003638541 3 1 0.001907044 0.000089281 -0.000809673 4 6 0.016703100 -0.006701935 0.002249859 5 1 0.001527735 -0.000699988 0.000692314 6 1 0.000033413 -0.000080732 0.001466390 7 6 -0.001245021 0.015899055 0.000430190 8 1 -0.000126154 0.000390035 -0.000659485 9 6 -0.011495899 -0.003413615 -0.002959657 10 1 -0.001185249 -0.000454874 0.001237591 11 6 0.001609476 0.005492090 -0.004693131 12 1 0.000667689 -0.000905367 -0.000187265 13 1 0.000173205 -0.000197364 -0.001013937 14 6 0.002352230 -0.005361755 0.002183543 15 1 -0.000575155 -0.000582584 0.003409903 16 1 -0.003620990 0.000246318 -0.000119593 ------------------------------------------------------------------- Cartesian Forces: Max 0.016703100 RMS 0.004412434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018153756 RMS 0.002863597 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 --- -0.09828 -0.00184 0.00521 0.00920 0.01291 Eigenvalues --- 0.01670 0.01862 0.02175 0.02462 0.02598 Eigenvalues --- 0.03147 0.03565 0.03655 0.04279 0.04470 Eigenvalues --- 0.04723 0.05386 0.05475 0.06393 0.06898 Eigenvalues --- 0.07160 0.08244 0.08577 0.09226 0.09769 Eigenvalues --- 0.10896 0.16983 0.19983 0.26384 0.34295 Eigenvalues --- 0.38433 0.38522 0.39124 0.39583 0.40726 Eigenvalues --- 0.41275 0.42081 0.42504 0.44604 0.48749 Eigenvalues --- 0.49667 0.76239 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 R10 1 0.60304 0.55920 0.17270 -0.16390 0.15657 D19 D1 D18 R3 D2 1 -0.15425 0.15146 -0.13537 -0.13049 0.12723 RFO step: Lambda0=6.913777237D-05 Lambda=-3.98287995D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09483322 RMS(Int)= 0.00564405 Iteration 2 RMS(Cart)= 0.00712509 RMS(Int)= 0.00186753 Iteration 3 RMS(Cart)= 0.00002179 RMS(Int)= 0.00186743 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00186743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08516 -0.00273 0.00000 -0.00484 -0.00484 2.08032 R2 2.07911 -0.00055 0.00000 -0.00033 -0.00033 2.07878 R3 2.62110 -0.00686 0.00000 -0.03315 -0.03107 2.59003 R4 4.04677 -0.00185 0.00000 0.01787 0.01805 4.06482 R5 2.07641 0.00105 0.00000 -0.00100 -0.00100 2.07541 R6 2.07842 0.00077 0.00000 -0.00203 -0.00203 2.07639 R7 2.58013 0.01815 0.00000 0.09779 0.09713 2.67725 R8 4.01069 0.00376 0.00000 -0.01948 -0.02045 3.99024 R9 2.08243 0.00032 0.00000 0.00165 0.00165 2.08407 R10 2.62760 0.01105 0.00000 0.03850 0.03988 2.66748 R11 2.08298 0.00073 0.00000 -0.00127 -0.00127 2.08171 R12 2.07804 0.00080 0.00000 0.00283 0.00283 2.08088 R13 2.07529 0.00065 0.00000 0.00157 0.00157 2.07687 R14 2.61540 -0.00187 0.00000 -0.01321 -0.01482 2.60059 R15 2.07929 -0.00185 0.00000 -0.00643 -0.00643 2.07286 R16 2.08519 -0.00224 0.00000 -0.00348 -0.00348 2.08171 A1 2.00161 0.00002 0.00000 0.00590 0.00600 2.00761 A2 2.12233 0.00130 0.00000 -0.00095 -0.00114 2.12119 A3 1.55950 -0.00231 0.00000 0.03422 0.03545 1.59495 A4 2.06953 -0.00011 0.00000 0.00728 0.00710 2.07664 A5 1.78243 0.00019 0.00000 -0.02689 -0.02704 1.75539 A6 1.76475 -0.00054 0.00000 -0.03309 -0.03464 1.73012 A7 2.00735 -0.00069 0.00000 0.03480 0.03295 2.04030 A8 2.08711 0.00205 0.00000 0.00220 0.00484 2.09196 A9 1.76729 0.00157 0.00000 0.03683 0.03710 1.80439 A10 2.13272 -0.00134 0.00000 -0.04933 -0.05090 2.08182 A11 1.53548 0.00172 0.00000 0.04650 0.04632 1.58180 A12 1.72065 -0.00340 0.00000 -0.04640 -0.04841 1.67224 A13 2.08128 -0.00009 0.00000 0.01237 0.01302 2.09430 A14 2.12382 -0.00030 0.00000 0.00132 -0.00046 2.12336 A15 2.06502 0.00029 0.00000 -0.01703 -0.01609 2.04893 A16 2.10890 0.00010 0.00000 0.00574 0.00119 2.11009 A17 2.08701 0.00055 0.00000 0.00332 0.00564 2.09264 A18 2.06835 -0.00063 0.00000 -0.00813 -0.00588 2.06247 A19 1.53677 -0.00007 0.00000 0.02019 0.01976 1.55652 A20 1.58456 0.00264 0.00000 0.09684 0.09964 1.68420 A21 1.95073 -0.00286 0.00000 -0.08535 -0.09074 1.85998 A22 2.02101 -0.00041 0.00000 0.02518 0.02264 2.04365 A23 2.08351 0.00125 0.00000 -0.01271 -0.01099 2.07252 A24 2.09865 -0.00069 0.00000 -0.02114 -0.02022 2.07843 A25 1.87371 0.00719 0.00000 0.09730 0.09068 1.96439 A26 1.60916 -0.00560 0.00000 -0.14374 -0.14280 1.46637 A27 1.61346 -0.00268 0.00000 -0.03320 -0.03158 1.58188 A28 2.10469 0.00095 0.00000 0.06693 0.06943 2.17412 A29 2.06698 -0.00026 0.00000 0.01997 0.02035 2.08733 A30 2.02374 -0.00042 0.00000 -0.05883 -0.06450 1.95924 D1 2.67041 0.00158 0.00000 -0.03581 -0.03530 2.63511 D2 -0.64708 0.00089 0.00000 -0.05980 -0.05923 -0.70632 D3 -0.00527 -0.00138 0.00000 -0.06730 -0.06728 -0.07255 D4 2.96042 -0.00207 0.00000 -0.09130 -0.09121 2.86921 D5 -1.93444 -0.00121 0.00000 -0.01606 -0.01519 -1.94963 D6 1.03125 -0.00190 0.00000 -0.04005 -0.03912 0.99213 D7 1.32843 -0.00079 0.00000 0.12762 0.12933 1.45776 D8 -2.80692 -0.00020 0.00000 0.16676 0.16391 -2.64301 D9 -0.78055 -0.00117 0.00000 0.09611 0.09779 -0.68276 D10 -2.94529 -0.00129 0.00000 0.13924 0.14070 -2.80459 D11 -0.79745 -0.00070 0.00000 0.17838 0.17528 -0.62217 D12 1.22892 -0.00167 0.00000 0.10774 0.10916 1.33808 D13 -0.80312 -0.00154 0.00000 0.12454 0.12703 -0.67609 D14 1.34472 -0.00096 0.00000 0.16368 0.16162 1.50634 D15 -2.91210 -0.00193 0.00000 0.09303 0.09550 -2.81660 D16 -2.93674 0.00018 0.00000 -0.07357 -0.07386 -3.01060 D17 -0.00608 0.00023 0.00000 -0.06942 -0.06927 -0.07535 D18 0.57584 0.00020 0.00000 -0.04173 -0.04218 0.53366 D19 -2.77668 0.00025 0.00000 -0.03759 -0.03759 -2.81428 D20 -1.04785 0.00057 0.00000 -0.05862 -0.05910 -1.10695 D21 1.88281 0.00062 0.00000 -0.05447 -0.05452 1.82830 D22 -1.03118 0.00059 0.00000 0.11958 0.11804 -0.91314 D23 0.98963 0.00010 0.00000 0.14173 0.14241 1.13205 D24 3.14029 -0.00018 0.00000 0.14159 0.13815 -3.00474 D25 0.97786 0.00032 0.00000 0.16657 0.16651 1.14437 D26 2.99868 -0.00017 0.00000 0.18872 0.19088 -3.09363 D27 -1.13385 -0.00045 0.00000 0.18858 0.18662 -0.94723 D28 3.11181 -0.00095 0.00000 0.12139 0.11861 -3.05277 D29 -1.15056 -0.00144 0.00000 0.14354 0.14298 -1.00759 D30 1.00009 -0.00172 0.00000 0.14340 0.13872 1.13881 D31 0.00220 -0.00028 0.00000 -0.01995 -0.01948 -0.01728 D32 -2.93067 -0.00047 0.00000 -0.02539 -0.02533 -2.95601 D33 2.96947 -0.00100 0.00000 -0.04089 -0.04003 2.92944 D34 0.03660 -0.00119 0.00000 -0.04633 -0.04588 -0.00928 D35 -0.10531 -0.00235 0.00000 -0.17328 -0.17515 -0.28046 D36 -1.90966 -0.00069 0.00000 -0.09087 -0.09121 -2.00087 D37 1.68731 -0.00122 0.00000 -0.14410 -0.14464 1.54266 D38 -1.85989 -0.00105 0.00000 -0.13695 -0.13811 -1.99801 D39 2.61894 0.00061 0.00000 -0.05454 -0.05417 2.56477 D40 -0.06728 0.00007 0.00000 -0.10777 -0.10760 -0.17488 D41 1.71815 -0.00136 0.00000 -0.12073 -0.12249 1.59566 D42 -0.08620 0.00030 0.00000 -0.03832 -0.03855 -0.12475 D43 -2.77242 -0.00023 0.00000 -0.09155 -0.09198 -2.86440 Item Value Threshold Converged? Maximum Force 0.018154 0.000450 NO RMS Force 0.002864 0.000300 NO Maximum Displacement 0.335434 0.001800 NO RMS Displacement 0.095117 0.001200 NO Predicted change in Energy=-3.145838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174402 2.415342 2.310191 2 1 0 -0.323813 2.425377 3.008965 3 1 0 -1.587210 3.405147 2.065304 4 6 0 -0.034826 -0.206066 2.252049 5 1 0 0.378141 -1.213815 2.110367 6 1 0 0.573583 0.503899 2.829195 7 6 0 -1.971206 1.309447 2.166667 8 1 0 -3.028840 1.425833 1.876612 9 6 0 -1.431666 0.005229 2.145514 10 1 0 -2.091896 -0.825996 1.851114 11 6 0 0.468935 0.785407 0.457106 12 1 0 1.516454 0.477159 0.599319 13 1 0 -0.149914 0.164573 -0.205811 14 6 0 0.138808 2.109601 0.634230 15 1 0 -0.642276 2.636770 0.072787 16 1 0 0.877164 2.800646 1.071033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100858 0.000000 3 H 1.100043 1.856506 0.000000 4 C 2.858985 2.753349 3.935179 0.000000 5 H 3.952353 3.813651 5.019905 1.098259 0.000000 6 H 2.641672 2.128313 3.697269 1.098776 1.872286 7 C 1.370584 2.160711 2.133000 2.460414 3.448108 8 H 2.146172 3.098141 2.455929 3.430476 4.316236 9 C 2.429392 2.798214 3.404420 1.416742 2.182362 10 H 3.399826 3.877907 4.266516 2.185543 2.513701 11 C 2.964991 3.135273 3.698253 2.111543 2.595843 12 H 3.731534 3.603961 4.511647 2.367442 2.537403 13 H 3.527861 3.933988 4.210119 2.488312 2.746538 14 C 2.151010 2.439898 2.589508 2.830160 3.644359 15 H 2.310447 2.960954 2.335258 3.633166 4.474369 16 H 2.427528 2.310574 2.725277 3.356612 4.176737 6 7 8 9 10 6 H 0.000000 7 C 2.750237 0.000000 8 H 3.838597 1.102845 0.000000 9 C 2.176491 1.411572 2.154388 0.000000 10 H 3.135290 2.162003 2.439108 1.101595 0.000000 11 C 2.391025 3.025145 3.828782 2.659264 3.331326 12 H 2.421171 3.913190 4.815719 3.362268 4.035516 13 H 3.138447 3.202575 3.770342 2.682724 2.997242 14 C 2.754121 2.727778 3.470597 3.029645 3.882600 15 H 3.691238 2.812859 3.227358 3.441561 4.153865 16 H 2.908323 3.396660 4.218522 3.781476 4.751460 11 12 13 14 15 11 C 0.000000 12 H 1.101152 0.000000 13 H 1.099031 1.876892 0.000000 14 C 1.376171 2.136351 2.138262 0.000000 15 H 2.193180 3.098591 2.536098 1.096912 0.000000 16 H 2.145867 2.455565 3.103885 1.101594 1.825390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895558 1.223093 0.464979 2 1 0 -0.613527 1.043372 1.513810 3 1 0 -1.124939 2.270131 0.217609 4 6 0 0.161793 -1.430410 0.586332 5 1 0 0.617509 -2.427697 0.523773 6 1 0 0.291898 -0.882676 1.529926 7 6 0 -1.416552 0.226209 -0.318147 8 1 0 -2.109779 0.475275 -1.138920 9 6 0 -0.917281 -1.093146 -0.267489 10 1 0 -1.249811 -1.805040 -1.039591 11 6 0 1.580282 -0.184628 -0.359465 12 1 0 2.358794 -0.595428 0.302123 13 1 0 1.488383 -0.629101 -1.360398 14 6 0 1.159159 1.110461 -0.161358 15 1 0 0.833131 1.787956 -0.960058 16 1 0 1.477281 1.653728 0.742616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3187359 3.8613408 2.4644160 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 142.0463503046 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) = 0.116213723029 A.U. after 16 cycles Convg = 0.1826D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001907497 0.007096023 0.005673305 2 1 0.002106246 -0.000568757 -0.004015006 3 1 0.000925137 0.001158406 0.001770550 4 6 -0.043527103 0.007958233 -0.004795709 5 1 -0.000403208 0.002178826 -0.000662794 6 1 0.001759704 -0.001811237 0.000216403 7 6 0.002039030 -0.024812834 -0.003546687 8 1 0.000417904 0.000059850 -0.000457851 9 6 0.029590692 0.005421079 0.004133398 10 1 0.001941409 0.000528364 0.002052970 11 6 0.000343430 0.001706674 -0.000182198 12 1 -0.001223765 -0.002880744 0.000245465 13 1 0.001652330 -0.002507782 0.000938029 14 6 0.002520906 0.012420901 0.003424411 15 1 -0.002000098 -0.005128766 -0.004749249 16 1 0.001949888 -0.000818236 -0.000045037 ------------------------------------------------------------------- Cartesian Forces: Max 0.043527103 RMS 0.009037843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037747509 RMS 0.004988065 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09797 -0.00758 0.00692 0.00948 0.01313 Eigenvalues --- 0.01677 0.01833 0.02171 0.02475 0.02790 Eigenvalues --- 0.03219 0.03568 0.03674 0.04315 0.04630 Eigenvalues --- 0.04720 0.05406 0.05466 0.06444 0.06871 Eigenvalues --- 0.07206 0.08372 0.08562 0.09233 0.09737 Eigenvalues --- 0.10845 0.16958 0.20052 0.26435 0.35631 Eigenvalues --- 0.38432 0.38527 0.39129 0.39588 0.40844 Eigenvalues --- 0.41267 0.42084 0.42545 0.44681 0.49395 Eigenvalues --- 0.49998 0.76097 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 R10 1 -0.60114 -0.55976 -0.17394 0.16521 -0.15884 D19 D1 R3 D18 D2 1 0.15316 -0.15252 0.13672 0.13487 -0.12817 RFO step: Lambda0=1.594870125D-05 Lambda=-9.94406021D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.08211301 RMS(Int)= 0.00463112 Iteration 2 RMS(Cart)= 0.00550565 RMS(Int)= 0.00171561 Iteration 3 RMS(Cart)= 0.00001767 RMS(Int)= 0.00171554 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08032 -0.00093 0.00000 -0.01058 -0.01058 2.06974 R2 2.07878 0.00030 0.00000 -0.00278 -0.00278 2.07600 R3 2.59003 0.01005 0.00000 0.02749 0.02663 2.61666 R4 4.06482 0.00063 0.00000 0.00356 0.00335 4.06817 R5 2.07541 -0.00207 0.00000 0.00177 0.00177 2.07718 R6 2.07639 -0.00008 0.00000 0.01256 0.01256 2.08895 R7 2.67725 -0.03775 0.00000 -0.11605 -0.11653 2.56072 R8 3.99024 -0.00087 0.00000 -0.01171 -0.01056 3.97968 R9 2.08407 -0.00027 0.00000 0.00059 0.00059 2.08466 R10 2.66748 -0.01536 0.00000 -0.04138 -0.04267 2.62482 R11 2.08171 -0.00211 0.00000 0.00097 0.00097 2.08268 R12 2.08088 -0.00033 0.00000 0.00009 0.00009 2.08097 R13 2.07687 -0.00008 0.00000 0.00002 0.00002 2.07689 R14 2.60059 0.00276 0.00000 0.01246 0.01367 2.61425 R15 2.07286 0.00139 0.00000 0.00491 0.00491 2.07778 R16 2.08171 0.00078 0.00000 -0.00280 -0.00280 2.07892 A1 2.00761 -0.00048 0.00000 -0.01703 -0.01931 1.98830 A2 2.12119 -0.00098 0.00000 0.02359 0.02668 2.14786 A3 1.59495 -0.00211 0.00000 -0.13030 -0.13164 1.46331 A4 2.07664 0.00222 0.00000 0.01612 0.01363 2.09027 A5 1.75539 -0.00041 0.00000 0.00102 0.00301 1.75840 A6 1.73012 0.00045 0.00000 0.06903 0.06625 1.79637 A7 2.04030 -0.00034 0.00000 -0.05509 -0.05520 1.98511 A8 2.09196 -0.00239 0.00000 0.03586 0.03485 2.12681 A9 1.80439 -0.00295 0.00000 0.00197 0.00407 1.80846 A10 2.08182 0.00215 0.00000 0.00875 0.01004 2.09185 A11 1.58180 -0.00224 0.00000 0.01942 0.01869 1.60050 A12 1.67224 0.00678 0.00000 0.00394 0.00146 1.67370 A13 2.09430 -0.00029 0.00000 -0.02207 -0.02229 2.07201 A14 2.12336 -0.00002 0.00000 0.00804 0.00887 2.13223 A15 2.04893 0.00051 0.00000 0.01186 0.01086 2.05979 A16 2.11009 0.00243 0.00000 0.00203 0.00305 2.11313 A17 2.09264 -0.00219 0.00000 0.00835 0.00746 2.10010 A18 2.06247 -0.00003 0.00000 -0.00388 -0.00490 2.05757 A19 1.55652 0.00112 0.00000 -0.04402 -0.04300 1.51353 A20 1.68420 -0.00376 0.00000 -0.02716 -0.02717 1.65703 A21 1.85998 0.00074 0.00000 0.04072 0.03773 1.89771 A22 2.04365 -0.00191 0.00000 -0.04502 -0.04625 1.99740 A23 2.07252 0.00052 0.00000 0.02694 0.02618 2.09871 A24 2.07843 0.00208 0.00000 0.02753 0.02918 2.10761 A25 1.96439 -0.00718 0.00000 -0.08975 -0.09262 1.87176 A26 1.46637 0.00819 0.00000 0.07287 0.07031 1.53668 A27 1.58188 0.00073 0.00000 0.08802 0.08805 1.66994 A28 2.17412 -0.00553 0.00000 -0.07295 -0.07074 2.10338 A29 2.08733 0.00251 0.00000 -0.01807 -0.01717 2.07015 A30 1.95924 0.00282 0.00000 0.07554 0.07074 2.02998 D1 2.63511 0.00262 0.00000 0.07828 0.07847 2.71358 D2 -0.70632 0.00390 0.00000 0.06661 0.06506 -0.64126 D3 -0.07255 0.00070 0.00000 0.02239 0.02193 -0.05062 D4 2.86921 0.00199 0.00000 0.01072 0.00853 2.87773 D5 -1.94963 0.00014 0.00000 -0.02797 -0.03113 -1.98076 D6 0.99213 0.00143 0.00000 -0.03965 -0.04454 0.94759 D7 1.45776 0.00234 0.00000 0.17119 0.16798 1.62574 D8 -2.64301 -0.00133 0.00000 0.10826 0.10482 -2.53819 D9 -0.68276 0.00117 0.00000 0.17242 0.17349 -0.50927 D10 -2.80459 0.00134 0.00000 0.12533 0.12361 -2.68098 D11 -0.62217 -0.00234 0.00000 0.06241 0.06044 -0.56172 D12 1.33808 0.00017 0.00000 0.12656 0.12912 1.46720 D13 -0.67609 0.00372 0.00000 0.16487 0.16269 -0.51340 D14 1.50634 0.00004 0.00000 0.10195 0.09952 1.60586 D15 -2.81660 0.00255 0.00000 0.16610 0.16819 -2.64840 D16 -3.01060 -0.00064 0.00000 0.00295 0.00498 -3.00562 D17 -0.07535 0.00052 0.00000 0.03931 0.03938 -0.03597 D18 0.53366 0.00104 0.00000 0.04472 0.04608 0.57974 D19 -2.81428 0.00220 0.00000 0.08108 0.08049 -2.73379 D20 -1.10695 -0.00054 0.00000 0.01881 0.02207 -1.08489 D21 1.82830 0.00063 0.00000 0.05517 0.05647 1.88476 D22 -0.91314 0.00164 0.00000 0.18133 0.18092 -0.73222 D23 1.13205 -0.00030 0.00000 0.12951 0.13014 1.26218 D24 -3.00474 0.00060 0.00000 0.16138 0.16266 -2.84208 D25 1.14437 0.00026 0.00000 0.12980 0.12939 1.27377 D26 -3.09363 -0.00168 0.00000 0.07799 0.07861 -3.01502 D27 -0.94723 -0.00077 0.00000 0.10985 0.11113 -0.83610 D28 -3.05277 0.00263 0.00000 0.14128 0.14206 -2.91071 D29 -1.00759 0.00068 0.00000 0.08947 0.09128 -0.91631 D30 1.13881 0.00159 0.00000 0.12133 0.12381 1.26262 D31 -0.01728 0.00053 0.00000 0.01476 0.01386 -0.00342 D32 -2.95601 -0.00036 0.00000 -0.02238 -0.02113 -2.97713 D33 2.92944 0.00169 0.00000 -0.00034 -0.00309 2.92635 D34 -0.00928 0.00080 0.00000 -0.03749 -0.03808 -0.04736 D35 -0.28046 0.00524 0.00000 -0.13763 -0.13632 -0.41678 D36 -2.00087 0.00276 0.00000 -0.12763 -0.12867 -2.12953 D37 1.54266 0.00265 0.00000 -0.09709 -0.09717 1.44549 D38 -1.99801 0.00325 0.00000 -0.11934 -0.11768 -2.11568 D39 2.56477 0.00077 0.00000 -0.10935 -0.11003 2.45474 D40 -0.17488 0.00066 0.00000 -0.07880 -0.07853 -0.25342 D41 1.59566 0.00208 0.00000 -0.13043 -0.12895 1.46671 D42 -0.12475 -0.00041 0.00000 -0.12043 -0.12130 -0.24604 D43 -2.86440 -0.00052 0.00000 -0.08989 -0.08980 -2.95420 Item Value Threshold Converged? Maximum Force 0.037748 0.000450 NO RMS Force 0.004988 0.000300 NO Maximum Displacement 0.281780 0.001800 NO RMS Displacement 0.082671 0.001200 NO Predicted change in Energy=-7.581586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206228 2.393420 2.274674 2 1 0 -0.307596 2.457270 2.897555 3 1 0 -1.650160 3.368533 2.031912 4 6 0 -0.061936 -0.190026 2.249937 5 1 0 0.411107 -1.173389 2.117807 6 1 0 0.540308 0.516462 2.850054 7 6 0 -1.971093 1.244140 2.167618 8 1 0 -3.033104 1.338672 1.884512 9 6 0 -1.403600 -0.023599 2.157893 10 1 0 -2.054771 -0.878055 1.911878 11 6 0 0.405233 0.828504 0.466850 12 1 0 1.414006 0.396588 0.558873 13 1 0 -0.284096 0.244615 -0.159084 14 6 0 0.206608 2.183302 0.664014 15 1 0 -0.493165 2.743454 0.027246 16 1 0 1.005523 2.768663 1.142906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095262 0.000000 3 H 1.098569 1.839080 0.000000 4 C 2.825634 2.736409 3.902990 0.000000 5 H 3.919503 3.782357 4.988512 1.099196 0.000000 6 H 2.627626 2.118474 3.688064 1.105424 1.846205 7 C 1.384674 2.184426 2.152780 2.389244 3.394379 8 H 2.145273 3.115432 2.460610 3.361293 4.269364 9 C 2.427874 2.811234 3.403413 1.355076 2.148671 10 H 3.399146 3.892117 4.267508 2.135195 2.492024 11 C 2.883400 3.011533 3.622956 2.105955 2.594854 12 H 3.714423 3.560864 4.515685 2.319961 2.429179 13 H 3.375036 3.773518 4.052834 2.457977 2.770970 14 C 2.152784 2.308283 2.592972 2.867045 3.663701 15 H 2.383677 2.890504 2.397509 3.705619 4.530984 16 H 2.512678 2.213603 2.864058 3.334490 4.104088 6 7 8 9 10 6 H 0.000000 7 C 2.702289 0.000000 8 H 3.791777 1.103156 0.000000 9 C 2.132962 1.388994 2.141449 0.000000 10 H 3.091809 2.139186 2.423172 1.102108 0.000000 11 C 2.407338 2.951660 3.753958 2.618699 3.324465 12 H 2.455042 3.842565 4.735148 3.266852 3.935448 13 H 3.131845 3.042788 3.595872 2.587202 2.946958 14 C 2.769203 2.808066 3.563530 3.113656 4.005359 15 H 3.741097 3.002234 3.445888 3.609035 4.371016 16 H 2.864121 3.497778 4.348030 3.825023 4.822372 11 12 13 14 15 11 C 0.000000 12 H 1.101200 0.000000 13 H 1.099042 1.849893 0.000000 14 C 1.383403 2.158984 2.162588 0.000000 15 H 2.160418 3.070457 2.514483 1.099511 0.000000 16 H 2.140471 2.476831 3.119153 1.100115 1.868528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122835 1.496664 0.425193 2 1 0 0.141290 1.200052 1.445907 3 1 0 0.198075 2.513184 0.159566 4 6 0 -0.609739 -1.282709 0.574249 5 1 0 -0.699801 -2.378014 0.553586 6 1 0 -0.215588 -0.886532 1.528005 7 6 0 -1.122691 0.878275 -0.306385 8 1 0 -1.612943 1.443265 -1.117183 9 6 0 -1.359081 -0.488205 -0.227924 10 1 0 -2.061009 -0.932402 -0.952237 11 6 0 1.218165 -0.916954 -0.405567 12 1 0 1.619505 -1.772950 0.159091 13 1 0 0.841073 -1.169076 -1.406631 14 6 0 1.631778 0.369337 -0.108611 15 1 0 1.809504 1.098195 -0.912418 16 1 0 2.166317 0.545823 0.836573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4276298 3.8530731 2.4724207 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 142.4477880453 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) = 0.116386713831 A.U. after 16 cycles Convg = 0.1726D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003999590 -0.002452454 -0.001253587 2 1 0.001343137 -0.002265038 0.003854417 3 1 -0.001457947 0.000311054 0.000958671 4 6 0.031194857 -0.004908946 0.009891057 5 1 -0.000875783 -0.000284162 -0.002017620 6 1 0.002048487 -0.000560365 -0.002857058 7 6 -0.004319414 0.020937015 -0.003356914 8 1 -0.000278672 0.000126499 0.000808853 9 6 -0.026331635 -0.007988750 0.000084823 10 1 -0.000637519 -0.001230030 -0.000553016 11 6 0.006737119 0.003872691 -0.003130400 12 1 0.000356900 0.000238534 0.001564973 13 1 -0.000253441 0.001283890 -0.001496863 14 6 -0.000741709 -0.008525546 -0.004341268 15 1 -0.001246111 -0.000282680 0.002730632 16 1 -0.001538680 0.001728289 -0.000886700 ------------------------------------------------------------------- Cartesian Forces: Max 0.031194857 RMS 0.007322455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031588449 RMS 0.004165253 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09764 -0.00358 0.00802 0.00932 0.01309 Eigenvalues --- 0.01682 0.01843 0.02234 0.02475 0.02780 Eigenvalues --- 0.03336 0.03542 0.03671 0.04301 0.04617 Eigenvalues --- 0.04731 0.05402 0.05491 0.06469 0.06868 Eigenvalues --- 0.07236 0.08361 0.08569 0.09263 0.09697 Eigenvalues --- 0.10866 0.16898 0.20067 0.26442 0.36620 Eigenvalues --- 0.38431 0.38533 0.39146 0.39634 0.41043 Eigenvalues --- 0.41268 0.42087 0.42528 0.44768 0.49444 Eigenvalues --- 0.51843 0.75998 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D1 1 0.59951 0.55958 -0.17084 0.16663 0.15845 R10 D19 R3 D2 D18 1 0.15682 -0.14787 -0.13960 0.13248 -0.13141 RFO step: Lambda0=1.505617356D-04 Lambda=-5.33980727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08422009 RMS(Int)= 0.00389270 Iteration 2 RMS(Cart)= 0.00482285 RMS(Int)= 0.00140395 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00140393 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06974 0.00316 0.00000 0.00671 0.00671 2.07646 R2 2.07600 0.00065 0.00000 0.00081 0.00081 2.07681 R3 2.61666 -0.00599 0.00000 -0.00430 -0.00476 2.61189 R4 4.06817 0.00433 0.00000 -0.01950 -0.01976 4.04842 R5 2.07718 0.00012 0.00000 -0.00089 -0.00089 2.07629 R6 2.08895 -0.00079 0.00000 -0.00626 -0.00626 2.08269 R7 2.56072 0.03159 0.00000 0.03904 0.03978 2.60050 R8 3.97968 0.00389 0.00000 0.00411 0.00410 3.98378 R9 2.08466 0.00007 0.00000 -0.00138 -0.00138 2.08328 R10 2.62482 0.01407 0.00000 0.01519 0.01546 2.64027 R11 2.08268 0.00145 0.00000 -0.00079 -0.00079 2.08189 R12 2.08097 0.00036 0.00000 -0.00114 -0.00114 2.07983 R13 2.07689 0.00033 0.00000 0.00053 0.00053 2.07742 R14 2.61425 -0.00283 0.00000 -0.00292 -0.00306 2.61119 R15 2.07778 -0.00093 0.00000 -0.00088 -0.00088 2.07690 R16 2.07892 -0.00058 0.00000 0.00071 0.00071 2.07962 A1 1.98830 0.00116 0.00000 0.01341 0.01254 2.00084 A2 2.14786 0.00059 0.00000 -0.02083 -0.02028 2.12758 A3 1.46331 0.00013 0.00000 0.06102 0.06075 1.52406 A4 2.09027 -0.00252 0.00000 -0.00370 -0.00366 2.08661 A5 1.75840 0.00174 0.00000 0.00737 0.00972 1.76812 A6 1.79637 0.00070 0.00000 -0.03256 -0.03559 1.76078 A7 1.98511 -0.00012 0.00000 0.01697 0.01642 2.00152 A8 2.12681 0.00066 0.00000 -0.01996 -0.02015 2.10666 A9 1.80846 0.00027 0.00000 -0.02066 -0.01802 1.79044 A10 2.09185 0.00065 0.00000 0.01039 0.01144 2.10329 A11 1.60050 -0.00132 0.00000 -0.02794 -0.02845 1.57205 A12 1.67370 -0.00175 0.00000 0.03031 0.02753 1.70123 A13 2.07201 0.00053 0.00000 0.01037 0.01058 2.08260 A14 2.13223 -0.00069 0.00000 -0.00659 -0.00722 2.12501 A15 2.05979 0.00022 0.00000 0.00109 0.00099 2.06078 A16 2.11313 -0.00326 0.00000 -0.00213 -0.00148 2.11165 A17 2.10010 0.00116 0.00000 -0.00579 -0.00610 2.09401 A18 2.05757 0.00189 0.00000 0.00695 0.00638 2.06395 A19 1.51353 -0.00096 0.00000 0.02734 0.03040 1.54393 A20 1.65703 0.00369 0.00000 -0.02101 -0.01948 1.63756 A21 1.89771 -0.00260 0.00000 0.01080 0.00508 1.90279 A22 1.99740 0.00065 0.00000 0.01619 0.01606 2.01346 A23 2.09871 0.00181 0.00000 -0.00462 -0.00539 2.09332 A24 2.10761 -0.00233 0.00000 -0.01695 -0.01565 2.09196 A25 1.87176 0.00666 0.00000 0.04864 0.04295 1.91472 A26 1.53668 -0.00559 0.00000 -0.00225 0.00017 1.53685 A27 1.66994 -0.00148 0.00000 -0.05660 -0.05515 1.61479 A28 2.10338 0.00227 0.00000 0.01004 0.01012 2.11350 A29 2.07015 -0.00172 0.00000 0.00991 0.01097 2.08113 A30 2.02998 -0.00051 0.00000 -0.01796 -0.01867 2.01131 D1 2.71358 -0.00213 0.00000 -0.02317 -0.02260 2.69098 D2 -0.64126 -0.00178 0.00000 0.00381 0.00307 -0.63819 D3 -0.05062 0.00012 0.00000 0.00951 0.00908 -0.04154 D4 2.87773 0.00047 0.00000 0.03649 0.03474 2.91247 D5 -1.98076 -0.00137 0.00000 0.02476 0.02306 -1.95770 D6 0.94759 -0.00102 0.00000 0.05174 0.04873 0.99632 D7 1.62574 -0.00260 0.00000 -0.18064 -0.18188 1.44386 D8 -2.53819 -0.00112 0.00000 -0.16351 -0.16378 -2.70197 D9 -0.50927 -0.00217 0.00000 -0.18240 -0.18232 -0.69158 D10 -2.68098 -0.00146 0.00000 -0.15746 -0.15821 -2.83919 D11 -0.56172 0.00002 0.00000 -0.14034 -0.14011 -0.70183 D12 1.46720 -0.00104 0.00000 -0.15923 -0.15865 1.30855 D13 -0.51340 -0.00324 0.00000 -0.17107 -0.17183 -0.68522 D14 1.60586 -0.00176 0.00000 -0.15394 -0.15373 1.45213 D15 -2.64840 -0.00282 0.00000 -0.17283 -0.17227 -2.82067 D16 -3.00562 0.00202 0.00000 0.01880 0.02078 -2.98484 D17 -0.03597 0.00073 0.00000 0.01284 0.01334 -0.02263 D18 0.57974 -0.00111 0.00000 -0.00513 -0.00416 0.57559 D19 -2.73379 -0.00240 0.00000 -0.01109 -0.01160 -2.74539 D20 -1.08489 0.00135 0.00000 0.00797 0.01083 -1.07406 D21 1.88476 0.00006 0.00000 0.00202 0.00338 1.88815 D22 -0.73222 -0.00084 0.00000 -0.16201 -0.16175 -0.89397 D23 1.26218 -0.00034 0.00000 -0.14336 -0.14344 1.11874 D24 -2.84208 -0.00207 0.00000 -0.16843 -0.16815 -3.01024 D25 1.27377 -0.00130 0.00000 -0.15522 -0.15456 1.11921 D26 -3.01502 -0.00080 0.00000 -0.13658 -0.13625 3.13191 D27 -0.83610 -0.00253 0.00000 -0.16164 -0.16096 -0.99706 D28 -2.91071 -0.00099 0.00000 -0.14569 -0.14473 -3.05544 D29 -0.91631 -0.00049 0.00000 -0.12704 -0.12643 -1.04273 D30 1.26262 -0.00221 0.00000 -0.15211 -0.15114 1.11148 D31 -0.00342 -0.00199 0.00000 -0.00943 -0.00957 -0.01299 D32 -2.97713 -0.00068 0.00000 -0.00242 -0.00107 -2.97821 D33 2.92635 -0.00161 0.00000 0.01846 0.01693 2.94328 D34 -0.04736 -0.00029 0.00000 0.02547 0.02542 -0.02194 D35 -0.41678 -0.00300 0.00000 0.17275 0.17435 -0.24243 D36 -2.12953 -0.00131 0.00000 0.14040 0.14151 -1.98802 D37 1.44549 -0.00126 0.00000 0.13967 0.13972 1.58521 D38 -2.11568 -0.00093 0.00000 0.13421 0.13593 -1.97976 D39 2.45474 0.00076 0.00000 0.10186 0.10309 2.55784 D40 -0.25342 0.00081 0.00000 0.10114 0.10130 -0.15212 D41 1.46671 -0.00144 0.00000 0.14435 0.14471 1.61143 D42 -0.24604 0.00025 0.00000 0.11200 0.11188 -0.13416 D43 -2.95420 0.00030 0.00000 0.11127 0.11009 -2.84412 Item Value Threshold Converged? Maximum Force 0.031588 0.000450 NO RMS Force 0.004165 0.000300 NO Maximum Displacement 0.304274 0.001800 NO RMS Displacement 0.083871 0.001200 NO Predicted change in Energy=-4.229660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168902 2.402933 2.301565 2 1 0 -0.273854 2.403561 2.938967 3 1 0 -1.589057 3.398387 2.100716 4 6 0 -0.078596 -0.211265 2.239212 5 1 0 0.349939 -1.209410 2.074098 6 1 0 0.550411 0.466037 2.839431 7 6 0 -1.971130 1.285136 2.170011 8 1 0 -3.033354 1.411268 1.903347 9 6 0 -1.436066 -0.005309 2.146559 10 1 0 -2.103064 -0.841770 1.883564 11 6 0 0.475732 0.822122 0.487348 12 1 0 1.511945 0.491729 0.655916 13 1 0 -0.123081 0.176787 -0.171047 14 6 0 0.145847 2.156540 0.628154 15 1 0 -0.628031 2.619289 -0.000239 16 1 0 0.888297 2.852516 1.047039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098814 0.000000 3 H 1.098999 1.849892 0.000000 4 C 2.833141 2.713871 3.915388 0.000000 5 H 3.925257 3.767051 4.999221 1.098726 0.000000 6 H 2.645166 2.107918 3.704281 1.102112 1.852848 7 C 1.382153 2.173226 2.148630 2.413646 3.408712 8 H 2.148990 3.109983 2.464466 3.387626 4.282964 9 C 2.427970 2.789499 3.407442 1.376127 2.155209 10 H 3.402277 3.871958 4.276716 2.149999 2.487708 11 C 2.914647 3.012186 3.674705 2.108126 2.580837 12 H 3.680734 3.472247 4.489134 2.351776 2.501074 13 H 3.487589 3.827981 4.205794 2.441702 2.680665 14 C 2.142330 2.361572 2.592396 2.872696 3.669063 15 H 2.374374 2.968318 2.438151 3.650898 4.462985 16 H 2.451128 2.265292 2.746906 3.426793 4.224206 6 7 8 9 10 6 H 0.000000 7 C 2.734449 0.000000 8 H 3.822706 1.102424 0.000000 9 C 2.155999 1.397173 2.148760 0.000000 10 H 3.108854 2.150160 2.437624 1.101690 0.000000 11 C 2.380056 3.005473 3.829598 2.663192 3.371668 12 H 2.385990 3.879921 4.802226 3.340634 4.043963 13 H 3.098424 3.181866 3.781103 2.669904 3.029723 14 C 2.812689 2.760119 3.505548 3.079220 3.952660 15 H 3.753525 2.879907 3.296745 3.485711 4.207537 16 H 3.003684 3.448778 4.264950 3.844317 4.826569 11 12 13 14 15 11 C 0.000000 12 H 1.100596 0.000000 13 H 1.099325 1.859130 0.000000 14 C 1.381783 2.153739 2.151852 0.000000 15 H 2.164681 3.088130 2.499993 1.099046 0.000000 16 H 2.146151 2.472898 3.109042 1.100490 1.857535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363572 1.450560 0.462833 2 1 0 -0.091408 1.150349 1.484202 3 1 0 -0.218799 2.517999 0.245086 4 6 0 -0.400808 -1.380821 0.555467 5 1 0 -0.321646 -2.474412 0.484813 6 1 0 -0.075335 -0.957214 1.519456 7 6 0 -1.242066 0.710918 -0.306273 8 1 0 -1.815571 1.212007 -1.103355 9 6 0 -1.267120 -0.685142 -0.256482 10 1 0 -1.874805 -1.222777 -1.001726 11 6 0 1.394390 -0.731613 -0.338952 12 1 0 1.939584 -1.417348 0.327263 13 1 0 1.136348 -1.140266 -1.326339 14 6 0 1.513607 0.634555 -0.169554 15 1 0 1.478628 1.318306 -1.029300 16 1 0 2.036419 1.022619 0.717662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787899 3.8568801 2.4573181 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 142.2268809671 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) = 0.112726833410 A.U. after 14 cycles Convg = 0.9275D-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 -0.002075625 -0.001359471 0.000331095 2 1 0.000761315 -0.000955036 0.000292536 3 1 0.000041650 0.000319571 0.000557613 4 6 0.004883045 -0.001040464 0.002785349 5 1 -0.000369867 0.000078856 -0.000858012 6 1 0.000954996 -0.000554730 -0.000686924 7 6 -0.000118302 0.004384918 -0.001299714 8 1 0.000010753 0.000069471 -0.000020851 9 6 -0.005301196 -0.000554478 0.000626504 10 1 -0.000050015 -0.000325648 0.000035586 11 6 0.002081908 0.002012122 -0.001729841 12 1 -0.000063609 -0.000401897 0.000769417 13 1 0.000389013 -0.000302968 -0.000390293 14 6 0.000245468 -0.000802490 -0.000429586 15 1 -0.000749888 -0.001139688 0.000417747 16 1 -0.000639647 0.000571930 -0.000400626 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301196 RMS 0.001511842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005871040 RMS 0.000843309 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09744 0.00054 0.00548 0.00923 0.01285 Eigenvalues --- 0.01666 0.01861 0.02209 0.02459 0.02681 Eigenvalues --- 0.03363 0.03549 0.03663 0.04304 0.04579 Eigenvalues --- 0.04718 0.05408 0.05472 0.06486 0.06883 Eigenvalues --- 0.07258 0.08285 0.08570 0.09290 0.09724 Eigenvalues --- 0.11084 0.16963 0.20159 0.26612 0.37275 Eigenvalues --- 0.38433 0.38545 0.39154 0.39709 0.41152 Eigenvalues --- 0.41272 0.42094 0.42647 0.44822 0.49457 Eigenvalues --- 0.53258 0.76160 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D1 1 0.60352 0.55726 -0.16770 0.16541 0.16425 R10 D2 D19 R3 D18 1 0.15705 0.13984 -0.13901 -0.13479 -0.12657 RFO step: Lambda0=2.627935560D-05 Lambda=-1.56072011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08729485 RMS(Int)= 0.00392400 Iteration 2 RMS(Cart)= 0.00481970 RMS(Int)= 0.00114594 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00114593 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07646 0.00079 0.00000 0.00362 0.00362 2.08008 R2 2.07681 0.00017 0.00000 0.00063 0.00063 2.07744 R3 2.61189 -0.00220 0.00000 -0.01155 -0.01155 2.60034 R4 4.04842 0.00103 0.00000 -0.09055 -0.09096 3.95745 R5 2.07629 -0.00009 0.00000 -0.00070 -0.00070 2.07559 R6 2.08269 -0.00017 0.00000 -0.00170 -0.00170 2.08099 R7 2.60050 0.00587 0.00000 0.02054 0.02155 2.62205 R8 3.98378 0.00137 0.00000 0.05446 0.05419 4.03797 R9 2.08328 0.00000 0.00000 -0.00084 -0.00084 2.08244 R10 2.64027 0.00192 0.00000 -0.00191 -0.00095 2.63933 R11 2.08189 0.00027 0.00000 0.00019 0.00019 2.08208 R12 2.07983 0.00018 0.00000 -0.00144 -0.00144 2.07838 R13 2.07742 0.00020 0.00000 -0.00102 -0.00102 2.07640 R14 2.61119 -0.00028 0.00000 0.00083 -0.00010 2.61109 R15 2.07690 -0.00019 0.00000 0.00177 0.00177 2.07866 R16 2.07962 -0.00022 0.00000 -0.00052 -0.00052 2.07911 A1 2.00084 0.00023 0.00000 -0.00627 -0.00640 1.99444 A2 2.12758 0.00025 0.00000 0.00207 0.00162 2.12920 A3 1.52406 -0.00052 0.00000 0.00446 0.00491 1.52897 A4 2.08661 -0.00055 0.00000 0.00245 0.00330 2.08991 A5 1.76812 0.00027 0.00000 0.00048 0.00188 1.77000 A6 1.76078 0.00049 0.00000 -0.00074 -0.00323 1.75755 A7 2.00152 -0.00013 0.00000 0.01889 0.01881 2.02033 A8 2.10666 0.00005 0.00000 -0.01401 -0.01382 2.09284 A9 1.79044 -0.00027 0.00000 -0.00725 -0.00614 1.78429 A10 2.10329 0.00037 0.00000 -0.00588 -0.00581 2.09748 A11 1.57205 -0.00044 0.00000 0.01992 0.01995 1.59200 A12 1.70123 -0.00001 0.00000 -0.00804 -0.00988 1.69135 A13 2.08260 0.00005 0.00000 0.00373 0.00437 2.08696 A14 2.12501 -0.00015 0.00000 -0.00687 -0.00818 2.11684 A15 2.06078 0.00013 0.00000 0.00372 0.00429 2.06507 A16 2.11165 -0.00056 0.00000 0.00208 0.00185 2.11350 A17 2.09401 0.00006 0.00000 -0.00482 -0.00468 2.08933 A18 2.06395 0.00044 0.00000 0.00267 0.00267 2.06662 A19 1.54393 -0.00028 0.00000 0.00143 0.00350 1.54743 A20 1.63756 0.00075 0.00000 -0.06647 -0.06458 1.57297 A21 1.90279 -0.00094 0.00000 0.04101 0.03559 1.93838 A22 2.01346 -0.00022 0.00000 -0.01587 -0.01657 1.99690 A23 2.09332 0.00079 0.00000 0.00959 0.00948 2.10280 A24 2.09196 -0.00035 0.00000 0.01416 0.01516 2.10712 A25 1.91472 0.00132 0.00000 -0.01067 -0.01609 1.89862 A26 1.53685 -0.00093 0.00000 0.05988 0.06285 1.59970 A27 1.61479 -0.00051 0.00000 -0.01474 -0.01289 1.60190 A28 2.11350 -0.00005 0.00000 -0.03162 -0.03188 2.08162 A29 2.08113 -0.00005 0.00000 0.00469 0.00533 2.08646 A30 2.01131 0.00012 0.00000 0.01425 0.01384 2.02515 D1 2.69098 -0.00008 0.00000 0.04123 0.04177 2.73275 D2 -0.63819 0.00011 0.00000 0.04533 0.04529 -0.59290 D3 -0.04154 0.00010 0.00000 0.04768 0.04745 0.00591 D4 2.91247 0.00029 0.00000 0.05178 0.05097 2.96344 D5 -1.95770 -0.00033 0.00000 0.04660 0.04599 -1.91171 D6 0.99632 -0.00014 0.00000 0.05069 0.04951 1.04582 D7 1.44386 -0.00056 0.00000 -0.16139 -0.16105 1.28281 D8 -2.70197 -0.00073 0.00000 -0.17338 -0.17320 -2.87517 D9 -0.69158 -0.00064 0.00000 -0.15691 -0.15699 -0.84858 D10 -2.83919 -0.00042 0.00000 -0.16689 -0.16652 -3.00571 D11 -0.70183 -0.00060 0.00000 -0.17888 -0.17867 -0.88050 D12 1.30855 -0.00050 0.00000 -0.16241 -0.16246 1.14609 D13 -0.68522 -0.00074 0.00000 -0.16434 -0.16346 -0.84868 D14 1.45213 -0.00092 0.00000 -0.17632 -0.17560 1.27653 D15 -2.82067 -0.00082 0.00000 -0.15985 -0.15939 -2.98007 D16 -2.98484 0.00063 0.00000 0.03999 0.04075 -2.94409 D17 -0.02263 0.00034 0.00000 0.03978 0.03998 0.01735 D18 0.57559 -0.00015 0.00000 0.03836 0.03863 0.61422 D19 -2.74539 -0.00044 0.00000 0.03816 0.03786 -2.70753 D20 -1.07406 0.00031 0.00000 0.02085 0.02219 -1.05187 D21 1.88815 0.00002 0.00000 0.02065 0.02142 1.90957 D22 -0.89397 -0.00013 0.00000 -0.14118 -0.14104 -1.03501 D23 1.11874 -0.00037 0.00000 -0.15712 -0.15678 0.96196 D24 -3.01024 -0.00071 0.00000 -0.15930 -0.15975 3.11320 D25 1.11921 -0.00041 0.00000 -0.11756 -0.11739 1.00182 D26 3.13191 -0.00065 0.00000 -0.13351 -0.13313 2.99878 D27 -0.99706 -0.00098 0.00000 -0.13569 -0.13610 -1.13316 D28 -3.05544 -0.00010 0.00000 -0.12109 -0.12108 3.10667 D29 -1.04273 -0.00034 0.00000 -0.13704 -0.13682 -1.17955 D30 1.11148 -0.00068 0.00000 -0.13922 -0.13978 0.97170 D31 -0.01299 -0.00053 0.00000 0.03125 0.03134 0.01835 D32 -2.97821 -0.00021 0.00000 0.03221 0.03284 -2.94537 D33 2.94328 -0.00035 0.00000 0.03532 0.03485 2.97813 D34 -0.02194 -0.00003 0.00000 0.03628 0.03635 0.01441 D35 -0.24243 -0.00039 0.00000 0.16572 0.16653 -0.07590 D36 -1.98802 -0.00009 0.00000 0.11241 0.11377 -1.87425 D37 1.58521 -0.00017 0.00000 0.14244 0.14231 1.72753 D38 -1.97976 0.00020 0.00000 0.13335 0.13414 -1.84562 D39 2.55784 0.00050 0.00000 0.08004 0.08138 2.63922 D40 -0.15212 0.00042 0.00000 0.11007 0.10992 -0.04219 D41 1.61143 -0.00028 0.00000 0.11755 0.11722 1.72865 D42 -0.13416 0.00002 0.00000 0.06424 0.06446 -0.06970 D43 -2.84412 -0.00006 0.00000 0.09427 0.09300 -2.75111 Item Value Threshold Converged? Maximum Force 0.005871 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.253679 0.001800 NO RMS Displacement 0.087016 0.001200 NO Predicted change in Energy=-1.229757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115207 2.389844 2.304885 2 1 0 -0.190626 2.339627 2.900064 3 1 0 -1.508642 3.406938 2.166104 4 6 0 -0.098970 -0.248553 2.245454 5 1 0 0.292202 -1.251362 2.026949 6 1 0 0.526604 0.376630 2.901557 7 6 0 -1.955694 1.308579 2.170958 8 1 0 -3.016188 1.471863 1.919857 9 6 0 -1.458443 0.004054 2.130319 10 1 0 -2.141780 -0.808441 1.835631 11 6 0 0.515205 0.861551 0.526040 12 1 0 1.558068 0.608934 0.767393 13 1 0 0.011160 0.134931 -0.126103 14 6 0 0.076526 2.169871 0.596954 15 1 0 -0.744649 2.497943 -0.057262 16 1 0 0.767469 2.956144 0.935843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100732 0.000000 3 H 1.099333 1.847977 0.000000 4 C 2.827969 2.671253 3.918685 0.000000 5 H 3.913621 3.727017 4.996215 1.098355 0.000000 6 H 2.665444 2.089923 3.723693 1.101212 1.862859 7 C 1.376041 2.170282 2.145459 2.424383 3.409849 8 H 2.145848 3.114101 2.465329 3.402354 4.286358 9 C 2.416666 2.766726 3.403443 1.387529 2.156737 10 H 3.391619 3.853616 4.275454 2.157430 2.481340 11 C 2.856259 2.884250 3.642083 2.136803 2.601319 12 H 3.561169 3.255997 4.380632 2.380278 2.578682 13 H 3.501862 3.749545 4.274348 2.404884 2.576126 14 C 2.094193 2.324759 2.550554 2.932086 3.714329 15 H 2.393478 3.012936 2.520579 3.641791 4.413194 16 H 2.395714 2.270728 2.626298 3.568737 4.372585 6 7 8 9 10 6 H 0.000000 7 C 2.750292 0.000000 8 H 3.835968 1.101981 0.000000 9 C 2.161952 1.396672 2.150657 0.000000 10 H 3.108194 2.151475 2.443660 1.101789 0.000000 11 C 2.424533 3.001822 3.845250 2.684083 3.400511 12 H 2.381709 3.847860 4.795482 3.364935 4.103531 13 H 3.080718 3.243833 3.890781 2.695979 3.061618 14 C 2.954570 2.710947 3.435428 3.065633 3.914786 15 H 3.856250 2.801104 3.181467 3.393301 4.057979 16 H 3.252068 3.414030 4.181798 3.885395 4.842051 11 12 13 14 15 11 C 0.000000 12 H 1.099832 0.000000 13 H 1.098785 1.848226 0.000000 14 C 1.381728 2.158830 2.160571 0.000000 15 H 2.145985 3.090456 2.481897 1.099980 0.000000 16 H 2.149162 2.482503 3.107889 1.100215 1.866201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012455 1.448543 0.506227 2 1 0 0.197899 1.020924 1.498449 3 1 0 0.358444 2.474183 0.368279 4 6 0 -0.736590 -1.285068 0.526481 5 1 0 -0.896305 -2.361893 0.380450 6 1 0 -0.391414 -0.983975 1.527912 7 6 0 -1.032758 0.978873 -0.288682 8 1 0 -1.465876 1.634263 -1.061491 9 6 0 -1.387603 -0.371970 -0.290629 10 1 0 -2.075311 -0.732156 -1.072462 11 6 0 1.221018 -1.003901 -0.282620 12 1 0 1.601498 -1.725487 0.455065 13 1 0 0.896008 -1.452942 -1.231334 14 6 0 1.597138 0.324285 -0.222402 15 1 0 1.632174 0.915836 -1.149115 16 1 0 2.250382 0.666681 0.594000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3823972 3.8743228 2.4685138 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 142.3186381621 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) = 0.112290459909 A.U. after 15 cycles Convg = 0.3013D-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 0.005028784 0.008340552 0.000359524 2 1 -0.000682080 -0.000663981 0.002222691 3 1 -0.000178778 0.000524496 0.000113454 4 6 -0.008116757 0.003275046 -0.000853515 5 1 0.000548447 0.000702254 0.000121602 6 1 0.001447907 -0.000617373 -0.002410928 7 6 -0.004685409 -0.006433597 -0.000679638 8 1 -0.000287891 -0.000114194 0.000225176 9 6 0.004981655 -0.002137058 0.000678859 10 1 0.000243936 -0.000051825 0.000119555 11 6 0.003813542 -0.005165532 0.001554335 12 1 0.000528420 0.000839070 0.000802658 13 1 -0.000770049 0.000846006 -0.001364727 14 6 -0.001235906 -0.001380472 -0.000831949 15 1 -0.000210035 0.001230773 0.000763440 16 1 -0.000425784 0.000805835 -0.000820537 ------------------------------------------------------------------- Cartesian Forces: Max 0.008340552 RMS 0.002652317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007905443 RMS 0.001318092 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 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09936 -0.00010 0.00658 0.00890 0.01483 Eigenvalues --- 0.01662 0.01911 0.02362 0.02657 0.02811 Eigenvalues --- 0.03518 0.03583 0.04265 0.04416 0.04672 Eigenvalues --- 0.04810 0.05357 0.05480 0.06478 0.06901 Eigenvalues --- 0.07238 0.08447 0.08612 0.09298 0.09803 Eigenvalues --- 0.10917 0.16959 0.20195 0.26715 0.38230 Eigenvalues --- 0.38434 0.38631 0.39165 0.39758 0.41245 Eigenvalues --- 0.41385 0.42100 0.43052 0.44952 0.49652 Eigenvalues --- 0.54819 0.76382 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 R10 1 0.60682 0.55320 -0.17035 0.16009 0.15818 D1 D19 R3 D2 D18 1 0.15580 -0.14380 -0.13645 0.13520 -0.13002 RFO step: Lambda0=2.089849675D-05 Lambda=-2.57601181D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.08732663 RMS(Int)= 0.00676591 Iteration 2 RMS(Cart)= 0.00740971 RMS(Int)= 0.00178441 Iteration 3 RMS(Cart)= 0.00005061 RMS(Int)= 0.00178353 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00178353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 0.00066 0.00000 0.00005 0.00005 2.08013 R2 2.07744 0.00053 0.00000 -0.00603 -0.00603 2.07141 R3 2.60034 0.00791 0.00000 0.02615 0.02650 2.62684 R4 3.95745 0.00143 0.00000 0.12820 0.12768 4.08513 R5 2.07559 -0.00047 0.00000 0.00180 0.00180 2.07739 R6 2.08099 -0.00096 0.00000 0.00005 0.00005 2.08104 R7 2.62205 -0.00480 0.00000 -0.05621 -0.05712 2.56493 R8 4.03797 -0.00154 0.00000 -0.07828 -0.07741 3.96056 R9 2.08244 0.00021 0.00000 -0.00173 -0.00173 2.08071 R10 2.63933 0.00046 0.00000 0.01929 0.01873 2.65805 R11 2.08208 -0.00015 0.00000 0.00007 0.00007 2.08215 R12 2.07838 0.00048 0.00000 -0.00137 -0.00137 2.07701 R13 2.07640 0.00060 0.00000 0.00417 0.00417 2.08058 R14 2.61109 0.00267 0.00000 -0.01161 -0.01099 2.60010 R15 2.07866 0.00007 0.00000 0.00055 0.00055 2.07921 R16 2.07911 0.00006 0.00000 -0.00504 -0.00504 2.07407 A1 1.99444 0.00010 0.00000 0.02673 0.02584 2.02027 A2 2.12920 -0.00124 0.00000 -0.05565 -0.05255 2.07665 A3 1.52897 0.00150 0.00000 0.07700 0.07210 1.60108 A4 2.08991 0.00074 0.00000 0.04769 0.04460 2.13452 A5 1.77000 0.00080 0.00000 0.00268 0.00723 1.77723 A6 1.75755 -0.00130 0.00000 -0.12349 -0.12525 1.63230 A7 2.02033 -0.00048 0.00000 -0.01758 -0.01799 2.00234 A8 2.09284 -0.00057 0.00000 0.01744 0.01696 2.10980 A9 1.78429 -0.00129 0.00000 -0.00396 -0.00212 1.78217 A10 2.09748 0.00134 0.00000 -0.00105 0.00024 2.09773 A11 1.59200 -0.00217 0.00000 -0.03277 -0.03256 1.55944 A12 1.69135 0.00270 0.00000 0.03626 0.03254 1.72390 A13 2.08696 0.00081 0.00000 0.00810 0.00715 2.09412 A14 2.11684 -0.00091 0.00000 -0.00834 -0.00614 2.11070 A15 2.06507 0.00013 0.00000 -0.00439 -0.00627 2.05879 A16 2.11350 0.00048 0.00000 0.01020 0.01066 2.12416 A17 2.08933 -0.00065 0.00000 0.01044 0.00954 2.09887 A18 2.06662 0.00013 0.00000 -0.01293 -0.01382 2.05280 A19 1.54743 0.00129 0.00000 0.06484 0.06634 1.61377 A20 1.57297 0.00079 0.00000 -0.00767 -0.00776 1.56521 A21 1.93838 -0.00155 0.00000 -0.04216 -0.04644 1.89194 A22 1.99690 0.00080 0.00000 0.02666 0.02637 2.02326 A23 2.10280 -0.00033 0.00000 0.00677 0.00717 2.10998 A24 2.10712 -0.00056 0.00000 -0.03533 -0.03525 2.07188 A25 1.89862 0.00122 0.00000 0.05292 0.04703 1.94566 A26 1.59970 -0.00039 0.00000 -0.06951 -0.06748 1.53222 A27 1.60190 -0.00105 0.00000 -0.06627 -0.06452 1.53738 A28 2.08162 0.00041 0.00000 0.01026 0.01230 2.09392 A29 2.08646 0.00035 0.00000 0.06226 0.06150 2.14796 A30 2.02515 -0.00075 0.00000 -0.04133 -0.04564 1.97951 D1 2.73275 -0.00130 0.00000 0.06938 0.06803 2.80078 D2 -0.59290 -0.00110 0.00000 0.03949 0.03648 -0.55642 D3 0.00591 -0.00021 0.00000 0.00933 0.00787 0.01378 D4 2.96344 -0.00002 0.00000 -0.02056 -0.02368 2.93977 D5 -1.91171 -0.00061 0.00000 0.07009 0.06895 -1.84276 D6 1.04582 -0.00042 0.00000 0.04020 0.03740 1.08322 D7 1.28281 -0.00046 0.00000 -0.20523 -0.20754 1.07527 D8 -2.87517 0.00012 0.00000 -0.21021 -0.21266 -3.08783 D9 -0.84858 -0.00070 0.00000 -0.25815 -0.25777 -1.10635 D10 -3.00571 -0.00002 0.00000 -0.16221 -0.16412 3.11335 D11 -0.88050 0.00056 0.00000 -0.16720 -0.16925 -1.04975 D12 1.14609 -0.00026 0.00000 -0.21513 -0.21436 0.93174 D13 -0.84868 0.00060 0.00000 -0.15507 -0.15614 -1.00482 D14 1.27653 0.00118 0.00000 -0.16005 -0.16127 1.11526 D15 -2.98007 0.00036 0.00000 -0.20799 -0.20637 3.09675 D16 -2.94409 -0.00007 0.00000 -0.05582 -0.05403 -2.99811 D17 0.01735 -0.00027 0.00000 -0.00705 -0.00701 0.01034 D18 0.61422 -0.00075 0.00000 -0.04848 -0.04764 0.56658 D19 -2.70753 -0.00095 0.00000 0.00030 -0.00062 -2.70815 D20 -1.05187 -0.00005 0.00000 -0.03154 -0.02891 -1.08077 D21 1.90957 -0.00025 0.00000 0.01723 0.01811 1.92768 D22 -1.03501 0.00016 0.00000 -0.05497 -0.05533 -1.09034 D23 0.96196 0.00093 0.00000 -0.02864 -0.02884 0.93312 D24 3.11320 0.00028 0.00000 -0.08185 -0.08060 3.03261 D25 1.00182 -0.00106 0.00000 -0.08193 -0.08197 0.91984 D26 2.99878 -0.00029 0.00000 -0.05560 -0.05548 2.94330 D27 -1.13316 -0.00094 0.00000 -0.10882 -0.10724 -1.24040 D28 3.10667 0.00022 0.00000 -0.08452 -0.08420 3.02248 D29 -1.17955 0.00099 0.00000 -0.05820 -0.05771 -1.23726 D30 0.97170 0.00035 0.00000 -0.11141 -0.10946 0.86223 D31 0.01835 -0.00124 0.00000 -0.04477 -0.04652 -0.02817 D32 -2.94537 -0.00097 0.00000 -0.09524 -0.09463 -3.03999 D33 2.97813 -0.00098 0.00000 -0.07301 -0.07607 2.90206 D34 0.01441 -0.00070 0.00000 -0.12347 -0.12418 -0.10977 D35 -0.07590 0.00118 0.00000 0.16815 0.16692 0.09102 D36 -1.87425 0.00068 0.00000 0.21498 0.21443 -1.65982 D37 1.72753 0.00085 0.00000 0.15072 0.14930 1.87682 D38 -1.84562 0.00076 0.00000 0.11105 0.11130 -1.73431 D39 2.63922 0.00025 0.00000 0.15788 0.15882 2.79803 D40 -0.04219 0.00043 0.00000 0.09362 0.09368 0.05149 D41 1.72865 0.00081 0.00000 0.10970 0.10957 1.83822 D42 -0.06970 0.00030 0.00000 0.15654 0.15708 0.08738 D43 -2.75111 0.00048 0.00000 0.09227 0.09195 -2.65916 Item Value Threshold Converged? Maximum Force 0.007905 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.337958 0.001800 NO RMS Displacement 0.090421 0.001200 NO Predicted change in Energy=-2.150564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093486 2.425524 2.389074 2 1 0 -0.199704 2.272246 3.013032 3 1 0 -1.416552 3.465862 2.267204 4 6 0 -0.122544 -0.231640 2.205937 5 1 0 0.267993 -1.241399 2.015286 6 1 0 0.512060 0.392916 2.853962 7 6 0 -1.944378 1.351355 2.155778 8 1 0 -2.978907 1.530757 1.824248 9 6 0 -1.447285 0.037504 2.083914 10 1 0 -2.152071 -0.760423 1.799989 11 6 0 0.574382 0.831264 0.539482 12 1 0 1.625684 0.657540 0.808956 13 1 0 0.116897 0.080326 -0.123078 14 6 0 0.035789 2.096876 0.575258 15 1 0 -0.883592 2.319103 0.013166 16 1 0 0.622750 2.990740 0.822436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100757 0.000000 3 H 1.096142 1.860564 0.000000 4 C 2.834923 2.631881 3.917873 0.000000 5 H 3.929334 3.682382 5.005943 1.099310 0.000000 6 H 2.631615 2.015885 3.675164 1.101239 1.853087 7 C 1.390066 2.151003 2.182236 2.414015 3.411260 8 H 2.162047 3.112392 2.526222 3.377949 4.273605 9 C 2.433297 2.722828 3.433392 1.357301 2.140673 10 H 3.408501 3.805297 4.315178 2.136208 2.476772 11 C 2.957100 2.965482 3.726923 2.095840 2.562772 12 H 3.607828 3.285918 4.389574 2.408007 2.627646 13 H 3.643609 3.839262 4.418911 2.361984 2.518409 14 C 2.161758 2.455392 2.616505 2.847134 3.643032 15 H 2.387534 3.077189 2.584530 3.448729 4.244032 16 H 2.391504 2.447728 2.543983 3.585146 4.411320 6 7 8 9 10 6 H 0.000000 7 C 2.727665 0.000000 8 H 3.813377 1.101066 0.000000 9 C 2.135023 1.406581 2.154785 0.000000 10 H 3.088469 2.151587 2.435929 1.101827 0.000000 11 C 2.356449 3.037608 3.842627 2.665044 3.399395 12 H 2.343551 3.878227 4.795371 3.384242 4.155020 13 H 3.019376 3.325290 3.934442 2.705422 3.090834 14 C 2.884927 2.641005 3.311928 2.952383 3.801428 15 H 3.705154 2.579262 2.879558 3.132322 3.779584 16 H 3.299704 3.324986 4.013367 3.820729 4.767228 11 12 13 14 15 11 C 0.000000 12 H 1.099105 0.000000 13 H 1.100993 1.865021 0.000000 14 C 1.375913 2.157329 2.135586 0.000000 15 H 2.148573 3.112963 2.455945 1.100270 0.000000 16 H 2.178472 2.539661 3.101676 1.097548 1.837139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995159 1.121582 0.547524 2 1 0 -0.605517 0.846363 1.539542 3 1 0 -1.327757 2.160272 0.437857 4 6 0 0.254251 -1.423032 0.520991 5 1 0 0.815509 -2.363638 0.427554 6 1 0 0.315290 -0.946721 1.512016 7 6 0 -1.407285 0.114448 -0.317413 8 1 0 -2.081175 0.350525 -1.155558 9 6 0 -0.786370 -1.147614 -0.305760 10 1 0 -1.088420 -1.872593 -1.078544 11 6 0 1.625615 -0.017986 -0.212325 12 1 0 2.347698 -0.234937 0.587400 13 1 0 1.733465 -0.612711 -1.132573 14 6 0 0.998122 1.204348 -0.285051 15 1 0 0.543187 1.533250 -1.231335 16 1 0 1.212672 2.029713 0.405856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3448395 3.9327693 2.5055902 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 142.5981484878 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) = 0.114356714500 A.U. after 16 cycles Convg = 0.2117D-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 -0.010783939 -0.018360227 0.001081912 2 1 0.001542076 0.003424205 -0.002167329 3 1 -0.001602355 -0.001156214 -0.000157832 4 6 0.020742606 -0.008308879 0.010369323 5 1 0.000367244 -0.000041569 -0.000662092 6 1 0.003485808 -0.000529566 -0.000338059 7 6 0.008070583 0.012557884 0.001217994 8 1 -0.000335270 0.000359805 0.001741980 9 6 -0.028539891 0.005415664 0.002411257 10 1 -0.000260987 -0.000129278 -0.002294126 11 6 0.001077377 0.005268350 -0.006195708 12 1 -0.000048156 -0.000014031 0.000243101 13 1 0.001557399 -0.001270430 0.000024015 14 6 0.001206369 0.005214140 -0.005237655 15 1 0.000353622 -0.000657132 -0.002536510 16 1 0.003167514 -0.001772723 0.002499730 ------------------------------------------------------------------- Cartesian Forces: Max 0.028539891 RMS 0.006972767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025991894 RMS 0.003758095 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 9 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09699 -0.00271 0.00384 0.00932 0.01481 Eigenvalues --- 0.01718 0.01825 0.02344 0.02722 0.03163 Eigenvalues --- 0.03540 0.03757 0.04169 0.04487 0.04736 Eigenvalues --- 0.04977 0.05322 0.05467 0.06450 0.07004 Eigenvalues --- 0.07975 0.08370 0.08589 0.09304 0.09985 Eigenvalues --- 0.10798 0.17049 0.20088 0.27771 0.38430 Eigenvalues --- 0.38483 0.39080 0.39338 0.39776 0.41263 Eigenvalues --- 0.41551 0.42104 0.43813 0.45508 0.49769 Eigenvalues --- 0.56794 0.76366 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D1 D43 1 0.57982 0.55809 0.18657 0.17584 -0.17365 R10 D19 D18 D2 R7 1 0.16649 -0.15162 -0.14587 0.13638 -0.13460 RFO step: Lambda0=4.567873005D-04 Lambda=-4.99354255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08524091 RMS(Int)= 0.02077144 Iteration 2 RMS(Cart)= 0.01794923 RMS(Int)= 0.00232523 Iteration 3 RMS(Cart)= 0.00059578 RMS(Int)= 0.00222666 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00222665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08013 -0.00045 0.00000 0.00006 0.00006 2.08018 R2 2.07141 -0.00061 0.00000 0.00334 0.00334 2.07475 R3 2.62684 -0.01398 0.00000 -0.01398 -0.01197 2.61488 R4 4.08513 0.00582 0.00000 -0.08249 -0.08307 4.00206 R5 2.07739 0.00028 0.00000 -0.00134 -0.00134 2.07606 R6 2.08104 0.00151 0.00000 -0.00314 -0.00314 2.07790 R7 2.56493 0.02599 0.00000 0.00639 0.00539 2.57031 R8 3.96056 0.00863 0.00000 0.10446 0.10419 4.06475 R9 2.08071 -0.00015 0.00000 -0.00246 -0.00246 2.07826 R10 2.65805 -0.00182 0.00000 0.01588 0.01686 2.67491 R11 2.08215 0.00085 0.00000 -0.00152 -0.00152 2.08063 R12 2.07701 0.00002 0.00000 -0.00123 -0.00123 2.07578 R13 2.08058 0.00020 0.00000 -0.00567 -0.00567 2.07491 R14 2.60010 0.00081 0.00000 -0.01018 -0.01091 2.58919 R15 2.07921 0.00087 0.00000 -0.00342 -0.00342 2.07579 R16 2.07407 0.00081 0.00000 0.00342 0.00342 2.07749 A1 2.02027 0.00008 0.00000 0.00668 0.00684 2.02711 A2 2.07665 0.00295 0.00000 0.01615 0.01773 2.09439 A3 1.60108 -0.00462 0.00000 -0.04624 -0.04805 1.55303 A4 2.13452 -0.00351 0.00000 -0.03610 -0.03891 2.09561 A5 1.77723 -0.00232 0.00000 0.01743 0.01815 1.79538 A6 1.63230 0.00826 0.00000 0.06604 0.06882 1.70113 A7 2.00234 -0.00086 0.00000 0.04911 0.04901 2.05135 A8 2.10980 0.00097 0.00000 -0.04444 -0.04386 2.06594 A9 1.78217 -0.00026 0.00000 0.00622 0.00563 1.78781 A10 2.09773 0.00027 0.00000 0.00096 0.00065 2.09837 A11 1.55944 -0.00158 0.00000 -0.00854 -0.00738 1.55206 A12 1.72390 0.00069 0.00000 -0.00622 -0.00780 1.71609 A13 2.09412 -0.00095 0.00000 0.02724 0.01496 2.10908 A14 2.11070 0.00058 0.00000 0.00338 -0.00192 2.10878 A15 2.05879 0.00044 0.00000 0.01763 0.00551 2.06431 A16 2.12416 -0.00430 0.00000 0.00274 0.00416 2.12833 A17 2.09887 0.00234 0.00000 -0.00581 -0.00670 2.09217 A18 2.05280 0.00182 0.00000 0.00217 0.00160 2.05439 A19 1.61377 -0.00234 0.00000 -0.01537 -0.01582 1.59795 A20 1.56521 0.00186 0.00000 -0.05192 -0.05179 1.51343 A21 1.89194 0.00022 0.00000 0.06888 0.06672 1.95867 A22 2.02326 -0.00066 0.00000 -0.04268 -0.04342 1.97984 A23 2.10998 0.00119 0.00000 -0.00356 -0.00317 2.10681 A24 2.07188 -0.00047 0.00000 0.04089 0.04131 2.11319 A25 1.94566 -0.00255 0.00000 -0.06552 -0.06838 1.87727 A26 1.53222 0.00086 0.00000 0.13679 0.13720 1.66942 A27 1.53738 0.00278 0.00000 0.00872 0.00739 1.54477 A28 2.09392 0.00010 0.00000 -0.02107 -0.01824 2.07568 A29 2.14796 -0.00202 0.00000 -0.04524 -0.04761 2.10034 A30 1.97951 0.00177 0.00000 0.04479 0.04170 2.02121 D1 2.80078 -0.00049 0.00000 -0.25423 -0.25542 2.54536 D2 -0.55642 0.00001 0.00000 0.01017 0.00956 -0.54686 D3 0.01378 0.00104 0.00000 -0.21198 -0.21295 -0.19916 D4 2.93977 0.00154 0.00000 0.05242 0.05203 2.99179 D5 -1.84276 -0.00087 0.00000 -0.26873 -0.26925 -2.11201 D6 1.08322 -0.00037 0.00000 -0.00433 -0.00428 1.07895 D7 1.07527 0.00113 0.00000 -0.03459 -0.03489 1.04038 D8 -3.08783 0.00112 0.00000 -0.01055 -0.01239 -3.10022 D9 -1.10635 0.00269 0.00000 0.02656 0.02700 -1.07934 D10 3.11335 -0.00026 0.00000 -0.03683 -0.03764 3.07572 D11 -1.04975 -0.00028 0.00000 -0.01279 -0.01514 -1.06489 D12 0.93174 0.00129 0.00000 0.02432 0.02425 0.95599 D13 -1.00482 -0.00200 0.00000 -0.05133 -0.05152 -1.05635 D14 1.11526 -0.00201 0.00000 -0.02729 -0.02903 1.08624 D15 3.09675 -0.00044 0.00000 0.00982 0.01037 3.10711 D16 -2.99811 0.00098 0.00000 0.07079 0.07053 -2.92759 D17 0.01034 -0.00010 0.00000 0.06282 0.06241 0.07275 D18 0.56658 0.00012 0.00000 0.04369 0.04323 0.60981 D19 -2.70815 -0.00095 0.00000 0.03572 0.03511 -2.67304 D20 -1.08077 0.00151 0.00000 0.05723 0.05639 -1.02438 D21 1.92768 0.00044 0.00000 0.04925 0.04828 1.97596 D22 -1.09034 -0.00017 0.00000 -0.14083 -0.14136 -1.23170 D23 0.93312 -0.00078 0.00000 -0.18612 -0.18579 0.74732 D24 3.03261 -0.00053 0.00000 -0.14925 -0.14991 2.88270 D25 0.91984 -0.00144 0.00000 -0.09185 -0.09222 0.82762 D26 2.94330 -0.00205 0.00000 -0.13714 -0.13666 2.80664 D27 -1.24040 -0.00180 0.00000 -0.10026 -0.10077 -1.34117 D28 3.02248 -0.00139 0.00000 -0.09282 -0.09334 2.92913 D29 -1.23726 -0.00199 0.00000 -0.13811 -0.13778 -1.37503 D30 0.86223 -0.00174 0.00000 -0.10124 -0.10189 0.76034 D31 -0.02817 0.00063 0.00000 0.06321 0.06239 0.03422 D32 -3.03999 0.00162 0.00000 0.07157 0.07096 -2.96904 D33 2.90206 0.00096 0.00000 0.32362 0.32189 -3.05924 D34 -0.10977 0.00195 0.00000 0.33198 0.33045 0.22068 D35 0.09102 -0.00333 0.00000 0.08753 0.08494 0.17596 D36 -1.65982 -0.00279 0.00000 -0.03108 -0.03226 -1.69209 D37 1.87682 -0.00271 0.00000 0.02503 0.02414 1.90096 D38 -1.73431 -0.00112 0.00000 0.06026 0.05901 -1.67531 D39 2.79803 -0.00057 0.00000 -0.05836 -0.05820 2.73984 D40 0.05149 -0.00049 0.00000 -0.00224 -0.00180 0.04969 D41 1.83822 -0.00113 0.00000 0.08437 0.08334 1.92156 D42 0.08738 -0.00058 0.00000 -0.03425 -0.03386 0.05352 D43 -2.65916 -0.00050 0.00000 0.02187 0.02254 -2.63663 Item Value Threshold Converged? Maximum Force 0.025992 0.000450 NO RMS Force 0.003758 0.000300 NO Maximum Displacement 0.559611 0.001800 NO RMS Displacement 0.097152 0.001200 NO Predicted change in Energy=-3.472203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071584 2.409988 2.320902 2 1 0 -0.140093 2.268320 2.890099 3 1 0 -1.432856 3.443079 2.233634 4 6 0 -0.153608 -0.280363 2.213942 5 1 0 0.179272 -1.293222 1.948929 6 1 0 0.482151 0.301164 2.897100 7 6 0 -1.948380 1.352500 2.154579 8 1 0 -3.034655 1.520792 2.120382 9 6 0 -1.473572 0.020891 2.083741 10 1 0 -2.188043 -0.762230 1.786243 11 6 0 0.597370 0.896866 0.577833 12 1 0 1.632847 0.767514 0.920844 13 1 0 0.251011 0.088734 -0.079853 14 6 0 0.026395 2.141445 0.529981 15 1 0 -0.823940 2.310334 -0.144570 16 1 0 0.614721 3.032741 0.790856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100786 0.000000 3 H 1.097911 1.866076 0.000000 4 C 2.844663 2.636883 3.937115 0.000000 5 H 3.926419 3.697617 5.011243 1.098601 0.000000 6 H 2.682021 2.063235 3.738859 1.099576 1.879582 7 C 1.383733 2.156297 2.154654 2.427132 3.401329 8 H 2.164376 3.087029 2.504750 3.399021 4.275207 9 C 2.434261 2.734834 3.425711 1.360151 2.115883 10 H 3.405188 3.820579 4.295938 2.134021 2.431584 11 C 2.848375 2.787708 3.653313 2.150974 2.617479 12 H 3.460034 3.045275 4.275582 2.441633 2.723320 13 H 3.591811 3.704615 4.408997 2.358271 2.455790 14 C 2.117799 2.369383 2.593472 2.955212 3.719371 15 H 2.479881 3.111049 2.703654 3.567020 4.286582 16 H 2.360612 2.358157 2.538219 3.686754 4.499411 6 7 8 9 10 6 H 0.000000 7 C 2.750296 0.000000 8 H 3.802461 1.099765 0.000000 9 C 2.136577 1.415501 2.165185 0.000000 10 H 3.081354 2.159905 2.457761 1.101022 0.000000 11 C 2.397318 3.028956 3.995040 2.706270 3.459968 12 H 2.333917 3.832688 4.877693 3.399944 4.205738 13 H 2.993459 3.380401 4.205642 2.767658 3.186760 14 C 3.032755 2.676096 3.504941 3.026685 3.861768 15 H 3.872259 2.732745 3.261999 3.260206 3.876785 16 H 3.451862 3.354465 4.167922 3.886356 4.821626 11 12 13 14 15 11 C 0.000000 12 H 1.098453 0.000000 13 H 1.097994 1.836193 0.000000 14 C 1.370139 2.149685 2.153130 0.000000 15 H 2.130700 3.090502 2.468849 1.098459 0.000000 16 H 2.146542 2.486911 3.091535 1.099359 1.861891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094262 1.443553 0.542729 2 1 0 0.126965 0.953904 1.503475 3 1 0 0.200872 2.497626 0.457676 4 6 0 -0.683508 -1.338787 0.483742 5 1 0 -0.783001 -2.412666 0.274433 6 1 0 -0.386012 -1.044543 1.500592 7 6 0 -1.075858 0.929367 -0.286003 8 1 0 -1.698802 1.594162 -0.902018 9 6 0 -1.343508 -0.460235 -0.317854 10 1 0 -2.012268 -0.834788 -1.108247 11 6 0 1.319606 -0.921306 -0.179532 12 1 0 1.747334 -1.483250 0.661817 13 1 0 1.093323 -1.547293 -1.052760 14 6 0 1.551628 0.422372 -0.313606 15 1 0 1.458399 0.881108 -1.307327 16 1 0 2.208607 0.945953 0.395500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3639616 3.8680681 2.4567776 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 142.2329821265 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) = 0.115435562678 A.U. after 15 cycles Convg = 0.8443D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010104594 -0.008237344 -0.000210729 2 1 0.001547784 0.002441720 -0.002044650 3 1 0.000754834 0.000061658 0.000321479 4 6 0.010538976 -0.005454761 0.005075872 5 1 0.004715627 0.000424919 0.001633656 6 1 0.004331760 -0.001006005 -0.002458374 7 6 0.006109428 -0.007778738 0.017340671 8 1 0.000701436 0.001539314 -0.009306177 9 6 -0.024129505 0.016668749 -0.001156476 10 1 -0.001259898 0.000143699 -0.001762868 11 6 0.009366728 -0.006187745 -0.007641988 12 1 0.000660073 0.000507870 0.003233687 13 1 -0.002615484 -0.000559682 -0.001310029 14 6 0.002282799 0.004058983 -0.004388389 15 1 -0.002542107 0.002230045 0.002006034 16 1 -0.000357858 0.001147318 0.000668281 ------------------------------------------------------------------- Cartesian Forces: Max 0.024129505 RMS 0.006483285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022049235 RMS 0.003362138 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09648 0.00142 0.00819 0.01277 0.01536 Eigenvalues --- 0.01720 0.01960 0.02365 0.02731 0.03159 Eigenvalues --- 0.03558 0.03782 0.04266 0.04475 0.04754 Eigenvalues --- 0.05025 0.05362 0.05489 0.06483 0.07040 Eigenvalues --- 0.07998 0.08447 0.08556 0.09420 0.10027 Eigenvalues --- 0.10852 0.17061 0.20310 0.27936 0.38433 Eigenvalues --- 0.38485 0.39096 0.39390 0.39771 0.41270 Eigenvalues --- 0.41556 0.42105 0.43905 0.45651 0.49803 Eigenvalues --- 0.56836 0.76477 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 R10 1 0.58610 0.55350 0.18224 -0.17327 0.17162 D1 D19 D18 R7 D2 1 0.16027 -0.15095 -0.14529 -0.14317 0.13820 RFO step: Lambda0=1.053561103D-04 Lambda=-6.38162550D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03542051 RMS(Int)= 0.00193441 Iteration 2 RMS(Cart)= 0.00155473 RMS(Int)= 0.00089494 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00089493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08018 -0.00006 0.00000 0.00140 0.00140 2.08158 R2 2.07475 -0.00022 0.00000 0.00078 0.00078 2.07553 R3 2.61488 -0.00578 0.00000 -0.00419 -0.00384 2.61104 R4 4.00206 0.00465 0.00000 -0.01163 -0.01213 3.98993 R5 2.07606 0.00064 0.00000 -0.00058 -0.00058 2.07548 R6 2.07790 0.00045 0.00000 0.00089 0.00089 2.07879 R7 2.57031 0.02205 0.00000 0.06141 0.06136 2.63167 R8 4.06475 0.00427 0.00000 -0.05573 -0.05547 4.00928 R9 2.07826 -0.00017 0.00000 0.00297 0.00297 2.08123 R10 2.67491 -0.01128 0.00000 -0.05500 -0.05470 2.62021 R11 2.08063 0.00119 0.00000 0.00134 0.00134 2.08198 R12 2.07578 0.00157 0.00000 0.00201 0.00201 2.07779 R13 2.07491 0.00202 0.00000 0.00335 0.00335 2.07825 R14 2.58919 0.00795 0.00000 0.02622 0.02596 2.61515 R15 2.07579 0.00108 0.00000 0.00270 0.00270 2.07849 R16 2.07749 0.00090 0.00000 0.00274 0.00274 2.08023 A1 2.02711 -0.00080 0.00000 -0.02086 -0.02083 2.00629 A2 2.09439 0.00167 0.00000 0.01895 0.01911 2.11350 A3 1.55303 -0.00205 0.00000 0.00080 -0.00016 1.55287 A4 2.09561 -0.00071 0.00000 -0.00037 -0.00068 2.09493 A5 1.79538 -0.00225 0.00000 -0.01665 -0.01662 1.77876 A6 1.70113 0.00385 0.00000 0.02198 0.02266 1.72379 A7 2.05135 -0.00283 0.00000 -0.03839 -0.03872 2.01262 A8 2.06594 0.00287 0.00000 0.01927 0.01935 2.08529 A9 1.78781 -0.00205 0.00000 -0.01888 -0.01972 1.76809 A10 2.09837 0.00084 0.00000 0.01859 0.01874 2.11711 A11 1.55206 -0.00122 0.00000 -0.01565 -0.01567 1.53639 A12 1.71609 0.00076 0.00000 0.03367 0.03348 1.74957 A13 2.10908 -0.00133 0.00000 -0.01715 -0.02171 2.08737 A14 2.10878 0.00142 0.00000 0.00484 0.00245 2.11123 A15 2.06431 0.00009 0.00000 0.01929 0.01431 2.07862 A16 2.12833 -0.00080 0.00000 -0.01500 -0.01393 2.11440 A17 2.09217 0.00115 0.00000 -0.00676 -0.00752 2.08465 A18 2.05439 -0.00044 0.00000 0.01874 0.01813 2.07252 A19 1.59795 -0.00023 0.00000 0.00649 0.00571 1.60366 A20 1.51343 0.00311 0.00000 0.04678 0.04665 1.56008 A21 1.95867 -0.00419 0.00000 -0.03939 -0.03976 1.91890 A22 1.97984 0.00104 0.00000 0.03971 0.03938 2.01923 A23 2.10681 0.00131 0.00000 -0.01664 -0.01696 2.08985 A24 2.11319 -0.00155 0.00000 -0.02319 -0.02264 2.09055 A25 1.87727 0.00122 0.00000 0.03044 0.02965 1.90693 A26 1.66942 -0.00359 0.00000 -0.04971 -0.04949 1.61993 A27 1.54477 0.00035 0.00000 0.00787 0.00816 1.55293 A28 2.07568 0.00163 0.00000 0.01448 0.01519 2.09086 A29 2.10034 0.00009 0.00000 -0.00192 -0.00247 2.09788 A30 2.02121 -0.00098 0.00000 -0.00929 -0.00943 2.01178 D1 2.54536 0.00326 0.00000 0.11767 0.11640 2.66177 D2 -0.54686 -0.00104 0.00000 -0.05156 -0.05115 -0.59802 D3 -0.19916 0.00298 0.00000 0.12888 0.12799 -0.07118 D4 2.99179 -0.00132 0.00000 -0.04035 -0.03957 2.95222 D5 -2.11201 0.00339 0.00000 0.13455 0.13327 -1.97874 D6 1.07895 -0.00090 0.00000 -0.03467 -0.03428 1.04466 D7 1.04038 0.00116 0.00000 0.05021 0.05016 1.09054 D8 -3.10022 0.00176 0.00000 0.05399 0.05383 -3.04639 D9 -1.07934 0.00074 0.00000 0.04449 0.04441 -1.03494 D10 3.07572 -0.00038 0.00000 0.02734 0.02727 3.10299 D11 -1.06489 0.00022 0.00000 0.03113 0.03094 -1.03395 D12 0.95599 -0.00080 0.00000 0.02162 0.02152 0.97751 D13 -1.05635 -0.00045 0.00000 0.02973 0.02939 -1.02696 D14 1.08624 0.00015 0.00000 0.03352 0.03306 1.11929 D15 3.10711 -0.00087 0.00000 0.02402 0.02364 3.13075 D16 -2.92759 -0.00006 0.00000 -0.02024 -0.02068 -2.94827 D17 0.07275 -0.00083 0.00000 -0.04432 -0.04466 0.02809 D18 0.60981 -0.00188 0.00000 -0.01009 -0.01015 0.59966 D19 -2.67304 -0.00265 0.00000 -0.03417 -0.03412 -2.70716 D20 -1.02438 -0.00105 0.00000 -0.01514 -0.01578 -1.04016 D21 1.97596 -0.00182 0.00000 -0.03921 -0.03975 1.93621 D22 -1.23170 0.00107 0.00000 0.02194 0.02157 -1.21013 D23 0.74732 0.00214 0.00000 0.06161 0.06167 0.80899 D24 2.88270 0.00102 0.00000 0.04958 0.04922 2.93191 D25 0.82762 -0.00233 0.00000 -0.02310 -0.02310 0.80453 D26 2.80664 -0.00126 0.00000 0.01656 0.01701 2.82365 D27 -1.34117 -0.00238 0.00000 0.00453 0.00455 -1.33662 D28 2.92913 -0.00163 0.00000 -0.00460 -0.00456 2.92458 D29 -1.37503 -0.00056 0.00000 0.03507 0.03555 -1.33949 D30 0.76034 -0.00168 0.00000 0.02303 0.02310 0.78343 D31 0.03422 0.00012 0.00000 0.00310 0.00322 0.03744 D32 -2.96904 0.00075 0.00000 0.02858 0.02900 -2.94004 D33 -3.05924 -0.00403 0.00000 -0.16088 -0.16251 3.06143 D34 0.22068 -0.00340 0.00000 -0.13540 -0.13674 0.08395 D35 0.17596 -0.00289 0.00000 -0.03465 -0.03467 0.14129 D36 -1.69209 -0.00005 0.00000 -0.00044 -0.00048 -1.69256 D37 1.90096 -0.00165 0.00000 -0.00624 -0.00641 1.89454 D38 -1.67531 -0.00028 0.00000 -0.00423 -0.00437 -1.67968 D39 2.73984 0.00256 0.00000 0.02999 0.02982 2.76966 D40 0.04969 0.00097 0.00000 0.02419 0.02388 0.07358 D41 1.92156 -0.00260 0.00000 -0.01388 -0.01371 1.90785 D42 0.05352 0.00024 0.00000 0.02034 0.02048 0.07400 D43 -2.63663 -0.00135 0.00000 0.01454 0.01455 -2.62208 Item Value Threshold Converged? Maximum Force 0.022049 0.000450 NO RMS Force 0.003362 0.000300 NO Maximum Displacement 0.166964 0.001800 NO RMS Displacement 0.035407 0.001200 NO Predicted change in Energy=-3.635311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083163 2.395793 2.329086 2 1 0 -0.151581 2.289054 2.907117 3 1 0 -1.442337 3.427495 2.215511 4 6 0 -0.141799 -0.257509 2.204332 5 1 0 0.214145 -1.266016 1.954399 6 1 0 0.522390 0.327208 2.857832 7 6 0 -1.961690 1.338478 2.189884 8 1 0 -3.033117 1.538666 2.032028 9 6 0 -1.500112 0.033673 2.106401 10 1 0 -2.203525 -0.758952 1.805114 11 6 0 0.603736 0.864685 0.565390 12 1 0 1.641842 0.740312 0.905691 13 1 0 0.230485 0.089653 -0.119805 14 6 0 0.030617 2.124275 0.556036 15 1 0 -0.840016 2.323879 -0.085770 16 1 0 0.631161 3.007856 0.821396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101525 0.000000 3 H 1.098324 1.854837 0.000000 4 C 2.818109 2.641776 3.907784 0.000000 5 H 3.902851 3.698641 4.984091 1.098294 0.000000 6 H 2.671407 2.074971 3.726193 1.100048 1.857302 7 C 1.381702 2.166682 2.152760 2.420617 3.401927 8 H 2.150635 3.103564 2.476272 3.408173 4.291500 9 C 2.408951 2.747075 3.396067 1.392620 2.156612 10 H 3.388536 3.836042 4.274830 2.159058 2.474779 11 C 2.881067 2.843064 3.671146 2.121621 2.573134 12 H 3.491751 3.101721 4.295200 2.421465 2.676464 13 H 3.611235 3.761062 4.403773 2.379228 2.477988 14 C 2.111382 2.363879 2.573292 2.901637 3.671944 15 H 2.428131 3.071241 2.622337 3.520743 4.261560 16 H 2.363612 2.340853 2.533584 3.629406 4.441124 6 7 8 9 10 6 H 0.000000 7 C 2.763961 0.000000 8 H 3.845935 1.101339 0.000000 9 C 2.177459 1.386557 2.149566 0.000000 10 H 3.117463 2.146100 2.453316 1.101734 0.000000 11 C 2.356012 3.073252 3.978942 2.737056 3.471863 12 H 2.287943 3.872002 4.874551 3.436993 4.224169 13 H 3.001327 3.420505 4.169066 2.820300 3.217118 14 C 2.961343 2.693737 3.450790 3.019500 3.855461 15 H 3.808889 2.721721 3.148225 3.238268 3.865028 16 H 3.368201 3.373790 4.129296 3.878057 4.815806 11 12 13 14 15 11 C 0.000000 12 H 1.099517 0.000000 13 H 1.099765 1.861969 0.000000 14 C 1.383879 2.152594 2.153229 0.000000 15 H 2.153526 3.106493 2.477679 1.099890 0.000000 16 H 2.158581 2.484016 3.092298 1.100811 1.858800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451474 1.371300 0.535165 2 1 0 -0.108531 0.986757 1.508753 3 1 0 -0.407248 2.463361 0.426704 4 6 0 -0.303499 -1.442546 0.489217 5 1 0 -0.128099 -2.511491 0.307993 6 1 0 -0.041593 -1.087099 1.496772 7 6 0 -1.298916 0.630569 -0.266247 8 1 0 -1.976310 1.146561 -0.964700 9 6 0 -1.214004 -0.752773 -0.307392 10 1 0 -1.766346 -1.294446 -1.091820 11 6 0 1.516709 -0.599457 -0.201667 12 1 0 2.078448 -1.033115 0.638172 13 1 0 1.449989 -1.224551 -1.104046 14 6 0 1.390663 0.774671 -0.306560 15 1 0 1.154994 1.229202 -1.280018 16 1 0 1.907826 1.434237 0.407092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4053216 3.8475169 2.4589071 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 142.2569761566 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) = 0.112346371236 A.U. after 15 cycles Convg = 0.5252D-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 0.004347103 0.003238663 -0.002938389 2 1 -0.000384620 0.000671613 0.000144735 3 1 -0.000174736 0.000343708 0.000401649 4 6 -0.007036867 0.003465724 -0.005178660 5 1 0.000402845 -0.000051795 0.000625929 6 1 -0.000618143 -0.000735153 0.001006275 7 6 -0.005385960 0.004604011 0.004134976 8 1 -0.000110543 0.000046418 -0.002751200 9 6 0.011282704 -0.010595373 0.000799088 10 1 0.000246177 -0.000293025 0.000350231 11 6 -0.002377432 -0.003050342 0.001623823 12 1 0.000256148 -0.000453827 -0.000426210 13 1 0.000461643 -0.000142483 -0.000166569 14 6 -0.001616556 0.002978198 0.002998580 15 1 0.000412387 0.000266230 -0.000192198 16 1 0.000295849 -0.000292568 -0.000432061 ------------------------------------------------------------------- Cartesian Forces: Max 0.011282704 RMS 0.003177281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009343238 RMS 0.001560389 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 8 9 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09879 0.00005 0.00398 0.00914 0.01304 Eigenvalues --- 0.01698 0.01946 0.02369 0.02730 0.03186 Eigenvalues --- 0.03552 0.03807 0.04108 0.04498 0.04700 Eigenvalues --- 0.05196 0.05321 0.05485 0.06478 0.07048 Eigenvalues --- 0.08110 0.08462 0.08801 0.09398 0.10020 Eigenvalues --- 0.10925 0.17043 0.20802 0.28814 0.38435 Eigenvalues --- 0.38493 0.39123 0.39545 0.39789 0.41272 Eigenvalues --- 0.41583 0.42104 0.44178 0.46400 0.49905 Eigenvalues --- 0.57272 0.76455 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 R10 1 0.59188 0.56566 -0.17536 0.17475 0.15272 D1 D2 D18 D19 R7 1 0.14959 0.14749 -0.14500 -0.14357 -0.13203 RFO step: Lambda0=2.103484449D-05 Lambda=-3.35075825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07208512 RMS(Int)= 0.00490591 Iteration 2 RMS(Cart)= 0.00461459 RMS(Int)= 0.00185970 Iteration 3 RMS(Cart)= 0.00002644 RMS(Int)= 0.00185937 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00185937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08158 -0.00031 0.00000 0.00165 0.00165 2.08324 R2 2.07553 0.00034 0.00000 0.00729 0.00729 2.08282 R3 2.61104 0.00412 0.00000 -0.00540 -0.00412 2.60692 R4 3.98993 -0.00222 0.00000 -0.06688 -0.06699 3.92294 R5 2.07548 0.00004 0.00000 0.00659 0.00659 2.08207 R6 2.07879 -0.00017 0.00000 0.00574 0.00574 2.08453 R7 2.63167 -0.00828 0.00000 -0.06399 -0.06442 2.56725 R8 4.00928 -0.00193 0.00000 -0.01113 -0.01160 3.99768 R9 2.08123 0.00051 0.00000 0.00044 0.00044 2.08167 R10 2.62021 0.00934 0.00000 0.10117 0.10202 2.72224 R11 2.08198 -0.00004 0.00000 -0.00070 -0.00070 2.08127 R12 2.07779 0.00016 0.00000 0.00423 0.00423 2.08202 R13 2.07825 0.00005 0.00000 -0.00320 -0.00320 2.07505 R14 2.61515 0.00252 0.00000 0.00827 0.00743 2.62258 R15 2.07849 -0.00017 0.00000 -0.00107 -0.00107 2.07742 R16 2.08023 -0.00018 0.00000 0.00494 0.00494 2.08517 A1 2.00629 -0.00038 0.00000 -0.02086 -0.02087 1.98542 A2 2.11350 -0.00046 0.00000 0.04372 0.04413 2.15763 A3 1.55287 0.00099 0.00000 -0.00777 -0.00990 1.54297 A4 2.09493 0.00082 0.00000 -0.03382 -0.03456 2.06037 A5 1.77876 0.00050 0.00000 -0.01678 -0.01590 1.76286 A6 1.72379 -0.00146 0.00000 0.05415 0.05413 1.77793 A7 2.01262 -0.00023 0.00000 -0.02317 -0.02317 1.98946 A8 2.08529 -0.00033 0.00000 -0.00035 -0.00036 2.08493 A9 1.76809 0.00045 0.00000 0.00380 0.00426 1.77235 A10 2.11711 0.00018 0.00000 0.02408 0.02416 2.14127 A11 1.53639 0.00049 0.00000 -0.00258 -0.00271 1.53368 A12 1.74957 0.00006 0.00000 -0.00235 -0.00273 1.74684 A13 2.08737 0.00046 0.00000 0.01015 -0.00037 2.08700 A14 2.11123 -0.00064 0.00000 -0.01071 -0.01492 2.09631 A15 2.07862 0.00004 0.00000 -0.02357 -0.03342 2.04519 A16 2.11440 0.00075 0.00000 -0.01389 -0.01271 2.10169 A17 2.08465 -0.00079 0.00000 0.01848 0.01648 2.10113 A18 2.07252 -0.00003 0.00000 -0.01554 -0.01737 2.05516 A19 1.60366 -0.00001 0.00000 -0.09673 -0.09692 1.50674 A20 1.56008 -0.00095 0.00000 0.04243 0.04311 1.60318 A21 1.91890 0.00130 0.00000 0.01273 0.00867 1.92758 A22 2.01923 -0.00027 0.00000 -0.00219 -0.00146 2.01777 A23 2.08985 -0.00054 0.00000 -0.01715 -0.01816 2.07169 A24 2.09055 0.00062 0.00000 0.03675 0.03611 2.12666 A25 1.90693 0.00031 0.00000 0.00752 0.00490 1.91183 A26 1.61993 0.00049 0.00000 -0.02771 -0.02717 1.59276 A27 1.55293 -0.00032 0.00000 0.03213 0.03425 1.58718 A28 2.09086 -0.00060 0.00000 0.02972 0.03083 2.12170 A29 2.09788 0.00039 0.00000 -0.03938 -0.04025 2.05763 A30 2.01178 0.00001 0.00000 0.00439 0.00451 2.01630 D1 2.66177 0.00082 0.00000 0.17098 0.17050 2.83227 D2 -0.59802 -0.00055 0.00000 -0.06877 -0.07020 -0.66822 D3 -0.07118 0.00095 0.00000 0.20717 0.20711 0.13594 D4 2.95222 -0.00043 0.00000 -0.03258 -0.03359 2.91864 D5 -1.97874 0.00101 0.00000 0.20378 0.20441 -1.77433 D6 1.04466 -0.00037 0.00000 -0.03597 -0.03629 1.00837 D7 1.09054 0.00069 0.00000 0.16572 0.16507 1.25561 D8 -3.04639 0.00034 0.00000 0.18804 0.18808 -2.85832 D9 -1.03494 0.00034 0.00000 0.19382 0.19349 -0.84144 D10 3.10299 0.00057 0.00000 0.14124 0.14054 -3.03965 D11 -1.03395 0.00021 0.00000 0.16356 0.16355 -0.87039 D12 0.97751 0.00022 0.00000 0.16934 0.16897 1.14648 D13 -1.02696 0.00110 0.00000 0.11874 0.11716 -0.90980 D14 1.11929 0.00074 0.00000 0.14106 0.14017 1.25946 D15 3.13075 0.00075 0.00000 0.14684 0.14558 -3.00685 D16 -2.94827 0.00017 0.00000 -0.01122 -0.01061 -2.95888 D17 0.02809 -0.00036 0.00000 -0.08986 -0.09005 -0.06195 D18 0.59966 0.00129 0.00000 -0.00746 -0.00701 0.59265 D19 -2.70716 0.00076 0.00000 -0.08611 -0.08644 -2.79361 D20 -1.04016 0.00062 0.00000 -0.00830 -0.00740 -1.04755 D21 1.93621 0.00009 0.00000 -0.08694 -0.08683 1.84938 D22 -1.21013 0.00046 0.00000 0.05885 0.05944 -1.15069 D23 0.80899 0.00016 0.00000 0.05761 0.05702 0.86601 D24 2.93191 0.00071 0.00000 0.11796 0.11813 3.05004 D25 0.80453 0.00036 0.00000 0.03487 0.03544 0.83996 D26 2.82365 0.00006 0.00000 0.03363 0.03302 2.85667 D27 -1.33662 0.00061 0.00000 0.09398 0.09413 -1.24249 D28 2.92458 0.00065 0.00000 0.05874 0.05933 2.98391 D29 -1.33949 0.00035 0.00000 0.05750 0.05691 -1.28257 D30 0.78343 0.00089 0.00000 0.11785 0.11802 0.90146 D31 0.03744 -0.00003 0.00000 0.01821 0.01680 0.05424 D32 -2.94004 0.00057 0.00000 0.09317 0.09106 -2.84898 D33 3.06143 -0.00137 0.00000 -0.21812 -0.21612 2.84531 D34 0.08395 -0.00077 0.00000 -0.14315 -0.14186 -0.05792 D35 0.14129 0.00073 0.00000 -0.12565 -0.12694 0.01436 D36 -1.69256 0.00021 0.00000 -0.11116 -0.11179 -1.80436 D37 1.89454 0.00071 0.00000 -0.09890 -0.10035 1.79420 D38 -1.67968 0.00013 0.00000 -0.00316 -0.00327 -1.68295 D39 2.76966 -0.00039 0.00000 0.01133 0.01187 2.78153 D40 0.07358 0.00012 0.00000 0.02359 0.02332 0.09689 D41 1.90785 0.00069 0.00000 -0.04652 -0.04700 1.86086 D42 0.07400 0.00017 0.00000 -0.03203 -0.03185 0.04214 D43 -2.62208 0.00067 0.00000 -0.01977 -0.02041 -2.64249 Item Value Threshold Converged? Maximum Force 0.009343 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.270955 0.001800 NO RMS Displacement 0.072807 0.001200 NO Predicted change in Energy=-2.644549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090556 2.396395 2.313851 2 1 0 -0.152497 2.373737 2.892486 3 1 0 -1.491928 3.411050 2.158364 4 6 0 -0.126997 -0.253526 2.219785 5 1 0 0.254460 -1.260164 1.985066 6 1 0 0.559043 0.354121 2.833717 7 6 0 -1.966495 1.333430 2.236951 8 1 0 -3.001009 1.504703 1.899449 9 6 0 -1.462728 -0.013783 2.156922 10 1 0 -2.154616 -0.800726 1.817795 11 6 0 0.527067 0.850071 0.537663 12 1 0 1.550307 0.657488 0.897885 13 1 0 0.119506 0.102650 -0.155890 14 6 0 0.035870 2.147072 0.588021 15 1 0 -0.808757 2.467262 -0.038555 16 1 0 0.726364 2.948773 0.901134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102400 0.000000 3 H 1.102180 1.846355 0.000000 4 C 2.821236 2.712137 3.911000 0.000000 5 H 3.909935 3.767527 4.990004 1.101782 0.000000 6 H 2.676251 2.142100 3.742645 1.103086 1.849025 7 C 1.379520 2.191473 2.132579 2.429502 3.423860 8 H 2.148645 3.139326 2.445101 3.384366 4.271990 9 C 2.443787 2.820995 3.424957 1.358530 2.128787 10 H 3.405860 3.903929 4.277172 2.138285 2.458192 11 C 2.857038 2.885924 3.641651 2.115482 2.573400 12 H 3.464522 3.134244 4.292563 2.321792 2.557064 13 H 3.581220 3.811092 4.347183 2.414842 2.541490 14 C 2.075930 2.323235 2.529384 2.907241 3.689007 15 H 2.370284 3.005067 2.486747 3.601054 4.372549 16 H 2.366873 2.251343 2.591359 3.566761 4.371813 6 7 8 9 10 6 H 0.000000 7 C 2.773719 0.000000 8 H 3.856250 1.101573 0.000000 9 C 2.163553 1.440545 2.176787 0.000000 10 H 3.119249 2.183050 2.457245 1.101361 0.000000 11 C 2.349224 3.055989 3.838011 2.706941 3.399308 12 H 2.195924 3.823335 4.736600 3.333791 4.086451 13 H 3.032191 3.404690 3.990963 2.804661 3.143748 14 C 2.920879 2.718538 3.369735 3.062114 3.872995 15 H 3.819187 2.793539 3.080316 3.376890 3.992132 16 H 3.239612 3.412510 4.120106 3.891768 4.816539 11 12 13 14 15 11 C 0.000000 12 H 1.101757 0.000000 13 H 1.098071 1.861579 0.000000 14 C 1.387811 2.146717 2.177167 0.000000 15 H 2.175261 3.117272 2.542996 1.099324 0.000000 16 H 2.139247 2.434929 3.096125 1.103425 1.863186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066568 1.445333 0.507537 2 1 0 0.194735 1.055836 1.505183 3 1 0 0.253680 2.486491 0.339516 4 6 0 -0.665487 -1.311588 0.499694 5 1 0 -0.766546 -2.398099 0.347370 6 1 0 -0.284149 -1.032029 1.496301 7 6 0 -1.105890 0.955100 -0.255719 8 1 0 -1.499205 1.557596 -1.089844 9 6 0 -1.382490 -0.458475 -0.277296 10 1 0 -2.015099 -0.844883 -1.091846 11 6 0 1.278090 -0.956890 -0.256587 12 1 0 1.640469 -1.568454 0.585160 13 1 0 1.057067 -1.505875 -1.181533 14 6 0 1.555952 0.402815 -0.260623 15 1 0 1.527396 0.993242 -1.187497 16 1 0 2.210008 0.798401 0.535159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3673793 3.8876749 2.4557361 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 142.2661190724 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) = 0.116088446613 A.U. after 14 cycles Convg = 0.3370D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005398693 0.003661594 0.006832178 2 1 -0.002566234 -0.003036763 0.001594799 3 1 0.001119067 0.000561577 0.000421594 4 6 0.018940601 -0.009391543 0.006609809 5 1 0.000950555 0.000628041 -0.000156842 6 1 -0.002013843 -0.000114713 0.000735911 7 6 0.017905375 -0.035125282 -0.014096945 8 1 -0.000809046 -0.000842954 0.005746462 9 6 -0.032576768 0.041489529 -0.000642820 10 1 -0.001183359 0.000699501 0.002688039 11 6 0.000589098 0.008219836 -0.000972295 12 1 0.001743269 0.000362453 -0.004350057 13 1 -0.001594770 0.001085119 0.000745083 14 6 0.005639836 -0.007331458 -0.003191443 15 1 0.001256536 -0.001601639 -0.001494327 16 1 -0.002001622 0.000736703 -0.000469145 ------------------------------------------------------------------- Cartesian Forces: Max 0.041489529 RMS 0.010594485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037959753 RMS 0.004938965 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 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09951 0.00120 0.00500 0.00906 0.01293 Eigenvalues --- 0.01704 0.01935 0.02361 0.02748 0.03198 Eigenvalues --- 0.03541 0.03837 0.04372 0.04507 0.04798 Eigenvalues --- 0.05217 0.05391 0.05496 0.06499 0.07051 Eigenvalues --- 0.07931 0.08372 0.08783 0.08990 0.10046 Eigenvalues --- 0.10887 0.17042 0.22172 0.30737 0.38438 Eigenvalues --- 0.38494 0.39136 0.39605 0.39819 0.41274 Eigenvalues --- 0.41588 0.42110 0.44378 0.47001 0.50084 Eigenvalues --- 0.57437 0.76686 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D2 1 0.59758 0.56207 -0.18514 0.16510 0.15552 R10 D18 D1 D19 R3 1 0.15343 -0.14467 0.14087 -0.13720 -0.12907 RFO step: Lambda0=2.978821399D-05 Lambda=-8.15902272D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02819501 RMS(Int)= 0.00070928 Iteration 2 RMS(Cart)= 0.00064852 RMS(Int)= 0.00028327 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00028327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08324 -0.00128 0.00000 -0.00362 -0.00362 2.07961 R2 2.08282 0.00005 0.00000 -0.00400 -0.00400 2.07882 R3 2.60692 -0.00052 0.00000 0.01560 0.01582 2.62274 R4 3.92294 0.00610 0.00000 0.07474 0.07472 3.99766 R5 2.08207 -0.00021 0.00000 -0.00504 -0.00504 2.07703 R6 2.08453 -0.00091 0.00000 -0.00471 -0.00471 2.07982 R7 2.56725 0.02022 0.00000 0.05171 0.05171 2.61896 R8 3.99768 0.00540 0.00000 0.03895 0.03884 4.03652 R9 2.08167 -0.00113 0.00000 0.00206 0.00206 2.08373 R10 2.72224 -0.03796 0.00000 -0.10662 -0.10642 2.61582 R11 2.08127 -0.00058 0.00000 0.00139 0.00139 2.08266 R12 2.08202 0.00013 0.00000 -0.00088 -0.00088 2.08114 R13 2.07505 -0.00062 0.00000 -0.00022 -0.00022 2.07484 R14 2.62258 -0.00777 0.00000 -0.01428 -0.01448 2.60810 R15 2.07742 -0.00058 0.00000 -0.00047 -0.00047 2.07695 R16 2.08517 -0.00085 0.00000 -0.00379 -0.00379 2.08138 A1 1.98542 0.00054 0.00000 0.02371 0.02334 2.00876 A2 2.15763 -0.00177 0.00000 -0.03734 -0.03698 2.12065 A3 1.54297 0.00191 0.00000 0.04293 0.04222 1.58519 A4 2.06037 0.00078 0.00000 0.01306 0.01301 2.07339 A5 1.76286 0.00009 0.00000 0.00822 0.00793 1.77078 A6 1.77793 -0.00095 0.00000 -0.04719 -0.04684 1.73109 A7 1.98946 -0.00003 0.00000 0.02334 0.02289 2.01235 A8 2.08493 0.00218 0.00000 0.00247 0.00269 2.08762 A9 1.77235 -0.00001 0.00000 0.01490 0.01465 1.78699 A10 2.14127 -0.00204 0.00000 -0.03088 -0.03082 2.11046 A11 1.53368 0.00210 0.00000 0.03014 0.03002 1.56369 A12 1.74684 -0.00245 0.00000 -0.02991 -0.03005 1.71679 A13 2.08700 -0.00045 0.00000 -0.01022 -0.01135 2.07565 A14 2.09631 0.00441 0.00000 0.02730 0.02672 2.12303 A15 2.04519 -0.00250 0.00000 0.00679 0.00581 2.05100 A16 2.10169 0.00128 0.00000 0.01654 0.01649 2.11819 A17 2.10113 0.00101 0.00000 -0.01821 -0.01841 2.08272 A18 2.05516 -0.00189 0.00000 0.00736 0.00730 2.06246 A19 1.50674 0.00217 0.00000 0.02606 0.02593 1.53266 A20 1.60318 0.00205 0.00000 -0.00390 -0.00393 1.59925 A21 1.92758 -0.00290 0.00000 -0.00441 -0.00446 1.92311 A22 2.01777 0.00009 0.00000 -0.01139 -0.01144 2.00633 A23 2.07169 0.00116 0.00000 0.01290 0.01295 2.08464 A24 2.12666 -0.00161 0.00000 -0.00832 -0.00848 2.11818 A25 1.91183 -0.00019 0.00000 0.00438 0.00445 1.91628 A26 1.59276 -0.00017 0.00000 -0.00254 -0.00260 1.59016 A27 1.58718 0.00095 0.00000 0.00069 0.00056 1.58774 A28 2.12170 -0.00078 0.00000 -0.01278 -0.01283 2.10887 A29 2.05763 0.00066 0.00000 0.01746 0.01748 2.07511 A30 2.01630 -0.00011 0.00000 -0.00622 -0.00620 2.01009 D1 2.83227 -0.00316 0.00000 -0.05300 -0.05331 2.77896 D2 -0.66822 0.00091 0.00000 0.02383 0.02353 -0.64469 D3 0.13594 -0.00214 0.00000 -0.05808 -0.05796 0.07797 D4 2.91864 0.00193 0.00000 0.01876 0.01887 2.93751 D5 -1.77433 -0.00196 0.00000 -0.04318 -0.04265 -1.81698 D6 1.00837 0.00211 0.00000 0.03365 0.03419 1.04256 D7 1.25561 -0.00111 0.00000 -0.02682 -0.02706 1.22855 D8 -2.85832 -0.00209 0.00000 -0.04075 -0.04107 -2.89938 D9 -0.84144 -0.00218 0.00000 -0.04703 -0.04733 -0.88877 D10 -3.03965 -0.00017 0.00000 0.00643 0.00661 -3.03304 D11 -0.87039 -0.00115 0.00000 -0.00751 -0.00740 -0.87780 D12 1.14648 -0.00124 0.00000 -0.01378 -0.01366 1.13282 D13 -0.90980 0.00036 0.00000 0.00659 0.00692 -0.90288 D14 1.25946 -0.00062 0.00000 -0.00735 -0.00710 1.25236 D15 -3.00685 -0.00071 0.00000 -0.01362 -0.01336 -3.02021 D16 -2.95888 -0.00044 0.00000 -0.00229 -0.00241 -2.96129 D17 -0.06195 0.00117 0.00000 0.02589 0.02575 -0.03620 D18 0.59265 -0.00077 0.00000 0.00687 0.00689 0.59954 D19 -2.79361 0.00084 0.00000 0.03505 0.03505 -2.75855 D20 -1.04755 -0.00124 0.00000 -0.00307 -0.00349 -1.05104 D21 1.84938 0.00037 0.00000 0.02511 0.02467 1.87405 D22 -1.15069 0.00057 0.00000 0.02365 0.02344 -1.12726 D23 0.86601 0.00055 0.00000 0.01259 0.01240 0.87841 D24 3.05004 -0.00113 0.00000 0.00017 -0.00015 3.04989 D25 0.83996 0.00096 0.00000 0.05450 0.05470 0.89467 D26 2.85667 0.00095 0.00000 0.04345 0.04366 2.90033 D27 -1.24249 -0.00073 0.00000 0.03102 0.03112 -1.21138 D28 2.98391 -0.00089 0.00000 0.02661 0.02646 3.01037 D29 -1.28257 -0.00090 0.00000 0.01555 0.01542 -1.26715 D30 0.90146 -0.00259 0.00000 0.00313 0.00287 0.90433 D31 0.05424 -0.00147 0.00000 -0.03656 -0.03683 0.01741 D32 -2.84898 -0.00343 0.00000 -0.06044 -0.06113 -2.91012 D33 2.84531 0.00287 0.00000 0.03494 0.03544 2.88075 D34 -0.05792 0.00092 0.00000 0.01105 0.01114 -0.04677 D35 0.01436 -0.00148 0.00000 -0.01239 -0.01243 0.00193 D36 -1.80436 -0.00072 0.00000 -0.00563 -0.00561 -1.80997 D37 1.79420 -0.00012 0.00000 -0.00054 -0.00046 1.79373 D38 -1.68295 -0.00291 0.00000 -0.04739 -0.04749 -1.73044 D39 2.78153 -0.00214 0.00000 -0.04063 -0.04068 2.74085 D40 0.09689 -0.00155 0.00000 -0.03554 -0.03553 0.06136 D41 1.86086 -0.00190 0.00000 -0.02547 -0.02554 1.83532 D42 0.04214 -0.00113 0.00000 -0.01871 -0.01872 0.02342 D43 -2.64249 -0.00054 0.00000 -0.01362 -0.01357 -2.65606 Item Value Threshold Converged? Maximum Force 0.037960 0.000450 NO RMS Force 0.004939 0.000300 NO Maximum Displacement 0.122568 0.001800 NO RMS Displacement 0.028150 0.001200 NO Predicted change in Energy=-4.360280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096920 2.403410 2.335126 2 1 0 -0.188219 2.352039 2.953742 3 1 0 -1.501970 3.414991 2.184189 4 6 0 -0.112309 -0.251717 2.232124 5 1 0 0.254166 -1.264263 2.011889 6 1 0 0.547817 0.359942 2.865692 7 6 0 -1.949631 1.315863 2.207188 8 1 0 -2.990019 1.488821 1.885413 9 6 0 -1.468772 0.019244 2.146787 10 1 0 -2.159233 -0.777278 1.825183 11 6 0 0.533231 0.851548 0.520774 12 1 0 1.569574 0.648235 0.833024 13 1 0 0.100461 0.107659 -0.161023 14 6 0 0.048979 2.142768 0.576091 15 1 0 -0.800296 2.453080 -0.048731 16 1 0 0.730177 2.954210 0.877174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100482 0.000000 3 H 1.100065 1.856884 0.000000 4 C 2.833685 2.702969 3.921505 0.000000 5 H 3.921957 3.763036 5.000912 1.099117 0.000000 6 H 2.676270 2.125548 3.741576 1.100591 1.858294 7 C 1.387892 2.175679 2.146455 2.415301 3.398811 8 H 2.150009 3.120345 2.452281 3.380961 4.256784 9 C 2.420329 2.780814 3.396114 1.385892 2.152698 10 H 3.391951 3.866674 4.258638 2.152142 2.469111 11 C 2.890941 2.948101 3.671543 2.136033 2.603452 12 H 3.528050 3.238863 4.349134 2.365612 2.603395 13 H 3.596520 3.849980 4.359616 2.429317 2.574363 14 C 2.115472 2.398600 2.570987 2.915822 3.702901 15 H 2.402754 3.065892 2.530524 3.604380 4.379120 16 H 2.401518 2.349084 2.627374 3.581011 4.394278 6 7 8 9 10 6 H 0.000000 7 C 2.754026 0.000000 8 H 3.840780 1.102660 0.000000 9 C 2.167841 1.384230 2.131235 0.000000 10 H 3.115132 2.138013 2.414340 1.102095 0.000000 11 C 2.395941 3.037134 3.831663 2.710104 3.406453 12 H 2.293216 3.836516 4.754365 3.369443 4.113449 13 H 3.069981 3.357240 3.955576 2.792186 3.135977 14 C 2.944415 2.709002 3.373052 3.046310 3.868217 15 H 3.833080 2.775501 3.076620 3.345253 3.974101 16 H 3.273788 3.410937 4.123563 3.880892 4.813670 11 12 13 14 15 11 C 0.000000 12 H 1.101292 0.000000 13 H 1.097956 1.854358 0.000000 14 C 1.380147 2.147522 2.165099 0.000000 15 H 2.160448 3.106645 2.514950 1.099075 0.000000 16 H 2.141727 2.454395 3.094713 1.101417 1.857628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243515 1.441671 0.519326 2 1 0 -0.007503 1.072693 1.528888 3 1 0 -0.039557 2.509870 0.353510 4 6 0 -0.531023 -1.377386 0.514452 5 1 0 -0.537319 -2.466196 0.364415 6 1 0 -0.218568 -1.042305 1.515148 7 6 0 -1.181080 0.807525 -0.283840 8 1 0 -1.640963 1.370381 -1.113033 9 6 0 -1.315346 -0.570139 -0.294181 10 1 0 -1.909746 -1.028920 -1.100915 11 6 0 1.382889 -0.820140 -0.253046 12 1 0 1.833921 -1.409591 0.560564 13 1 0 1.205985 -1.374878 -1.183894 14 6 0 1.515778 0.553591 -0.249715 15 1 0 1.425539 1.130468 -1.180862 16 1 0 2.121986 1.027738 0.538204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3644297 3.8572952 2.4601162 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 142.1907881696 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) = 0.112634981868 A.U. after 14 cycles Convg = 0.5067D-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 -0.004744229 -0.002854271 0.000772339 2 1 -0.000130263 -0.000379245 -0.001057910 3 1 0.001480198 0.000143706 0.000046759 4 6 -0.005264788 0.000216815 0.000378677 5 1 0.000738050 0.000975776 -0.000493465 6 1 0.000257034 -0.000359694 -0.000694651 7 6 -0.000514830 0.016356012 -0.006118442 8 1 -0.001645383 0.000958197 0.003530455 9 6 0.009504316 -0.013040988 -0.001438980 10 1 -0.000233535 -0.001182822 0.001415420 11 6 0.003189098 -0.003757972 0.003111096 12 1 0.000742889 0.000242575 -0.001769905 13 1 -0.001773381 0.000193990 0.000508927 14 6 -0.000187326 0.002564335 0.001285447 15 1 -0.000044009 -0.000700579 -0.000452189 16 1 -0.001373842 0.000624167 0.000976422 ------------------------------------------------------------------- Cartesian Forces: Max 0.016356012 RMS 0.003834208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014356465 RMS 0.001848066 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 11 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09955 -0.00104 0.00850 0.01199 0.01392 Eigenvalues --- 0.01802 0.01969 0.02368 0.02701 0.03283 Eigenvalues --- 0.03551 0.03873 0.04347 0.04517 0.04921 Eigenvalues --- 0.05210 0.05469 0.05591 0.06514 0.07059 Eigenvalues --- 0.08021 0.08415 0.08979 0.09171 0.10071 Eigenvalues --- 0.11057 0.17055 0.22772 0.36069 0.38439 Eigenvalues --- 0.38503 0.39160 0.39686 0.39905 0.41273 Eigenvalues --- 0.41636 0.42116 0.44594 0.49076 0.50655 Eigenvalues --- 0.57792 0.77689 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D2 1 0.60131 0.56994 -0.18205 0.16480 0.15266 D18 R10 D1 D19 R3 1 -0.14357 0.13976 0.13829 -0.13599 -0.12555 RFO step: Lambda0=1.692217797D-05 Lambda=-3.27027391D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10193849 RMS(Int)= 0.01252172 Iteration 2 RMS(Cart)= 0.01269277 RMS(Int)= 0.00191847 Iteration 3 RMS(Cart)= 0.00017981 RMS(Int)= 0.00191005 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00191005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07961 -0.00068 0.00000 -0.00166 -0.00166 2.07795 R2 2.07882 -0.00042 0.00000 -0.00682 -0.00682 2.07200 R3 2.62274 -0.00471 0.00000 -0.02160 -0.02049 2.60224 R4 3.99766 -0.00142 0.00000 0.08402 0.08365 4.08131 R5 2.07703 -0.00055 0.00000 -0.00397 -0.00397 2.07306 R6 2.07982 -0.00045 0.00000 -0.00155 -0.00155 2.07826 R7 2.61896 -0.00412 0.00000 -0.01686 -0.01653 2.60242 R8 4.03652 -0.00125 0.00000 -0.05721 -0.05775 3.97876 R9 2.08373 0.00067 0.00000 -0.00132 -0.00132 2.08240 R10 2.61582 0.01436 0.00000 0.06362 0.06501 2.68083 R11 2.08266 0.00059 0.00000 -0.00092 -0.00092 2.08173 R12 2.08114 0.00015 0.00000 -0.00368 -0.00368 2.07746 R13 2.07484 0.00025 0.00000 0.00654 0.00654 2.08138 R14 2.60810 0.00374 0.00000 0.00529 0.00385 2.61195 R15 2.07695 0.00009 0.00000 0.00273 0.00273 2.07968 R16 2.08138 -0.00012 0.00000 -0.00585 -0.00585 2.07552 A1 2.00876 -0.00022 0.00000 0.02320 0.02298 2.03173 A2 2.12065 0.00035 0.00000 -0.03556 -0.03578 2.08487 A3 1.58519 -0.00148 0.00000 -0.00668 -0.00741 1.57777 A4 2.07339 0.00026 0.00000 0.02881 0.02882 2.10221 A5 1.77078 0.00051 0.00000 -0.01705 -0.01511 1.75568 A6 1.73109 0.00001 0.00000 -0.01761 -0.01981 1.71128 A7 2.01235 -0.00030 0.00000 -0.00753 -0.00785 2.00450 A8 2.08762 0.00015 0.00000 0.01710 0.01791 2.10553 A9 1.78699 -0.00005 0.00000 -0.01641 -0.01446 1.77253 A10 2.11046 0.00049 0.00000 -0.00305 -0.00336 2.10710 A11 1.56369 -0.00111 0.00000 -0.00651 -0.00612 1.55758 A12 1.71679 0.00029 0.00000 0.00455 0.00138 1.71817 A13 2.07565 -0.00027 0.00000 0.02342 0.01743 2.09309 A14 2.12303 -0.00062 0.00000 -0.00880 -0.01401 2.10902 A15 2.05100 0.00128 0.00000 0.03339 0.02736 2.07836 A16 2.11819 -0.00022 0.00000 -0.00881 -0.01051 2.10767 A17 2.08272 -0.00032 0.00000 0.00637 0.00570 2.08842 A18 2.06246 0.00062 0.00000 0.01790 0.01719 2.07964 A19 1.53266 0.00066 0.00000 0.05697 0.06015 1.59281 A20 1.59925 -0.00021 0.00000 0.03069 0.03297 1.63222 A21 1.92311 0.00010 0.00000 -0.02807 -0.03609 1.88702 A22 2.00633 0.00034 0.00000 -0.00278 -0.00490 2.00143 A23 2.08464 0.00006 0.00000 0.02883 0.02996 2.11460 A24 2.11818 -0.00058 0.00000 -0.04773 -0.04745 2.07074 A25 1.91628 0.00124 0.00000 0.02542 0.01714 1.93342 A26 1.59016 -0.00058 0.00000 -0.05588 -0.05282 1.53734 A27 1.58774 -0.00102 0.00000 0.01296 0.01491 1.60265 A28 2.10887 -0.00026 0.00000 -0.02158 -0.02086 2.08801 A29 2.07511 0.00041 0.00000 0.03910 0.03918 2.11429 A30 2.01009 -0.00003 0.00000 -0.01126 -0.01152 1.99857 D1 2.77896 -0.00080 0.00000 -0.13533 -0.13509 2.64387 D2 -0.64469 0.00103 0.00000 0.06780 0.06699 -0.57770 D3 0.07797 -0.00177 0.00000 -0.18418 -0.18453 -0.10656 D4 2.93751 0.00006 0.00000 0.01896 0.01755 2.95506 D5 -1.81698 -0.00248 0.00000 -0.16286 -0.16348 -1.98046 D6 1.04256 -0.00065 0.00000 0.04027 0.03860 1.08116 D7 1.22855 -0.00021 0.00000 0.10906 0.10907 1.33763 D8 -2.89938 -0.00043 0.00000 0.06725 0.06733 -2.83206 D9 -0.88877 -0.00051 0.00000 0.05481 0.05460 -0.83417 D10 -3.03304 -0.00072 0.00000 0.12938 0.12932 -2.90372 D11 -0.87780 -0.00094 0.00000 0.08757 0.08757 -0.79022 D12 1.13282 -0.00102 0.00000 0.07513 0.07485 1.20767 D13 -0.90288 -0.00027 0.00000 0.14875 0.14886 -0.75402 D14 1.25236 -0.00050 0.00000 0.10694 0.10712 1.35948 D15 -3.02021 -0.00057 0.00000 0.09450 0.09440 -2.92582 D16 -2.96129 0.00068 0.00000 0.02636 0.02766 -2.93363 D17 -0.03620 0.00120 0.00000 0.11195 0.11222 0.07602 D18 0.59954 -0.00018 0.00000 0.01016 0.01046 0.61000 D19 -2.75855 0.00034 0.00000 0.09576 0.09502 -2.66354 D20 -1.05104 0.00086 0.00000 0.01566 0.01749 -1.03356 D21 1.87405 0.00138 0.00000 0.10126 0.10205 1.97609 D22 -1.12726 0.00048 0.00000 0.24373 0.24313 -0.88413 D23 0.87841 0.00083 0.00000 0.24084 0.24137 1.11978 D24 3.04989 0.00013 0.00000 0.19442 0.19394 -3.03936 D25 0.89467 -0.00010 0.00000 0.23281 0.23237 1.12703 D26 2.90033 0.00026 0.00000 0.22992 0.23061 3.13094 D27 -1.21138 -0.00045 0.00000 0.18350 0.18318 -1.02820 D28 3.01037 0.00023 0.00000 0.22899 0.22805 -3.04476 D29 -1.26715 0.00059 0.00000 0.22610 0.22630 -1.04086 D30 0.90433 -0.00012 0.00000 0.17969 0.17887 1.08319 D31 0.01741 -0.00042 0.00000 -0.13750 -0.13789 -0.12048 D32 -2.91012 -0.00082 0.00000 -0.22080 -0.22067 -3.13079 D33 2.88075 0.00115 0.00000 0.06147 0.06105 2.94180 D34 -0.04677 0.00075 0.00000 -0.02183 -0.02173 -0.06851 D35 0.00193 0.00003 0.00000 -0.20427 -0.20450 -0.20257 D36 -1.80997 0.00004 0.00000 -0.13976 -0.13897 -1.94894 D37 1.79373 -0.00023 0.00000 -0.15243 -0.15313 1.64061 D38 -1.73044 -0.00087 0.00000 -0.27048 -0.26977 -2.00021 D39 2.74085 -0.00087 0.00000 -0.20598 -0.20424 2.53660 D40 0.06136 -0.00114 0.00000 -0.21865 -0.21840 -0.15703 D41 1.83532 -0.00048 0.00000 -0.21110 -0.21201 1.62330 D42 0.02342 -0.00047 0.00000 -0.14660 -0.14649 -0.12307 D43 -2.65606 -0.00075 0.00000 -0.15927 -0.16064 -2.81670 Item Value Threshold Converged? Maximum Force 0.014356 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.395037 0.001800 NO RMS Displacement 0.109555 0.001200 NO Predicted change in Energy=-3.299021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168600 2.409308 2.324210 2 1 0 -0.312075 2.327524 3.008900 3 1 0 -1.544638 3.421224 2.132272 4 6 0 -0.082435 -0.205093 2.235173 5 1 0 0.345872 -1.199942 2.061190 6 1 0 0.549114 0.472805 2.827705 7 6 0 -1.976350 1.313594 2.116335 8 1 0 -3.036849 1.454617 1.852198 9 6 0 -1.441045 0.000094 2.142452 10 1 0 -2.110578 -0.855972 1.962418 11 6 0 0.504482 0.817822 0.490988 12 1 0 1.547251 0.496098 0.623979 13 1 0 -0.094895 0.172746 -0.170634 14 6 0 0.142378 2.144633 0.628407 15 1 0 -0.655331 2.559525 -0.006154 16 1 0 0.850733 2.889569 1.015205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099602 0.000000 3 H 1.096457 1.866512 0.000000 4 C 2.832450 2.658107 3.911368 0.000000 5 H 3.922944 3.711342 4.993421 1.097015 0.000000 6 H 2.637062 2.052915 3.682472 1.099770 1.851198 7 C 1.377048 2.143487 2.151449 2.430524 3.422516 8 H 2.150485 3.086149 2.484487 3.410259 4.305016 9 C 2.431373 2.728046 3.422713 1.377142 2.154011 10 H 3.417641 3.803207 4.317817 2.147418 2.482382 11 C 2.948345 3.047268 3.697352 2.105471 2.561653 12 H 3.731890 3.535401 4.515649 2.396558 2.526942 13 H 3.518423 3.847034 4.237658 2.435329 2.656989 14 C 2.159737 2.430375 2.595635 2.855425 3.644237 15 H 2.390942 3.043386 2.471085 3.604840 4.405668 16 H 2.453945 2.375465 2.695978 3.454859 4.251243 6 7 8 9 10 6 H 0.000000 7 C 2.755167 0.000000 8 H 3.843787 1.101959 0.000000 9 C 2.157258 1.418632 2.178640 0.000000 10 H 3.096504 2.179157 2.491776 1.101606 0.000000 11 C 2.362473 3.007004 3.847002 2.679756 3.435875 12 H 2.419344 3.912952 4.841616 3.388464 4.123011 13 H 3.081367 3.173585 3.793433 2.681846 3.109848 14 C 2.792375 2.719111 3.475812 3.065715 3.982340 15 H 3.719657 2.793277 3.216508 3.432862 4.202219 16 H 3.035931 3.418857 4.227639 3.856423 4.867818 11 12 13 14 15 11 C 0.000000 12 H 1.099345 0.000000 13 H 1.101417 1.852730 0.000000 14 C 1.382183 2.165954 2.140819 0.000000 15 H 2.150778 3.083208 2.457205 1.100519 0.000000 16 H 2.164908 2.523272 3.111519 1.098320 1.849413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578739 1.387430 0.485662 2 1 0 -0.340866 1.057289 1.507204 3 1 0 -0.552995 2.468439 0.304073 4 6 0 -0.206093 -1.419615 0.552051 5 1 0 0.031231 -2.487784 0.473734 6 1 0 0.064466 -0.955209 1.511540 7 6 0 -1.299862 0.557530 -0.343500 8 1 0 -1.935900 0.987719 -1.133884 9 6 0 -1.163128 -0.851988 -0.259370 10 1 0 -1.745795 -1.489468 -0.943222 11 6 0 1.498135 -0.543723 -0.320549 12 1 0 2.162807 -1.139220 0.321444 13 1 0 1.300464 -0.983256 -1.310932 14 6 0 1.400453 0.827035 -0.172532 15 1 0 1.244810 1.460366 -1.058991 16 1 0 1.867182 1.341110 0.678467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3521249 3.8553868 2.4574763 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 142.1164550147 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) = 0.113958263394 A.U. after 15 cycles Convg = 0.2109D-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 -0.000872854 -0.003958371 -0.001565170 2 1 0.002952589 0.003002007 -0.002590133 3 1 0.000405197 0.001055895 0.000921163 4 6 0.000789156 0.000219058 0.001725196 5 1 -0.000278896 -0.001574170 0.000542609 6 1 0.002173777 0.000418993 -0.000366923 7 6 0.003268334 -0.016960008 0.007808213 8 1 0.001739252 -0.001806263 -0.002598664 9 6 -0.010751049 0.015344848 0.000608059 10 1 -0.000359841 0.002213221 -0.003285790 11 6 -0.000366517 0.005209784 -0.004519133 12 1 -0.000427393 0.000147820 0.003760814 13 1 0.000734943 -0.000798050 0.000422050 14 6 0.001650232 -0.001068168 -0.003955890 15 1 -0.001316572 -0.000452194 0.001692026 16 1 0.000659642 -0.000994403 0.001401575 ------------------------------------------------------------------- Cartesian Forces: Max 0.016960008 RMS 0.004300339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018681599 RMS 0.002375081 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 14 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 --- -0.09950 0.00167 0.00942 0.01291 0.01498 Eigenvalues --- 0.01827 0.01984 0.02386 0.02751 0.03272 Eigenvalues --- 0.03604 0.03881 0.04391 0.04519 0.04958 Eigenvalues --- 0.05251 0.05456 0.05643 0.06528 0.07057 Eigenvalues --- 0.08052 0.08478 0.09109 0.09439 0.10041 Eigenvalues --- 0.11070 0.17072 0.22665 0.36484 0.38440 Eigenvalues --- 0.38506 0.39166 0.39670 0.39914 0.41269 Eigenvalues --- 0.41678 0.42116 0.44620 0.49283 0.50785 Eigenvalues --- 0.57959 0.77767 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D2 1 -0.60153 -0.57000 0.18154 -0.16355 -0.15433 D18 R10 D1 D19 R3 1 0.14323 -0.14062 -0.13682 0.13513 0.13154 RFO step: Lambda0=2.921856431D-06 Lambda=-3.41966875D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04649533 RMS(Int)= 0.00138133 Iteration 2 RMS(Cart)= 0.00155307 RMS(Int)= 0.00034287 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00034287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07795 0.00046 0.00000 0.00155 0.00155 2.07949 R2 2.07200 0.00067 0.00000 0.00421 0.00421 2.07621 R3 2.60224 0.00210 0.00000 0.00782 0.00803 2.61027 R4 4.08131 -0.00036 0.00000 -0.05137 -0.05143 4.02988 R5 2.07306 0.00123 0.00000 0.00312 0.00312 2.07618 R6 2.07826 0.00131 0.00000 0.00257 0.00257 2.08083 R7 2.60242 0.00390 0.00000 0.00995 0.00983 2.61225 R8 3.97876 0.00163 0.00000 0.00778 0.00781 3.98657 R9 2.08240 -0.00128 0.00000 -0.00015 -0.00015 2.08225 R10 2.68083 -0.01868 0.00000 -0.04029 -0.04022 2.64061 R11 2.08173 -0.00096 0.00000 -0.00014 -0.00014 2.08160 R12 2.07746 0.00001 0.00000 0.00147 0.00147 2.07893 R13 2.08138 -0.00019 0.00000 -0.00243 -0.00243 2.07894 R14 2.61195 -0.00425 0.00000 0.00128 0.00119 2.61313 R15 2.07968 -0.00019 0.00000 -0.00167 -0.00167 2.07801 R16 2.07552 0.00024 0.00000 0.00272 0.00272 2.07824 A1 2.03173 -0.00122 0.00000 -0.02854 -0.02844 2.00329 A2 2.08487 0.00153 0.00000 0.03106 0.03141 2.11628 A3 1.57777 -0.00269 0.00000 -0.03719 -0.03749 1.54028 A4 2.10221 0.00014 0.00000 -0.00648 -0.00689 2.09531 A5 1.75568 -0.00119 0.00000 0.01367 0.01404 1.76972 A6 1.71128 0.00258 0.00000 0.03286 0.03224 1.74351 A7 2.00450 -0.00024 0.00000 -0.00343 -0.00349 2.00101 A8 2.10553 -0.00002 0.00000 -0.00622 -0.00601 2.09952 A9 1.77253 -0.00035 0.00000 0.00342 0.00379 1.77633 A10 2.10710 0.00018 0.00000 0.00553 0.00539 2.11250 A11 1.55758 -0.00033 0.00000 0.00014 0.00030 1.55787 A12 1.71817 0.00084 0.00000 0.00751 0.00678 1.72496 A13 2.09309 0.00129 0.00000 -0.00163 -0.00249 2.09059 A14 2.10902 0.00069 0.00000 0.00889 0.00769 2.11671 A15 2.07836 -0.00210 0.00000 -0.01294 -0.01382 2.06454 A16 2.10767 0.00005 0.00000 0.00386 0.00311 2.11078 A17 2.08842 0.00184 0.00000 0.00383 0.00393 2.09235 A18 2.07964 -0.00190 0.00000 -0.01150 -0.01135 2.06829 A19 1.59281 -0.00079 0.00000 -0.02937 -0.02900 1.56382 A20 1.63222 -0.00053 0.00000 -0.01837 -0.01802 1.61420 A21 1.88702 -0.00041 0.00000 0.02062 0.01959 1.90661 A22 2.00143 0.00012 0.00000 0.00946 0.00894 2.01037 A23 2.11460 0.00046 0.00000 -0.01275 -0.01244 2.10217 A24 2.07074 0.00021 0.00000 0.01525 0.01524 2.08597 A25 1.93342 -0.00222 0.00000 -0.00924 -0.01050 1.92292 A26 1.53734 0.00072 0.00000 0.01850 0.01888 1.55622 A27 1.60265 0.00006 0.00000 -0.00793 -0.00769 1.59495 A28 2.08801 -0.00009 0.00000 0.00805 0.00822 2.09624 A29 2.11429 0.00031 0.00000 -0.01925 -0.01933 2.09496 A30 1.99857 0.00049 0.00000 0.01259 0.01260 2.01117 D1 2.64387 0.00289 0.00000 0.05861 0.05859 2.70247 D2 -0.57770 0.00108 0.00000 -0.02510 -0.02542 -0.60312 D3 -0.10656 0.00186 0.00000 0.07635 0.07628 -0.03028 D4 2.95506 0.00004 0.00000 -0.00736 -0.00774 2.94732 D5 -1.98046 0.00155 0.00000 0.04031 0.04023 -1.94022 D6 1.08116 -0.00027 0.00000 -0.04340 -0.04378 1.03738 D7 1.33763 0.00175 0.00000 -0.01250 -0.01259 1.32504 D8 -2.83206 0.00154 0.00000 0.00232 0.00223 -2.82983 D9 -0.83417 0.00204 0.00000 0.01546 0.01531 -0.81886 D10 -2.90372 -0.00020 0.00000 -0.04821 -0.04840 -2.95213 D11 -0.79022 -0.00041 0.00000 -0.03339 -0.03359 -0.82381 D12 1.20767 0.00009 0.00000 -0.02025 -0.02051 1.18716 D13 -0.75402 0.00041 0.00000 -0.04070 -0.04045 -0.79447 D14 1.35948 0.00020 0.00000 -0.02589 -0.02563 1.33385 D15 -2.92582 0.00070 0.00000 -0.01275 -0.01255 -2.93837 D16 -2.93363 -0.00101 0.00000 -0.02166 -0.02137 -2.95500 D17 0.07602 -0.00127 0.00000 -0.05611 -0.05612 0.01989 D18 0.61000 -0.00073 0.00000 -0.00887 -0.00881 0.60119 D19 -2.66354 -0.00099 0.00000 -0.04332 -0.04356 -2.70709 D20 -1.03356 -0.00088 0.00000 -0.01465 -0.01437 -1.04792 D21 1.97609 -0.00114 0.00000 -0.04911 -0.04912 1.92697 D22 -0.88413 -0.00061 0.00000 -0.09096 -0.09115 -0.97528 D23 1.11978 -0.00058 0.00000 -0.08472 -0.08457 1.03521 D24 -3.03936 -0.00069 0.00000 -0.07025 -0.07036 -3.10972 D25 1.12703 -0.00096 0.00000 -0.09417 -0.09435 1.03269 D26 3.13094 -0.00093 0.00000 -0.08793 -0.08776 3.04318 D27 -1.02820 -0.00104 0.00000 -0.07345 -0.07356 -1.10176 D28 -3.04476 -0.00077 0.00000 -0.08798 -0.08831 -3.13307 D29 -1.04086 -0.00074 0.00000 -0.08175 -0.08172 -1.12258 D30 1.08319 -0.00084 0.00000 -0.06727 -0.06752 1.01568 D31 -0.12048 0.00224 0.00000 0.08454 0.08430 -0.03618 D32 -3.13079 0.00222 0.00000 0.11769 0.11746 -3.01332 D33 2.94180 0.00059 0.00000 0.00203 0.00199 2.94379 D34 -0.06851 0.00057 0.00000 0.03517 0.03516 -0.03335 D35 -0.20257 0.00093 0.00000 0.07231 0.07205 -0.13052 D36 -1.94894 0.00151 0.00000 0.05125 0.05126 -1.89768 D37 1.64061 -0.00045 0.00000 0.04441 0.04424 1.68485 D38 -2.00021 0.00199 0.00000 0.10106 0.10103 -1.89918 D39 2.53660 0.00257 0.00000 0.08001 0.08025 2.61685 D40 -0.15703 0.00061 0.00000 0.07317 0.07322 -0.08381 D41 1.62330 0.00012 0.00000 0.07032 0.07009 1.69339 D42 -0.12307 0.00070 0.00000 0.04926 0.04930 -0.07376 D43 -2.81670 -0.00126 0.00000 0.04243 0.04228 -2.77442 Item Value Threshold Converged? Maximum Force 0.018682 0.000450 NO RMS Force 0.002375 0.000300 NO Maximum Displacement 0.180112 0.001800 NO RMS Displacement 0.046382 0.001200 NO Predicted change in Energy=-1.991428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144851 2.401831 2.314024 2 1 0 -0.243916 2.354662 2.944116 3 1 0 -1.537064 3.414340 2.146393 4 6 0 -0.097248 -0.220966 2.229376 5 1 0 0.310587 -1.222895 2.037352 6 1 0 0.548808 0.428500 2.840351 7 6 0 -1.971837 1.305833 2.162830 8 1 0 -3.032298 1.452234 1.901816 9 6 0 -1.457914 0.006592 2.141767 10 1 0 -2.138613 -0.824064 1.896745 11 6 0 0.518730 0.831769 0.508114 12 1 0 1.561404 0.551575 0.719290 13 1 0 -0.023122 0.148262 -0.162333 14 6 0 0.112874 2.149714 0.610437 15 1 0 -0.700543 2.527350 -0.025918 16 1 0 0.812039 2.913814 0.980283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100421 0.000000 3 H 1.098683 1.852434 0.000000 4 C 2.825544 2.676980 3.910934 0.000000 5 H 3.915800 3.732105 4.992960 1.098665 0.000000 6 H 2.653213 2.085492 3.707786 1.101128 1.851665 7 C 1.381296 2.167063 2.152928 2.418601 3.408764 8 H 2.152697 3.110602 2.478992 3.394321 4.283640 9 C 2.421745 2.762424 3.408670 1.382343 2.156418 10 H 3.401188 3.845928 4.288153 2.154424 2.485441 11 C 2.914431 2.972362 3.685094 2.109603 2.569735 12 H 3.645605 3.385284 4.453374 2.372405 2.539798 13 H 3.531175 3.816671 4.276623 2.421177 2.613436 14 C 2.132520 2.369675 2.584712 2.878409 3.667379 15 H 2.385056 3.009889 2.491075 3.606045 4.398160 16 H 2.422893 2.298768 2.669948 3.494836 4.298978 6 7 8 9 10 6 H 0.000000 7 C 2.753616 0.000000 8 H 3.840990 1.101880 0.000000 9 C 2.166324 1.397350 2.150847 0.000000 10 H 3.111517 2.152923 2.445451 1.101534 0.000000 11 C 2.367037 3.027498 3.864865 2.693856 3.425135 12 H 2.353592 3.890566 4.828214 3.381823 4.119333 13 H 3.069487 3.247129 3.875074 2.718010 3.108138 14 C 2.850462 2.732778 3.470770 3.066808 3.945521 15 H 3.765840 2.810500 3.210782 3.409793 4.122700 16 H 3.115434 3.425491 4.214780 3.866998 4.849534 11 12 13 14 15 11 C 0.000000 12 H 1.100124 0.000000 13 H 1.100129 1.857590 0.000000 14 C 1.382811 2.159661 2.149762 0.000000 15 H 2.155646 3.094418 2.477412 1.099638 0.000000 16 H 2.154968 2.491954 3.106662 1.099758 1.857337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416907 1.421101 0.488452 2 1 0 -0.134887 1.085559 1.497810 3 1 0 -0.313962 2.501393 0.316769 4 6 0 -0.349705 -1.403251 0.535575 5 1 0 -0.222842 -2.489450 0.430020 6 1 0 -0.043212 -0.997866 1.512411 7 6 0 -1.263715 0.672139 -0.305242 8 1 0 -1.856554 1.166387 -1.091625 9 6 0 -1.246653 -0.724612 -0.268045 10 1 0 -1.850711 -1.277515 -1.004787 11 6 0 1.446605 -0.676887 -0.298743 12 1 0 2.016920 -1.292058 0.413001 13 1 0 1.243528 -1.151766 -1.270100 14 6 0 1.467085 0.702648 -0.205840 15 1 0 1.350590 1.318123 -1.109623 16 1 0 1.990866 1.190366 0.629177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3841425 3.8516944 2.4548836 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 142.2031252191 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) = 0.111957311364 A.U. after 14 cycles Convg = 0.7488D-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 0.000434045 0.000122348 -0.000733148 2 1 0.000161933 -0.000020323 -0.000062592 3 1 -0.000030630 0.000056751 0.000132112 4 6 0.000056006 -0.000092013 0.000057620 5 1 -0.000424432 -0.000248965 -0.000027979 6 1 0.000254816 -0.000158279 -0.000080345 7 6 -0.000456277 0.000358120 0.001011581 8 1 0.000080780 0.000219739 -0.000192854 9 6 0.000055626 -0.000251630 0.000617561 10 1 0.000284794 0.000020080 -0.000833747 11 6 -0.000081058 0.000208867 -0.000307421 12 1 -0.000021353 0.000315703 0.000677054 13 1 0.000514909 -0.000233518 -0.000140650 14 6 -0.000529773 -0.000085505 -0.000360802 15 1 -0.000287002 -0.000211448 0.000242530 16 1 -0.000012386 0.000000071 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011581 RMS 0.000337588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664546 RMS 0.000190664 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 11 14 15 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 --- -0.09910 0.00163 0.00946 0.01333 0.01493 Eigenvalues --- 0.01825 0.01960 0.02408 0.02750 0.03303 Eigenvalues --- 0.03615 0.03882 0.04426 0.04533 0.05044 Eigenvalues --- 0.05251 0.05459 0.05659 0.06533 0.07075 Eigenvalues --- 0.08048 0.08437 0.09130 0.09378 0.10069 Eigenvalues --- 0.10796 0.17071 0.22684 0.36685 0.38440 Eigenvalues --- 0.38507 0.39168 0.39682 0.39919 0.41273 Eigenvalues --- 0.41689 0.42107 0.44621 0.49323 0.50934 Eigenvalues --- 0.58294 0.77834 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D2 1 0.59729 0.57436 -0.18045 0.16696 0.15252 D18 R10 D1 D19 R3 1 -0.14434 0.13967 0.13906 -0.13497 -0.12900 RFO step: Lambda0=5.767132643D-08 Lambda=-5.61536487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05382116 RMS(Int)= 0.00149954 Iteration 2 RMS(Cart)= 0.00186616 RMS(Int)= 0.00047892 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00047892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07949 0.00010 0.00000 0.00090 0.00090 2.08040 R2 2.07621 0.00004 0.00000 0.00066 0.00066 2.07687 R3 2.61027 0.00004 0.00000 0.00220 0.00220 2.61248 R4 4.02988 -0.00038 0.00000 -0.02597 -0.02605 4.00383 R5 2.07618 0.00007 0.00000 0.00051 0.00051 2.07669 R6 2.08083 0.00001 0.00000 -0.00082 -0.00082 2.08001 R7 2.61225 -0.00003 0.00000 -0.00240 -0.00211 2.61014 R8 3.98657 0.00011 0.00000 0.01460 0.01449 4.00106 R9 2.08225 0.00000 0.00000 0.00009 0.00009 2.08234 R10 2.64061 0.00066 0.00000 0.00250 0.00279 2.64340 R11 2.08160 -0.00001 0.00000 0.00036 0.00036 2.08196 R12 2.07893 0.00003 0.00000 0.00087 0.00087 2.07980 R13 2.07894 -0.00002 0.00000 -0.00101 -0.00101 2.07793 R14 2.61313 -0.00007 0.00000 0.00108 0.00080 2.61393 R15 2.07801 0.00000 0.00000 0.00012 0.00012 2.07814 R16 2.07824 -0.00001 0.00000 0.00083 0.00083 2.07907 A1 2.00329 -0.00002 0.00000 0.00199 0.00189 2.00518 A2 2.11628 0.00012 0.00000 -0.00010 -0.00015 2.11613 A3 1.54028 -0.00007 0.00000 0.01259 0.01263 1.55291 A4 2.09531 -0.00009 0.00000 -0.00346 -0.00322 2.09209 A5 1.76972 0.00013 0.00000 0.00389 0.00450 1.77422 A6 1.74351 -0.00010 0.00000 -0.01103 -0.01196 1.73155 A7 2.00101 0.00003 0.00000 0.00557 0.00552 2.00653 A8 2.09952 -0.00001 0.00000 -0.00748 -0.00740 2.09212 A9 1.77633 0.00011 0.00000 0.00013 0.00086 1.77719 A10 2.11250 -0.00003 0.00000 0.00085 0.00094 2.11344 A11 1.55787 0.00015 0.00000 0.00013 0.00015 1.55802 A12 1.72496 -0.00022 0.00000 0.00309 0.00209 1.72705 A13 2.09059 -0.00031 0.00000 -0.00767 -0.00750 2.08310 A14 2.11671 0.00005 0.00000 -0.00044 -0.00089 2.11582 A15 2.06454 0.00021 0.00000 0.00578 0.00589 2.07043 A16 2.11078 0.00003 0.00000 0.00386 0.00369 2.11447 A17 2.09235 -0.00022 0.00000 -0.00907 -0.00906 2.08329 A18 2.06829 0.00016 0.00000 0.00219 0.00210 2.07039 A19 1.56382 -0.00011 0.00000 0.00973 0.01085 1.57467 A20 1.61420 -0.00012 0.00000 -0.02445 -0.02366 1.59053 A21 1.90661 0.00014 0.00000 0.01045 0.00824 1.91485 A22 2.01037 0.00001 0.00000 0.00108 0.00102 2.01139 A23 2.10217 -0.00006 0.00000 -0.00922 -0.00921 2.09295 A24 2.08597 0.00008 0.00000 0.00959 0.00988 2.09585 A25 1.92292 0.00015 0.00000 0.00307 0.00083 1.92375 A26 1.55622 -0.00003 0.00000 0.02741 0.02844 1.58467 A27 1.59495 -0.00023 0.00000 -0.02667 -0.02594 1.56902 A28 2.09624 0.00003 0.00000 -0.00221 -0.00231 2.09392 A29 2.09496 -0.00005 0.00000 -0.00048 -0.00030 2.09466 A30 2.01117 0.00007 0.00000 0.00124 0.00137 2.01254 D1 2.70247 0.00026 0.00000 0.00930 0.00947 2.71193 D2 -0.60312 -0.00007 0.00000 -0.00687 -0.00698 -0.61010 D3 -0.03028 0.00021 0.00000 0.01337 0.01326 -0.01702 D4 2.94732 -0.00012 0.00000 -0.00281 -0.00319 2.94413 D5 -1.94022 0.00014 0.00000 0.01742 0.01702 -1.92320 D6 1.03738 -0.00018 0.00000 0.00124 0.00058 1.03796 D7 1.32504 -0.00009 0.00000 -0.09386 -0.09387 1.23117 D8 -2.82983 -0.00004 0.00000 -0.08399 -0.08383 -2.91366 D9 -0.81886 0.00003 0.00000 -0.08207 -0.08224 -0.90110 D10 -2.95213 -0.00011 0.00000 -0.08898 -0.08893 -3.04105 D11 -0.82381 -0.00006 0.00000 -0.07910 -0.07889 -0.90270 D12 1.18716 0.00001 0.00000 -0.07719 -0.07730 1.10986 D13 -0.79447 -0.00019 0.00000 -0.09532 -0.09513 -0.88960 D14 1.33385 -0.00014 0.00000 -0.08544 -0.08510 1.24875 D15 -2.93837 -0.00007 0.00000 -0.08353 -0.08350 -3.02187 D16 -2.95500 -0.00005 0.00000 -0.00607 -0.00560 -2.96060 D17 0.01989 -0.00025 0.00000 -0.02711 -0.02694 -0.00705 D18 0.60119 -0.00002 0.00000 -0.00436 -0.00422 0.59698 D19 -2.70709 -0.00022 0.00000 -0.02540 -0.02556 -2.73265 D20 -1.04792 -0.00007 0.00000 -0.00659 -0.00588 -1.05381 D21 1.92697 -0.00027 0.00000 -0.02763 -0.02722 1.89975 D22 -0.97528 -0.00035 0.00000 -0.10201 -0.10189 -1.07717 D23 1.03521 -0.00034 0.00000 -0.10081 -0.10081 0.93440 D24 -3.10972 -0.00027 0.00000 -0.09824 -0.09826 3.07521 D25 1.03269 -0.00028 0.00000 -0.09626 -0.09613 0.93656 D26 3.04318 -0.00027 0.00000 -0.09505 -0.09505 2.94813 D27 -1.10176 -0.00019 0.00000 -0.09249 -0.09249 -1.19425 D28 -3.13307 -0.00030 0.00000 -0.09513 -0.09498 3.05514 D29 -1.12258 -0.00029 0.00000 -0.09392 -0.09390 -1.21647 D30 1.01568 -0.00022 0.00000 -0.09136 -0.09134 0.92434 D31 -0.03618 0.00037 0.00000 0.04099 0.04098 0.00480 D32 -3.01332 0.00060 0.00000 0.06280 0.06321 -2.95012 D33 2.94379 0.00000 0.00000 0.02383 0.02343 2.96723 D34 -0.03335 0.00023 0.00000 0.04564 0.04567 0.01232 D35 -0.13052 0.00026 0.00000 0.11164 0.11192 -0.01861 D36 -1.89768 0.00019 0.00000 0.07627 0.07669 -1.82098 D37 1.68485 0.00004 0.00000 0.07968 0.07955 1.76440 D38 -1.89918 0.00033 0.00000 0.09681 0.09725 -1.80193 D39 2.61685 0.00026 0.00000 0.06145 0.06203 2.67888 D40 -0.08381 0.00011 0.00000 0.06486 0.06489 -0.01892 D41 1.69339 0.00024 0.00000 0.09285 0.09272 1.78611 D42 -0.07376 0.00017 0.00000 0.05748 0.05750 -0.01627 D43 -2.77442 0.00003 0.00000 0.06089 0.06036 -2.71407 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.184058 0.001800 NO RMS Displacement 0.053766 0.001200 NO Predicted change in Energy=-3.418516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115063 2.405051 2.324735 2 1 0 -0.200926 2.338052 2.934523 3 1 0 -1.499193 3.424188 2.177526 4 6 0 -0.113461 -0.239942 2.224930 5 1 0 0.269733 -1.247717 2.012291 6 1 0 0.539179 0.381469 2.856945 7 6 0 -1.962919 1.322450 2.182194 8 1 0 -3.023258 1.495371 1.937186 9 6 0 -1.467583 0.015302 2.130081 10 1 0 -2.150967 -0.796690 1.834358 11 6 0 0.545350 0.841703 0.528216 12 1 0 1.592003 0.628151 0.793158 13 1 0 0.074278 0.112483 -0.146647 14 6 0 0.069422 2.139092 0.588272 15 1 0 -0.771247 2.446042 -0.050792 16 1 0 0.731687 2.953550 0.917667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100898 0.000000 3 H 1.099030 1.854247 0.000000 4 C 2.830045 2.675299 3.917697 0.000000 5 H 3.918928 3.732261 4.998310 1.098937 0.000000 6 H 2.667329 2.093321 3.724877 1.100696 1.854801 7 C 1.382462 2.168425 2.152293 2.421445 3.408719 8 H 2.149167 3.109718 2.469994 3.400151 4.286486 9 C 2.423440 2.765269 3.409363 1.381229 2.151130 10 H 3.400693 3.852225 4.284669 2.148010 2.468781 11 C 2.903189 2.930239 3.683695 2.117268 2.577619 12 H 3.582081 3.274721 4.392014 2.390014 2.598762 13 H 3.574650 3.810840 4.341080 2.404959 2.559172 14 C 2.118736 2.370141 2.576384 2.893424 3.679461 15 H 2.400629 3.041222 2.540093 3.581355 4.357041 16 H 2.385619 2.305713 2.604913 3.552690 4.366033 6 7 8 9 10 6 H 0.000000 7 C 2.757033 0.000000 8 H 3.844176 1.101929 0.000000 9 C 2.165526 1.398825 2.155907 0.000000 10 H 3.109764 2.155716 2.454589 1.101725 0.000000 11 C 2.373779 3.042724 3.891971 2.702000 3.414742 12 H 2.329915 3.879297 4.833374 3.394704 4.138127 13 H 3.051237 3.322302 3.981138 2.751412 3.114914 14 C 2.908056 2.708856 3.434911 3.041389 3.886088 15 H 3.799291 2.769253 3.150775 3.339100 3.996590 16 H 3.226989 3.394174 4.155155 3.865234 4.818124 11 12 13 14 15 11 C 0.000000 12 H 1.100582 0.000000 13 H 1.099595 1.858127 0.000000 14 C 1.383233 2.154802 2.155753 0.000000 15 H 2.154665 3.098698 2.483867 1.099702 0.000000 16 H 2.155526 2.482564 3.104289 1.100199 1.858571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413480 1.410749 0.508883 2 1 0 -0.117155 1.055884 1.508002 3 1 0 -0.323013 2.495566 0.357710 4 6 0 -0.354677 -1.418666 0.519361 5 1 0 -0.225969 -2.501727 0.384911 6 1 0 -0.072005 -1.036945 1.512295 7 6 0 -1.267188 0.673121 -0.290048 8 1 0 -1.862287 1.186255 -1.062576 9 6 0 -1.236189 -0.725357 -0.286897 10 1 0 -1.798254 -1.267499 -1.064047 11 6 0 1.464999 -0.665651 -0.258182 12 1 0 2.026374 -1.211919 0.514950 13 1 0 1.313143 -1.211034 -1.200841 14 6 0 1.440944 0.717316 -0.245642 15 1 0 1.285042 1.272602 -1.181963 16 1 0 1.967668 1.269748 0.546708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3679203 3.8695903 2.4587981 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 142.2243180837 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) = 0.111693479071 A.U. after 14 cycles Convg = 0.4089D-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 -0.000222416 -0.001020456 -0.000010300 2 1 -0.000117011 0.000118015 -0.000135883 3 1 0.000183597 -0.000018355 0.000216544 4 6 0.000520575 0.000059503 0.000053341 5 1 0.000356638 0.000208392 -0.000104287 6 1 0.000369165 -0.000240888 -0.000076986 7 6 0.000496287 -0.000880693 -0.000171737 8 1 0.000035389 -0.000579648 -0.000105476 9 6 -0.001368017 0.001745454 -0.000322771 10 1 -0.000641422 0.000274335 0.000504298 11 6 0.000453182 0.000193682 0.000503360 12 1 -0.000263726 -0.000089505 0.000177610 13 1 0.000026066 0.000142632 -0.000124668 14 6 -0.000039100 0.000092849 -0.000112153 15 1 -0.000057467 -0.000006811 0.000151311 16 1 0.000268259 0.000001496 -0.000442202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745454 RMS 0.000456401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002123780 RMS 0.000340969 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 11 15 19 20 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 --- -0.09979 0.00146 0.00978 0.01356 0.01503 Eigenvalues --- 0.01792 0.01915 0.02417 0.02781 0.03256 Eigenvalues --- 0.03603 0.03889 0.04493 0.04552 0.05040 Eigenvalues --- 0.05178 0.05459 0.05726 0.06591 0.07080 Eigenvalues --- 0.08043 0.08601 0.09154 0.09348 0.10096 Eigenvalues --- 0.10960 0.17045 0.22696 0.37038 0.38439 Eigenvalues --- 0.38509 0.39173 0.39702 0.39920 0.41276 Eigenvalues --- 0.41723 0.42107 0.44633 0.49401 0.51183 Eigenvalues --- 0.58442 0.77841 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D2 1 -0.59960 -0.57338 0.17989 -0.16512 -0.14931 D18 R10 D19 D1 R3 1 0.14894 -0.14308 0.13805 -0.13618 0.12792 RFO step: Lambda0=1.194066852D-06 Lambda=-1.12489396D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541590 RMS(Int)= 0.00012757 Iteration 2 RMS(Cart)= 0.00015449 RMS(Int)= 0.00004058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08040 -0.00018 0.00000 0.00007 0.00007 2.08047 R2 2.07687 -0.00011 0.00000 -0.00031 -0.00031 2.07655 R3 2.61248 -0.00031 0.00000 -0.00237 -0.00233 2.61014 R4 4.00383 0.00022 0.00000 0.00400 0.00401 4.00784 R5 2.07669 -0.00005 0.00000 -0.00022 -0.00022 2.07647 R6 2.08001 0.00004 0.00000 -0.00007 -0.00007 2.07994 R7 2.61014 0.00129 0.00000 0.00035 0.00034 2.61048 R8 4.00106 -0.00022 0.00000 0.00275 0.00272 4.00378 R9 2.08234 -0.00010 0.00000 -0.00031 -0.00031 2.08203 R10 2.64340 -0.00212 0.00000 -0.00447 -0.00445 2.63895 R11 2.08196 0.00006 0.00000 0.00023 0.00023 2.08219 R12 2.07980 -0.00019 0.00000 -0.00087 -0.00087 2.07893 R13 2.07793 -0.00003 0.00000 0.00030 0.00030 2.07824 R14 2.61393 -0.00024 0.00000 -0.00102 -0.00105 2.61288 R15 2.07814 -0.00005 0.00000 -0.00023 -0.00023 2.07791 R16 2.07907 0.00003 0.00000 -0.00031 -0.00031 2.07877 A1 2.00518 -0.00008 0.00000 -0.00316 -0.00317 2.00201 A2 2.11613 0.00003 0.00000 0.00082 0.00082 2.11696 A3 1.55291 -0.00022 0.00000 -0.00487 -0.00485 1.54806 A4 2.09209 -0.00004 0.00000 0.00364 0.00365 2.09574 A5 1.77422 -0.00022 0.00000 -0.00030 -0.00027 1.77395 A6 1.73155 0.00061 0.00000 0.00130 0.00122 1.73277 A7 2.00653 -0.00022 0.00000 -0.00515 -0.00521 2.00132 A8 2.09212 0.00016 0.00000 0.00176 0.00181 2.09393 A9 1.77719 -0.00021 0.00000 -0.00705 -0.00702 1.77017 A10 2.11344 0.00013 0.00000 0.00505 0.00505 2.11849 A11 1.55802 -0.00026 0.00000 -0.00946 -0.00949 1.54853 A12 1.72705 0.00027 0.00000 0.01144 0.01136 1.73841 A13 2.08310 0.00065 0.00000 0.00800 0.00800 2.09110 A14 2.11582 -0.00008 0.00000 -0.00165 -0.00167 2.11415 A15 2.07043 -0.00055 0.00000 -0.00536 -0.00536 2.06507 A16 2.11447 -0.00006 0.00000 0.00054 0.00045 2.11493 A17 2.08329 0.00073 0.00000 0.00814 0.00816 2.09144 A18 2.07039 -0.00065 0.00000 -0.00668 -0.00668 2.06371 A19 1.57467 -0.00016 0.00000 -0.00097 -0.00094 1.57374 A20 1.59053 0.00012 0.00000 -0.00523 -0.00513 1.58540 A21 1.91485 0.00001 0.00000 0.00319 0.00301 1.91786 A22 2.01139 0.00002 0.00000 -0.00053 -0.00054 2.01085 A23 2.09295 0.00017 0.00000 0.00388 0.00392 2.09687 A24 2.09585 -0.00018 0.00000 -0.00223 -0.00223 2.09362 A25 1.92375 -0.00047 0.00000 -0.00529 -0.00544 1.91831 A26 1.58467 0.00004 0.00000 0.00167 0.00170 1.58637 A27 1.56902 0.00051 0.00000 0.00394 0.00402 1.57304 A28 2.09392 0.00014 0.00000 -0.00086 -0.00085 2.09307 A29 2.09466 -0.00015 0.00000 0.00103 0.00105 2.09570 A30 2.01254 -0.00001 0.00000 -0.00016 -0.00017 2.01238 D1 2.71193 -0.00009 0.00000 0.00673 0.00674 2.71868 D2 -0.61010 -0.00003 0.00000 0.01264 0.01265 -0.59745 D3 -0.01702 0.00015 0.00000 0.00378 0.00377 -0.01325 D4 2.94413 0.00021 0.00000 0.00969 0.00967 2.95381 D5 -1.92320 0.00003 0.00000 0.00193 0.00192 -1.92128 D6 1.03796 0.00008 0.00000 0.00784 0.00782 1.04578 D7 1.23117 0.00000 0.00000 -0.02415 -0.02415 1.20702 D8 -2.91366 0.00005 0.00000 -0.02568 -0.02569 -2.93935 D9 -0.90110 0.00005 0.00000 -0.02577 -0.02578 -0.92688 D10 -3.04105 -0.00014 0.00000 -0.02848 -0.02848 -3.06953 D11 -0.90270 -0.00009 0.00000 -0.03001 -0.03001 -0.93271 D12 1.10986 -0.00010 0.00000 -0.03010 -0.03010 1.07976 D13 -0.88960 -0.00004 0.00000 -0.02422 -0.02422 -0.91382 D14 1.24875 0.00001 0.00000 -0.02575 -0.02575 1.22300 D15 -3.02187 0.00001 0.00000 -0.02584 -0.02584 -3.04771 D16 -2.96060 0.00013 0.00000 0.01411 0.01410 -2.94650 D17 -0.00705 0.00022 0.00000 0.02581 0.02584 0.01879 D18 0.59698 0.00001 0.00000 0.01069 0.01068 0.60766 D19 -2.73265 0.00010 0.00000 0.02240 0.02242 -2.71023 D20 -1.05381 0.00012 0.00000 0.01380 0.01384 -1.03997 D21 1.89975 0.00021 0.00000 0.02551 0.02558 1.92532 D22 -1.07717 0.00016 0.00000 -0.02062 -0.02065 -1.09782 D23 0.93440 0.00017 0.00000 -0.02124 -0.02127 0.91313 D24 3.07521 0.00003 0.00000 -0.02516 -0.02520 3.05001 D25 0.93656 -0.00015 0.00000 -0.02863 -0.02860 0.90796 D26 2.94813 -0.00013 0.00000 -0.02925 -0.02923 2.91891 D27 -1.19425 -0.00027 0.00000 -0.03317 -0.03316 -1.22740 D28 3.05514 -0.00004 0.00000 -0.02425 -0.02428 3.03086 D29 -1.21647 -0.00003 0.00000 -0.02487 -0.02491 -1.24138 D30 0.92434 -0.00016 0.00000 -0.02879 -0.02884 0.89550 D31 0.00480 -0.00009 0.00000 -0.00806 -0.00805 -0.00326 D32 -2.95012 -0.00033 0.00000 -0.02124 -0.02116 -2.97127 D33 2.96723 0.00008 0.00000 -0.00085 -0.00089 2.96634 D34 0.01232 -0.00015 0.00000 -0.01403 -0.01399 -0.00168 D35 -0.01861 -0.00016 0.00000 0.02880 0.02876 0.01015 D36 -1.82098 0.00004 0.00000 0.03073 0.03073 -1.79026 D37 1.76440 0.00010 0.00000 0.03073 0.03069 1.79509 D38 -1.80193 -0.00005 0.00000 0.02599 0.02598 -1.77595 D39 2.67888 0.00015 0.00000 0.02792 0.02795 2.70683 D40 -0.01892 0.00021 0.00000 0.02792 0.02792 0.00900 D41 1.78611 -0.00009 0.00000 0.02325 0.02320 1.80931 D42 -0.01627 0.00011 0.00000 0.02518 0.02517 0.00891 D43 -2.71407 0.00016 0.00000 0.02518 0.02514 -2.68893 Item Value Threshold Converged? Maximum Force 0.002124 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.059621 0.001800 NO RMS Displacement 0.015407 0.001200 NO Predicted change in Energy=-5.700503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111782 2.401397 2.325952 2 1 0 -0.192677 2.326713 2.927391 3 1 0 -1.488492 3.424404 2.187926 4 6 0 -0.121146 -0.242794 2.218773 5 1 0 0.260095 -1.248617 1.994305 6 1 0 0.540298 0.368571 2.851368 7 6 0 -1.964567 1.324421 2.182178 8 1 0 -3.026072 1.494663 1.941120 9 6 0 -1.474956 0.017589 2.131121 10 1 0 -2.171508 -0.789673 1.853249 11 6 0 0.558514 0.848995 0.535031 12 1 0 1.601411 0.644849 0.819564 13 1 0 0.105828 0.112918 -0.145210 14 6 0 0.066129 2.140187 0.581722 15 1 0 -0.782960 2.426833 -0.055429 16 1 0 0.718921 2.968097 0.895580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100937 0.000000 3 H 1.098865 1.852262 0.000000 4 C 2.825702 2.666387 3.913940 0.000000 5 H 3.913392 3.722719 4.993213 1.098823 0.000000 6 H 2.671668 2.092212 3.727501 1.100659 1.851586 7 C 1.381227 2.167839 2.153278 2.419856 3.406603 8 H 2.152852 3.113386 2.479711 3.396240 4.281041 9 C 2.419172 2.758684 3.407315 1.381407 2.152301 10 H 3.395495 3.844660 4.282167 2.153292 2.478551 11 C 2.899524 2.910554 3.681715 2.118708 2.572647 12 H 3.565961 3.238881 4.375596 2.390166 2.600838 13 H 3.581389 3.798798 4.353311 2.401346 2.540689 14 C 2.120859 2.367263 2.577974 2.897172 3.676549 15 H 2.404110 3.042315 2.554519 3.568879 4.335702 16 H 2.391356 2.317464 2.598277 3.573006 4.381598 6 7 8 9 10 6 H 0.000000 7 C 2.763298 0.000000 8 H 3.849108 1.101764 0.000000 9 C 2.168685 1.396473 2.150304 0.000000 10 H 3.113143 2.149514 2.440531 1.101847 0.000000 11 C 2.365704 3.050420 3.904259 2.715464 3.446150 12 H 2.308792 3.877464 4.836700 3.402598 4.166685 13 H 3.038684 3.342305 4.008839 2.773022 3.161450 14 C 2.918005 2.711209 3.438949 3.046474 3.899728 15 H 3.799596 2.760143 3.144313 3.326307 3.989614 16 H 3.257998 3.399722 4.158020 3.878809 4.836583 11 12 13 14 15 11 C 0.000000 12 H 1.100121 0.000000 13 H 1.099755 1.857553 0.000000 14 C 1.382679 2.156315 2.154025 0.000000 15 H 2.153549 3.102629 2.480364 1.099582 0.000000 16 H 2.155533 2.486373 3.100189 1.100036 1.858234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402174 1.407725 0.513902 2 1 0 -0.098772 1.040885 1.506593 3 1 0 -0.303865 2.493422 0.375689 4 6 0 -0.365487 -1.417735 0.509763 5 1 0 -0.238106 -2.499343 0.363786 6 1 0 -0.074085 -1.051181 1.505843 7 6 0 -1.264369 0.683362 -0.285915 8 1 0 -1.862362 1.199073 -1.054245 9 6 0 -1.247378 -0.713007 -0.286423 10 1 0 -1.834434 -1.241297 -1.054760 11 6 0 1.467528 -0.673246 -0.248338 12 1 0 2.015744 -1.213185 0.537913 13 1 0 1.324267 -1.229673 -1.186062 14 6 0 1.446549 0.709254 -0.255774 15 1 0 1.278238 1.250235 -1.198160 16 1 0 1.985372 1.272939 0.520118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3834096 3.8541729 2.4537804 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 142.2095309315 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) = 0.111666693312 A.U. after 13 cycles Convg = 0.4776D-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 0.000269248 0.000751151 -0.000050810 2 1 -0.000156061 -0.000007019 0.000051394 3 1 -0.000061357 -0.000031107 -0.000026407 4 6 0.000463106 -0.000683206 -0.000046553 5 1 -0.000015442 -0.000208172 0.000139289 6 1 -0.000130119 0.000142972 0.000114314 7 6 -0.000622109 0.000866608 0.000489954 8 1 -0.000005690 0.000290627 -0.000088030 9 6 -0.000037621 -0.001054758 -0.000005811 10 1 0.000308169 -0.000255623 -0.000205298 11 6 -0.000211476 -0.000019099 -0.000209749 12 1 0.000092621 0.000220911 -0.000076751 13 1 -0.000054238 -0.000045124 0.000092429 14 6 0.000156694 -0.000112524 -0.000281395 15 1 -0.000004412 0.000134264 -0.000053145 16 1 0.000008690 0.000010100 0.000156571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054758 RMS 0.000309003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001768647 RMS 0.000239414 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 15 16 18 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09986 0.00050 0.01002 0.01256 0.01637 Eigenvalues --- 0.01813 0.01863 0.02396 0.02767 0.03236 Eigenvalues --- 0.03598 0.03900 0.04476 0.04543 0.04959 Eigenvalues --- 0.05088 0.05462 0.05742 0.06628 0.07079 Eigenvalues --- 0.08100 0.08647 0.09173 0.09366 0.10141 Eigenvalues --- 0.10973 0.17039 0.22656 0.37174 0.38440 Eigenvalues --- 0.38512 0.39176 0.39721 0.39948 0.41277 Eigenvalues --- 0.41742 0.42107 0.44637 0.49484 0.51724 Eigenvalues --- 0.58544 0.77912 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D18 1 0.59752 0.57752 -0.17398 0.16837 -0.15133 D2 R10 D19 D1 R3 1 0.14955 0.14456 -0.13585 0.13476 -0.13087 RFO step: Lambda0=1.196152838D-06 Lambda=-2.50691160D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382321 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08047 -0.00010 0.00000 -0.00023 -0.00023 2.08024 R2 2.07655 0.00000 0.00000 0.00008 0.00008 2.07664 R3 2.61014 0.00045 0.00000 0.00186 0.00186 2.61200 R4 4.00784 0.00016 0.00000 -0.00436 -0.00436 4.00348 R5 2.07647 0.00016 0.00000 0.00012 0.00012 2.07659 R6 2.07994 0.00007 0.00000 0.00007 0.00007 2.08001 R7 2.61048 0.00033 0.00000 0.00120 0.00120 2.61168 R8 4.00378 0.00037 0.00000 0.00195 0.00195 4.00573 R9 2.08203 0.00007 0.00000 0.00008 0.00008 2.08211 R10 2.63895 0.00177 0.00000 0.00232 0.00232 2.64127 R11 2.08219 0.00004 0.00000 -0.00006 -0.00006 2.08213 R12 2.07893 0.00003 0.00000 0.00020 0.00020 2.07913 R13 2.07824 0.00000 0.00000 -0.00025 -0.00025 2.07798 R14 2.61288 0.00016 0.00000 0.00047 0.00047 2.61336 R15 2.07791 0.00007 0.00000 0.00009 0.00009 2.07800 R16 2.07877 0.00006 0.00000 0.00034 0.00034 2.07910 A1 2.00201 0.00001 0.00000 0.00100 0.00100 2.00300 A2 2.11696 -0.00004 0.00000 -0.00108 -0.00109 2.11587 A3 1.54806 0.00016 0.00000 0.00370 0.00370 1.55176 A4 2.09574 0.00003 0.00000 -0.00167 -0.00167 2.09407 A5 1.77395 0.00013 0.00000 0.00075 0.00076 1.77470 A6 1.73277 -0.00028 0.00000 0.00024 0.00023 1.73300 A7 2.00132 0.00005 0.00000 0.00163 0.00162 2.00294 A8 2.09393 0.00005 0.00000 0.00006 0.00006 2.09399 A9 1.77017 0.00029 0.00000 0.00389 0.00389 1.77406 A10 2.11849 -0.00012 0.00000 -0.00223 -0.00223 2.11626 A11 1.54853 0.00015 0.00000 0.00216 0.00215 1.55069 A12 1.73841 -0.00036 0.00000 -0.00439 -0.00439 1.73402 A13 2.09110 -0.00035 0.00000 -0.00288 -0.00289 2.08822 A14 2.11415 0.00008 0.00000 0.00051 0.00051 2.11466 A15 2.06507 0.00024 0.00000 0.00175 0.00175 2.06682 A16 2.11493 -0.00001 0.00000 -0.00012 -0.00012 2.11480 A17 2.09144 -0.00041 0.00000 -0.00343 -0.00343 2.08802 A18 2.06371 0.00041 0.00000 0.00300 0.00300 2.06671 A19 1.57374 -0.00001 0.00000 0.00038 0.00038 1.57412 A20 1.58540 -0.00021 0.00000 -0.00027 -0.00027 1.58514 A21 1.91786 0.00034 0.00000 0.00089 0.00088 1.91874 A22 2.01085 0.00008 0.00000 0.00081 0.00081 2.01166 A23 2.09687 -0.00020 0.00000 -0.00239 -0.00239 2.09448 A24 2.09362 0.00008 0.00000 0.00121 0.00121 2.09483 A25 1.91831 0.00019 0.00000 0.00051 0.00051 1.91882 A26 1.58637 -0.00009 0.00000 0.00078 0.00078 1.58715 A27 1.57304 -0.00012 0.00000 0.00003 0.00003 1.57307 A28 2.09307 0.00004 0.00000 0.00101 0.00101 2.09409 A29 2.09570 -0.00003 0.00000 -0.00131 -0.00131 2.09439 A30 2.01238 -0.00002 0.00000 -0.00028 -0.00028 2.01209 D1 2.71868 0.00003 0.00000 -0.00190 -0.00190 2.71677 D2 -0.59745 -0.00011 0.00000 -0.00591 -0.00591 -0.60335 D3 -0.01325 0.00003 0.00000 0.00286 0.00286 -0.01040 D4 2.95381 -0.00012 0.00000 -0.00115 -0.00115 2.95266 D5 -1.92128 0.00004 0.00000 0.00241 0.00241 -1.91887 D6 1.04578 -0.00011 0.00000 -0.00159 -0.00159 1.04418 D7 1.20702 -0.00004 0.00000 0.00417 0.00417 1.21119 D8 -2.93935 0.00002 0.00000 0.00575 0.00575 -2.93361 D9 -0.92688 0.00000 0.00000 0.00547 0.00547 -0.92141 D10 -3.06953 0.00001 0.00000 0.00605 0.00605 -3.06348 D11 -0.93271 0.00007 0.00000 0.00763 0.00763 -0.92509 D12 1.07976 0.00005 0.00000 0.00735 0.00735 1.08711 D13 -0.91382 -0.00001 0.00000 0.00460 0.00459 -0.90922 D14 1.22300 0.00005 0.00000 0.00617 0.00617 1.22917 D15 -3.04771 0.00003 0.00000 0.00589 0.00589 -3.04182 D16 -2.94650 -0.00004 0.00000 -0.00478 -0.00478 -2.95128 D17 0.01879 -0.00009 0.00000 -0.00812 -0.00812 0.01067 D18 0.60766 0.00001 0.00000 -0.00362 -0.00362 0.60404 D19 -2.71023 -0.00004 0.00000 -0.00697 -0.00696 -2.71719 D20 -1.03997 0.00009 0.00000 -0.00297 -0.00297 -1.04294 D21 1.92532 0.00003 0.00000 -0.00632 -0.00631 1.91901 D22 -1.09782 -0.00009 0.00000 0.00352 0.00351 -1.09430 D23 0.91313 -0.00001 0.00000 0.00433 0.00432 0.91746 D24 3.05001 0.00006 0.00000 0.00575 0.00575 3.05576 D25 0.90796 0.00001 0.00000 0.00591 0.00591 0.91387 D26 2.91891 0.00009 0.00000 0.00672 0.00672 2.92563 D27 -1.22740 0.00016 0.00000 0.00814 0.00815 -1.21925 D28 3.03086 -0.00011 0.00000 0.00370 0.00370 3.03456 D29 -1.24138 -0.00004 0.00000 0.00451 0.00451 -1.23686 D30 0.89550 0.00004 0.00000 0.00594 0.00594 0.90144 D31 -0.00326 0.00010 0.00000 0.00378 0.00378 0.00052 D32 -2.97127 0.00024 0.00000 0.00770 0.00771 -2.96356 D33 2.96634 -0.00010 0.00000 -0.00062 -0.00062 2.96571 D34 -0.00168 0.00003 0.00000 0.00330 0.00330 0.00163 D35 0.01015 0.00003 0.00000 -0.00557 -0.00557 0.00457 D36 -1.79026 -0.00001 0.00000 -0.00741 -0.00742 -1.79767 D37 1.79509 -0.00001 0.00000 -0.00584 -0.00585 1.78925 D38 -1.77595 -0.00008 0.00000 -0.00546 -0.00546 -1.78141 D39 2.70683 -0.00012 0.00000 -0.00730 -0.00730 2.69953 D40 0.00900 -0.00012 0.00000 -0.00573 -0.00573 0.00326 D41 1.80931 0.00003 0.00000 -0.00470 -0.00470 1.80461 D42 0.00891 -0.00001 0.00000 -0.00654 -0.00654 0.00236 D43 -2.68893 -0.00001 0.00000 -0.00497 -0.00497 -2.69390 Item Value Threshold Converged? Maximum Force 0.001769 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.014649 0.001800 NO RMS Displacement 0.003825 0.001200 NO Predicted change in Energy=-1.195262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111033 2.402513 2.324891 2 1 0 -0.194168 2.329160 2.929685 3 1 0 -1.490189 3.424521 2.185816 4 6 0 -0.119149 -0.244033 2.220954 5 1 0 0.262382 -1.250692 2.000449 6 1 0 0.539520 0.370236 2.853692 7 6 0 -1.963791 1.324078 2.182455 8 1 0 -3.024487 1.496431 1.939155 9 6 0 -1.473466 0.016224 2.130797 10 1 0 -2.165960 -0.792496 1.847205 11 6 0 0.554530 0.847993 0.533665 12 1 0 1.598709 0.643675 0.813741 13 1 0 0.098076 0.112467 -0.144433 14 6 0 0.065636 2.140691 0.582719 15 1 0 -0.781320 2.432454 -0.055032 16 1 0 0.721747 2.965330 0.898884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100817 0.000000 3 H 1.098909 1.852789 0.000000 4 C 2.828222 2.670066 3.916538 0.000000 5 H 3.916304 3.726561 4.996346 1.098886 0.000000 6 H 2.670974 2.093193 3.727523 1.100695 1.852630 7 C 1.382210 2.167974 2.153177 2.421396 3.408579 8 H 2.151994 3.112121 2.476376 3.398473 4.284151 9 C 2.421446 2.761250 3.408782 1.382040 2.152959 10 H 3.398401 3.847657 4.284221 2.151728 2.475939 11 C 2.898124 2.914673 3.680893 2.119742 2.577069 12 H 3.566481 3.245379 4.376869 2.391508 2.604356 13 H 3.578242 3.801228 4.349982 2.401943 2.546707 14 C 2.118552 2.368811 2.576573 2.899115 3.681052 15 H 2.402839 3.043674 2.551095 3.575215 4.345098 16 H 2.389423 2.316844 2.599944 3.571413 4.381701 6 7 8 9 10 6 H 0.000000 7 C 2.761691 0.000000 8 H 3.847965 1.101806 0.000000 9 C 2.167951 1.397701 2.152535 0.000000 10 H 3.112006 2.152475 2.446367 1.101817 0.000000 11 C 2.368755 3.047475 3.899389 2.712090 3.437682 12 H 2.314746 3.876562 4.834014 3.400968 4.159732 13 H 3.041392 3.336720 4.000887 2.766889 3.148244 14 C 2.918286 2.710089 3.435673 3.046102 3.896477 15 H 3.802372 2.762803 3.143997 3.330927 3.991996 16 H 3.254074 3.399026 4.156212 3.877344 4.833159 11 12 13 14 15 11 C 0.000000 12 H 1.100226 0.000000 13 H 1.099620 1.858003 0.000000 14 C 1.382929 2.155166 2.154877 0.000000 15 H 2.154432 3.101457 2.482674 1.099630 0.000000 16 H 2.155102 2.483223 3.101016 1.100214 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 -0.382718 1.413769 0.513448 2 1 0 -0.088333 1.045046 1.508023 3 1 0 -0.271649 2.497999 0.373057 4 6 0 -0.384506 -1.414452 0.511829 5 1 0 -0.273475 -2.498345 0.369006 6 1 0 -0.090581 -1.048145 1.507297 7 6 0 -1.254717 0.699454 -0.286476 8 1 0 -1.842634 1.224603 -1.056248 9 6 0 -1.255303 -0.698247 -0.287419 10 1 0 -1.842448 -1.221762 -1.058907 11 6 0 1.456529 -0.691575 -0.250631 12 1 0 2.000496 -1.239472 0.533211 13 1 0 1.303032 -1.244057 -1.188910 14 6 0 1.455163 0.691349 -0.253734 15 1 0 1.298289 1.238607 -1.194524 16 1 0 2.000615 1.243740 0.525892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759550 3.8584767 2.4544864 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 142.1989168235 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) = 0.111655385632 A.U. after 12 cycles Convg = 0.3917D-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 -0.000219543 -0.000298374 -0.000062753 2 1 -0.000042833 0.000038964 -0.000013850 3 1 0.000039185 -0.000020906 -0.000019434 4 6 -0.000206245 0.000026615 -0.000098178 5 1 0.000027797 0.000014038 0.000003843 6 1 0.000013535 -0.000004679 0.000031582 7 6 0.000304090 -0.000062221 0.000092939 8 1 0.000018779 -0.000022629 -0.000011792 9 6 0.000104318 0.000294800 -0.000035875 10 1 -0.000026844 0.000022026 0.000035710 11 6 0.000004555 -0.000104789 0.000083678 12 1 -0.000000248 0.000034844 -0.000019285 13 1 -0.000035826 0.000008647 0.000004690 14 6 0.000003386 0.000036833 0.000022670 15 1 -0.000001751 0.000035146 -0.000011168 16 1 0.000017645 0.000001685 -0.000002776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304090 RMS 0.000095110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315681 RMS 0.000055766 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 15 16 18 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09991 -0.00162 0.00970 0.01218 0.01672 Eigenvalues --- 0.01795 0.01877 0.02372 0.02761 0.03230 Eigenvalues --- 0.03598 0.03899 0.04469 0.04552 0.04921 Eigenvalues --- 0.05051 0.05467 0.05807 0.06651 0.07080 Eigenvalues --- 0.08057 0.08638 0.09227 0.09395 0.10118 Eigenvalues --- 0.10955 0.17033 0.22704 0.37396 0.38440 Eigenvalues --- 0.38514 0.39178 0.39733 0.39958 0.41283 Eigenvalues --- 0.41757 0.42106 0.44643 0.49523 0.51998 Eigenvalues --- 0.58948 0.77947 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 D18 1 0.59911 0.57619 0.17127 -0.17005 -0.15159 D2 R10 D19 D1 R3 1 0.15000 0.14594 -0.13425 0.13414 -0.13047 RFO step: Lambda0=1.980557756D-08 Lambda=-1.62565296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07979356 RMS(Int)= 0.00342616 Iteration 2 RMS(Cart)= 0.00422221 RMS(Int)= 0.00113250 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00113250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08024 -0.00005 0.00000 -0.00064 -0.00064 2.07960 R2 2.07664 -0.00003 0.00000 -0.00012 -0.00012 2.07652 R3 2.61200 -0.00031 0.00000 -0.02468 -0.02453 2.58747 R4 4.00348 -0.00003 0.00000 0.04735 0.04699 4.05047 R5 2.07659 0.00000 0.00000 -0.00066 -0.00066 2.07594 R6 2.08001 0.00002 0.00000 0.00274 0.00274 2.08275 R7 2.61168 -0.00017 0.00000 -0.00908 -0.00837 2.60330 R8 4.00573 -0.00007 0.00000 -0.03738 -0.03761 3.96813 R9 2.08211 -0.00002 0.00000 0.00110 0.00110 2.08321 R10 2.64127 -0.00032 0.00000 -0.01389 -0.01307 2.62821 R11 2.08213 -0.00001 0.00000 0.00028 0.00028 2.08241 R12 2.07913 -0.00001 0.00000 -0.00021 -0.00021 2.07892 R13 2.07798 0.00001 0.00000 0.00115 0.00115 2.07913 R14 2.61336 0.00000 0.00000 -0.00019 -0.00097 2.61239 R15 2.07800 0.00002 0.00000 -0.00010 -0.00010 2.07790 R16 2.07910 0.00001 0.00000 -0.00029 -0.00029 2.07882 A1 2.00300 -0.00002 0.00000 -0.01207 -0.01259 1.99042 A2 2.11587 -0.00001 0.00000 0.01329 0.01324 2.12911 A3 1.55176 0.00001 0.00000 -0.02474 -0.02473 1.52703 A4 2.09407 0.00003 0.00000 0.00546 0.00607 2.10014 A5 1.77470 -0.00005 0.00000 -0.01849 -0.01700 1.75771 A6 1.73300 0.00004 0.00000 0.02403 0.02172 1.75473 A7 2.00294 -0.00001 0.00000 -0.00661 -0.00675 1.99619 A8 2.09399 0.00003 0.00000 0.01003 0.01031 2.10430 A9 1.77406 -0.00002 0.00000 0.00193 0.00352 1.77757 A10 2.11626 -0.00002 0.00000 -0.00413 -0.00399 2.11227 A11 1.55069 0.00002 0.00000 0.01085 0.01096 1.56164 A12 1.73402 0.00000 0.00000 -0.01137 -0.01358 1.72044 A13 2.08822 0.00000 0.00000 0.00655 0.00694 2.09515 A14 2.11466 0.00004 0.00000 0.00618 0.00538 2.12004 A15 2.06682 -0.00004 0.00000 -0.01457 -0.01433 2.05248 A16 2.11480 0.00004 0.00000 -0.00152 -0.00175 2.11305 A17 2.08802 0.00002 0.00000 0.01507 0.01519 2.10320 A18 2.06671 -0.00005 0.00000 -0.01397 -0.01398 2.05273 A19 1.57412 0.00002 0.00000 -0.01667 -0.01415 1.55997 A20 1.58514 0.00001 0.00000 0.03737 0.03919 1.62432 A21 1.91874 -0.00002 0.00000 -0.01241 -0.01767 1.90107 A22 2.01166 0.00002 0.00000 0.00578 0.00563 2.01729 A23 2.09448 0.00000 0.00000 0.00370 0.00375 2.09823 A24 2.09483 -0.00002 0.00000 -0.01206 -0.01147 2.08336 A25 1.91882 -0.00007 0.00000 0.00656 0.00116 1.91998 A26 1.58715 0.00001 0.00000 -0.04083 -0.03814 1.54901 A27 1.57307 0.00005 0.00000 0.02394 0.02574 1.59882 A28 2.09409 0.00001 0.00000 0.00880 0.00880 2.10288 A29 2.09439 0.00001 0.00000 -0.00318 -0.00274 2.09165 A30 2.01209 -0.00001 0.00000 -0.00166 -0.00164 2.01046 D1 2.71677 -0.00001 0.00000 -0.01134 -0.01091 2.70586 D2 -0.60335 -0.00001 0.00000 -0.02489 -0.02522 -0.62858 D3 -0.01040 0.00000 0.00000 -0.02736 -0.02758 -0.03798 D4 2.95266 -0.00001 0.00000 -0.04091 -0.04189 2.91077 D5 -1.91887 0.00003 0.00000 -0.02303 -0.02389 -1.94276 D6 1.04418 0.00002 0.00000 -0.03658 -0.03820 1.00598 D7 1.21119 0.00003 0.00000 0.16388 0.16375 1.37494 D8 -2.93361 0.00002 0.00000 0.15715 0.15725 -2.77636 D9 -0.92141 0.00001 0.00000 0.15553 0.15513 -0.76628 D10 -3.06348 0.00001 0.00000 0.14470 0.14492 -2.91856 D11 -0.92509 0.00000 0.00000 0.13797 0.13842 -0.78667 D12 1.08711 -0.00001 0.00000 0.13635 0.13630 1.22341 D13 -0.90922 0.00003 0.00000 0.15296 0.15333 -0.75589 D14 1.22917 0.00003 0.00000 0.14623 0.14683 1.37600 D15 -3.04182 0.00002 0.00000 0.14461 0.14471 -2.89711 D16 -2.95128 -0.00001 0.00000 -0.03115 -0.03006 -2.98134 D17 0.01067 0.00001 0.00000 -0.03530 -0.03502 -0.02434 D18 0.60404 0.00000 0.00000 -0.02767 -0.02732 0.57672 D19 -2.71719 0.00002 0.00000 -0.03183 -0.03227 -2.74947 D20 -1.04294 -0.00002 0.00000 -0.03264 -0.03111 -1.07404 D21 1.91901 0.00000 0.00000 -0.03679 -0.03606 1.88296 D22 -1.09430 0.00000 0.00000 0.14470 0.14496 -0.94934 D23 0.91746 0.00002 0.00000 0.15058 0.15056 1.06802 D24 3.05576 -0.00001 0.00000 0.15075 0.15058 -3.07685 D25 0.91387 -0.00001 0.00000 0.14045 0.14077 1.05464 D26 2.92563 0.00001 0.00000 0.14633 0.14637 3.07200 D27 -1.21925 -0.00002 0.00000 0.14650 0.14639 -1.07287 D28 3.03456 -0.00003 0.00000 0.13734 0.13757 -3.11106 D29 -1.23686 -0.00001 0.00000 0.14321 0.14317 -1.09369 D30 0.90144 -0.00004 0.00000 0.14338 0.14319 1.04462 D31 0.00052 0.00001 0.00000 -0.00883 -0.00895 -0.00842 D32 -2.96356 -0.00002 0.00000 -0.00762 -0.00703 -2.97059 D33 2.96571 0.00001 0.00000 -0.02014 -0.02086 2.94485 D34 0.00163 -0.00002 0.00000 -0.01894 -0.01894 -0.01731 D35 0.00457 -0.00002 0.00000 -0.17190 -0.17106 -0.16648 D36 -1.79767 0.00001 0.00000 -0.12932 -0.12818 -1.92585 D37 1.78925 0.00000 0.00000 -0.13900 -0.13921 1.65003 D38 -1.78141 -0.00003 0.00000 -0.14446 -0.14342 -1.92483 D39 2.69953 0.00000 0.00000 -0.10187 -0.10054 2.59899 D40 0.00326 -0.00001 0.00000 -0.11155 -0.11158 -0.10831 D41 1.80461 -0.00003 0.00000 -0.13929 -0.13953 1.66508 D42 0.00236 0.00000 0.00000 -0.09670 -0.09665 -0.09429 D43 -2.69390 -0.00001 0.00000 -0.10638 -0.10769 -2.80159 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.291139 0.001800 NO RMS Displacement 0.079882 0.001200 NO Predicted change in Energy=-5.151145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159066 2.394887 2.314451 2 1 0 -0.253902 2.376439 2.940062 3 1 0 -1.552851 3.403374 2.126439 4 6 0 -0.091768 -0.210290 2.230760 5 1 0 0.324089 -1.211098 2.051229 6 1 0 0.552781 0.448337 2.835320 7 6 0 -1.969726 1.299757 2.179122 8 1 0 -3.032253 1.428836 1.915245 9 6 0 -1.448623 0.010816 2.142083 10 1 0 -2.132141 -0.808736 1.867386 11 6 0 0.507175 0.821749 0.502900 12 1 0 1.548296 0.527799 0.702686 13 1 0 -0.055988 0.151918 -0.163938 14 6 0 0.123967 2.145193 0.615710 15 1 0 -0.677577 2.549912 -0.018953 16 1 0 0.834621 2.889659 1.004143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100477 0.000000 3 H 1.098846 1.844952 0.000000 4 C 2.816571 2.687110 3.899258 0.000000 5 H 3.907961 3.740925 4.982159 1.098538 0.000000 6 H 2.644008 2.092674 3.697086 1.102146 1.849547 7 C 1.369231 2.163868 2.145173 2.410318 3.403283 8 H 2.145099 3.109250 2.476294 3.381233 4.272327 9 C 2.407769 2.767725 3.394195 1.377609 2.154955 10 H 3.377861 3.850163 4.259643 2.157151 2.495747 11 C 2.921102 2.989324 3.680268 2.099842 2.561896 12 H 3.662460 3.416319 4.462412 2.359999 2.518137 13 H 3.519958 3.823935 4.249517 2.422200 2.628542 14 C 2.143418 2.366193 2.583997 2.864127 3.655878 15 H 2.387601 2.994221 2.469252 3.608752 4.408421 16 H 2.436492 2.279487 2.687653 3.460125 4.263008 6 7 8 9 10 6 H 0.000000 7 C 2.741998 0.000000 8 H 3.828889 1.102387 0.000000 9 C 2.162781 1.390787 2.137785 0.000000 10 H 3.118644 2.137593 2.412307 1.101963 0.000000 11 C 2.362562 3.028737 3.858863 2.677626 3.389143 12 H 2.354886 3.892590 4.823235 3.364618 4.085152 13 H 3.074738 3.235716 3.848595 2.697606 3.059337 14 C 2.826635 2.746374 3.487647 3.059153 3.922042 15 H 3.751968 2.839730 3.246911 3.422221 4.117590 16 H 3.064750 3.431141 4.232827 3.846537 4.819231 11 12 13 14 15 11 C 0.000000 12 H 1.100115 0.000000 13 H 1.100227 1.861733 0.000000 14 C 1.382417 2.156905 2.147878 0.000000 15 H 2.159285 3.092606 2.481485 1.099576 0.000000 16 H 2.152839 2.485676 3.106899 1.100063 1.857120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516905 1.392190 0.474550 2 1 0 -0.204432 1.102566 1.489207 3 1 0 -0.470706 2.473289 0.283362 4 6 0 -0.256025 -1.411466 0.541818 5 1 0 -0.062827 -2.489242 0.453163 6 1 0 0.027182 -0.977100 1.514365 7 6 0 -1.310501 0.586779 -0.297662 8 1 0 -1.934867 1.026150 -1.092883 9 6 0 -1.189371 -0.798335 -0.264866 10 1 0 -1.737913 -1.377156 -1.025386 11 6 0 1.479857 -0.590948 -0.308359 12 1 0 2.087992 -1.181039 0.393223 13 1 0 1.293708 -1.059663 -1.286190 14 6 0 1.426740 0.785820 -0.195376 15 1 0 1.288810 1.413839 -1.087360 16 1 0 1.910276 1.284111 0.657875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4127167 3.8569215 2.4635518 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 142.3702234293 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) = 0.112474065572 A.U. after 14 cycles Convg = 0.6157D-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 0.007270796 0.012987964 0.002268908 2 1 0.000500400 -0.000912948 0.000014654 3 1 -0.000785576 0.000529248 0.000496336 4 6 0.004429589 -0.002490802 0.002110392 5 1 -0.000465928 -0.000468246 -0.000584589 6 1 -0.000030423 -0.000471404 0.000130117 7 6 -0.010651119 -0.000391702 -0.002811667 8 1 -0.000693314 0.001143332 0.000032700 9 6 -0.001566189 -0.009063870 0.000459423 10 1 0.001138012 -0.001523639 0.000287468 11 6 -0.000157431 0.002641573 -0.001731175 12 1 0.000017210 -0.000186063 0.000487575 13 1 0.001004937 -0.000478013 -0.000220556 14 6 0.000798620 -0.000686847 -0.001512766 15 1 -0.000468948 -0.000672392 0.000660147 16 1 -0.000340637 0.000043808 -0.000086964 ------------------------------------------------------------------- Cartesian Forces: Max 0.012987964 RMS 0.003189261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012797821 RMS 0.002076338 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 21 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09943 0.00144 0.00937 0.01188 0.01528 Eigenvalues --- 0.01703 0.01852 0.02399 0.02749 0.03216 Eigenvalues --- 0.03626 0.03888 0.04374 0.04624 0.04934 Eigenvalues --- 0.05149 0.05473 0.05903 0.06614 0.07081 Eigenvalues --- 0.08019 0.08560 0.09212 0.09547 0.10078 Eigenvalues --- 0.10772 0.17013 0.22794 0.38127 0.38448 Eigenvalues --- 0.38530 0.39180 0.39765 0.39952 0.41302 Eigenvalues --- 0.41937 0.42104 0.44641 0.49529 0.53690 Eigenvalues --- 0.59560 0.78045 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D2 1 -0.59898 -0.57656 0.17126 -0.17070 -0.15149 D18 R10 D1 D19 R3 1 0.15023 -0.14500 -0.13827 0.13280 0.13222 RFO step: Lambda0=1.988004866D-05 Lambda=-1.30036030D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04121285 RMS(Int)= 0.00091343 Iteration 2 RMS(Cart)= 0.00110200 RMS(Int)= 0.00030402 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00030402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07960 0.00044 0.00000 -0.00012 -0.00012 2.07948 R2 2.07652 0.00068 0.00000 0.00011 0.00011 2.07663 R3 2.58747 0.01280 0.00000 0.02889 0.02882 2.61629 R4 4.05047 0.00113 0.00000 -0.03083 -0.03093 4.01955 R5 2.07594 0.00035 0.00000 0.00057 0.00057 2.07650 R6 2.08275 -0.00023 0.00000 -0.00187 -0.00187 2.08088 R7 2.60330 0.00457 0.00000 0.00977 0.01004 2.61335 R8 3.96813 0.00280 0.00000 0.02137 0.02132 3.98945 R9 2.08321 0.00079 0.00000 -0.00073 -0.00073 2.08248 R10 2.62821 0.01186 0.00000 0.01397 0.01417 2.64238 R11 2.08241 0.00036 0.00000 -0.00052 -0.00052 2.08189 R12 2.07892 0.00015 0.00000 0.00047 0.00047 2.07939 R13 2.07913 -0.00009 0.00000 -0.00079 -0.00079 2.07834 R14 2.61239 0.00091 0.00000 0.00136 0.00117 2.61355 R15 2.07790 -0.00029 0.00000 -0.00030 -0.00030 2.07760 R16 2.07882 -0.00022 0.00000 0.00001 0.00001 2.07883 A1 1.99042 0.00028 0.00000 0.01196 0.01174 2.00216 A2 2.12911 -0.00001 0.00000 -0.00957 -0.00966 2.11944 A3 1.52703 0.00015 0.00000 0.01125 0.01120 1.53823 A4 2.10014 -0.00013 0.00000 -0.00784 -0.00763 2.09251 A5 1.75771 0.00186 0.00000 0.01630 0.01667 1.77438 A6 1.75473 -0.00218 0.00000 -0.01095 -0.01150 1.74323 A7 1.99619 0.00014 0.00000 0.00288 0.00285 1.99904 A8 2.10430 -0.00056 0.00000 -0.00635 -0.00635 2.09795 A9 1.77757 0.00100 0.00000 -0.00124 -0.00080 1.77677 A10 2.11227 0.00048 0.00000 0.00240 0.00250 2.11477 A11 1.56164 -0.00034 0.00000 -0.00293 -0.00290 1.55874 A12 1.72044 -0.00069 0.00000 0.00711 0.00651 1.72695 A13 2.09515 -0.00078 0.00000 -0.00933 -0.00919 2.08596 A14 2.12004 -0.00066 0.00000 -0.00245 -0.00272 2.11732 A15 2.05248 0.00140 0.00000 0.01267 0.01277 2.06525 A16 2.11305 -0.00063 0.00000 -0.00142 -0.00133 2.11172 A17 2.10320 -0.00154 0.00000 -0.01316 -0.01320 2.09000 A18 2.05273 0.00205 0.00000 0.01454 0.01447 2.06720 A19 1.55997 -0.00066 0.00000 0.00357 0.00430 1.56427 A20 1.62432 -0.00112 0.00000 -0.01884 -0.01848 1.60585 A21 1.90107 0.00193 0.00000 0.01203 0.01067 1.91174 A22 2.01729 -0.00025 0.00000 -0.00602 -0.00609 2.01120 A23 2.09823 -0.00045 0.00000 -0.00164 -0.00169 2.09654 A24 2.08336 0.00055 0.00000 0.00816 0.00842 2.09178 A25 1.91998 0.00237 0.00000 0.00578 0.00439 1.92437 A26 1.54901 -0.00090 0.00000 0.01415 0.01492 1.56393 A27 1.59882 -0.00143 0.00000 -0.01413 -0.01374 1.58508 A28 2.10288 -0.00005 0.00000 -0.00364 -0.00373 2.09915 A29 2.09165 -0.00021 0.00000 -0.00097 -0.00076 2.09088 A30 2.01046 0.00019 0.00000 0.00231 0.00231 2.01277 D1 2.70586 0.00045 0.00000 0.00641 0.00651 2.71237 D2 -0.62858 0.00031 0.00000 0.01328 0.01319 -0.61539 D3 -0.03798 -0.00003 0.00000 0.02012 0.02007 -0.01790 D4 2.91077 -0.00016 0.00000 0.02699 0.02675 2.93752 D5 -1.94276 -0.00077 0.00000 0.01076 0.01052 -1.93225 D6 1.00598 -0.00090 0.00000 0.01764 0.01719 1.02318 D7 1.37494 -0.00055 0.00000 -0.08541 -0.08546 1.28947 D8 -2.77636 -0.00049 0.00000 -0.08228 -0.08225 -2.85861 D9 -0.76628 -0.00031 0.00000 -0.07952 -0.07961 -0.84589 D10 -2.91856 -0.00016 0.00000 -0.07052 -0.07044 -2.98900 D11 -0.78667 -0.00011 0.00000 -0.06739 -0.06722 -0.85389 D12 1.22341 0.00008 0.00000 -0.06463 -0.06458 1.15882 D13 -0.75589 -0.00042 0.00000 -0.07710 -0.07696 -0.83285 D14 1.37600 -0.00036 0.00000 -0.07397 -0.07374 1.30225 D15 -2.89711 -0.00018 0.00000 -0.07121 -0.07111 -2.96822 D16 -2.98134 0.00096 0.00000 0.01374 0.01405 -2.96729 D17 -0.02434 0.00044 0.00000 0.01506 0.01515 -0.00919 D18 0.57672 0.00077 0.00000 0.01611 0.01621 0.59293 D19 -2.74947 0.00025 0.00000 0.01743 0.01731 -2.73216 D20 -1.07404 0.00150 0.00000 0.01472 0.01512 -1.05892 D21 1.88296 0.00099 0.00000 0.01604 0.01622 1.89918 D22 -0.94934 -0.00017 0.00000 -0.07246 -0.07239 -1.02173 D23 1.06802 -0.00047 0.00000 -0.07855 -0.07851 0.98951 D24 -3.07685 0.00018 0.00000 -0.07452 -0.07453 3.13181 D25 1.05464 -0.00002 0.00000 -0.07027 -0.07019 0.98444 D26 3.07200 -0.00032 0.00000 -0.07636 -0.07631 2.99569 D27 -1.07287 0.00033 0.00000 -0.07234 -0.07233 -1.14519 D28 -3.11106 0.00035 0.00000 -0.06776 -0.06763 3.10450 D29 -1.09369 0.00005 0.00000 -0.07385 -0.07374 -1.16744 D30 1.04462 0.00070 0.00000 -0.06983 -0.06976 0.97486 D31 -0.00842 -0.00013 0.00000 0.00761 0.00753 -0.00090 D32 -2.97059 0.00073 0.00000 0.00911 0.00925 -2.96134 D33 2.94485 -0.00049 0.00000 0.01202 0.01181 2.95667 D34 -0.01731 0.00037 0.00000 0.01353 0.01354 -0.00377 D35 -0.16648 0.00065 0.00000 0.08624 0.08660 -0.07989 D36 -1.92585 0.00022 0.00000 0.06633 0.06670 -1.85915 D37 1.65003 0.00036 0.00000 0.07182 0.07184 1.72187 D38 -1.92483 0.00041 0.00000 0.07463 0.07497 -1.84986 D39 2.59899 -0.00002 0.00000 0.05472 0.05507 2.65406 D40 -0.10831 0.00011 0.00000 0.06021 0.06021 -0.04810 D41 1.66508 0.00082 0.00000 0.07485 0.07488 1.73996 D42 -0.09429 0.00039 0.00000 0.05494 0.05498 -0.03931 D43 -2.80159 0.00053 0.00000 0.06043 0.06012 -2.74147 Item Value Threshold Converged? Maximum Force 0.012798 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.151761 0.001800 NO RMS Displacement 0.041129 0.001200 NO Predicted change in Energy=-7.358651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132311 2.405425 2.317962 2 1 0 -0.220262 2.356092 2.931675 3 1 0 -1.524735 3.419463 2.158823 4 6 0 -0.104624 -0.229731 2.226706 5 1 0 0.294555 -1.233910 2.027391 6 1 0 0.545568 0.405829 2.847881 7 6 0 -1.970218 1.311880 2.180609 8 1 0 -3.031398 1.469269 1.928547 9 6 0 -1.463699 0.009326 2.135915 10 1 0 -2.145106 -0.809242 1.854236 11 6 0 0.530812 0.834528 0.517782 12 1 0 1.574891 0.584900 0.759411 13 1 0 0.024321 0.129347 -0.157323 14 6 0 0.093517 2.144067 0.599419 15 1 0 -0.734265 2.492514 -0.034681 16 1 0 0.779990 2.928796 0.950289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100415 0.000000 3 H 1.098905 1.851947 0.000000 4 C 2.829933 2.682692 3.916368 0.000000 5 H 3.919840 3.737765 4.998097 1.098838 0.000000 6 H 2.663546 2.096913 3.720611 1.101156 1.850664 7 C 1.384483 2.171826 2.154259 2.420564 3.410824 8 H 2.152804 3.113713 2.475139 3.397279 4.287063 9 C 2.425747 2.772487 3.410760 1.382923 2.156124 10 H 3.402188 3.858140 4.284807 2.153633 2.482392 11 C 2.911072 2.950618 3.687841 2.111125 2.571610 12 H 3.615569 3.328427 4.427277 2.374310 2.560294 13 H 3.556032 3.815773 4.311492 2.414365 2.589300 14 C 2.127052 2.362801 2.584011 2.884829 3.672908 15 H 2.387667 3.013649 2.509091 3.594570 4.381421 16 H 2.408597 2.292244 2.648219 3.519670 4.327114 6 7 8 9 10 6 H 0.000000 7 C 2.755968 0.000000 8 H 3.843275 1.102003 0.000000 9 C 2.168240 1.398287 2.152235 0.000000 10 H 3.115037 2.153198 2.445945 1.101686 0.000000 11 C 2.369253 3.041053 3.883619 2.697663 3.413009 12 H 2.335225 3.887942 4.833930 3.385125 4.120758 13 H 3.062579 3.292794 3.934929 2.736338 3.103826 14 C 2.877742 2.729779 3.462229 3.056609 3.912548 15 H 3.781718 2.798032 3.190316 3.377837 4.057101 16 H 3.165623 3.419319 4.196890 3.868223 4.831794 11 12 13 14 15 11 C 0.000000 12 H 1.100363 0.000000 13 H 1.099810 1.858009 0.000000 14 C 1.383034 2.156634 2.153263 0.000000 15 H 2.157441 3.098673 2.484964 1.099419 0.000000 16 H 2.152930 2.482368 3.103990 1.100070 1.858354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433370 1.413436 0.495474 2 1 0 -0.129773 1.078643 1.498796 3 1 0 -0.353921 2.496747 0.328990 4 6 0 -0.331088 -1.414451 0.528851 5 1 0 -0.187735 -2.497858 0.414281 6 1 0 -0.040383 -1.016313 1.513493 7 6 0 -1.281278 0.654516 -0.293125 8 1 0 -1.884149 1.147683 -1.072703 9 6 0 -1.232069 -0.742813 -0.277133 10 1 0 -1.800199 -1.296621 -1.041487 11 6 0 1.464110 -0.653418 -0.280432 12 1 0 2.035024 -1.228229 0.464181 13 1 0 1.294583 -1.165702 -1.238768 14 6 0 1.446675 0.728435 -0.226022 15 1 0 1.300877 1.317403 -1.142855 16 1 0 1.967802 1.250017 0.590393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742495 3.8545880 2.4523361 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 142.1708741957 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) = 0.111782402283 A.U. after 14 cycles Convg = 0.3229D-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 -0.001361931 -0.002743225 -0.000313469 2 1 -0.000175993 -0.000346614 0.000258923 3 1 -0.000013190 -0.000098227 0.000113760 4 6 -0.000645626 0.000071861 0.000043093 5 1 -0.000338830 -0.000058627 -0.000370635 6 1 -0.000157973 -0.000078877 0.000075736 7 6 0.002253387 0.001612704 -0.000726821 8 1 0.000104276 0.000004828 0.000185446 9 6 0.000659359 0.001536388 0.000333968 10 1 0.000040001 -0.000021670 0.000346918 11 6 -0.000007063 0.000010933 0.000190406 12 1 0.000045374 0.000181376 0.000106970 13 1 0.000201870 -0.000057522 -0.000053682 14 6 -0.000474956 0.000063586 0.000135709 15 1 -0.000026079 -0.000268364 -0.000147915 16 1 -0.000102627 0.000191450 -0.000178407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743225 RMS 0.000681121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003350415 RMS 0.000433977 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 15 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09982 -0.00081 0.01058 0.01124 0.01516 Eigenvalues --- 0.01713 0.01895 0.02456 0.02715 0.03211 Eigenvalues --- 0.03632 0.03896 0.04413 0.04595 0.04904 Eigenvalues --- 0.05129 0.05476 0.05940 0.06624 0.07099 Eigenvalues --- 0.08007 0.08530 0.09222 0.09561 0.10107 Eigenvalues --- 0.10657 0.17004 0.23101 0.38416 0.38482 Eigenvalues --- 0.38773 0.39184 0.39803 0.39957 0.41323 Eigenvalues --- 0.42089 0.42114 0.44641 0.49575 0.54261 Eigenvalues --- 0.60238 0.78133 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 D18 1 -0.59637 -0.58020 -0.17130 0.17014 0.15246 D2 R10 D19 D1 R3 1 -0.14830 -0.14666 0.13564 -0.13486 0.12775 RFO step: Lambda0=4.005769440D-08 Lambda=-1.34302546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10128905 RMS(Int)= 0.00580023 Iteration 2 RMS(Cart)= 0.00711785 RMS(Int)= 0.00191424 Iteration 3 RMS(Cart)= 0.00001659 RMS(Int)= 0.00191419 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00191419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07948 0.00001 0.00000 0.00101 0.00101 2.08050 R2 2.07663 -0.00010 0.00000 -0.00135 -0.00135 2.07528 R3 2.61629 -0.00335 0.00000 -0.04901 -0.04846 2.56784 R4 4.01955 -0.00023 0.00000 0.02940 0.02897 4.04851 R5 2.07650 0.00000 0.00000 0.00205 0.00205 2.07855 R6 2.08088 -0.00010 0.00000 0.00047 0.00047 2.08135 R7 2.61335 -0.00116 0.00000 -0.01614 -0.01571 2.59764 R8 3.98945 -0.00016 0.00000 -0.02246 -0.02267 3.96677 R9 2.08248 -0.00014 0.00000 0.00002 0.00002 2.08250 R10 2.64238 -0.00134 0.00000 -0.01337 -0.01244 2.62994 R11 2.08189 -0.00010 0.00000 0.00062 0.00062 2.08250 R12 2.07939 0.00003 0.00000 0.00145 0.00145 2.08084 R13 2.07834 -0.00002 0.00000 0.00089 0.00089 2.07923 R14 2.61355 -0.00026 0.00000 -0.00247 -0.00338 2.61017 R15 2.07760 0.00002 0.00000 -0.00003 -0.00003 2.07757 R16 2.07883 0.00002 0.00000 -0.00202 -0.00202 2.07682 A1 2.00216 0.00012 0.00000 0.01369 0.01355 2.01571 A2 2.11944 -0.00007 0.00000 -0.00928 -0.00844 2.11101 A3 1.53823 0.00026 0.00000 0.04848 0.04826 1.58648 A4 2.09251 -0.00016 0.00000 0.00528 0.00466 2.09717 A5 1.77438 -0.00018 0.00000 -0.01443 -0.01169 1.76269 A6 1.74323 0.00022 0.00000 -0.05473 -0.05881 1.68441 A7 1.99904 0.00016 0.00000 0.00958 0.00924 2.00828 A8 2.09795 0.00007 0.00000 -0.01148 -0.01119 2.08676 A9 1.77677 -0.00009 0.00000 -0.00107 0.00193 1.77870 A10 2.11477 -0.00023 0.00000 -0.00657 -0.00624 2.10853 A11 1.55874 0.00018 0.00000 -0.02199 -0.02160 1.53715 A12 1.72695 -0.00010 0.00000 0.04217 0.03797 1.76492 A13 2.08596 -0.00009 0.00000 0.00562 0.00573 2.09169 A14 2.11732 0.00017 0.00000 0.00014 -0.00098 2.11634 A15 2.06525 -0.00003 0.00000 0.00188 0.00171 2.06696 A16 2.11172 0.00017 0.00000 0.01678 0.01542 2.12714 A17 2.09000 -0.00013 0.00000 -0.01259 -0.01213 2.07787 A18 2.06720 -0.00002 0.00000 0.00047 0.00077 2.06796 A19 1.56427 0.00010 0.00000 0.03705 0.04046 1.60473 A20 1.60585 0.00022 0.00000 -0.02290 -0.01912 1.58673 A21 1.91174 -0.00033 0.00000 0.00919 0.00049 1.91224 A22 2.01120 0.00000 0.00000 0.00183 0.00153 2.01273 A23 2.09654 0.00010 0.00000 -0.00980 -0.00959 2.08695 A24 2.09178 -0.00008 0.00000 -0.00179 -0.00110 2.09068 A25 1.92437 -0.00034 0.00000 0.00060 -0.00813 1.91624 A26 1.56393 0.00019 0.00000 0.02819 0.03170 1.59563 A27 1.58508 0.00018 0.00000 -0.04598 -0.04185 1.54322 A28 2.09915 -0.00006 0.00000 -0.00919 -0.00861 2.09054 A29 2.09088 0.00005 0.00000 0.02302 0.02317 2.11405 A30 2.01277 0.00000 0.00000 -0.00756 -0.00758 2.00518 D1 2.71237 -0.00030 0.00000 -0.00317 -0.00260 2.70978 D2 -0.61539 0.00003 0.00000 0.04506 0.04421 -0.57117 D3 -0.01790 0.00000 0.00000 -0.03391 -0.03449 -0.05239 D4 2.93752 0.00033 0.00000 0.01433 0.01232 2.94984 D5 -1.93225 0.00013 0.00000 0.01842 0.01659 -1.91566 D6 1.02318 0.00046 0.00000 0.06665 0.06340 1.08657 D7 1.28947 -0.00019 0.00000 -0.20208 -0.20227 1.08720 D8 -2.85861 -0.00024 0.00000 -0.19976 -0.19977 -3.05838 D9 -0.84589 -0.00024 0.00000 -0.20693 -0.20774 -1.05363 D10 -2.98900 -0.00002 0.00000 -0.17864 -0.17889 3.11530 D11 -0.85389 -0.00008 0.00000 -0.17633 -0.17639 -1.03028 D12 1.15882 -0.00007 0.00000 -0.18349 -0.18436 0.97446 D13 -0.83285 -0.00018 0.00000 -0.19781 -0.19701 -1.02987 D14 1.30225 -0.00023 0.00000 -0.19549 -0.19452 1.10773 D15 -2.96822 -0.00023 0.00000 -0.20266 -0.20249 3.11248 D16 -2.96729 0.00004 0.00000 0.02977 0.03193 -2.93537 D17 -0.00919 0.00017 0.00000 0.05947 0.06002 0.05082 D18 0.59293 -0.00001 0.00000 0.05122 0.05185 0.64478 D19 -2.73216 0.00012 0.00000 0.08092 0.07994 -2.65221 D20 -1.05892 -0.00012 0.00000 0.05255 0.05550 -1.00341 D21 1.89918 0.00001 0.00000 0.08225 0.08360 1.98277 D22 -1.02173 -0.00024 0.00000 -0.19343 -0.19301 -1.21474 D23 0.98951 -0.00024 0.00000 -0.19049 -0.19059 0.79892 D24 3.13181 -0.00032 0.00000 -0.20015 -0.20002 2.93179 D25 0.98444 -0.00004 0.00000 -0.18865 -0.18818 0.79626 D26 2.99569 -0.00004 0.00000 -0.18570 -0.18576 2.80993 D27 -1.14519 -0.00012 0.00000 -0.19536 -0.19519 -1.34039 D28 3.10450 -0.00025 0.00000 -0.19575 -0.19565 2.90885 D29 -1.16744 -0.00025 0.00000 -0.19281 -0.19323 -1.36067 D30 0.97486 -0.00032 0.00000 -0.20246 -0.20266 0.77220 D31 -0.00090 -0.00020 0.00000 -0.05102 -0.05115 -0.05205 D32 -2.96134 -0.00032 0.00000 -0.07898 -0.07775 -3.03909 D33 2.95667 0.00012 0.00000 -0.00296 -0.00457 2.95210 D34 -0.00377 0.00000 0.00000 -0.03091 -0.03117 -0.03494 D35 -0.07989 -0.00006 0.00000 0.21871 0.21827 0.13838 D36 -1.85915 -0.00004 0.00000 0.18734 0.18815 -1.67100 D37 1.72187 -0.00003 0.00000 0.17293 0.17144 1.89331 D38 -1.84986 -0.00001 0.00000 0.17094 0.17193 -1.67792 D39 2.65406 0.00001 0.00000 0.13957 0.14181 2.79587 D40 -0.04810 0.00002 0.00000 0.12516 0.12510 0.07700 D41 1.73996 -0.00004 0.00000 0.19518 0.19400 1.93396 D42 -0.03931 -0.00003 0.00000 0.16381 0.16388 0.12457 D43 -2.74147 -0.00002 0.00000 0.14939 0.14717 -2.59431 Item Value Threshold Converged? Maximum Force 0.003350 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.397602 0.001800 NO RMS Displacement 0.102290 0.001200 NO Predicted change in Energy=-1.290072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094378 2.400303 2.358759 2 1 0 -0.183115 2.288793 2.966427 3 1 0 -1.448177 3.430928 2.222136 4 6 0 -0.139017 -0.250746 2.183966 5 1 0 0.203455 -1.267605 1.942013 6 1 0 0.536679 0.326824 2.834304 7 6 0 -1.945437 1.356646 2.177299 8 1 0 -3.004760 1.547516 1.941004 9 6 0 -1.479615 0.046445 2.120509 10 1 0 -2.194436 -0.755312 1.874243 11 6 0 0.597866 0.853068 0.557642 12 1 0 1.638451 0.725719 0.894474 13 1 0 0.234722 0.090263 -0.147247 14 6 0 0.030418 2.112367 0.558281 15 1 0 -0.856379 2.311983 -0.060127 16 1 0 0.620757 3.001360 0.820960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100951 0.000000 3 H 1.098193 1.859791 0.000000 4 C 2.823354 2.657715 3.907695 0.000000 5 H 3.913004 3.721133 4.988243 1.099923 0.000000 6 H 2.680636 2.094011 3.734952 1.101405 1.857263 7 C 1.358841 2.144155 2.133524 2.418038 3.399970 8 H 2.133383 3.092356 2.459518 3.391941 4.268203 9 C 2.397044 2.724814 3.386154 1.374610 2.142735 10 H 3.376802 3.808524 4.266443 2.138987 2.452942 11 C 2.915759 2.910924 3.688115 2.099126 2.563064 12 H 3.523737 3.170851 4.313713 2.403261 2.670186 13 H 3.658259 3.834460 4.427885 2.385481 2.491945 14 C 2.142381 2.424023 2.587133 2.873302 3.656347 15 H 2.432171 3.100620 2.609787 3.481112 4.236185 16 H 2.380711 2.399373 2.535411 3.607109 4.433392 6 7 8 9 10 6 H 0.000000 7 C 2.766423 0.000000 8 H 3.850957 1.102012 0.000000 9 C 2.157211 1.391705 2.147441 0.000000 10 H 3.090587 2.148071 2.442150 1.102012 0.000000 11 C 2.337492 3.057003 3.921079 2.721970 3.480988 12 H 2.266266 3.858493 4.830112 3.418613 4.224267 13 H 3.006125 3.429334 4.120513 2.843166 3.271427 14 C 2.936792 2.663895 3.382792 2.998131 3.860740 15 H 3.776136 2.665481 3.033888 3.205661 3.865293 16 H 3.348697 3.336179 4.063561 3.851222 4.811164 11 12 13 14 15 11 C 0.000000 12 H 1.101132 0.000000 13 H 1.100279 1.859957 0.000000 14 C 1.381243 2.149789 2.151375 0.000000 15 H 2.150558 3.106714 2.476718 1.099401 0.000000 16 H 2.164490 2.493923 3.092075 1.099003 1.852966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682331 1.294567 0.538343 2 1 0 -0.333051 0.964552 1.528892 3 1 0 -0.779505 2.380801 0.409186 4 6 0 -0.081271 -1.463398 0.477649 5 1 0 0.234959 -2.502004 0.301219 6 1 0 0.123570 -1.078681 1.489145 7 6 0 -1.353520 0.446503 -0.284301 8 1 0 -2.034979 0.850295 -1.050458 9 6 0 -1.079223 -0.917865 -0.294387 10 1 0 -1.579348 -1.548973 -1.046722 11 6 0 1.587653 -0.382190 -0.194668 12 1 0 2.200317 -0.728827 0.652076 13 1 0 1.645506 -1.001727 -1.102104 14 6 0 1.261167 0.955997 -0.297110 15 1 0 0.946498 1.368621 -1.266341 16 1 0 1.661183 1.694255 0.411953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4058102 3.8863143 2.4727290 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 142.4803742638 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) = 0.113231749684 A.U. after 13 cycles Convg = 0.8622D-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 0.014042987 0.020069941 0.002386958 2 1 0.001631767 0.001717091 -0.001894485 3 1 0.000770323 0.001448275 0.000897621 4 6 0.007609246 -0.002867171 0.003696053 5 1 0.000806833 0.000371629 0.000482892 6 1 0.001005230 -0.000278531 -0.000097377 7 6 -0.019332448 -0.011554130 0.001450046 8 1 -0.000988974 -0.000451435 -0.001237546 9 6 -0.007029520 -0.010839981 -0.001079345 10 1 -0.000784851 0.000165860 -0.002080382 11 6 0.001153190 0.002391271 -0.002651669 12 1 -0.000180718 -0.000418474 -0.000597636 13 1 -0.000606474 -0.000659765 0.001274000 14 6 0.001099362 0.001177493 -0.001321673 15 1 0.000043405 0.000283856 -0.000627611 16 1 0.000760643 -0.000555928 0.001400153 ------------------------------------------------------------------- Cartesian Forces: Max 0.020069941 RMS 0.005420168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027199554 RMS 0.003490725 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 16 17 18 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09946 -0.00174 0.00375 0.00991 0.01484 Eigenvalues --- 0.01719 0.01907 0.02489 0.02738 0.03183 Eigenvalues --- 0.03631 0.03849 0.04427 0.04677 0.04893 Eigenvalues --- 0.05144 0.05476 0.05962 0.06540 0.07088 Eigenvalues --- 0.08173 0.08317 0.09346 0.09611 0.10148 Eigenvalues --- 0.10639 0.17047 0.23227 0.38434 0.38499 Eigenvalues --- 0.39168 0.39564 0.39937 0.40143 0.41352 Eigenvalues --- 0.42093 0.42615 0.44663 0.49668 0.55138 Eigenvalues --- 0.61165 0.78139 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D18 1 0.58300 0.57955 -0.17818 0.17379 -0.16107 D2 R10 D19 R3 D1 1 0.15117 0.14337 -0.14203 -0.13978 0.12843 RFO step: Lambda0=2.244343465D-06 Lambda=-4.20616890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07373340 RMS(Int)= 0.00850195 Iteration 2 RMS(Cart)= 0.00733881 RMS(Int)= 0.00198323 Iteration 3 RMS(Cart)= 0.00007895 RMS(Int)= 0.00198102 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00198102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08050 0.00013 0.00000 -0.00640 -0.00640 2.07410 R2 2.07528 0.00100 0.00000 0.00303 0.00303 2.07832 R3 2.56784 0.02720 0.00000 0.11656 0.11790 2.68573 R4 4.04851 0.00126 0.00000 -0.02092 -0.02128 4.02723 R5 2.07855 -0.00020 0.00000 0.00320 0.00320 2.08175 R6 2.08135 0.00041 0.00000 0.00173 0.00173 2.08309 R7 2.59764 0.01060 0.00000 0.03169 0.03122 2.62886 R8 3.96677 0.00405 0.00000 0.01284 0.01250 3.97927 R9 2.08250 0.00114 0.00000 0.00253 0.00253 2.08503 R10 2.62994 0.00994 0.00000 0.02553 0.02635 2.65629 R11 2.08250 0.00085 0.00000 0.00318 0.00318 2.08569 R12 2.08084 -0.00031 0.00000 0.00822 0.00822 2.08906 R13 2.07923 -0.00016 0.00000 -0.00677 -0.00677 2.07245 R14 2.61017 0.00200 0.00000 0.00418 0.00353 2.61370 R15 2.07757 0.00037 0.00000 -0.00264 -0.00264 2.07493 R16 2.07682 0.00029 0.00000 0.00601 0.00601 2.08283 A1 2.01571 -0.00109 0.00000 0.00763 0.00709 2.02280 A2 2.11101 0.00062 0.00000 0.04326 0.04401 2.15502 A3 1.58648 -0.00191 0.00000 -0.02441 -0.02565 1.56083 A4 2.09717 0.00100 0.00000 -0.04051 -0.04118 2.05599 A5 1.76269 0.00119 0.00000 -0.03128 -0.03143 1.73127 A6 1.68441 -0.00076 0.00000 0.02986 0.03094 1.71535 A7 2.00828 -0.00057 0.00000 -0.00969 -0.00957 1.99871 A8 2.08676 -0.00095 0.00000 -0.03601 -0.03507 2.05169 A9 1.77870 0.00063 0.00000 -0.04081 -0.04076 1.73794 A10 2.10853 0.00166 0.00000 0.03810 0.03680 2.14533 A11 1.53715 -0.00104 0.00000 0.01062 0.00932 1.54647 A12 1.76492 0.00019 0.00000 0.05089 0.05042 1.81534 A13 2.09169 0.00123 0.00000 -0.01535 -0.02661 2.06508 A14 2.11634 -0.00149 0.00000 0.00268 -0.00332 2.11302 A15 2.06696 0.00002 0.00000 -0.01817 -0.02979 2.03717 A16 2.12714 -0.00183 0.00000 -0.01142 -0.01000 2.11715 A17 2.07787 0.00174 0.00000 0.03621 0.03536 2.11323 A18 2.06796 -0.00006 0.00000 -0.02688 -0.02752 2.04044 A19 1.60473 -0.00060 0.00000 -0.05842 -0.05944 1.54530 A20 1.58673 -0.00313 0.00000 -0.00316 -0.00379 1.58293 A21 1.91224 0.00372 0.00000 0.02131 0.01908 1.93132 A22 2.01273 -0.00006 0.00000 -0.00386 -0.00437 2.00837 A23 2.08695 -0.00126 0.00000 -0.05134 -0.05095 2.03600 A24 2.09068 0.00120 0.00000 0.07213 0.07158 2.16226 A25 1.91624 0.00105 0.00000 -0.00745 -0.00931 1.90693 A26 1.59563 0.00052 0.00000 0.00884 0.00840 1.60403 A27 1.54322 -0.00138 0.00000 -0.04822 -0.04830 1.49493 A28 2.09054 -0.00027 0.00000 0.04989 0.05061 2.14115 A29 2.11405 -0.00025 0.00000 -0.03767 -0.03927 2.07478 A30 2.00518 0.00045 0.00000 0.00627 0.00606 2.01124 D1 2.70978 0.00224 0.00000 0.22905 0.22776 2.93754 D2 -0.57117 0.00023 0.00000 -0.03327 -0.03306 -0.60424 D3 -0.05239 0.00086 0.00000 0.19568 0.19490 0.14250 D4 2.94984 -0.00115 0.00000 -0.06665 -0.06593 2.88391 D5 -1.91566 -0.00037 0.00000 0.22578 0.22508 -1.69057 D6 1.08657 -0.00238 0.00000 -0.03655 -0.03574 1.05084 D7 1.08720 0.00073 0.00000 0.01456 0.01401 1.10121 D8 -3.05838 0.00094 0.00000 0.07111 0.07069 -2.98769 D9 -1.05363 0.00136 0.00000 0.07652 0.07601 -0.97762 D10 3.11530 -0.00068 0.00000 0.01337 0.01327 3.12857 D11 -1.03028 -0.00047 0.00000 0.06992 0.06995 -0.96034 D12 0.97446 -0.00005 0.00000 0.07532 0.07527 1.04973 D13 -1.02987 0.00045 0.00000 -0.02826 -0.02921 -1.05907 D14 1.10773 0.00066 0.00000 0.02829 0.02747 1.13521 D15 3.11248 0.00108 0.00000 0.03369 0.03279 -3.13791 D16 -2.93537 0.00109 0.00000 0.08656 0.08648 -2.84889 D17 0.05082 -0.00005 0.00000 0.06854 0.06834 0.11916 D18 0.64478 0.00088 0.00000 0.10902 0.10951 0.75429 D19 -2.65221 -0.00026 0.00000 0.09100 0.09137 -2.56085 D20 -1.00341 0.00160 0.00000 0.05590 0.05485 -0.94856 D21 1.98277 0.00046 0.00000 0.03788 0.03671 2.01949 D22 -1.21474 0.00077 0.00000 -0.19176 -0.19230 -1.40704 D23 0.79892 0.00055 0.00000 -0.19773 -0.19775 0.60117 D24 2.93179 0.00142 0.00000 -0.11540 -0.11570 2.81609 D25 0.79626 -0.00001 0.00000 -0.20190 -0.20252 0.59374 D26 2.80993 -0.00023 0.00000 -0.20788 -0.20797 2.60195 D27 -1.34039 0.00064 0.00000 -0.12554 -0.12592 -1.46631 D28 2.90885 0.00149 0.00000 -0.15672 -0.15692 2.75193 D29 -1.36067 0.00127 0.00000 -0.16269 -0.16237 -1.52304 D30 0.77220 0.00214 0.00000 -0.08036 -0.08032 0.69189 D31 -0.05205 0.00188 0.00000 0.01875 0.01768 -0.03437 D32 -3.03909 0.00285 0.00000 0.03126 0.02974 -3.00935 D33 2.95210 -0.00001 0.00000 -0.23977 -0.23896 2.71314 D34 -0.03494 0.00097 0.00000 -0.22726 -0.22690 -0.26184 D35 0.13838 0.00175 0.00000 0.08205 0.08013 0.21851 D36 -1.67100 0.00052 0.00000 0.05054 0.04953 -1.62147 D37 1.89331 0.00060 0.00000 -0.00192 -0.00283 1.89048 D38 -1.67792 0.00064 0.00000 0.16724 0.16622 -1.51170 D39 2.79587 -0.00059 0.00000 0.13573 0.13563 2.93150 D40 0.07700 -0.00051 0.00000 0.08327 0.08326 0.16026 D41 1.93396 0.00091 0.00000 0.12807 0.12754 2.06150 D42 0.12457 -0.00031 0.00000 0.09655 0.09695 0.22152 D43 -2.59431 -0.00023 0.00000 0.04409 0.04458 -2.54972 Item Value Threshold Converged? Maximum Force 0.027200 0.000450 NO RMS Force 0.003491 0.000300 NO Maximum Displacement 0.246415 0.001800 NO RMS Displacement 0.074324 0.001200 NO Predicted change in Energy=-3.504146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057689 2.426198 2.361799 2 1 0 -0.107448 2.370007 2.908185 3 1 0 -1.444037 3.438423 2.172879 4 6 0 -0.147900 -0.279954 2.157433 5 1 0 0.151788 -1.283184 1.814985 6 1 0 0.581675 0.214213 2.819725 7 6 0 -1.967503 1.339326 2.257685 8 1 0 -2.977896 1.538596 1.861730 9 6 0 -1.507585 0.013439 2.178052 10 1 0 -2.261684 -0.765205 1.970218 11 6 0 0.598200 0.872588 0.560837 12 1 0 1.600339 0.813697 1.023808 13 1 0 0.365120 0.067696 -0.146667 14 6 0 -0.001754 2.118564 0.536414 15 1 0 -0.897766 2.333511 -0.060727 16 1 0 0.591175 3.000638 0.828287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097566 0.000000 3 H 1.099798 1.862432 0.000000 4 C 2.862296 2.754553 3.937834 0.000000 5 H 3.939715 3.822054 4.996831 1.101614 0.000000 6 H 2.791073 2.264987 3.862311 1.102322 1.853782 7 C 1.421229 2.223794 2.165044 2.437842 3.400726 8 H 2.173730 3.166352 2.461479 3.376899 4.214208 9 C 2.461214 2.836704 3.425577 1.391132 2.136953 10 H 3.433365 3.917916 4.287202 2.176833 2.473307 11 C 2.898126 2.872324 3.654165 2.105739 2.533678 12 H 3.384596 2.981529 4.180643 2.353193 2.668552 13 H 3.725495 3.854358 4.473828 2.385985 2.391331 14 C 2.131118 2.387402 2.549553 2.898612 3.637336 15 H 2.429568 3.072519 2.551125 3.508951 4.207178 16 H 2.323874 2.282924 2.478239 3.615957 4.417892 6 7 8 9 10 6 H 0.000000 7 C 2.842548 0.000000 8 H 3.916924 1.103351 0.000000 9 C 2.194781 1.405647 2.141957 0.000000 10 H 3.124998 2.144349 2.415001 1.103697 0.000000 11 C 2.352935 3.111265 3.863205 2.790672 3.584362 12 H 2.149971 3.811592 4.710396 3.410554 4.278299 13 H 2.977893 3.583166 4.168088 2.985680 3.474913 14 C 3.029926 2.726564 3.309116 3.064972 3.934362 15 H 3.870036 2.740032 2.941883 3.281272 3.948044 16 H 3.424920 3.368972 3.992974 3.892302 4.860492 11 12 13 14 15 11 C 0.000000 12 H 1.105483 0.000000 13 H 1.096695 1.858036 0.000000 14 C 1.383112 2.122954 2.192546 0.000000 15 H 2.181411 3.118747 2.595416 1.098006 0.000000 16 H 2.144802 2.416475 3.098998 1.102184 1.858050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338761 1.427785 0.552032 2 1 0 0.012824 1.071363 1.528763 3 1 0 -0.194701 2.499502 0.351475 4 6 0 -0.386674 -1.432364 0.452048 5 1 0 -0.271287 -2.493828 0.180880 6 1 0 -0.096359 -1.190616 1.487610 7 6 0 -1.282004 0.725086 -0.245714 8 1 0 -1.724091 1.244456 -1.113007 9 6 0 -1.307425 -0.680118 -0.270165 10 1 0 -1.978032 -1.154821 -1.007113 11 6 0 1.481941 -0.702224 -0.187725 12 1 0 1.921123 -1.083852 0.752261 13 1 0 1.487379 -1.411028 -1.024568 14 6 0 1.442370 0.671787 -0.341111 15 1 0 1.210510 1.154893 -1.299478 16 1 0 1.975949 1.304226 0.386984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374337 3.7967971 2.4095118 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 141.6794007099 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) = 0.119198966681 A.U. after 15 cycles Convg = 0.5905D-08 -V/T = 1.0056 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 -0.027285624 -0.031101258 -0.010394601 2 1 -0.003440079 -0.003095246 0.002845855 3 1 0.000808082 -0.000366363 0.002600690 4 6 -0.007908677 -0.003021896 0.000465609 5 1 0.001211497 -0.000338862 0.002487055 6 1 -0.003882952 0.001710746 -0.000898312 7 6 0.036837775 0.017384310 -0.010089327 8 1 -0.001591723 0.001240309 0.009613882 9 6 0.002263948 0.016937648 0.002845563 10 1 0.003783677 -0.000283247 -0.002535186 11 6 0.002360315 0.000098321 0.008012589 12 1 0.001856868 -0.000853055 -0.005696874 13 1 -0.003917421 0.001857937 -0.000534484 14 6 -0.003439635 0.001523311 0.006524443 15 1 0.002005608 -0.002193209 -0.002986454 16 1 0.000338339 0.000500554 -0.002260449 ------------------------------------------------------------------- Cartesian Forces: Max 0.036837775 RMS 0.009507981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042252247 RMS 0.005347763 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09926 -0.00110 0.00979 0.01096 0.01503 Eigenvalues --- 0.01787 0.01924 0.02518 0.02734 0.03264 Eigenvalues --- 0.03622 0.03890 0.04405 0.04686 0.04898 Eigenvalues --- 0.05146 0.05492 0.05944 0.06557 0.07098 Eigenvalues --- 0.08055 0.08319 0.09015 0.09486 0.10133 Eigenvalues --- 0.10512 0.17032 0.23469 0.38434 0.38502 Eigenvalues --- 0.39172 0.39658 0.39967 0.40348 0.41372 Eigenvalues --- 0.42096 0.43269 0.44670 0.49732 0.56061 Eigenvalues --- 0.61996 0.78218 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D18 1 0.58242 0.58000 -0.17848 0.17603 -0.15974 D2 R10 D19 R3 D1 1 0.14981 0.14313 -0.14073 -0.13784 0.13267 RFO step: Lambda0=4.993093499D-06 Lambda=-9.80752191D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09265695 RMS(Int)= 0.01977780 Iteration 2 RMS(Cart)= 0.01886379 RMS(Int)= 0.00183148 Iteration 3 RMS(Cart)= 0.00032828 RMS(Int)= 0.00180176 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00180176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 -0.00140 0.00000 0.00324 0.00324 2.07734 R2 2.07832 -0.00107 0.00000 -0.00198 -0.00198 2.07634 R3 2.68573 -0.04225 0.00000 -0.05494 -0.05342 2.63231 R4 4.02723 -0.00251 0.00000 0.00977 0.00989 4.03712 R5 2.08175 -0.00013 0.00000 -0.00360 -0.00360 2.07815 R6 2.08309 -0.00234 0.00000 -0.00103 -0.00103 2.08205 R7 2.62886 -0.01147 0.00000 -0.01131 -0.01134 2.61752 R8 3.97927 -0.00213 0.00000 -0.00482 -0.00594 3.97333 R9 2.08503 -0.00177 0.00000 -0.00201 -0.00201 2.08302 R10 2.65629 -0.01402 0.00000 -0.01324 -0.01179 2.64449 R11 2.08569 -0.00191 0.00000 -0.00275 -0.00275 2.08294 R12 2.08906 -0.00066 0.00000 -0.00681 -0.00681 2.08225 R13 2.07245 -0.00019 0.00000 0.00478 0.00478 2.07723 R14 2.61370 -0.00226 0.00000 0.00121 -0.00023 2.61347 R15 2.07493 -0.00044 0.00000 0.00209 0.00209 2.07703 R16 2.08283 -0.00002 0.00000 -0.00413 -0.00413 2.07870 A1 2.02280 0.00073 0.00000 -0.01086 -0.01088 2.01192 A2 2.15502 -0.00193 0.00000 -0.02654 -0.02630 2.12872 A3 1.56083 0.00141 0.00000 -0.01091 -0.01083 1.55000 A4 2.05599 -0.00009 0.00000 0.02892 0.02853 2.08452 A5 1.73127 0.00040 0.00000 0.02119 0.02193 1.75320 A6 1.71535 0.00197 0.00000 0.01244 0.01047 1.72582 A7 1.99871 0.00027 0.00000 0.00074 0.00036 1.99908 A8 2.05169 0.00251 0.00000 0.03174 0.03301 2.08470 A9 1.73794 0.00126 0.00000 0.02343 0.02624 1.76418 A10 2.14533 -0.00277 0.00000 -0.02414 -0.02476 2.12057 A11 1.54647 0.00247 0.00000 0.01117 0.01064 1.55711 A12 1.81534 -0.00371 0.00000 -0.05280 -0.05656 1.75878 A13 2.06508 -0.00274 0.00000 0.02334 0.01868 2.08376 A14 2.11302 0.00424 0.00000 0.00726 0.00404 2.11706 A15 2.03717 0.00053 0.00000 0.02723 0.02250 2.05967 A16 2.11715 0.00257 0.00000 -0.00174 -0.00254 2.11461 A17 2.11323 -0.00435 0.00000 -0.01625 -0.01579 2.09744 A18 2.04044 0.00198 0.00000 0.01823 0.01845 2.05889 A19 1.54530 0.00146 0.00000 0.01571 0.01824 1.56354 A20 1.58293 0.00328 0.00000 0.01345 0.01708 1.60001 A21 1.93132 -0.00286 0.00000 -0.00323 -0.01195 1.91937 A22 2.00837 0.00031 0.00000 0.00265 0.00213 2.01049 A23 2.03600 0.00249 0.00000 0.04339 0.04423 2.08024 A24 2.16226 -0.00341 0.00000 -0.05478 -0.05437 2.10788 A25 1.90693 -0.00278 0.00000 0.02460 0.01689 1.92382 A26 1.60403 0.00078 0.00000 -0.03691 -0.03434 1.56970 A27 1.49493 0.00443 0.00000 0.05645 0.05859 1.55352 A28 2.14115 -0.00064 0.00000 -0.03556 -0.03473 2.10642 A29 2.07478 -0.00061 0.00000 0.02105 0.01960 2.09439 A30 2.01124 0.00058 0.00000 0.00083 0.00109 2.01233 D1 2.93754 -0.00545 0.00000 -0.16504 -0.16471 2.77283 D2 -0.60424 0.00035 0.00000 0.00396 0.00368 -0.60056 D3 0.14250 -0.00120 0.00000 -0.13477 -0.13486 0.00765 D4 2.88391 0.00460 0.00000 0.03423 0.03353 2.91745 D5 -1.69057 -0.00279 0.00000 -0.17525 -0.17621 -1.86678 D6 1.05084 0.00300 0.00000 -0.00625 -0.00782 1.04302 D7 1.10121 -0.00146 0.00000 0.12622 0.12663 1.22785 D8 -2.98769 -0.00261 0.00000 0.07757 0.07777 -2.90993 D9 -0.97762 -0.00208 0.00000 0.08098 0.08012 -0.89751 D10 3.12857 -0.00044 0.00000 0.11473 0.11502 -3.03959 D11 -0.96034 -0.00160 0.00000 0.06607 0.06616 -0.89418 D12 1.04973 -0.00107 0.00000 0.06949 0.06851 1.11824 D13 -1.05907 0.00010 0.00000 0.15392 0.15432 -0.90476 D14 1.13521 -0.00106 0.00000 0.10526 0.10545 1.24065 D15 -3.13791 -0.00053 0.00000 0.10868 0.10780 -3.03011 D16 -2.84889 -0.00232 0.00000 -0.08322 -0.08168 -2.93056 D17 0.11916 -0.00071 0.00000 -0.07977 -0.07908 0.04008 D18 0.75429 -0.00246 0.00000 -0.10498 -0.10441 0.64988 D19 -2.56085 -0.00085 0.00000 -0.10153 -0.10182 -2.66267 D20 -0.94856 -0.00204 0.00000 -0.07442 -0.07276 -1.02132 D21 2.01949 -0.00043 0.00000 -0.07097 -0.07016 1.94932 D22 -1.40704 0.00128 0.00000 0.27674 0.27664 -1.13040 D23 0.60117 0.00152 0.00000 0.27911 0.27890 0.88007 D24 2.81609 -0.00153 0.00000 0.22383 0.22341 3.03950 D25 0.59374 0.00205 0.00000 0.28062 0.28071 0.87445 D26 2.60195 0.00229 0.00000 0.28299 0.28297 2.88492 D27 -1.46631 -0.00077 0.00000 0.22771 0.22747 -1.23883 D28 2.75193 -0.00064 0.00000 0.25146 0.25110 3.00303 D29 -1.52304 -0.00040 0.00000 0.25383 0.25336 -1.26968 D30 0.69189 -0.00346 0.00000 0.19855 0.19786 0.88975 D31 -0.03437 -0.00007 0.00000 0.00355 0.00355 -0.03082 D32 -3.00935 -0.00100 0.00000 0.00344 0.00422 -3.00512 D33 2.71314 0.00491 0.00000 0.16922 0.16893 2.88207 D34 -0.26184 0.00397 0.00000 0.16911 0.16961 -0.09223 D35 0.21851 -0.00320 0.00000 -0.20766 -0.20873 0.00978 D36 -1.62147 -0.00176 0.00000 -0.15906 -0.15860 -1.78007 D37 1.89048 0.00027 0.00000 -0.11614 -0.11724 1.77323 D38 -1.51170 -0.00450 0.00000 -0.24492 -0.24471 -1.75641 D39 2.93150 -0.00306 0.00000 -0.19631 -0.19459 2.73691 D40 0.16026 -0.00103 0.00000 -0.15340 -0.15323 0.00703 D41 2.06150 -0.00308 0.00000 -0.22399 -0.22558 1.83592 D42 0.22152 -0.00164 0.00000 -0.17539 -0.17546 0.04606 D43 -2.54972 0.00039 0.00000 -0.13248 -0.13410 -2.68382 Item Value Threshold Converged? Maximum Force 0.042252 0.000450 NO RMS Force 0.005348 0.000300 NO Maximum Displacement 0.455737 0.001800 NO RMS Displacement 0.105923 0.001200 NO Predicted change in Energy=-7.634972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113662 2.412996 2.338508 2 1 0 -0.194046 2.356540 2.938120 3 1 0 -1.497563 3.427386 2.162766 4 6 0 -0.117045 -0.242809 2.201287 5 1 0 0.252910 -1.250302 1.961588 6 1 0 0.555931 0.351929 2.839487 7 6 0 -1.969286 1.323054 2.196125 8 1 0 -3.017872 1.493288 1.901972 9 6 0 -1.477063 0.014006 2.146670 10 1 0 -2.184306 -0.795253 1.902026 11 6 0 0.555186 0.842560 0.530661 12 1 0 1.596643 0.648115 0.833466 13 1 0 0.123954 0.105868 -0.161881 14 6 0 0.068544 2.136131 0.580746 15 1 0 -0.786411 2.438284 -0.040388 16 1 0 0.721121 2.956758 0.913488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099279 0.000000 3 H 1.098751 1.856621 0.000000 4 C 2.839960 2.702862 3.921434 0.000000 5 H 3.928020 3.763335 4.998539 1.099711 0.000000 6 H 2.699355 2.142582 3.759419 1.101776 1.851937 7 C 1.392961 2.184061 2.156815 2.425438 3.408126 8 H 2.159269 3.129344 2.473881 3.393879 4.269526 9 C 2.433930 2.785675 3.413480 1.385130 2.150706 10 H 3.410228 3.868904 4.286057 2.160629 2.480048 11 C 2.918841 2.940976 3.682237 2.102596 2.553232 12 H 3.567311 3.248823 4.366406 2.366729 2.585008 13 H 3.620287 3.844041 4.366439 2.400879 2.522884 14 C 2.136350 2.382172 2.573484 2.884433 3.661782 15 H 2.401432 3.037941 2.517528 3.558288 4.323628 16 H 2.385956 2.301505 2.589352 3.549391 4.360859 6 7 8 9 10 6 H 0.000000 7 C 2.780957 0.000000 8 H 3.867002 1.102287 0.000000 9 C 2.174224 1.399406 2.149941 0.000000 10 H 3.115085 2.149408 2.435622 1.102245 0.000000 11 C 2.360380 3.062287 3.882098 2.725439 3.473886 12 H 2.279238 3.876627 4.811421 3.402097 4.185774 13 H 3.042262 3.379850 4.006931 2.810890 3.224871 14 C 2.919390 2.724573 3.418311 3.056867 3.926083 15 H 3.801110 2.764945 3.105672 3.337266 4.022790 16 H 3.243747 3.398887 4.135083 3.874602 4.847298 11 12 13 14 15 11 C 0.000000 12 H 1.101877 0.000000 13 H 1.099223 1.858376 0.000000 14 C 1.382988 2.147824 2.162530 0.000000 15 H 2.161554 3.106006 2.506729 1.099115 0.000000 16 H 2.154977 2.470380 3.104932 1.100000 1.857780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471366 1.402674 0.514885 2 1 0 -0.146998 1.073104 1.512173 3 1 0 -0.407618 2.484660 0.334621 4 6 0 -0.285446 -1.431176 0.504763 5 1 0 -0.108225 -2.504891 0.346355 6 1 0 -0.011364 -1.065175 1.507176 7 6 0 -1.304425 0.623426 -0.284568 8 1 0 -1.882511 1.102447 -1.091657 9 6 0 -1.222968 -0.773571 -0.274463 10 1 0 -1.812628 -1.331128 -1.020367 11 6 0 1.497549 -0.611632 -0.250343 12 1 0 2.059051 -1.111500 0.555251 13 1 0 1.404920 -1.186664 -1.182571 14 6 0 1.416144 0.768928 -0.259495 15 1 0 1.214370 1.312790 -1.193065 16 1 0 1.914070 1.354465 0.527409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3627816 3.8389335 2.4384901 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 142.0242920413 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) = 0.112263177210 A.U. after 13 cycles Convg = 0.5335D-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 -0.007888529 -0.010714693 -0.004637886 2 1 -0.000919175 -0.001006116 0.000635308 3 1 0.000073705 0.000016373 0.001243492 4 6 -0.002446142 -0.000838676 0.000900100 5 1 0.000061865 -0.000050414 0.000526979 6 1 -0.001108276 0.000483814 -0.000544637 7 6 0.010808111 0.006821043 -0.001492061 8 1 -0.000068927 0.000323223 0.002613992 9 6 0.000585448 0.004677558 0.001038170 10 1 0.001326939 -0.000061865 -0.001145408 11 6 0.001117415 0.000408280 0.001783063 12 1 0.000197993 -0.000111013 -0.001480875 13 1 -0.000831093 0.000546805 0.000128733 14 6 -0.001904267 0.000045625 0.001976428 15 1 0.000613352 -0.000569827 -0.001002811 16 1 0.000381582 0.000029883 -0.000542587 ------------------------------------------------------------------- Cartesian Forces: Max 0.010808111 RMS 0.002987163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013756232 RMS 0.001702790 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 19 20 23 24 25 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09956 0.00177 0.00934 0.01053 0.01563 Eigenvalues --- 0.01830 0.01939 0.02518 0.02752 0.03273 Eigenvalues --- 0.03610 0.03879 0.04456 0.04678 0.04885 Eigenvalues --- 0.05078 0.05485 0.06025 0.06595 0.07106 Eigenvalues --- 0.08112 0.08450 0.09340 0.09553 0.10127 Eigenvalues --- 0.10814 0.17053 0.23372 0.38433 0.38503 Eigenvalues --- 0.39171 0.39717 0.39969 0.40448 0.41372 Eigenvalues --- 0.42106 0.43574 0.44685 0.49865 0.56254 Eigenvalues --- 0.62257 0.78307 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D39 D18 1 -0.58305 -0.58133 0.17692 -0.17530 0.15951 D2 R10 R3 D19 D1 1 -0.15044 -0.14294 0.14168 0.14004 -0.13046 RFO step: Lambda0=3.013239182D-06 Lambda=-1.19052475D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01979146 RMS(Int)= 0.00032498 Iteration 2 RMS(Cart)= 0.00034450 RMS(Int)= 0.00010133 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07734 -0.00037 0.00000 0.00282 0.00282 2.08016 R2 2.07634 -0.00021 0.00000 0.00044 0.00044 2.07678 R3 2.63231 -0.01376 0.00000 -0.02378 -0.02373 2.60858 R4 4.03712 -0.00104 0.00000 -0.02909 -0.02902 4.00810 R5 2.07815 -0.00005 0.00000 -0.00148 -0.00148 2.07667 R6 2.08205 -0.00073 0.00000 -0.00206 -0.00206 2.08000 R7 2.61752 -0.00366 0.00000 -0.00609 -0.00612 2.61140 R8 3.97333 -0.00035 0.00000 0.02740 0.02732 4.00065 R9 2.08302 -0.00058 0.00000 -0.00082 -0.00082 2.08220 R10 2.64449 -0.00394 0.00000 -0.00358 -0.00356 2.64094 R11 2.08294 -0.00055 0.00000 -0.00096 -0.00096 2.08198 R12 2.08225 -0.00020 0.00000 -0.00282 -0.00282 2.07943 R13 2.07723 -0.00012 0.00000 0.00064 0.00064 2.07787 R14 2.61347 -0.00121 0.00000 -0.00035 -0.00037 2.61309 R15 2.07703 -0.00007 0.00000 0.00081 0.00081 2.07783 R16 2.07870 0.00008 0.00000 0.00043 0.00043 2.07913 A1 2.01192 0.00021 0.00000 -0.00798 -0.00814 2.00377 A2 2.12872 -0.00057 0.00000 -0.01258 -0.01265 2.11607 A3 1.55000 0.00021 0.00000 0.00268 0.00277 1.55277 A4 2.08452 -0.00017 0.00000 0.00897 0.00864 2.09316 A5 1.75320 0.00010 0.00000 0.02114 0.02094 1.77414 A6 1.72582 0.00110 0.00000 0.00677 0.00675 1.73257 A7 1.99908 0.00020 0.00000 0.00509 0.00507 2.00414 A8 2.08470 0.00067 0.00000 0.00750 0.00750 2.09220 A9 1.76418 0.00016 0.00000 0.00770 0.00779 1.77197 A10 2.12057 -0.00082 0.00000 -0.00408 -0.00429 2.11628 A11 1.55711 0.00062 0.00000 -0.00459 -0.00473 1.55238 A12 1.75878 -0.00091 0.00000 -0.02276 -0.02279 1.73599 A13 2.08376 -0.00098 0.00000 0.00458 0.00419 2.08795 A14 2.11706 0.00106 0.00000 -0.00196 -0.00219 2.11487 A15 2.05967 0.00021 0.00000 0.00677 0.00642 2.06609 A16 2.11461 0.00045 0.00000 -0.00017 -0.00016 2.11445 A17 2.09744 -0.00128 0.00000 -0.00941 -0.00941 2.08803 A18 2.05889 0.00088 0.00000 0.00881 0.00878 2.06767 A19 1.56354 0.00046 0.00000 0.01120 0.01115 1.57469 A20 1.60001 0.00089 0.00000 -0.01165 -0.01168 1.58833 A21 1.91937 -0.00098 0.00000 -0.00072 -0.00092 1.91845 A22 2.01049 0.00006 0.00000 0.00163 0.00168 2.01217 A23 2.08024 0.00067 0.00000 0.01214 0.01214 2.09238 A24 2.10788 -0.00084 0.00000 -0.01282 -0.01286 2.09502 A25 1.92382 -0.00111 0.00000 -0.00533 -0.00526 1.91856 A26 1.56970 0.00045 0.00000 0.01749 0.01746 1.58716 A27 1.55352 0.00140 0.00000 0.01823 0.01825 1.57177 A28 2.10642 -0.00004 0.00000 -0.01113 -0.01119 2.09523 A29 2.09439 -0.00043 0.00000 -0.00064 -0.00074 2.09365 A30 2.01233 0.00024 0.00000 0.00037 0.00003 2.01236 D1 2.77283 -0.00143 0.00000 -0.05067 -0.05060 2.72222 D2 -0.60056 0.00006 0.00000 -0.00252 -0.00246 -0.60302 D3 0.00765 0.00018 0.00000 -0.01298 -0.01293 -0.00528 D4 2.91745 0.00166 0.00000 0.03517 0.03521 2.95265 D5 -1.86678 -0.00059 0.00000 -0.04569 -0.04567 -1.91244 D6 1.04302 0.00090 0.00000 0.00245 0.00248 1.04550 D7 1.22785 -0.00063 0.00000 -0.01370 -0.01372 1.21413 D8 -2.90993 -0.00074 0.00000 -0.01945 -0.01955 -2.92948 D9 -0.89751 -0.00053 0.00000 -0.01960 -0.01953 -0.91704 D10 -3.03959 -0.00037 0.00000 -0.01993 -0.01998 -3.05957 D11 -0.89418 -0.00048 0.00000 -0.02569 -0.02581 -0.91999 D12 1.11824 -0.00026 0.00000 -0.02584 -0.02579 1.09245 D13 -0.90476 -0.00017 0.00000 -0.00189 -0.00187 -0.90663 D14 1.24065 -0.00028 0.00000 -0.00765 -0.00771 1.23295 D15 -3.03011 -0.00007 0.00000 -0.00780 -0.00769 -3.03780 D16 -2.93056 -0.00068 0.00000 -0.01711 -0.01708 -2.94764 D17 0.04008 -0.00023 0.00000 -0.02160 -0.02154 0.01854 D18 0.64988 -0.00086 0.00000 -0.04088 -0.04086 0.60901 D19 -2.66267 -0.00041 0.00000 -0.04538 -0.04532 -2.70798 D20 -1.02132 -0.00083 0.00000 -0.01989 -0.01988 -1.04120 D21 1.94932 -0.00038 0.00000 -0.02438 -0.02434 1.92498 D22 -1.13040 0.00016 0.00000 0.03417 0.03419 -1.09622 D23 0.88007 0.00023 0.00000 0.03606 0.03604 0.91611 D24 3.03950 -0.00055 0.00000 0.01645 0.01646 3.05596 D25 0.87445 0.00050 0.00000 0.03899 0.03895 0.91340 D26 2.88492 0.00058 0.00000 0.04088 0.04080 2.92572 D27 -1.23883 -0.00021 0.00000 0.02127 0.02122 -1.21762 D28 3.00303 -0.00029 0.00000 0.03149 0.03154 3.03457 D29 -1.26968 -0.00022 0.00000 0.03338 0.03339 -1.23629 D30 0.88975 -0.00100 0.00000 0.01377 0.01381 0.90356 D31 -0.03082 0.00024 0.00000 0.02602 0.02607 -0.00475 D32 -3.00512 0.00001 0.00000 0.03213 0.03219 -2.97293 D33 2.88207 0.00156 0.00000 0.07326 0.07335 2.95542 D34 -0.09223 0.00132 0.00000 0.07937 0.07948 -0.01276 D35 0.00978 -0.00079 0.00000 -0.00867 -0.00874 0.00104 D36 -1.78007 -0.00057 0.00000 -0.02152 -0.02155 -1.80162 D37 1.77323 0.00002 0.00000 0.01035 0.01030 1.78354 D38 -1.75641 -0.00106 0.00000 -0.02796 -0.02800 -1.78442 D39 2.73691 -0.00084 0.00000 -0.04081 -0.04081 2.69611 D40 0.00703 -0.00024 0.00000 -0.00894 -0.00896 -0.00192 D41 1.83592 -0.00079 0.00000 -0.03089 -0.03091 1.80501 D42 0.04606 -0.00057 0.00000 -0.04374 -0.04372 0.00234 D43 -2.68382 0.00002 0.00000 -0.01187 -0.01187 -2.69568 Item Value Threshold Converged? Maximum Force 0.013756 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.084789 0.001800 NO RMS Displacement 0.019834 0.001200 NO Predicted change in Energy=-6.222533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112501 2.402226 2.325608 2 1 0 -0.196805 2.329641 2.932182 3 1 0 -1.492461 3.423757 2.184658 4 6 0 -0.118754 -0.242116 2.219974 5 1 0 0.261255 -1.248945 1.997417 6 1 0 0.540535 0.371281 2.852898 7 6 0 -1.963630 1.324935 2.182324 8 1 0 -3.022725 1.496982 1.931731 9 6 0 -1.473298 0.017191 2.132788 10 1 0 -2.166543 -0.793526 1.857158 11 6 0 0.553322 0.846160 0.533003 12 1 0 1.597960 0.641927 0.812053 13 1 0 0.096596 0.112269 -0.146588 14 6 0 0.067223 2.139741 0.582632 15 1 0 -0.777862 2.435197 -0.055748 16 1 0 0.724726 2.961833 0.902553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100772 0.000000 3 H 1.098983 1.853269 0.000000 4 C 2.826877 2.669694 3.914964 0.000000 5 H 3.914839 3.726913 4.994469 1.098928 0.000000 6 H 2.671198 2.094070 3.727898 1.100687 1.853369 7 C 1.380401 2.166424 2.151061 2.420875 3.407222 8 H 2.150247 3.111277 2.473489 3.397145 4.281233 9 C 2.419864 2.759689 3.407015 1.381893 2.151766 10 H 3.397540 3.845740 4.283354 2.151540 2.474122 11 C 2.899955 2.918813 3.682010 2.117051 2.572796 12 H 3.568767 3.250309 4.378735 2.389745 2.601397 13 H 3.580163 3.805476 4.350375 2.402620 2.544951 14 C 2.120993 2.371953 2.578332 2.896328 3.677289 15 H 2.404980 3.045734 2.550945 3.575100 4.343749 16 H 2.390324 2.316956 2.602515 3.565438 4.375407 6 7 8 9 10 6 H 0.000000 7 C 2.762240 0.000000 8 H 3.848711 1.101853 0.000000 9 C 2.167824 1.397524 2.151959 0.000000 10 H 3.110714 2.152855 2.446434 1.101737 0.000000 11 C 2.368035 3.047054 3.894628 2.711768 3.440875 12 H 2.314400 3.876734 4.830686 3.401067 4.162241 13 H 3.043204 3.337502 3.995873 2.769325 3.155513 14 C 2.916433 2.710588 3.432344 3.046539 3.901049 15 H 3.802387 2.765447 3.141614 3.334677 4.001538 16 H 3.247882 3.397722 4.153119 3.875010 4.834608 11 12 13 14 15 11 C 0.000000 12 H 1.100386 0.000000 13 H 1.099563 1.858393 0.000000 14 C 1.382790 2.153889 2.154824 0.000000 15 H 2.154929 3.100553 2.483732 1.099542 0.000000 16 H 2.154535 2.480462 3.100848 1.100226 1.858349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399918 1.409780 0.512593 2 1 0 -0.103850 1.045619 1.508300 3 1 0 -0.300172 2.494903 0.370037 4 6 0 -0.367903 -1.416916 0.511574 5 1 0 -0.244957 -2.499260 0.366460 6 1 0 -0.078476 -1.048297 1.507497 7 6 0 -1.261566 0.686382 -0.287260 8 1 0 -1.849216 1.203923 -1.062437 9 6 0 -1.248190 -0.711077 -0.286245 10 1 0 -1.835071 -1.242450 -1.052429 11 6 0 1.463140 -0.677149 -0.251269 12 1 0 2.013548 -1.219077 0.532449 13 1 0 1.317390 -1.229837 -1.190593 14 6 0 1.448730 0.705566 -0.252387 15 1 0 1.289325 1.253735 -1.192117 16 1 0 1.985717 1.261228 0.530800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791543 3.8585288 2.4550106 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 142.2119502178 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) = 0.111663306775 A.U. after 14 cycles Convg = 0.3358D-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 0.000721271 0.001365451 0.000127695 2 1 0.000050647 0.000115490 -0.000088966 3 1 0.000201951 0.000067926 -0.000009760 4 6 -0.000008093 -0.000279690 -0.000075350 5 1 0.000153087 -0.000032240 0.000174288 6 1 0.000077022 0.000014639 -0.000050728 7 6 -0.000877223 -0.001292406 -0.000457197 8 1 -0.000146802 -0.000075897 0.000237131 9 6 -0.000173874 -0.000064436 0.000232960 10 1 -0.000031866 0.000074870 -0.000271547 11 6 0.000215725 0.000009192 0.000014762 12 1 -0.000037932 -0.000109860 -0.000033745 13 1 -0.000067113 -0.000045772 0.000039714 14 6 0.000009686 0.000211304 0.000131782 15 1 -0.000060881 -0.000006769 0.000069535 16 1 -0.000025605 0.000048197 -0.000040574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365451 RMS 0.000343519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001711284 RMS 0.000204909 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 15 16 19 20 22 23 24 25 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10029 0.00154 0.00962 0.01046 0.01552 Eigenvalues --- 0.01801 0.02005 0.02514 0.02764 0.03279 Eigenvalues --- 0.03594 0.03888 0.04441 0.04680 0.04855 Eigenvalues --- 0.05046 0.05480 0.06050 0.06639 0.07105 Eigenvalues --- 0.08009 0.08681 0.09393 0.09688 0.10116 Eigenvalues --- 0.10905 0.17043 0.23477 0.38434 0.38504 Eigenvalues --- 0.39172 0.39750 0.39977 0.40515 0.41378 Eigenvalues --- 0.42119 0.44033 0.44707 0.49977 0.56823 Eigenvalues --- 0.62721 0.78371 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 D18 1 -0.58548 -0.57950 -0.17742 0.17229 0.15790 D2 R3 R10 D19 D1 1 -0.14881 0.14582 -0.14342 0.13849 -0.13254 RFO step: Lambda0=6.309082160D-07 Lambda=-2.14964453D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376121 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08016 -0.00001 0.00000 0.00000 0.00000 2.08016 R2 2.07678 -0.00001 0.00000 -0.00028 -0.00028 2.07650 R3 2.60858 0.00171 0.00000 0.00375 0.00375 2.61233 R4 4.00810 -0.00014 0.00000 -0.00325 -0.00325 4.00484 R5 2.07667 0.00005 0.00000 -0.00008 -0.00008 2.07660 R6 2.08000 0.00003 0.00000 0.00024 0.00024 2.08024 R7 2.61140 0.00032 0.00000 0.00012 0.00012 2.61152 R8 4.00065 0.00011 0.00000 0.00459 0.00459 4.00524 R9 2.08220 0.00008 0.00000 -0.00009 -0.00009 2.08211 R10 2.64094 0.00010 0.00000 0.00020 0.00021 2.64114 R11 2.08198 0.00003 0.00000 0.00013 0.00013 2.08211 R12 2.07943 -0.00002 0.00000 -0.00038 -0.00038 2.07905 R13 2.07787 0.00003 0.00000 0.00015 0.00015 2.07802 R14 2.61309 0.00034 0.00000 0.00019 0.00019 2.61329 R15 2.07783 0.00000 0.00000 0.00018 0.00018 2.07801 R16 2.07913 0.00001 0.00000 -0.00004 -0.00004 2.07909 A1 2.00377 -0.00011 0.00000 -0.00102 -0.00103 2.00275 A2 2.11607 0.00001 0.00000 -0.00007 -0.00007 2.11600 A3 1.55277 -0.00005 0.00000 -0.00165 -0.00165 1.55113 A4 2.09316 0.00017 0.00000 0.00140 0.00140 2.09456 A5 1.77414 0.00005 0.00000 -0.00096 -0.00096 1.77317 A6 1.73257 -0.00018 0.00000 0.00154 0.00153 1.73411 A7 2.00414 -0.00008 0.00000 -0.00143 -0.00143 2.00271 A8 2.09220 0.00004 0.00000 0.00262 0.00262 2.09482 A9 1.77197 0.00011 0.00000 0.00231 0.00231 1.77427 A10 2.11628 0.00005 0.00000 -0.00047 -0.00047 2.11581 A11 1.55238 -0.00006 0.00000 -0.00130 -0.00130 1.55108 A12 1.73599 -0.00007 0.00000 -0.00298 -0.00298 1.73301 A13 2.08795 0.00010 0.00000 0.00082 0.00081 2.08876 A14 2.11487 -0.00003 0.00000 -0.00047 -0.00047 2.11440 A15 2.06609 -0.00006 0.00000 0.00054 0.00054 2.06663 A16 2.11445 0.00013 0.00000 0.00004 0.00003 2.11449 A17 2.08803 0.00002 0.00000 0.00076 0.00075 2.08879 A18 2.06767 -0.00016 0.00000 -0.00131 -0.00131 2.06636 A19 1.57469 -0.00003 0.00000 -0.00143 -0.00143 1.57326 A20 1.58833 -0.00019 0.00000 -0.00238 -0.00238 1.58595 A21 1.91845 0.00019 0.00000 -0.00020 -0.00020 1.91825 A22 2.01217 -0.00003 0.00000 -0.00057 -0.00057 2.01160 A23 2.09238 0.00002 0.00000 0.00260 0.00260 2.09498 A24 2.09502 0.00001 0.00000 -0.00041 -0.00041 2.09462 A25 1.91856 0.00008 0.00000 0.00036 0.00035 1.91891 A26 1.58716 -0.00003 0.00000 -0.00179 -0.00179 1.58537 A27 1.57177 -0.00007 0.00000 0.00289 0.00289 1.57466 A28 2.09523 -0.00004 0.00000 -0.00082 -0.00082 2.09440 A29 2.09365 0.00007 0.00000 0.00065 0.00065 2.09430 A30 2.01236 -0.00002 0.00000 -0.00047 -0.00047 2.01189 D1 2.72222 0.00005 0.00000 -0.00697 -0.00697 2.71525 D2 -0.60302 0.00008 0.00000 -0.00124 -0.00124 -0.60427 D3 -0.00528 -0.00012 0.00000 -0.00761 -0.00761 -0.01290 D4 2.95265 -0.00009 0.00000 -0.00188 -0.00188 2.95077 D5 -1.91244 -0.00012 0.00000 -0.00799 -0.00799 -1.92044 D6 1.04550 -0.00010 0.00000 -0.00226 -0.00226 1.04323 D7 1.21413 0.00009 0.00000 0.00373 0.00373 1.21787 D8 -2.92948 0.00005 0.00000 0.00214 0.00214 -2.92734 D9 -0.91704 0.00003 0.00000 0.00171 0.00170 -0.91534 D10 -3.05957 -0.00003 0.00000 0.00225 0.00225 -3.05732 D11 -0.91999 -0.00007 0.00000 0.00065 0.00065 -0.91934 D12 1.09245 -0.00009 0.00000 0.00022 0.00022 1.09267 D13 -0.90663 0.00011 0.00000 0.00398 0.00398 -0.90265 D14 1.23295 0.00007 0.00000 0.00238 0.00238 1.23533 D15 -3.03780 0.00005 0.00000 0.00195 0.00195 -3.03585 D16 -2.94764 0.00000 0.00000 -0.00525 -0.00525 -2.95290 D17 0.01854 -0.00009 0.00000 -0.00883 -0.00883 0.00971 D18 0.60901 0.00000 0.00000 -0.00695 -0.00695 0.60207 D19 -2.70798 -0.00009 0.00000 -0.01053 -0.01053 -2.71851 D20 -1.04120 0.00011 0.00000 -0.00345 -0.00345 -1.04466 D21 1.92498 0.00002 0.00000 -0.00703 -0.00703 1.91795 D22 -1.09622 0.00012 0.00000 0.00997 0.00997 -1.08624 D23 0.91611 0.00009 0.00000 0.00935 0.00935 0.92546 D24 3.05596 0.00007 0.00000 0.00780 0.00780 3.06376 D25 0.91340 0.00003 0.00000 0.00840 0.00840 0.92179 D26 2.92572 0.00000 0.00000 0.00777 0.00777 2.93349 D27 -1.21762 -0.00002 0.00000 0.00623 0.00623 -1.21139 D28 3.03457 0.00007 0.00000 0.00745 0.00745 3.04202 D29 -1.23629 0.00004 0.00000 0.00682 0.00682 -1.22947 D30 0.90356 0.00002 0.00000 0.00528 0.00528 0.90883 D31 -0.00475 0.00007 0.00000 0.00495 0.00495 0.00020 D32 -2.97293 0.00014 0.00000 0.00828 0.00828 -2.96465 D33 2.95542 0.00011 0.00000 0.01064 0.01064 2.96606 D34 -0.01276 0.00018 0.00000 0.01397 0.01397 0.00121 D35 0.00104 0.00011 0.00000 -0.00450 -0.00450 -0.00346 D36 -1.80162 0.00012 0.00000 -0.00207 -0.00207 -1.80369 D37 1.78354 0.00011 0.00000 -0.00031 -0.00032 1.78322 D38 -1.78442 0.00001 0.00000 -0.00387 -0.00387 -1.78828 D39 2.69611 0.00002 0.00000 -0.00143 -0.00143 2.69468 D40 -0.00192 0.00001 0.00000 0.00032 0.00032 -0.00160 D41 1.80501 0.00001 0.00000 -0.00785 -0.00785 1.79716 D42 0.00234 0.00002 0.00000 -0.00541 -0.00541 -0.00307 D43 -2.69568 0.00000 0.00000 -0.00366 -0.00366 -2.69935 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.016892 0.001800 NO RMS Displacement 0.003761 0.001200 NO Predicted change in Energy=-1.045121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112577 2.402442 2.324018 2 1 0 -0.196649 2.330476 2.930317 3 1 0 -1.491405 3.424140 2.182386 4 6 0 -0.118433 -0.242589 2.222183 5 1 0 0.265209 -1.249020 2.004313 6 1 0 0.539038 0.374476 2.853656 7 6 0 -1.964553 1.323188 2.181415 8 1 0 -3.025375 1.494090 1.937638 9 6 0 -1.472947 0.015841 2.130984 10 1 0 -2.164938 -0.793586 1.848219 11 6 0 0.552385 0.846597 0.532249 12 1 0 1.596573 0.637410 0.808514 13 1 0 0.090248 0.113457 -0.144617 14 6 0 0.068757 2.141127 0.584053 15 1 0 -0.776238 2.438322 -0.053803 16 1 0 0.727940 2.962182 0.903116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100773 0.000000 3 H 1.098834 1.852537 0.000000 4 C 2.827521 2.669875 3.915550 0.000000 5 H 3.915824 3.726069 4.995581 1.098887 0.000000 6 H 2.668519 2.091184 3.724748 1.100815 1.852594 7 C 1.382384 2.168171 2.153571 2.421049 3.408733 8 H 2.152484 3.112337 2.477510 3.398136 4.284512 9 C 2.421362 2.761414 3.408736 1.381959 2.153394 10 H 3.398299 3.847708 4.284218 2.152122 2.477378 11 C 2.898825 2.917821 3.680184 2.119480 2.577024 12 H 3.570936 3.253332 4.380524 2.390419 2.600208 13 H 3.574968 3.801671 4.344788 2.402511 2.550462 14 C 2.119272 2.368808 2.575829 2.898381 3.680874 15 H 2.401759 3.041797 2.546339 3.577722 4.349361 16 H 2.391605 2.315915 2.602965 3.567469 4.377325 6 7 8 9 10 6 H 0.000000 7 C 2.760422 0.000000 8 H 3.846773 1.101806 0.000000 9 C 2.167707 1.397633 2.152356 0.000000 10 H 3.112355 2.152186 2.445773 1.101807 0.000000 11 C 2.368967 3.046615 3.898042 2.710734 3.435960 12 H 2.317352 3.877727 4.834379 3.399592 4.156645 13 H 3.042891 3.331078 3.993625 2.762511 3.143245 14 C 2.914330 2.711999 3.438677 3.047407 3.898724 15 H 3.800359 2.766191 3.148972 3.335733 3.998925 16 H 3.246000 3.401450 4.160877 3.877175 4.834020 11 12 13 14 15 11 C 0.000000 12 H 1.100186 0.000000 13 H 1.099642 1.857955 0.000000 14 C 1.382891 2.155405 2.154731 0.000000 15 H 2.154596 3.101146 2.482748 1.099636 0.000000 16 H 2.155008 2.483553 3.101552 1.100207 1.858137 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382057 1.414581 0.512125 2 1 0 -0.088932 1.047216 1.507525 3 1 0 -0.268427 2.498228 0.369879 4 6 0 -0.385347 -1.412939 0.513537 5 1 0 -0.275207 -2.497347 0.373960 6 1 0 -0.090170 -1.043967 1.507784 7 6 0 -1.254406 0.700014 -0.287492 8 1 0 -1.842304 1.224385 -1.057808 9 6 0 -1.255801 -0.697618 -0.286737 10 1 0 -1.843897 -1.221388 -1.057312 11 6 0 1.454727 -0.693295 -0.253559 12 1 0 1.999230 -1.246408 0.526179 13 1 0 1.296325 -1.241296 -1.193675 14 6 0 1.457327 0.689591 -0.251008 15 1 0 1.303859 1.241438 -1.189684 16 1 0 2.002874 1.237136 0.531953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769350 3.8575138 2.4546002 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 142.1995204134 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) = 0.111655692712 A.U. after 11 cycles Convg = 0.9806D-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 -0.000348765 -0.000428473 -0.000144426 2 1 -0.000026312 0.000012351 -0.000011326 3 1 -0.000043526 -0.000000088 0.000030257 4 6 -0.000110187 -0.000006984 -0.000031628 5 1 -0.000027757 0.000024559 -0.000024267 6 1 0.000006263 -0.000066752 0.000000198 7 6 0.000423907 0.000280071 0.000122715 8 1 0.000052194 0.000032132 -0.000041364 9 6 0.000057074 0.000186440 0.000040509 10 1 0.000025803 -0.000018725 0.000025692 11 6 -0.000015832 -0.000074538 0.000043976 12 1 0.000014210 0.000050420 0.000025088 13 1 0.000005851 0.000021839 -0.000035549 14 6 0.000003254 -0.000010252 -0.000019235 15 1 -0.000021016 0.000001470 0.000012202 16 1 0.000004838 -0.000003469 0.000007158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428473 RMS 0.000119336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000575003 RMS 0.000069357 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 15 16 19 20 22 23 24 25 27 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10059 0.00081 0.00946 0.01137 0.01545 Eigenvalues --- 0.01823 0.02015 0.02511 0.02773 0.03276 Eigenvalues --- 0.03581 0.03878 0.04442 0.04680 0.04835 Eigenvalues --- 0.05017 0.05478 0.06062 0.06654 0.07102 Eigenvalues --- 0.07998 0.08708 0.09398 0.09720 0.10104 Eigenvalues --- 0.10882 0.17033 0.23401 0.38436 0.38504 Eigenvalues --- 0.39172 0.39754 0.39979 0.40566 0.41381 Eigenvalues --- 0.42115 0.44230 0.44741 0.50066 0.56993 Eigenvalues --- 0.62972 0.78396 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 D18 1 -0.58799 -0.57867 -0.17540 0.17234 0.15981 D2 R3 R10 D19 D1 1 -0.14800 0.14539 -0.14406 0.13944 -0.12929 RFO step: Lambda0=2.491165105D-08 Lambda=-1.92682235D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222645 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08016 -0.00003 0.00000 0.00000 0.00000 2.08016 R2 2.07650 0.00001 0.00000 0.00009 0.00009 2.07658 R3 2.61233 -0.00058 0.00000 -0.00085 -0.00085 2.61148 R4 4.00484 -0.00002 0.00000 0.00011 0.00011 4.00495 R5 2.07660 -0.00003 0.00000 0.00002 0.00002 2.07662 R6 2.08024 -0.00003 0.00000 -0.00006 -0.00006 2.08018 R7 2.61152 -0.00014 0.00000 -0.00019 -0.00019 2.61134 R8 4.00524 -0.00002 0.00000 -0.00037 -0.00037 4.00487 R9 2.08211 -0.00004 0.00000 0.00003 0.00003 2.08215 R10 2.64114 -0.00011 0.00000 -0.00026 -0.00026 2.64089 R11 2.08211 -0.00001 0.00000 0.00003 0.00003 2.08215 R12 2.07905 0.00001 0.00000 0.00010 0.00010 2.07915 R13 2.07802 0.00000 0.00000 -0.00003 -0.00003 2.07800 R14 2.61329 -0.00002 0.00000 -0.00001 -0.00001 2.61327 R15 2.07801 0.00001 0.00000 -0.00003 -0.00003 2.07798 R16 2.07909 0.00000 0.00000 0.00005 0.00005 2.07914 A1 2.00275 0.00000 0.00000 0.00011 0.00011 2.00285 A2 2.11600 -0.00001 0.00000 0.00016 0.00016 2.11616 A3 1.55113 0.00001 0.00000 -0.00005 -0.00005 1.55107 A4 2.09456 -0.00001 0.00000 -0.00023 -0.00023 2.09433 A5 1.77317 0.00002 0.00000 0.00053 0.00053 1.77370 A6 1.73411 0.00001 0.00000 -0.00050 -0.00050 1.73360 A7 2.00271 -0.00001 0.00000 0.00014 0.00014 2.00285 A8 2.09482 0.00003 0.00000 -0.00061 -0.00061 2.09421 A9 1.77427 0.00000 0.00000 -0.00042 -0.00042 1.77385 A10 2.11581 -0.00002 0.00000 0.00026 0.00026 2.11607 A11 1.55108 0.00004 0.00000 -0.00003 -0.00003 1.55106 A12 1.73301 -0.00004 0.00000 0.00098 0.00098 1.73398 A13 2.08876 -0.00008 0.00000 -0.00042 -0.00042 2.08834 A14 2.11440 0.00009 0.00000 0.00037 0.00037 2.11477 A15 2.06663 -0.00001 0.00000 -0.00009 -0.00009 2.06654 A16 2.11449 0.00003 0.00000 0.00033 0.00033 2.11482 A17 2.08879 -0.00005 0.00000 -0.00043 -0.00043 2.08835 A18 2.06636 0.00002 0.00000 0.00013 0.00013 2.06649 A19 1.57326 0.00001 0.00000 0.00038 0.00039 1.57365 A20 1.58595 0.00005 0.00000 -0.00020 -0.00019 1.58576 A21 1.91825 -0.00004 0.00000 0.00044 0.00044 1.91868 A22 2.01160 0.00002 0.00000 0.00015 0.00015 2.01175 A23 2.09498 0.00002 0.00000 -0.00074 -0.00074 2.09424 A24 2.09462 -0.00005 0.00000 0.00032 0.00032 2.09494 A25 1.91891 -0.00001 0.00000 -0.00020 -0.00020 1.91871 A26 1.58537 -0.00002 0.00000 0.00068 0.00068 1.58606 A27 1.57466 0.00001 0.00000 -0.00096 -0.00096 1.57370 A28 2.09440 -0.00001 0.00000 0.00035 0.00035 2.09476 A29 2.09430 0.00002 0.00000 -0.00019 -0.00019 2.09411 A30 2.01189 0.00000 0.00000 0.00004 0.00004 2.01193 D1 2.71525 0.00000 0.00000 0.00152 0.00152 2.71677 D2 -0.60427 -0.00001 0.00000 0.00061 0.00061 -0.60366 D3 -0.01290 0.00004 0.00000 0.00140 0.00140 -0.01149 D4 2.95077 0.00003 0.00000 0.00049 0.00049 2.95126 D5 -1.92044 0.00001 0.00000 0.00118 0.00118 -1.91925 D6 1.04323 0.00001 0.00000 0.00027 0.00027 1.04350 D7 1.21787 0.00002 0.00000 -0.00321 -0.00321 1.21465 D8 -2.92734 0.00000 0.00000 -0.00258 -0.00258 -2.92992 D9 -0.91534 0.00000 0.00000 -0.00255 -0.00255 -0.91789 D10 -3.05732 0.00003 0.00000 -0.00308 -0.00308 -3.06039 D11 -0.91934 0.00001 0.00000 -0.00244 -0.00244 -0.92178 D12 1.09267 0.00001 0.00000 -0.00241 -0.00241 1.09025 D13 -0.90265 0.00003 0.00000 -0.00333 -0.00333 -0.90598 D14 1.23533 0.00001 0.00000 -0.00269 -0.00269 1.23264 D15 -3.03585 0.00001 0.00000 -0.00266 -0.00266 -3.03851 D16 -2.95290 0.00001 0.00000 0.00141 0.00141 -2.95148 D17 0.00971 0.00001 0.00000 0.00161 0.00161 0.01132 D18 0.60207 0.00001 0.00000 0.00196 0.00196 0.60402 D19 -2.71851 0.00001 0.00000 0.00215 0.00215 -2.71636 D20 -1.04466 -0.00001 0.00000 0.00132 0.00133 -1.04333 D21 1.91795 0.00000 0.00000 0.00152 0.00152 1.91947 D22 -1.08624 -0.00003 0.00000 -0.00553 -0.00553 -1.09177 D23 0.92546 -0.00001 0.00000 -0.00538 -0.00538 0.92008 D24 3.06376 -0.00005 0.00000 -0.00500 -0.00500 3.05876 D25 0.92179 -0.00004 0.00000 -0.00542 -0.00542 0.91637 D26 2.93349 -0.00001 0.00000 -0.00526 -0.00526 2.92823 D27 -1.21139 -0.00006 0.00000 -0.00489 -0.00489 -1.21628 D28 3.04202 -0.00005 0.00000 -0.00508 -0.00508 3.03694 D29 -1.22947 -0.00003 0.00000 -0.00493 -0.00493 -1.23439 D30 0.90883 -0.00007 0.00000 -0.00455 -0.00455 0.90429 D31 0.00020 -0.00001 0.00000 -0.00013 -0.00013 0.00007 D32 -2.96465 0.00000 0.00000 -0.00026 -0.00026 -2.96492 D33 2.96606 -0.00002 0.00000 -0.00107 -0.00107 2.96500 D34 0.00121 -0.00002 0.00000 -0.00120 -0.00120 0.00001 D35 -0.00346 -0.00003 0.00000 0.00447 0.00447 0.00101 D36 -1.80369 0.00000 0.00000 0.00357 0.00357 -1.80012 D37 1.78322 -0.00001 0.00000 0.00304 0.00304 1.78626 D38 -1.78828 -0.00002 0.00000 0.00406 0.00406 -1.78422 D39 2.69468 0.00001 0.00000 0.00315 0.00315 2.69783 D40 -0.00160 -0.00001 0.00000 0.00263 0.00263 0.00103 D41 1.79716 -0.00001 0.00000 0.00469 0.00469 1.80185 D42 -0.00307 0.00002 0.00000 0.00378 0.00378 0.00071 D43 -2.69935 0.00000 0.00000 0.00326 0.00326 -2.69609 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009291 0.001800 NO RMS Displacement 0.002226 0.001200 NO Predicted change in Energy=-9.508147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111941 2.402586 2.324370 2 1 0 -0.195345 2.330254 2.929611 3 1 0 -1.490897 3.424392 2.183509 4 6 0 -0.119169 -0.243354 2.221315 5 1 0 0.262835 -1.250015 2.001569 6 1 0 0.539297 0.371649 2.853711 7 6 0 -1.964048 1.323960 2.182160 8 1 0 -3.024717 1.495637 1.938178 9 6 0 -1.473397 0.016420 2.131198 10 1 0 -2.166073 -0.792633 1.848975 11 6 0 0.553656 0.847013 0.533188 12 1 0 1.597761 0.640805 0.812203 13 1 0 0.095164 0.112491 -0.144635 14 6 0 0.067386 2.140622 0.583072 15 1 0 -0.778571 2.435337 -0.054627 16 1 0 0.725093 2.963391 0.900847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100771 0.000000 3 H 1.098880 1.852636 0.000000 4 C 2.827935 2.670383 3.916048 0.000000 5 H 3.916083 3.726865 4.995874 1.098900 0.000000 6 H 2.670486 2.093226 3.726942 1.100786 1.852666 7 C 1.381935 2.167861 2.153065 2.421071 3.408367 8 H 2.151839 3.112052 2.476466 3.398009 4.283762 9 C 2.421106 2.761288 3.408419 1.381860 2.152943 10 H 3.398031 3.847592 4.283815 2.151781 2.476303 11 C 2.898681 2.916136 3.680576 2.119284 2.576480 12 H 3.568334 3.248521 4.378202 2.390645 2.602272 13 H 3.577377 3.801823 4.347934 2.402141 2.547691 14 C 2.119329 2.368804 2.576375 2.898617 3.680591 15 H 2.402465 3.042511 2.548508 3.576326 4.346756 16 H 2.390735 2.316021 2.601606 3.569262 4.379277 6 7 8 9 10 6 H 0.000000 7 C 2.761270 0.000000 8 H 3.847563 1.101825 0.000000 9 C 2.167752 1.397497 2.152193 0.000000 10 H 3.111924 2.152160 2.445691 1.101824 0.000000 11 C 2.368756 3.047199 3.898649 2.711543 3.437537 12 H 2.315285 3.876850 4.833825 3.400238 4.158856 13 H 3.042120 3.334965 3.998107 2.765689 3.147527 14 C 2.916807 2.711225 3.437065 3.046792 3.898055 15 H 3.801843 2.764730 3.146344 3.333433 3.996079 16 H 3.250435 3.400144 4.158297 3.877082 4.833788 11 12 13 14 15 11 C 0.000000 12 H 1.100239 0.000000 13 H 1.099628 1.858077 0.000000 14 C 1.382885 2.154994 2.154911 0.000000 15 H 2.154792 3.101402 2.483370 1.099619 0.000000 16 H 2.154906 2.482703 3.101205 1.100231 1.858165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384464 1.413737 0.512638 2 1 0 -0.089775 1.046353 1.507567 3 1 0 -0.273374 2.497763 0.370922 4 6 0 -0.383007 -1.414198 0.512252 5 1 0 -0.270971 -2.498111 0.370260 6 1 0 -0.089104 -1.046873 1.507452 7 6 0 -1.255500 0.698145 -0.286718 8 1 0 -1.843800 1.222041 -1.057077 9 6 0 -1.254719 -0.699352 -0.286906 10 1 0 -1.842439 -1.223649 -1.057433 11 6 0 1.456583 -0.690670 -0.251802 12 1 0 2.001196 -1.239808 0.530739 13 1 0 1.302207 -1.241616 -1.190848 14 6 0 1.455503 0.692214 -0.252528 15 1 0 1.299583 1.241752 -1.192133 16 1 0 2.000103 1.242894 0.528927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770083 3.8579620 2.4543596 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 142.2008763809 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) = 0.111654758585 A.U. after 11 cycles Convg = 0.6457D-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 -0.000082276 -0.000045075 -0.000049792 2 1 -0.000017276 0.000018717 0.000001410 3 1 0.000003364 0.000002556 0.000016685 4 6 -0.000014470 -0.000059680 0.000002371 5 1 0.000015666 0.000013462 0.000008825 6 1 0.000004563 -0.000026674 -0.000011917 7 6 0.000066625 0.000060069 0.000032664 8 1 0.000005790 0.000000665 -0.000005520 9 6 -0.000002719 0.000023748 0.000018707 10 1 0.000001147 0.000000275 -0.000009979 11 6 0.000022018 -0.000024839 0.000019019 12 1 0.000004021 0.000017404 -0.000018654 13 1 -0.000026989 0.000017468 0.000001433 14 6 0.000033112 0.000010228 -0.000005182 15 1 -0.000005050 -0.000010568 -0.000006317 16 1 -0.000007524 0.000002246 0.000006247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082276 RMS 0.000025923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076399 RMS 0.000015854 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 15 16 19 20 22 23 24 25 27 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10107 0.00151 0.00938 0.01112 0.01543 Eigenvalues --- 0.01818 0.01991 0.02508 0.02772 0.03279 Eigenvalues --- 0.03573 0.03873 0.04425 0.04683 0.04830 Eigenvalues --- 0.04994 0.05478 0.06076 0.06661 0.07100 Eigenvalues --- 0.07978 0.08740 0.09399 0.09768 0.10071 Eigenvalues --- 0.10874 0.17029 0.23431 0.38436 0.38504 Eigenvalues --- 0.39172 0.39758 0.39982 0.40587 0.41383 Eigenvalues --- 0.42113 0.44363 0.44774 0.50127 0.57216 Eigenvalues --- 0.63402 0.78444 Eigenvectors required to have negative eigenvalues: R8 R4 D39 D43 D18 1 0.58875 0.57777 0.17889 -0.16799 -0.16060 D2 R3 R10 D19 D1 1 0.14711 -0.14668 0.14446 -0.14084 0.12782 RFO step: Lambda0=4.801055817D-09 Lambda=-1.14630921D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034598 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08016 -0.00001 0.00000 0.00001 0.00001 2.08016 R2 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R3 2.61148 -0.00008 0.00000 -0.00015 -0.00015 2.61133 R4 4.00495 0.00001 0.00000 -0.00003 -0.00003 4.00492 R5 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R6 2.08018 -0.00002 0.00000 -0.00002 -0.00002 2.08016 R7 2.61134 0.00001 0.00000 0.00002 0.00002 2.61136 R8 4.00487 0.00002 0.00000 -0.00016 -0.00016 4.00471 R9 2.08215 0.00000 0.00000 0.00001 0.00001 2.08215 R10 2.64089 0.00003 0.00000 -0.00003 -0.00003 2.64086 R11 2.08215 0.00000 0.00000 0.00001 0.00001 2.08215 R12 2.07915 0.00000 0.00000 -0.00001 -0.00001 2.07914 R13 2.07800 0.00000 0.00000 0.00001 0.00001 2.07800 R14 2.61327 0.00001 0.00000 0.00004 0.00004 2.61331 R15 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R16 2.07914 0.00000 0.00000 -0.00001 -0.00001 2.07913 A1 2.00285 -0.00001 0.00000 -0.00008 -0.00008 2.00277 A2 2.11616 0.00000 0.00000 -0.00002 -0.00002 2.11614 A3 1.55107 0.00001 0.00000 -0.00004 -0.00004 1.55104 A4 2.09433 0.00001 0.00000 0.00000 0.00000 2.09433 A5 1.77370 0.00002 0.00000 0.00020 0.00020 1.77390 A6 1.73360 -0.00002 0.00000 0.00010 0.00010 1.73370 A7 2.00285 -0.00002 0.00000 -0.00013 -0.00013 2.00272 A8 2.09421 0.00002 0.00000 0.00011 0.00011 2.09432 A9 1.77385 0.00001 0.00000 0.00005 0.00005 1.77391 A10 2.11607 0.00000 0.00000 0.00004 0.00004 2.11611 A11 1.55106 0.00001 0.00000 0.00002 0.00002 1.55108 A12 1.73398 -0.00004 0.00000 -0.00013 -0.00013 1.73385 A13 2.08834 -0.00002 0.00000 -0.00005 -0.00005 2.08829 A14 2.11477 0.00004 0.00000 0.00012 0.00012 2.11489 A15 2.06654 -0.00002 0.00000 -0.00008 -0.00008 2.06646 A16 2.11482 0.00002 0.00000 0.00006 0.00006 2.11488 A17 2.08835 -0.00001 0.00000 -0.00006 -0.00006 2.08829 A18 2.06649 -0.00001 0.00000 -0.00003 -0.00003 2.06646 A19 1.57365 0.00000 0.00000 0.00017 0.00017 1.57381 A20 1.58576 0.00000 0.00000 0.00013 0.00013 1.58589 A21 1.91868 0.00002 0.00000 -0.00001 -0.00001 1.91868 A22 2.01175 0.00001 0.00000 0.00015 0.00015 2.01190 A23 2.09424 0.00001 0.00000 -0.00008 -0.00008 2.09416 A24 2.09494 -0.00003 0.00000 -0.00017 -0.00017 2.09477 A25 1.91871 0.00001 0.00000 0.00009 0.00009 1.91880 A26 1.58606 -0.00001 0.00000 -0.00023 -0.00023 1.58583 A27 1.57370 0.00000 0.00000 0.00011 0.00011 1.57381 A28 2.09476 -0.00002 0.00000 -0.00004 -0.00004 2.09471 A29 2.09411 0.00002 0.00000 0.00003 0.00003 2.09414 A30 2.01193 0.00000 0.00000 0.00002 0.00002 2.01195 D1 2.71677 0.00000 0.00000 -0.00021 -0.00021 2.71657 D2 -0.60366 -0.00001 0.00000 -0.00025 -0.00025 -0.60391 D3 -0.01149 0.00001 0.00000 0.00010 0.00010 -0.01139 D4 2.95126 0.00000 0.00000 0.00006 0.00006 2.95132 D5 -1.91925 0.00000 0.00000 -0.00020 -0.00020 -1.91945 D6 1.04350 -0.00001 0.00000 -0.00024 -0.00024 1.04326 D7 1.21465 0.00002 0.00000 0.00072 0.00072 1.21538 D8 -2.92992 0.00000 0.00000 0.00060 0.00060 -2.92932 D9 -0.91789 0.00000 0.00000 0.00062 0.00062 -0.91727 D10 -3.06039 0.00001 0.00000 0.00065 0.00065 -3.05975 D11 -0.92178 -0.00001 0.00000 0.00053 0.00053 -0.92125 D12 1.09025 -0.00001 0.00000 0.00054 0.00054 1.09080 D13 -0.90598 0.00002 0.00000 0.00074 0.00074 -0.90523 D14 1.23264 0.00000 0.00000 0.00062 0.00062 1.23326 D15 -3.03851 0.00000 0.00000 0.00064 0.00064 -3.03787 D16 -2.95148 0.00001 0.00000 -0.00007 -0.00007 -2.95156 D17 0.01132 0.00000 0.00000 -0.00029 -0.00029 0.01103 D18 0.60402 0.00000 0.00000 -0.00010 -0.00010 0.60393 D19 -2.71636 -0.00001 0.00000 -0.00031 -0.00031 -2.71667 D20 -1.04333 0.00001 0.00000 -0.00005 -0.00005 -1.04339 D21 1.91947 0.00000 0.00000 -0.00027 -0.00027 1.91920 D22 -1.09177 0.00000 0.00000 0.00058 0.00058 -1.09119 D23 0.92008 0.00002 0.00000 0.00073 0.00073 0.92081 D24 3.05876 -0.00001 0.00000 0.00060 0.00060 3.05936 D25 0.91637 -0.00001 0.00000 0.00046 0.00046 0.91683 D26 2.92823 0.00000 0.00000 0.00061 0.00061 2.92884 D27 -1.21628 -0.00003 0.00000 0.00047 0.00047 -1.21580 D28 3.03694 -0.00002 0.00000 0.00049 0.00049 3.03743 D29 -1.23439 0.00000 0.00000 0.00064 0.00064 -1.23375 D30 0.90429 -0.00003 0.00000 0.00051 0.00051 0.90479 D31 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D32 -2.96492 0.00001 0.00000 0.00023 0.00023 -2.96469 D33 2.96500 -0.00001 0.00000 -0.00003 -0.00003 2.96496 D34 0.00001 0.00000 0.00000 0.00019 0.00019 0.00020 D35 0.00101 -0.00001 0.00000 -0.00074 -0.00074 0.00028 D36 -1.80012 0.00000 0.00000 -0.00049 -0.00049 -1.80061 D37 1.78626 0.00000 0.00000 -0.00052 -0.00052 1.78574 D38 -1.78422 -0.00003 0.00000 -0.00090 -0.00090 -1.78512 D39 2.69783 -0.00001 0.00000 -0.00066 -0.00066 2.69718 D40 0.00103 -0.00001 0.00000 -0.00069 -0.00069 0.00034 D41 1.80185 -0.00001 0.00000 -0.00067 -0.00067 1.80118 D42 0.00071 0.00000 0.00000 -0.00042 -0.00042 0.00030 D43 -2.69609 0.00000 0.00000 -0.00045 -0.00045 -2.69654 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001440 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-5.491306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3819 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1193 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0989 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3819 -DE/DX = 0.0 ! ! R8 R(4,11) 2.1193 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! 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) 114.755 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.2472 -DE/DX = 0.0 ! ! A3 A(2,1,14) 88.8699 -DE/DX = 0.0 ! ! A4 A(3,1,7) 119.9962 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.6257 -DE/DX = 0.0 ! ! A6 A(7,1,14) 99.3282 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.755 -DE/DX = 0.0 ! ! A8 A(5,4,9) 119.9895 -DE/DX = 0.0 ! ! A9 A(5,4,11) 101.6343 -DE/DX = 0.0 ! ! A10 A(6,4,9) 121.2419 -DE/DX = 0.0 ! ! A11 A(6,4,11) 88.869 -DE/DX = 0.0 ! ! A12 A(9,4,11) 99.3499 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.653 -DE/DX = 0.0 ! ! A14 A(1,7,9) 121.1677 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.404 -DE/DX = 0.0 ! ! A16 A(4,9,7) 121.1702 -DE/DX = 0.0 ! ! A17 A(4,9,10) 119.6539 -DE/DX = 0.0 ! ! A18 A(7,9,10) 118.4011 -DE/DX = 0.0 ! ! A19 A(4,11,12) 90.1633 -DE/DX = 0.0 ! ! A20 A(4,11,13) 90.8573 -DE/DX = 0.0 ! ! A21 A(4,11,14) 109.9325 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.265 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9913 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0312 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.934 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.8743 -DE/DX = 0.0 ! ! A27 A(1,14,16) 90.1665 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0207 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9837 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2749 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 155.6597 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) -34.587 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -0.6586 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 169.0948 -DE/DX = 0.0 ! ! D5 D(14,1,7,8) -109.9651 -DE/DX = 0.0 ! ! D6 D(14,1,7,9) 59.7882 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 69.5944 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -167.872 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -52.591 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -175.3477 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -52.814 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.467 -DE/DX = 0.0 ! ! D13 D(7,1,14,11) -51.9087 -DE/DX = 0.0 ! ! D14 D(7,1,14,15) 70.6249 -DE/DX = 0.0 ! ! D15 D(7,1,14,16) -174.0941 -DE/DX = 0.0 ! ! D16 D(5,4,9,7) -169.1075 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 0.6487 -DE/DX = 0.0 ! ! D18 D(6,4,9,7) 34.608 -DE/DX = 0.0 ! ! D19 D(6,4,9,10) -155.6358 -DE/DX = 0.0 ! ! D20 D(11,4,9,7) -59.7785 -DE/DX = 0.0 ! ! D21 D(11,4,9,10) 109.9777 -DE/DX = 0.0 ! ! D22 D(5,4,11,12) -62.554 -DE/DX = 0.0 ! ! D23 D(5,4,11,13) 52.7168 -DE/DX = 0.0 ! ! D24 D(5,4,11,14) 175.2541 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) 52.5044 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) 167.7752 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) -69.6875 -DE/DX = 0.0 ! ! D28 D(9,4,11,12) 174.0037 -DE/DX = 0.0 ! ! D29 D(9,4,11,13) -70.7255 -DE/DX = 0.0 ! ! D30 D(9,4,11,14) 51.8118 -DE/DX = 0.0 ! ! D31 D(1,7,9,4) 0.0039 -DE/DX = 0.0 ! ! D32 D(1,7,9,10) -169.8772 -DE/DX = 0.0 ! ! D33 D(8,7,9,4) 169.8817 -DE/DX = 0.0 ! ! D34 D(8,7,9,10) 0.0007 -DE/DX = 0.0 ! ! D35 D(4,11,14,1) 0.058 -DE/DX = 0.0 ! ! D36 D(4,11,14,15) -103.1394 -DE/DX = 0.0 ! ! D37 D(4,11,14,16) 102.3454 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.2282 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5744 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0592 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 103.2382 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0409 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.4744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111941 2.402586 2.324370 2 1 0 -0.195345 2.330254 2.929611 3 1 0 -1.490897 3.424392 2.183509 4 6 0 -0.119169 -0.243354 2.221315 5 1 0 0.262835 -1.250015 2.001569 6 1 0 0.539297 0.371649 2.853711 7 6 0 -1.964048 1.323960 2.182160 8 1 0 -3.024717 1.495637 1.938178 9 6 0 -1.473397 0.016420 2.131198 10 1 0 -2.166073 -0.792633 1.848975 11 6 0 0.553656 0.847013 0.533188 12 1 0 1.597761 0.640805 0.812203 13 1 0 0.095164 0.112491 -0.144635 14 6 0 0.067386 2.140622 0.583072 15 1 0 -0.778571 2.435337 -0.054627 16 1 0 0.725093 2.963391 0.900847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100771 0.000000 3 H 1.098880 1.852636 0.000000 4 C 2.827935 2.670383 3.916048 0.000000 5 H 3.916083 3.726865 4.995874 1.098900 0.000000 6 H 2.670486 2.093226 3.726942 1.100786 1.852666 7 C 1.381935 2.167861 2.153065 2.421071 3.408367 8 H 2.151839 3.112052 2.476466 3.398009 4.283762 9 C 2.421106 2.761288 3.408419 1.381860 2.152943 10 H 3.398031 3.847592 4.283815 2.151781 2.476303 11 C 2.898681 2.916136 3.680576 2.119284 2.576480 12 H 3.568334 3.248521 4.378202 2.390645 2.602272 13 H 3.577377 3.801823 4.347934 2.402141 2.547691 14 C 2.119329 2.368804 2.576375 2.898617 3.680591 15 H 2.402465 3.042511 2.548508 3.576326 4.346756 16 H 2.390735 2.316021 2.601606 3.569262 4.379277 6 7 8 9 10 6 H 0.000000 7 C 2.761270 0.000000 8 H 3.847563 1.101825 0.000000 9 C 2.167752 1.397497 2.152193 0.000000 10 H 3.111924 2.152160 2.445691 1.101824 0.000000 11 C 2.368756 3.047199 3.898649 2.711543 3.437537 12 H 2.315285 3.876850 4.833825 3.400238 4.158856 13 H 3.042120 3.334965 3.998107 2.765689 3.147527 14 C 2.916807 2.711225 3.437065 3.046792 3.898055 15 H 3.801843 2.764730 3.146344 3.333433 3.996079 16 H 3.250435 3.400144 4.158297 3.877082 4.833788 11 12 13 14 15 11 C 0.000000 12 H 1.100239 0.000000 13 H 1.099628 1.858077 0.000000 14 C 1.382885 2.154994 2.154911 0.000000 15 H 2.154792 3.101402 2.483370 1.099619 0.000000 16 H 2.154906 2.482703 3.101205 1.100231 1.858165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384464 1.413737 0.512638 2 1 0 -0.089775 1.046353 1.507567 3 1 0 -0.273374 2.497763 0.370922 4 6 0 -0.383007 -1.414198 0.512252 5 1 0 -0.270971 -2.498111 0.370260 6 1 0 -0.089104 -1.046873 1.507452 7 6 0 -1.255500 0.698145 -0.286718 8 1 0 -1.843800 1.222041 -1.057077 9 6 0 -1.254719 -0.699352 -0.286906 10 1 0 -1.842439 -1.223649 -1.057433 11 6 0 1.456583 -0.690670 -0.251802 12 1 0 2.001196 -1.239808 0.530739 13 1 0 1.302207 -1.241616 -1.190848 14 6 0 1.455503 0.692214 -0.252528 15 1 0 1.299583 1.241752 -1.192133 16 1 0 2.000103 1.242894 0.528927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770083 3.8579620 2.4543596 ********************************************************************** 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 -- -1.36477 -1.17080 -1.10546 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58399 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49728 -0.46891 -0.45568 -0.43862 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16977 0.18788 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169160 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890047 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169188 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897621 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890053 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878509 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878516 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895415 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.891976 0.000000 0.000000 0.000000 14 C 0.000000 4.212127 0.000000 0.000000 15 H 0.000000 0.000000 0.891988 0.000000 16 H 0.000000 0.000000 0.000000 0.895380 Mulliken atomic charges: 1 1 C -0.169160 2 H 0.109953 3 H 0.102391 4 C -0.169188 5 H 0.102379 6 H 0.109947 7 C -0.165132 8 H 0.121491 9 C -0.165146 10 H 0.121484 11 C -0.212134 12 H 0.104585 13 H 0.108024 14 C -0.212127 15 H 0.108012 16 H 0.104620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043184 4 C 0.043138 7 C -0.043640 9 C -0.043661 11 C 0.000475 14 C 0.000505 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5457 Y= 0.0005 Z= 0.1270 Tot= 0.5602 N-N= 1.422008763809D+02 E-N=-2.403695342929D+02 KE=-2.140084558319D+01 1|1|UNPC-CHWS-264|FTS|RAM1|ZDO|C6H10|HL3010|06-Dec-2012|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C, -1.111940683,2.4025858978,2.3243697718|H,-0.1953448444,2.3302543398,2. 9296109888|H,-1.4908971439,3.4243919016,2.1835088824|C,-0.1191685893,- 0.243354142,2.2213146261|H,0.2628347395,-1.2500154272,2.0015689585|H,0 .5392967848,0.3716486865,2.8537106295|C,-1.9640479571,1.3239598152,2.1 821602124|H,-3.0247165623,1.4956369251,1.938178455|C,-1.473397026,0.01 64195047,2.1311984248|H,-2.1660726573,-0.7926329654,1.8489750371|C,0.5 536560648,0.8470128799,0.5331879659|H,1.5977610885,0.6408047097,0.8122 02538|H,0.0951644309,0.1124911671,-0.1446352918|C,0.0673861748,2.14062 17222,0.583072329|H,-0.7785707642,2.4353365405,-0.054627467|H,0.725092 7643,2.9633913145,0.9008467697||Version=EM64W-G09RevC.01|State=1-A|HF= 0.1116548|RMSD=6.457e-009|RMSF=2.592e-005|Dipole=0.1876652,0.0739658,- 0.0888437|PG=C01 [X(C6H10)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 17:04:06 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\yr 3\computational lab\Module_3\Diels Alder\transition state\TS_guess_AM1_1st_opt_freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.111940683,2.4025858978,2.3243697718 H,0,-0.1953448444,2.3302543398,2.9296109888 H,0,-1.4908971439,3.4243919016,2.1835088824 C,0,-0.1191685893,-0.243354142,2.2213146261 H,0,0.2628347395,-1.2500154272,2.0015689585 H,0,0.5392967848,0.3716486865,2.8537106295 C,0,-1.9640479571,1.3239598152,2.1821602124 H,0,-3.0247165623,1.4956369251,1.938178455 C,0,-1.473397026,0.0164195047,2.1311984248 H,0,-2.1660726573,-0.7926329654,1.8489750371 C,0,0.5536560648,0.8470128799,0.5331879659 H,0,1.5977610885,0.6408047097,0.812202538 H,0,0.0951644309,0.1124911671,-0.1446352918 C,0,0.0673861748,2.1406217222,0.583072329 H,0,-0.7785707642,2.4353365405,-0.054627467 H,0,0.7250927643,2.9633913145,0.9008467697 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 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) 114.755 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.2472 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 88.8699 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 119.9962 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.6257 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 99.3282 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 114.755 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 119.9895 calculate D2E/DX2 analytically ! ! A9 A(5,4,11) 101.6343 calculate D2E/DX2 analytically ! ! A10 A(6,4,9) 121.2419 calculate D2E/DX2 analytically ! ! A11 A(6,4,11) 88.869 calculate D2E/DX2 analytically ! ! A12 A(9,4,11) 99.3499 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 119.653 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 121.1677 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.404 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 121.1702 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 119.6539 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 118.4011 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 90.1633 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 90.8573 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 109.9325 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.265 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9913 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0312 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.934 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.8743 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 90.1665 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0207 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9837 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2749 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 155.6597 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) -34.587 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -0.6586 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 169.0948 calculate D2E/DX2 analytically ! ! D5 D(14,1,7,8) -109.9651 calculate D2E/DX2 analytically ! ! D6 D(14,1,7,9) 59.7882 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 69.5944 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -167.872 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -52.591 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -175.3477 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -52.814 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 62.467 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,11) -51.9087 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,15) 70.6249 calculate D2E/DX2 analytically ! ! D15 D(7,1,14,16) -174.0941 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,7) -169.1075 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 0.6487 calculate D2E/DX2 analytically ! ! D18 D(6,4,9,7) 34.608 calculate D2E/DX2 analytically ! ! D19 D(6,4,9,10) -155.6358 calculate D2E/DX2 analytically ! ! D20 D(11,4,9,7) -59.7785 calculate D2E/DX2 analytically ! ! D21 D(11,4,9,10) 109.9777 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,12) -62.554 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,13) 52.7168 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,14) 175.2541 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,12) 52.5044 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,13) 167.7752 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,14) -69.6875 calculate D2E/DX2 analytically ! ! D28 D(9,4,11,12) 174.0037 calculate D2E/DX2 analytically ! ! D29 D(9,4,11,13) -70.7255 calculate D2E/DX2 analytically ! ! D30 D(9,4,11,14) 51.8118 calculate D2E/DX2 analytically ! ! D31 D(1,7,9,4) 0.0039 calculate D2E/DX2 analytically ! ! D32 D(1,7,9,10) -169.8772 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,4) 169.8817 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,10) 0.0007 calculate D2E/DX2 analytically ! ! D35 D(4,11,14,1) 0.058 calculate D2E/DX2 analytically ! ! D36 D(4,11,14,15) -103.1394 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,16) 102.3454 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.2282 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.5744 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0592 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 103.2382 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0409 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.4744 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111941 2.402586 2.324370 2 1 0 -0.195345 2.330254 2.929611 3 1 0 -1.490897 3.424392 2.183509 4 6 0 -0.119169 -0.243354 2.221315 5 1 0 0.262835 -1.250015 2.001569 6 1 0 0.539297 0.371649 2.853711 7 6 0 -1.964048 1.323960 2.182160 8 1 0 -3.024717 1.495637 1.938178 9 6 0 -1.473397 0.016420 2.131198 10 1 0 -2.166073 -0.792633 1.848975 11 6 0 0.553656 0.847013 0.533188 12 1 0 1.597761 0.640805 0.812203 13 1 0 0.095164 0.112491 -0.144635 14 6 0 0.067386 2.140622 0.583072 15 1 0 -0.778571 2.435337 -0.054627 16 1 0 0.725093 2.963391 0.900847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100771 0.000000 3 H 1.098880 1.852636 0.000000 4 C 2.827935 2.670383 3.916048 0.000000 5 H 3.916083 3.726865 4.995874 1.098900 0.000000 6 H 2.670486 2.093226 3.726942 1.100786 1.852666 7 C 1.381935 2.167861 2.153065 2.421071 3.408367 8 H 2.151839 3.112052 2.476466 3.398009 4.283762 9 C 2.421106 2.761288 3.408419 1.381860 2.152943 10 H 3.398031 3.847592 4.283815 2.151781 2.476303 11 C 2.898681 2.916136 3.680576 2.119284 2.576480 12 H 3.568334 3.248521 4.378202 2.390645 2.602272 13 H 3.577377 3.801823 4.347934 2.402141 2.547691 14 C 2.119329 2.368804 2.576375 2.898617 3.680591 15 H 2.402465 3.042511 2.548508 3.576326 4.346756 16 H 2.390735 2.316021 2.601606 3.569262 4.379277 6 7 8 9 10 6 H 0.000000 7 C 2.761270 0.000000 8 H 3.847563 1.101825 0.000000 9 C 2.167752 1.397497 2.152193 0.000000 10 H 3.111924 2.152160 2.445691 1.101824 0.000000 11 C 2.368756 3.047199 3.898649 2.711543 3.437537 12 H 2.315285 3.876850 4.833825 3.400238 4.158856 13 H 3.042120 3.334965 3.998107 2.765689 3.147527 14 C 2.916807 2.711225 3.437065 3.046792 3.898055 15 H 3.801843 2.764730 3.146344 3.333433 3.996079 16 H 3.250435 3.400144 4.158297 3.877082 4.833788 11 12 13 14 15 11 C 0.000000 12 H 1.100239 0.000000 13 H 1.099628 1.858077 0.000000 14 C 1.382885 2.154994 2.154911 0.000000 15 H 2.154792 3.101402 2.483370 1.099619 0.000000 16 H 2.154906 2.482703 3.101205 1.100231 1.858165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384464 1.413737 0.512638 2 1 0 -0.089775 1.046353 1.507567 3 1 0 -0.273374 2.497763 0.370922 4 6 0 -0.383007 -1.414198 0.512252 5 1 0 -0.270971 -2.498111 0.370260 6 1 0 -0.089104 -1.046873 1.507452 7 6 0 -1.255500 0.698145 -0.286718 8 1 0 -1.843800 1.222041 -1.057077 9 6 0 -1.254719 -0.699352 -0.286906 10 1 0 -1.842439 -1.223649 -1.057433 11 6 0 1.456583 -0.690670 -0.251802 12 1 0 2.001196 -1.239808 0.530739 13 1 0 1.302207 -1.241616 -1.190848 14 6 0 1.455503 0.692214 -0.252528 15 1 0 1.299583 1.241752 -1.192133 16 1 0 2.000103 1.242894 0.528927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770083 3.8579620 2.4543596 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 142.2008763809 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: H:\yr 3\computational lab\Module_3\Diels Alder\transition state\TS_guess_AM1_1st_opt_freq.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) = 0.111654758585 A.U. after 2 cycles Convg = 0.1011D-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=9.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.30D-08 Max=2.41D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.21D-09 Max=3.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 -- -1.36477 -1.17080 -1.10546 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58399 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49728 -0.46891 -0.45568 -0.43862 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16977 0.18788 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169160 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890047 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169188 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897621 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890053 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878509 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878516 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895415 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.891976 0.000000 0.000000 0.000000 14 C 0.000000 4.212127 0.000000 0.000000 15 H 0.000000 0.000000 0.891988 0.000000 16 H 0.000000 0.000000 0.000000 0.895380 Mulliken atomic charges: 1 1 C -0.169160 2 H 0.109953 3 H 0.102391 4 C -0.169188 5 H 0.102379 6 H 0.109947 7 C -0.165132 8 H 0.121491 9 C -0.165146 10 H 0.121484 11 C -0.212134 12 H 0.104585 13 H 0.108024 14 C -0.212127 15 H 0.108012 16 H 0.104620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043184 4 C 0.043138 7 C -0.043640 9 C -0.043661 11 C 0.000475 14 C 0.000505 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032875 2 H 0.044916 3 H 0.067353 4 C -0.032859 5 H 0.067327 6 H 0.044903 7 C -0.168966 8 H 0.101574 9 C -0.168937 10 H 0.101561 11 C -0.129110 12 H 0.064572 13 H 0.052496 14 C -0.129051 15 H 0.052432 16 H 0.064627 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079393 2 H 0.000000 3 H 0.000000 4 C 0.079371 5 H 0.000000 6 H 0.000000 7 C -0.067392 8 H 0.000000 9 C -0.067375 10 H 0.000000 11 C -0.012042 12 H 0.000000 13 H 0.000000 14 C -0.011992 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= 0.5457 Y= 0.0005 Z= 0.1270 Tot= 0.5602 N-N= 1.422008763809D+02 E-N=-2.403695342923D+02 KE=-2.140084558304D+01 Exact polarizability: 66.759 -0.007 74.356 8.394 0.007 41.029 Approx polarizability: 55.343 -0.008 63.264 7.303 0.005 28.367 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 --- -956.0057 -3.1484 -0.0362 -0.0033 0.0091 3.1116 Low frequencies --- 3.8713 147.2666 246.6942 ****** 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 -- -956.0057 147.2666 246.6942 Red. masses -- 6.2282 1.9526 4.8564 Frc consts -- 3.3538 0.0250 0.1741 IR Inten -- 5.6245 0.2696 0.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 2 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 3 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 5 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 6 1 -0.27 -0.08 0.16 -0.10 -0.12 -0.02 -0.07 -0.14 0.02 7 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 8 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 9 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 10 1 -0.12 -0.05 0.13 0.02 0.09 -0.11 -0.22 -0.03 0.09 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 -- 272.4707 390.1505 422.1372 Red. masses -- 2.8241 2.8271 2.0649 Frc consts -- 0.1235 0.2535 0.2168 IR Inten -- 0.4648 0.0434 2.4983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 2 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 3 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 4 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 5 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 6 1 -0.12 0.12 0.14 0.02 -0.47 0.02 -0.28 0.02 0.12 7 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 8 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 9 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 10 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.01 -0.35 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 -- 506.0523 629.7695 685.3913 Red. masses -- 3.5560 2.0825 1.0990 Frc consts -- 0.5365 0.4866 0.3042 IR Inten -- 0.8461 0.5518 1.2936 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 2 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 3 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 4 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 5 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 6 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 7 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 8 1 -0.25 0.06 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 9 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 10 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 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 -- 729.5887 816.7896 876.2326 Red. masses -- 1.1436 1.2523 1.0229 Frc consts -- 0.3586 0.4923 0.4627 IR Inten -- 20.3018 0.3654 0.3633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 3 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 4 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 5 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 6 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.03 -0.01 -0.01 7 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 8 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 9 6 -0.05 0.00 0.04 -0.07 -0.02 0.03 -0.01 0.00 0.00 10 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 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 -0.04 -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 0.01 0.03 -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 -- 916.3083 923.2603 938.4619 Red. masses -- 1.2146 1.1524 1.0717 Frc consts -- 0.6009 0.5788 0.5561 IR Inten -- 2.1909 29.2943 0.9500 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.02 -0.01 -0.03 0.00 0.00 0.01 2 1 0.34 -0.20 -0.20 0.25 -0.01 -0.09 -0.06 0.00 0.03 3 1 0.32 -0.05 -0.02 -0.37 0.05 0.13 -0.01 0.01 0.03 4 6 0.03 0.01 -0.04 0.02 0.01 -0.03 0.00 0.00 -0.01 5 1 0.32 0.05 -0.02 -0.37 -0.05 0.13 0.01 0.01 -0.03 6 1 0.34 0.20 -0.20 0.25 0.01 -0.09 0.05 0.00 -0.02 7 6 0.01 0.03 0.02 -0.05 -0.01 0.05 0.01 0.00 0.01 8 1 0.08 -0.02 -0.06 0.38 -0.05 -0.32 0.01 0.02 0.03 9 6 0.01 -0.03 0.02 -0.05 0.01 0.05 -0.01 0.00 -0.01 10 1 0.07 0.02 -0.06 0.38 0.05 -0.32 -0.01 0.02 -0.03 11 6 -0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 0.05 12 1 -0.28 -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 -0.29 0.05 0.13 0.08 0.01 -0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3452 992.6480 1046.4023 Red. masses -- 1.4585 1.2840 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6342 2.4674 1.3702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 2 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 3 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 4 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 5 1 -0.15 -0.02 0.06 0.27 -0.11 0.42 0.27 0.06 -0.16 6 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 7 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 8 1 -0.49 0.04 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 9 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 10 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 0.01 0.02 0.00 0.12 0.03 -0.05 -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 -0.05 0.32 -0.06 -0.17 19 20 21 A A A Frequencies -- 1088.5567 1100.6307 1101.1155 Red. masses -- 1.5742 1.2074 1.3599 Frc consts -- 1.0991 0.8617 0.9714 IR Inten -- 0.1022 35.1787 0.1515 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 2 1 -0.37 -0.22 -0.02 0.35 -0.06 -0.11 0.22 -0.18 -0.14 3 1 0.21 0.11 0.36 0.28 -0.04 -0.12 0.37 0.00 0.02 4 6 -0.04 0.09 0.05 -0.06 -0.01 0.04 0.06 0.06 -0.03 5 1 -0.21 0.11 -0.36 0.24 0.04 -0.12 -0.40 0.00 -0.01 6 1 0.37 -0.22 0.02 0.32 0.04 -0.10 -0.26 -0.19 0.15 7 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 8 1 0.01 -0.21 -0.02 -0.01 0.04 0.00 0.00 -0.14 -0.04 9 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.03 -0.02 -0.04 -0.02 10 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 11 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.03 12 1 0.12 0.04 -0.06 0.30 0.09 -0.15 -0.29 -0.10 0.14 13 1 0.20 0.01 -0.04 0.33 0.10 -0.11 -0.32 -0.05 0.08 14 6 0.04 -0.01 -0.01 -0.05 0.01 0.02 -0.08 0.01 0.02 15 1 -0.20 0.01 0.04 0.37 -0.11 -0.11 0.28 -0.03 -0.07 16 1 -0.12 0.04 0.06 0.32 -0.10 -0.16 0.26 -0.09 -0.12 22 23 24 A A A Frequencies -- 1170.6122 1208.2685 1267.9699 Red. masses -- 1.4781 1.1962 1.1694 Frc consts -- 1.1934 1.0290 1.1078 IR Inten -- 0.0815 0.2408 0.4092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 3 1 -0.02 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 4 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 5 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 6 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 7 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 8 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 9 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 10 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 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 -- 1353.7498 1370.9947 1393.0836 Red. masses -- 1.1957 1.2506 1.1026 Frc consts -- 1.2911 1.3850 1.2607 IR Inten -- 0.0214 0.4087 0.7236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 2 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.40 -0.10 3 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.22 -0.03 -0.40 4 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 5 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.22 -0.03 0.40 6 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.40 0.10 7 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 8 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 -0.03 -0.13 -0.03 9 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.03 0.03 -0.03 10 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.13 0.03 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 -0.16 -0.11 13 1 -0.07 0.39 -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 -0.25 0.17 0.02 -0.16 0.11 28 29 30 A A A Frequencies -- 1395.6390 1484.1982 1540.6560 Red. masses -- 1.1157 1.8371 3.7974 Frc consts -- 1.2804 2.3844 5.3106 IR Inten -- 0.3010 0.9737 3.6774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 2 1 0.08 0.17 0.04 0.03 0.42 0.07 -0.19 0.02 0.08 3 1 0.10 0.01 0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 4 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 5 1 -0.10 0.01 -0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 6 1 -0.08 0.17 -0.04 0.03 -0.42 0.07 -0.19 -0.02 0.08 7 6 -0.01 -0.01 -0.02 0.06 -0.07 0.05 0.01 0.20 0.01 8 1 0.02 0.06 0.02 0.09 0.07 0.12 -0.12 -0.05 -0.06 9 6 0.01 -0.01 0.02 0.06 0.07 0.05 0.01 -0.20 0.01 10 1 -0.02 0.06 -0.02 0.09 -0.07 0.12 -0.12 0.05 -0.06 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 -- 1689.5933 1720.2976 3144.6138 Red. masses -- 6.6514 8.8653 1.0978 Frc consts -- 11.1874 15.4578 6.3961 IR Inten -- 3.8921 0.0621 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 2 1 -0.07 0.21 -0.09 -0.12 0.17 0.01 0.05 -0.06 0.16 3 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 4 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 5 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 6 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 7 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 8 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 9 6 -0.23 0.20 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 10 1 0.05 -0.36 -0.01 -0.07 0.01 0.01 0.05 0.04 0.06 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 0.35 13 1 -0.01 -0.01 0.01 -0.03 0.03 -0.19 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 -0.37 16 1 0.05 -0.03 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1469 3150.6417 3174.1273 Red. masses -- 1.0938 1.0915 1.1085 Frc consts -- 6.3910 6.3837 6.5799 IR Inten -- 3.0309 0.7746 7.7358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.15 -0.18 0.51 0.14 -0.16 0.47 0.00 0.00 -0.01 3 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 4 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 5 1 -0.04 0.31 0.02 0.04 -0.27 -0.02 0.01 -0.05 -0.01 6 1 0.16 0.18 0.54 -0.13 -0.15 -0.44 0.00 0.00 -0.02 7 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.13 0.12 -0.17 -0.19 0.17 -0.24 0.04 -0.03 0.05 9 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.14 -0.13 -0.18 0.18 0.16 0.23 0.03 0.03 0.04 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 0.01 -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 -- 3174.6735 3183.5500 3187.2785 Red. masses -- 1.0850 1.0857 1.0508 Frc consts -- 6.4427 6.4832 6.2896 IR Inten -- 12.3862 42.2329 18.2611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 2 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 3 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 4 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 5 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 6 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.07 7 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 8 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 9 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 10 1 0.33 0.29 0.43 0.35 0.31 0.45 0.04 0.04 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 0.18 -0.29 13 1 0.00 0.01 0.02 -0.01 -0.02 -0.05 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 -0.05 0.09 -0.28 0.49 16 1 0.00 -0.01 -0.01 0.05 0.05 0.07 -0.19 -0.18 -0.28 40 41 42 A A A Frequencies -- 3195.8527 3197.7770 3198.5385 Red. masses -- 1.0519 1.0550 1.0504 Frc consts -- 6.3298 6.3560 6.3314 IR Inten -- 2.6353 4.4196 40.1973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 2 1 0.07 -0.10 0.25 -0.08 0.12 -0.28 -0.06 0.09 -0.22 3 1 0.05 0.45 -0.07 -0.06 -0.60 0.09 -0.04 -0.39 0.06 4 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 5 1 -0.05 0.48 0.07 -0.07 0.61 0.09 0.03 -0.33 -0.05 6 1 -0.08 -0.11 -0.26 -0.08 -0.13 -0.29 0.06 0.08 0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 11 6 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 12 1 0.14 -0.13 0.20 -0.05 0.05 -0.08 0.18 -0.18 0.27 13 1 -0.05 -0.16 -0.28 0.01 0.04 0.08 -0.06 -0.20 -0.35 14 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 -0.01 15 1 0.05 -0.16 0.28 0.00 -0.01 0.03 0.06 -0.20 0.35 16 1 -0.14 -0.14 -0.21 -0.03 -0.03 -0.04 -0.19 -0.19 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 -- 412.32300 467.79652 735.32060 X 0.99964 -0.00023 0.02693 Y 0.00023 1.00000 0.00001 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21006 0.18515 0.11779 Rotational constants (GHZ): 4.37701 3.85796 2.45436 1 imaginary frequencies ignored. Zero-point vibrational energy 371832.5 (Joules/Mol) 88.87009 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.88 354.94 392.02 561.34 607.36 (Kelvin) 728.10 906.10 986.12 1049.71 1175.18 1260.70 1318.36 1328.36 1350.24 1416.25 1428.20 1505.54 1566.19 1583.56 1584.26 1684.25 1738.43 1824.32 1947.74 1972.55 2004.33 2008.01 2135.43 2216.66 2430.94 2475.12 4524.39 4530.91 4533.06 4566.86 4567.64 4580.41 4585.78 4598.11 4600.88 4601.98 Zero-point correction= 0.141624 (Hartree/Particle) Thermal correction to Energy= 0.147800 Thermal correction to Enthalpy= 0.148744 Thermal correction to Gibbs Free Energy= 0.112364 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260399 Sum of electronic and thermal Free Energies= 0.224019 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.883 76.567 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.922 10.985 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.580 Vibration 4 0.758 1.491 1.000 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207083D-51 -51.683855 -119.006474 Total V=0 0.287275D+14 13.458297 30.988875 Vib (Bot) 0.525552D-64 -64.279384 -148.008752 Vib (Bot) 1 0.137796D+01 0.139237 0.320605 Vib (Bot) 2 0.792381D+00 -0.101066 -0.232713 Vib (Bot) 3 0.708396D+00 -0.149724 -0.344751 Vib (Bot) 4 0.460109D+00 -0.337139 -0.776291 Vib (Bot) 5 0.415273D+00 -0.381666 -0.878819 Vib (Bot) 6 0.323026D+00 -0.490762 -1.130021 Vib (V=0) 0.729068D+01 0.862768 1.986597 Vib (V=0) 1 0.196587D+01 0.293555 0.675935 Vib (V=0) 2 0.143695D+01 0.157440 0.362520 Vib (V=0) 3 0.136708D+01 0.135794 0.312676 Vib (V=0) 4 0.117949D+01 0.071693 0.165078 Vib (V=0) 5 0.114996D+01 0.060684 0.139730 Vib (V=0) 6 0.109527D+01 0.039521 0.091001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134813D+06 5.129732 11.811645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082278 -0.000045076 -0.000049792 2 1 -0.000017275 0.000018716 0.000001410 3 1 0.000003364 0.000002556 0.000016685 4 6 -0.000014472 -0.000059681 0.000002372 5 1 0.000015666 0.000013463 0.000008825 6 1 0.000004563 -0.000026674 -0.000011917 7 6 0.000066624 0.000060070 0.000032665 8 1 0.000005790 0.000000665 -0.000005520 9 6 -0.000002717 0.000023747 0.000018707 10 1 0.000001147 0.000000275 -0.000009979 11 6 0.000022018 -0.000024836 0.000019017 12 1 0.000004022 0.000017404 -0.000018654 13 1 -0.000026989 0.000017468 0.000001434 14 6 0.000033112 0.000010227 -0.000005182 15 1 -0.000005050 -0.000010568 -0.000006317 16 1 -0.000007524 0.000002246 0.000006247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082278 RMS 0.000025923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076399 RMS 0.000015854 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 --- -0.09590 0.00173 0.01117 0.01187 0.01222 Eigenvalues --- 0.01774 0.02022 0.02446 0.02949 0.03091 Eigenvalues --- 0.03323 0.03447 0.03590 0.04542 0.04689 Eigenvalues --- 0.04858 0.05281 0.05370 0.05527 0.06487 Eigenvalues --- 0.06680 0.06757 0.08097 0.10014 0.11564 Eigenvalues --- 0.11659 0.13420 0.15906 0.34580 0.34604 Eigenvalues --- 0.34657 0.34680 0.35461 0.36052 0.36506 Eigenvalues --- 0.36917 0.37145 0.37438 0.46851 0.60912 Eigenvalues --- 0.61203 0.72717 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D39 R14 1 0.57800 0.57800 -0.17516 0.17494 -0.15638 D18 D2 D19 D1 R10 1 -0.15253 0.15250 -0.14062 0.14055 0.13471 Angle between quadratic step and forces= 71.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054581 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R2 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R3 2.61148 -0.00008 0.00000 -0.00014 -0.00014 2.61134 R4 4.00495 0.00001 0.00000 -0.00012 -0.00012 4.00483 R5 2.07662 -0.00001 0.00000 -0.00003 -0.00003 2.07659 R6 2.08018 -0.00002 0.00000 -0.00004 -0.00004 2.08015 R7 2.61134 0.00001 0.00000 0.00000 0.00000 2.61134 R8 4.00487 0.00002 0.00000 -0.00004 -0.00004 4.00483 R9 2.08215 0.00000 0.00000 0.00003 0.00003 2.08218 R10 2.64089 0.00003 0.00000 -0.00004 -0.00004 2.64085 R11 2.08215 0.00000 0.00000 0.00003 0.00003 2.08218 R12 2.07915 0.00000 0.00000 -0.00004 -0.00004 2.07911 R13 2.07800 0.00000 0.00000 0.00002 0.00002 2.07801 R14 2.61327 0.00001 0.00000 0.00005 0.00005 2.61333 R15 2.07798 0.00000 0.00000 0.00003 0.00003 2.07801 R16 2.07914 0.00000 0.00000 -0.00003 -0.00003 2.07911 A1 2.00285 -0.00001 0.00000 -0.00021 -0.00021 2.00265 A2 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A3 1.55107 0.00001 0.00000 0.00000 0.00000 1.55107 A4 2.09433 0.00001 0.00000 0.00005 0.00005 2.09438 A5 1.77370 0.00002 0.00000 0.00022 0.00022 1.77392 A6 1.73360 -0.00002 0.00000 0.00019 0.00019 1.73379 A7 2.00285 -0.00002 0.00000 -0.00021 -0.00021 2.00265 A8 2.09421 0.00002 0.00000 0.00017 0.00017 2.09438 A9 1.77385 0.00001 0.00000 0.00007 0.00007 1.77392 A10 2.11607 0.00000 0.00000 0.00008 0.00008 2.11615 A11 1.55106 0.00001 0.00000 0.00002 0.00002 1.55107 A12 1.73398 -0.00004 0.00000 -0.00019 -0.00019 1.73379 A13 2.08834 -0.00002 0.00000 -0.00014 -0.00014 2.08820 A14 2.11477 0.00004 0.00000 0.00029 0.00029 2.11507 A15 2.06654 -0.00002 0.00000 -0.00019 -0.00019 2.06635 A16 2.11482 0.00002 0.00000 0.00025 0.00025 2.11507 A17 2.08835 -0.00001 0.00000 -0.00015 -0.00015 2.08820 A18 2.06649 -0.00001 0.00000 -0.00014 -0.00014 2.06635 A19 1.57365 0.00000 0.00000 0.00023 0.00023 1.57387 A20 1.58576 0.00000 0.00000 0.00002 0.00002 1.58578 A21 1.91868 0.00002 0.00000 0.00016 0.00016 1.91884 A22 2.01175 0.00001 0.00000 0.00024 0.00024 2.01199 A23 2.09424 0.00001 0.00000 0.00000 0.00000 2.09424 A24 2.09494 -0.00003 0.00000 -0.00039 -0.00039 2.09455 A25 1.91871 0.00001 0.00000 0.00013 0.00013 1.91884 A26 1.58606 -0.00001 0.00000 -0.00028 -0.00028 1.58578 A27 1.57370 0.00000 0.00000 0.00017 0.00017 1.57387 A28 2.09476 -0.00002 0.00000 -0.00020 -0.00020 2.09455 A29 2.09411 0.00002 0.00000 0.00013 0.00013 2.09424 A30 2.01193 0.00000 0.00000 0.00007 0.00007 2.01199 D1 2.71677 0.00000 0.00000 -0.00026 -0.00026 2.71651 D2 -0.60366 -0.00001 0.00000 -0.00053 -0.00053 -0.60419 D3 -0.01149 0.00001 0.00000 0.00027 0.00027 -0.01123 D4 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D5 -1.91925 0.00000 0.00000 -0.00015 -0.00015 -1.91940 D6 1.04350 -0.00001 0.00000 -0.00042 -0.00042 1.04309 D7 1.21465 0.00002 0.00000 0.00123 0.00123 1.21588 D8 -2.92992 0.00000 0.00000 0.00092 0.00092 -2.92900 D9 -0.91789 0.00000 0.00000 0.00099 0.00099 -0.91690 D10 -3.06039 0.00001 0.00000 0.00104 0.00104 -3.05936 D11 -0.92178 -0.00001 0.00000 0.00073 0.00073 -0.92105 D12 1.09025 -0.00001 0.00000 0.00079 0.00079 1.09105 D13 -0.90598 0.00002 0.00000 0.00123 0.00123 -0.90475 D14 1.23264 0.00000 0.00000 0.00092 0.00092 1.23356 D15 -3.03851 0.00000 0.00000 0.00099 0.00099 -3.03753 D16 -2.95148 0.00001 0.00000 0.00023 0.00023 -2.95126 D17 0.01132 0.00000 0.00000 -0.00009 -0.00009 0.01123 D18 0.60402 0.00000 0.00000 0.00017 0.00017 0.60419 D19 -2.71636 -0.00001 0.00000 -0.00015 -0.00015 -2.71651 D20 -1.04333 0.00001 0.00000 0.00025 0.00025 -1.04308 D21 1.91947 0.00000 0.00000 -0.00007 -0.00007 1.91940 D22 -1.09177 0.00000 0.00000 0.00073 0.00073 -1.09105 D23 0.92008 0.00002 0.00000 0.00097 0.00097 0.92105 D24 3.05876 -0.00001 0.00000 0.00060 0.00060 3.05936 D25 0.91637 -0.00001 0.00000 0.00052 0.00052 0.91690 D26 2.92823 0.00000 0.00000 0.00077 0.00077 2.92900 D27 -1.21628 -0.00003 0.00000 0.00039 0.00039 -1.21588 D28 3.03694 -0.00002 0.00000 0.00059 0.00059 3.03753 D29 -1.23439 0.00000 0.00000 0.00083 0.00083 -1.23356 D30 0.90429 -0.00003 0.00000 0.00046 0.00046 0.90475 D31 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D32 -2.96492 0.00001 0.00000 0.00025 0.00025 -2.96467 D33 2.96500 -0.00001 0.00000 -0.00033 -0.00033 2.96467 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 0.00101 -0.00001 0.00000 -0.00101 -0.00101 0.00000 D36 -1.80012 0.00000 0.00000 -0.00065 -0.00065 -1.80077 D37 1.78626 0.00000 0.00000 -0.00064 -0.00064 1.78562 D38 -1.78422 -0.00003 0.00000 -0.00140 -0.00140 -1.78562 D39 2.69783 -0.00001 0.00000 -0.00104 -0.00104 2.69679 D40 0.00103 -0.00001 0.00000 -0.00103 -0.00103 0.00000 D41 1.80185 -0.00001 0.00000 -0.00107 -0.00107 1.80077 D42 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D43 -2.69609 0.00000 0.00000 -0.00071 -0.00071 -2.69679 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002219 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.136249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-264|Freq|RAM1|ZDO|C6H10|HL3010|06-Dec-2012|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Requir ed||0,1|C,-1.111940683,2.4025858978,2.3243697718|H,-0.1953448444,2.330 2543398,2.9296109888|H,-1.4908971439,3.4243919016,2.1835088824|C,-0.11 91685893,-0.243354142,2.2213146261|H,0.2628347395,-1.2500154272,2.0015 689585|H,0.5392967848,0.3716486865,2.8537106295|C,-1.9640479571,1.3239 598152,2.1821602124|H,-3.0247165623,1.4956369251,1.938178455|C,-1.4733 97026,0.0164195047,2.1311984248|H,-2.1660726573,-0.7926329654,1.848975 0371|C,0.5536560648,0.8470128799,0.5331879659|H,1.5977610885,0.6408047 097,0.812202538|H,0.0951644309,0.1124911671,-0.1446352918|C,0.06738617 48,2.1406217222,0.583072329|H,-0.7785707642,2.4353365405,-0.054627467| H,0.7250927643,2.9633913145,0.9008467697||Version=EM64W-G09RevC.01|Sta te=1-A|HF=0.1116548|RMSD=1.011e-009|RMSF=2.592e-005|ZeroPoint=0.141623 5|Thermal=0.1477996|Dipole=0.1876652,0.0739658,-0.0888437|DipoleDeriv= -0.0774899,0.0446341,-0.0266485,-0.0171276,-0.0295074,-0.0037313,-0.04 83854,0.008233,0.0083709,0.0441262,0.0606247,0.0166327,0.0058327,0.003 6425,-0.0035779,-0.0062532,0.0238972,0.0869789,0.035471,-0.0212546,-0. 0356054,-0.0227228,0.1067692,0.0190473,-0.0024071,-0.03587,0.0598174,- 0.0445814,-0.055731,-0.0249908,0.006821,-0.0599662,-0.0196255,-0.02938 29,-0.041372,0.0059705,0.0434642,-0.0313704,-0.0160945,-0.030726,0.098 268,-0.0343646,-0.0271084,0.0289028,0.0602486,0.0601114,-0.0131525,0.0 09977,0.0423573,-0.0107244,0.005876,0.0145511,-0.0284161,0.0853213,-0. 1413567,0.0326812,0.0550354,0.0096988,-0.1191759,0.0907202,0.0721375,- 0.1338051,-0.2463653,0.1451709,-0.0134451,-0.026943,-0.0162304,0.03588 96,-0.0070763,-0.0138741,-0.0008125,0.123662,-0.1090951,-0.0281916,0.0 960012,-0.0006602,-0.1580677,-0.0259313,-0.0371534,0.1549161,-0.239647 ,0.0823608,0.0560167,-0.0201337,0.0577267,0.0995117,-0.015566,-0.00599 16,-0.0116228,0.1228108,-0.1466101,0.0828999,-0.0079985,-0.0641721,-0. 0573063,0.1012552,0.088384,-0.0167188,-0.1834129,0.099891,-0.0067245,- 0.0608668,-0.0114967,0.0371139,-0.0253736,0.020511,-0.0391742,0.056710 1,0.0039454,0.0263324,0.0210033,-0.0048864,0.0588919,0.0253541,-0.0458 816,0.0122011,0.0946503,-0.0958981,-0.12118,0.0502038,0.0222075,-0.104 9576,-0.0766696,0.0547996,0.0792283,-0.1862987,0.0385019,-0.0473876,0. 0308872,-0.0114554,0.0276611,-0.0094122,-0.0258898,-0.0427555,0.091134 4,0.0618791,0.0352069,-0.0604073,0.0347969,0.0719392,-0.0209057,-0.008 1195,0.0431455,0.0600613|Polar=66.3919616,-2.6100009,73.4697362,-9.774 1431,-2.4184208,42.2821216|HyperPolar=-18.732404,-5.7235714,-3.9552478 ,-3.5054482,7.3957306,1.5135619,4.5205186,-6.7783587,-3.1038022,21.646 6323|PG=C01 [X(C6H10)]|NImag=1||0.49143966,0.10209629,0.75273754,0.250 71340,0.02993758,0.18634473,-0.21694151,0.01979786,-0.12967616,0.25928 181,0.01545067,-0.04070153,0.01115676,-0.01323183,0.05216109,-0.147575 74,0.00323231,-0.10567074,0.14795200,-0.01001128,0.12950949,-0.0717339 6,0.09320337,-0.01548122,-0.01142866,0.02190585,-0.00811094,0.08193792 ,0.08735473,-0.27651703,0.03465770,0.00772298,-0.00550133,0.00400617,- 0.09669311,0.32206851,-0.01573717,0.03274581,-0.04000854,-0.01044096,0 .01354345,0.00097575,0.02005528,-0.03790182,0.03654370,-0.07256487,-0. 03124106,0.04791454,0.00548358,-0.00140572,-0.00942269,0.00064438,-0.0 0015335,-0.00127565,0.71582582,-0.02339085,-0.01580014,0.02055590,0.00 212376,-0.00246898,-0.00376784,0.00080881,0.00005772,-0.00114764,-0.15 274184,0.51713519,0.04900635,0.01836244,-0.03755867,-0.00285373,-0.000 59679,0.00693108,-0.00046978,0.00008899,0.00084348,0.18519419,0.169118 24,0.19763762,0.00066478,-0.00021387,-0.00030684,-0.00000547,0.0000224 7,0.00008475,0.00002153,0.00003034,-0.00000609,-0.07015951,0.08424325, 0.01764985,0.08929422,0.00083146,0.00001528,-0.00045447,-0.00010611,0. 00010255,0.00005680,0.00001249,-0.00003410,0.00018795,0.09014410,-0.27 125556,-0.05438532,-0.10363456,0.30682271,-0.00165783,-0.00002781,0.00 086665,-0.00009567,0.00004737,-0.00011272,0.00011630,-0.00014005,-0.00 012631,0.01659856,-0.05296028,-0.04681914,-0.01823510,0.06285559,0.044 41378,0.00210180,0.00219994,-0.00227807,-0.00038049,0.00182426,0.00059 952,0.00000114,0.00001980,-0.00004266,-0.12839260,-0.08797464,-0.09608 224,0.00574106,0.00185540,0.00103745,0.16201865,0.00625127,0.00098096, -0.00200169,-0.00001812,-0.00250203,-0.00015807,-0.00012115,0.00010211 ,-0.00008073,-0.08220837,-0.12123146,-0.09278610,-0.01220196,-0.020909 52,-0.01826186,0.09963159,0.14061323,-0.00904867,-0.00383282,0.0068713 6,0.00032875,0.00037125,-0.00107806,0.00009027,0.00002713,-0.00011871, -0.11444180,-0.09846841,-0.11365531,-0.00444581,-0.00990218,-0.0007861 3,0.11118989,0.10320998,0.13830470,-0.22651071,-0.21814448,-0.05926924 ,-0.02674464,-0.02471024,-0.00463980,0.00707230,0.00160360,-0.00036682 ,-0.02814702,0.05354917,-0.00535799,-0.00381692,0.00037034,0.00001258, -0.00114765,-0.00072823,0.00159340,0.72205360,-0.10711658,-0.30331395, -0.11417839,-0.01842284,0.00138896,0.01435210,-0.02064051,-0.03630410, -0.00027626,0.14225258,0.00714059,-0.06291585,-0.00052894,-0.00022613, 0.00118496,-0.00412443,-0.00711886,0.01331429,0.01016106,0.78863082,-0 .03125890,-0.03253302,-0.06998981,-0.01471582,-0.01254497,0.00189700,0 .00129200,0.00170291,0.00394871,0.01035570,0.00685937,0.00118398,-0.00 170332,-0.00223973,0.00554138,0.00023002,0.00051384,-0.00061297,0.0944 9603,0.03964279,0.17427682,-0.02921653,-0.00781510,-0.00940724,-0.0002 1911,-0.00144073,-0.00033353,-0.00005579,-0.00032916,0.00049109,0.0012 7611,0.00145464,-0.00156396,-0.00018118,-0.00001172,0.00008946,-0.0000 3197,-0.00006572,0.00010332,-0.28923311,0.03903473,-0.05659852,0.33645 260,-0.02572874,0.00005543,-0.00716611,-0.00138955,-0.00212180,-0.0000 6269,-0.00054821,-0.00017622,-0.00014412,0.00057543,-0.00340728,-0.000 76452,0.00076294,0.00005799,-0.00018449,-0.00014879,0.00001324,0.00000 992,0.03965330,-0.04426492,0.01123750,-0.04573006,0.06374342,-0.011880 11,-0.00461890,0.00832757,-0.00250781,0.00047441,0.00380251,0.00097139 ,-0.00013876,-0.00200725,-0.00412659,-0.00147323,0.00666844,-0.0000266 2,0.00005942,-0.00019849,0.00046845,0.00000030,-0.00050782,-0.05645122 ,0.01743447,-0.05396970,0.06977165,-0.00913371,0.03871397,0.08315718,0 .01676961,-0.04646136,-0.00585232,0.00089191,0.01016681,-0.00239023,-0 .00226398,0.00083897,-0.42493269,0.12311842,-0.10248904,-0.02103495,0. 01161142,0.00097556,-0.03628669,-0.00831543,0.00635475,-0.13427833,0.0 2676521,-0.01074434,-0.01879552,0.03214208,0.00082694,0.76567090,-0.07 452403,-0.10777461,0.03831075,0.00469412,-0.00149058,-0.00915238,-0.00 116319,-0.00164927,-0.00134549,0.00835222,-0.11208467,0.04382319,0.033 63356,-0.00798133,-0.00170928,-0.01319554,0.01149214,-0.01287267,0.155 98400,-0.34246768,-0.00416807,0.01510673,-0.01317796,-0.00313406,-0.03 912464,0.74255908,0.00514311,-0.00622362,0.00478611,0.00096757,-0.0003 1817,-0.00152965,-0.00263755,0.00013154,0.00553824,-0.03540707,-0.0021 2027,-0.06293598,0.00503661,-0.00154379,0.00372689,-0.01931641,0.00061 943,0.00132904,0.00148805,-0.02335477,-0.06888485,-0.00367667,0.005949 75,0.00514580,0.07971030,0.07228198,0.17687430,0.00011585,0.00179987,- 0.00139416,-0.00010772,-0.00004635,0.00007119,0.00029307,0.00022003,-0 .00005159,-0.03377344,-0.02049376,-0.01215312,-0.00052084,0.00001269,0 .00023876,-0.00248646,0.00111538,-0.00005563,0.00702595,0.00250884,0.0 0126517,0.00025484,0.00055067,0.00043450,-0.14610142,-0.12509298,-0.04 155389,0.17567355,0.00286956,-0.00219993,-0.00113557,0.00001184,0.0000 7198,0.00009990,-0.00055094,-0.00042608,0.00019660,-0.00252423,0.00435 735,-0.00100973,0.00019847,0.00022006,0.00057944,0.00119902,0.00027152 ,-0.00044411,-0.01455458,-0.03855449,-0.00951855,0.00017666,-0.0006284 1,0.00016067,-0.12588035,-0.18230706,-0.05129531,0.13934474,0.21924454 ,-0.00372448,-0.00226262,0.00662311,0.00034455,0.00034897,-0.00049113, -0.00003133,-0.00008357,-0.00018849,-0.01111803,-0.00409636,0.00858639 ,0.00061839,0.00089654,-0.00193957,-0.00133956,-0.00227962,0.00367505, -0.00248386,-0.00014744,0.00469830,0.00040143,0.00020977,-0.00148565,- 0.03741097,-0.05588609,-0.05905695,0.05272034,0.06161552,0.04399422,-0 .00247138,0.00498400,0.00281940,-0.00013499,0.00017409,0.00015444,-0.0 0026273,0.00000168,0.00054502,-0.00076950,0.00663731,-0.00748592,0.000 62918,-0.00027489,-0.00062354,0.00089805,-0.00037903,0.00102395,-0.003 75743,-0.00418025,0.00333167,0.00024323,-0.00005104,0.00002281,-0.0167 8389,0.00278029,0.00754275,-0.00025420,-0.00001127,0.00016148,0.533255 71,0.09655622,0.03256397,-0.07675953,-0.00584782,0.00098229,0.01272707 ,-0.00133942,0.00002819,0.00253205,0.10590667,0.03812452,-0.08741869,- 0.00256082,-0.00680306,0.00906940,-0.00367685,-0.00584225,0.01790601,- 0.01629533,-0.10829463,-0.01013492,-0.00109709,0.00000517,0.00427260,- 0.09941667,0.07061764,0.00073488,-0.00052043,-0.00089957,0.00511007,-0 .15377080,0.60844193,-0.04783389,-0.02581991,0.03718803,0.00380133,-0. 00099037,-0.00783153,0.00122839,-0.00009634,-0.00232038,-0.06871332,-0 .03509056,0.04307116,0.00071914,0.00307140,-0.00213755,0.00309018,0.00 833939,-0.02689523,0.01022489,0.06539433,0.00531455,0.00057663,0.00000 550,-0.00255605,0.07085860,-0.04332401,-0.00355536,0.00030564,0.000479 16,-0.00320759,0.14553542,0.21493805,0.22822786,-0.00371931,-0.0013238 6,0.00266917,0.00027536,-0.00006238,-0.00051920,0.00002715,0.00001887, -0.00004973,-0.01268509,-0.00631045,0.01009588,-0.00009067,-0.00027526 ,0.00005389,-0.00016107,0.00014715,0.00058159,0.00062566,0.00475935,0. 00051469,0.00000504,-0.00000649,-0.00022324,0.00406732,-0.00329038,0.0 0045208,0.00000887,0.00000519,-0.00027374,-0.28459432,0.05747709,-0.07 526510,0.32530722,-0.00286329,-0.00165261,0.00242086,0.00018029,-0.000 00127,-0.00035680,0.00007901,0.00001447,-0.00020733,-0.00784028,-0.002 58089,0.00600931,-0.00026321,-0.00037242,0.00025290,-0.00012724,0.0003 4190,-0.00006589,0.00017743,0.00371106,0.00047656,0.00008296,-0.000023 61,-0.00015471,0.00330247,-0.00250582,0.00029080,0.00000191,0.00001415 ,-0.00022702,0.04556812,-0.03983116,0.00462931,-0.05945560,0.06016846, 0.00772943,0.00292248,-0.00596231,-0.00046535,0.00007632,0.00105990,-0 .00015457,0.00001919,0.00024676,0.01738322,0.00778092,-0.01149066,0.00 007824,0.00017172,-0.00014691,0.00098620,-0.00006199,-0.00085315,-0.00 069070,-0.00909897,-0.00113482,-0.00019258,0.00001215,0.00035454,-0.00 763874,0.00593025,-0.00078544,-0.00003855,-0.00007528,0.00053166,-0.06 791315,-0.00470146,-0.04457168,0.07879977,-0.01172777,0.05456795,-0.00 378246,-0.00111888,0.00299755,0.00020692,0.00000406,-0.00050965,0.0000 6684,-0.00001763,-0.00008371,-0.00299739,-0.00193460,0.00671037,0.0000 5427,0.00016131,-0.00014043,-0.00004262,0.00006254,-0.00020716,0.00054 822,0.00406555,0.00025963,0.00007508,0.00000827,-0.00009317,0.00339989 ,-0.00273711,0.00117882,0.00010537,0.00006097,-0.00021254,-0.08878308, -0.07032673,-0.07724899,-0.01644921,-0.01547768,-0.01929786,0.09613172 ,-0.00303038,-0.00161800,0.00245395,0.00017339,-0.00000948,-0.00037481 ,0.00010201,-0.00000939,-0.00020383,-0.00357997,-0.00070698,0.00539238 ,0.00003210,-0.00018369,0.00046654,0.00000351,-0.00002374,-0.00023320, 0.00024276,0.00344245,0.00049823,0.00010962,-0.00000879,-0.00012225,0. 00310759,-0.00206177,0.00045436,0.00003305,0.00004635,-0.00016370,-0.0 7460645,-0.15159266,-0.11682322,-0.00199259,0.00334761,-0.00124659,0.0 8298524,0.18931113,0.00745301,0.00273024,-0.00581764,-0.00054468,0.000 06582,0.00101731,-0.00008398,-0.00001914,0.00020108,0.01013867,0.00594 636,-0.02330484,-0.00014762,0.00031879,-0.00032093,-0.00016493,-0.0002 6366,0.00074248,-0.00147785,-0.00901332,-0.00060983,-0.00003294,0.0000 1453,0.00031876,-0.00748149,0.00624229,-0.00146830,-0.00007126,-0.0000 5114,0.00040417,-0.07546414,-0.13286936,-0.13025927,-0.00949567,-0.006 46384,-0.00382172,0.08566967,0.13293128,0.15511080,0.06822383,0.026515 30,-0.06210973,-0.00351028,0.00103800,0.01203249,-0.00377730,0.0023020 6,0.00570448,0.06041081,0.02450827,-0.04736789,-0.00072728,-0.00083847 ,0.00198393,-0.00219842,-0.00366205,0.00811345,-0.02610083,-0.08604563 ,0.00088697,-0.00069452,-0.00013573,0.00341300,-0.05784406,0.04609708, 0.00060904,-0.00034644,-0.00050584,0.00274439,-0.13295637,0.06166983,0 .04647406,-0.01323972,0.03541326,-0.00820600,0.01167233,-0.00508899,-0 .00886810,0.42647947,-0.06962603,-0.03699473,0.05720753,0.00442417,0.0 0012782,-0.01107017,0.00464076,-0.00156054,-0.00731902,-0.06471150,-0. 03586367,0.05629441,0.00052071,0.00059649,-0.00136060,0.00245658,0.003 68597,-0.00875857,0.01272254,0.07452361,0.00942087,0.00048008,-0.00010 398,-0.00353802,0.05575679,-0.05032980,0.00459601,0.00060959,0.0008549 2,-0.00298549,0.15802584,-0.38568830,-0.07820671,0.00947275,-0.0175978 6,0.01031321,0.00264028,-0.03742805,-0.00001352,-0.03481720,0.73467855 ,-0.08038438,-0.02498234,0.04919672,0.00751540,-0.00242421,-0.02844489 ,0.00292613,-0.00186071,-0.00297670,-0.05816335,-0.01768793,0.04275104 ,0.00085956,0.00110181,-0.00242455,0.00224547,0.00413079,-0.00847051,0 .02644680,0.08681446,0.00182878,0.00051449,0.00005632,-0.00355724,0.05 621268,-0.04746328,0.00140474,0.00042424,0.00062198,-0.00281670,-0.005 14956,0.06921902,-0.10849681,-0.00797904,0.00532893,0.01157552,0.00119 788,-0.02273301,0.00698892,0.24406629,-0.03066952,0.20880505,-0.004213 80,-0.00206340,0.00797106,-0.00001812,-0.00002097,-0.00028942,0.000054 93,0.00001750,0.00019174,-0.00460005,-0.00192182,0.00370242,0.00006871 ,0.00010342,-0.00018669,0.00017625,0.00021005,-0.00059387,0.00121071,0 .00524696,0.00148004,0.00011734,0.00002648,-0.00025849,0.00374723,-0.0 0349565,0.00017093,0.00009308,0.00009278,-0.00013799,-0.01132848,0.021 31785,-0.01216295,0.00092014,0.00145011,-0.00204074,-0.00055687,-0.000 55429,0.00174977,-0.19505606,0.04884891,-0.13037382,0.22660192,-0.0006 7273,0.00074875,0.00200242,0.00003536,-0.00006948,-0.00001677,0.000150 46,-0.00012428,-0.00043274,-0.00033104,-0.00072380,0.00048036,-0.00002 011,-0.00002088,0.00008319,0.00003264,0.00003235,-0.00012104,-0.000123 14,0.00073451,0.00058958,0.00004164,0.00002876,-0.00004307,0.00066091, -0.00032826,-0.00020287,-0.00001561,-0.00002908,0.00000764,0.02916952, -0.01558148,0.01561869,0.00079118,-0.00276467,-0.00055128,0.00014760,- 0.00028513,0.00034080,0.05337489,-0.05860073,0.04032352,-0.06833851,0. 07273090,0.01100619,0.00387482,-0.02350148,-0.00027407,0.00003471,0.00 075913,0.00009764,-0.00032289,-0.00037880,0.00736280,0.00324512,-0.005 86084,-0.00007395,-0.00005850,0.00021040,-0.00034456,-0.00048098,0.001 00407,-0.00161114,-0.00959173,-0.00208875,-0.00007715,-0.00003479,0.00 040848,-0.00710629,0.00590881,-0.00004793,-0.00001049,-0.00005855,0.00 032024,-0.00427204,-0.00788536,0.00811768,-0.00072420,-0.00127638,0.00 286019,0.00152040,0.00103274,-0.00205683,-0.13928832,0.05366353,-0.117 03178,0.14587340,-0.04721823,0.14124022,-0.01454918,-0.00544583,0.0112 9872,0.00009590,-0.00039280,0.00033972,-0.00047044,0.00016548,0.000228 15,-0.00461915,-0.00167594,0.00346548,0.00006334,0.00003833,-0.0001672 6,0.00019160,0.00028217,-0.00058659,0.00120065,0.00626410,0.00090865,0 .00000388,0.00001938,-0.00034127,0.00425610,-0.00402343,0.00029154,0.0 0002042,0.00006810,-0.00025784,0.00706963,0.01192451,-0.00159016,-0.00 029707,-0.00022842,0.00166148,0.00035124,0.00206358,-0.00117846,-0.130 33539,-0.13144473,-0.06035923,-0.01721674,-0.01490312,-0.01207821,0.15 423536,-0.00445795,-0.00052960,0.00299395,-0.00014704,0.00003197,0.000 49625,0.00015383,0.00003185,-0.00014737,-0.00049399,-0.00069200,0.0003 0654,-0.00002068,-0.00002800,0.00010559,0.00002465,0.00009425,-0.00013 961,0.00009067,0.00097123,0.00019665,0.00000272,0.00000934,-0.00004509 ,0.00087620,-0.00050991,0.00000053,-0.00002777,-0.00003596,-0.00005651 ,-0.01406720,-0.03623034,-0.01212523,0.00004560,-0.00026742,0.00023746 ,0.00147668,-0.00221985,0.00010389,-0.11982486,-0.19030007,-0.05977564 ,-0.00091920,0.00425264,-0.00083234,0.13728864,0.22542200,0.01805108,0 .00649619,-0.01169642,0.00066529,0.00076661,-0.00079313,0.00019195,-0. 00007011,-0.00017234,0.00772240,0.00330702,-0.00604920,-0.00010109,-0. 00013622,0.00025343,-0.00027835,-0.00043855,0.00105152,-0.00191463,-0. 00956217,-0.00139869,-0.00006522,-0.00000505,0.00054212,-0.00661438,0. 00655815,-0.00054044,-0.00013098,-0.00016478,0.00035295,-0.00022879,-0 .01674145,0.00991267,0.00136266,0.00107112,-0.00242963,-0.00174060,-0. 00132841,0.00287578,-0.06018927,-0.04757290,-0.04833097,-0.01509492,-0 .01086039,-0.00395409,0.05836516,0.06868075,0.06037660||0.00008228,0.0 0004508,0.00004979,0.00001728,-0.00001872,-0.00000141,-0.00000336,-0.0 0000256,-0.00001668,0.00001447,0.00005968,-0.00000237,-0.00001567,-0.0 0001346,-0.00000882,-0.00000456,0.00002667,0.00001192,-0.00006662,-0.0 0006007,-0.00003267,-0.00000579,-0.00000067,0.00000552,0.00000272,-0.0 0002375,-0.00001871,-0.00000115,-0.00000027,0.00000998,-0.00002202,0.0 0002484,-0.00001902,-0.00000402,-0.00001740,0.00001865,0.00002699,-0.0 0001747,-0.00000143,-0.00003311,-0.00001023,0.00000518,0.00000505,0.00 001057,0.00000632,0.00000752,-0.00000225,-0.00000625|||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 17:04:08 2012.