Entering Link 1 = C:\G09W\l1.exe PID= 4044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope b\qst2_2.chk ----------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.32621 2.30075 -0.66084 C -0.89413 1.41799 0.21454 C 0.4127 0.6709 0.11092 C -0.11815 -0.77742 -0.06852 C -1.60411 -0.51906 -0.02544 C -2.42892 -0.70779 -1.03357 H -2.27208 2.79527 -0.54723 H -1.50041 1.17533 1.07089 H -1.98163 -0.13762 0.90824 H -2.08947 -1.0869 -1.9801 H -3.47803 -0.49495 -0.95484 H -0.74959 2.5687 -1.5272 H 0.99592 0.81644 1.01485 H 0.99317 1.05377 -0.72167 H 0.25863 -1.18658 -0.99985 H 0.27097 -1.38665 0.74132 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6301 0.38011 0.24778 C -1.81948 0.10937 -0.64035 C -2.90901 -0.52579 -0.26385 C -0.67822 -2.31778 -1.75335 C -0.38319 -1.04439 -1.59936 C 0.44381 -0.48255 -0.46927 H -0.40711 1.44248 0.25557 H -1.73055 0.46072 -1.65446 H -0.75703 -0.32133 -2.30448 H 0.84273 -1.21302 0.22644 H 1.25963 0.16764 -0.76947 H -0.85328 0.08218 1.26669 H -3.7229 -0.70482 -0.94034 H -3.03414 -0.89078 0.73915 H -0.32356 -3.06817 -1.07069 H -1.28326 -2.66459 -2.56928 Iteration 1 RMS(Cart)= 0.08575057 RMS(Int)= 0.21992519 Iteration 2 RMS(Cart)= 0.05232065 RMS(Int)= 0.15819486 Iteration 3 RMS(Cart)= 0.05612794 RMS(Int)= 0.10820696 Iteration 4 RMS(Cart)= 0.05790628 RMS(Int)= 0.06627349 Iteration 5 RMS(Cart)= 0.05007602 RMS(Int)= 0.03213480 Iteration 6 RMS(Cart)= 0.03656607 RMS(Int)= 0.01741662 Iteration 7 RMS(Cart)= 0.00063671 RMS(Int)= 0.01741275 Iteration 8 RMS(Cart)= 0.00000391 RMS(Int)= 0.01741275 Iteration 9 RMS(Cart)= 0.00000012 RMS(Int)= 0.01741275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4131 1.3162 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4131 1.5089 1.3162 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.3894 1.5529 3.2259 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4119 1.5089 1.3162 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4119 1.3162 1.5089 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.3894 3.2259 1.5529 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 119.502 121.8639 109.9832 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 118.3954 121.8216 109.9626 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 114.2264 116.3142 107.7167 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 124.7605 124.8022 124.8025 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 117.616 119.6816 115.5079 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.6161 115.508 119.6816 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 82.149 100.0 64.1216 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 119.5017 109.9832 121.8638 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 118.3954 109.9626 121.8217 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 104.8935 113.885 98.0882 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 111.2431 115.0497 108.8325 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 114.2263 107.7166 116.3142 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 82.227 100.0 64.1218 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 108.8607 109.4049 108.8323 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 102.6333 108.3412 98.0869 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 120.3493 115.5411 121.8216 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 121.2818 115.3284 121.8639 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 113.0876 107.7167 116.3142 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 124.7538 124.8025 124.8022 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.6191 115.5079 119.6816 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 117.6192 119.6816 115.508 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 120.3494 121.8217 115.5413 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 121.2816 121.8638 115.3286 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 113.0875 116.3142 107.7166 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 82.1491 64.1218 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 104.8928 98.0869 113.885 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 111.243 108.8323 115.0496 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 82.2269 64.1216 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 108.8607 108.8325 109.4047 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 102.6339 98.0882 108.3411 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -152.0633 179.1186 -125.2367 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 28.9465 0.2058 55.8071 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -4.7287 -1.0997 -6.7738 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 176.281 179.9876 174.27 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -105.2231 -114.6563 -95.8626 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 152.0627 125.2372 -179.1203 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 4.729 6.7745 1.0995 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 73.7672 64.2971 83.0531 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -28.947 -55.8094 -0.2046 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -176.2807 -174.2722 -179.9848 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) -0.0096 0.0 -0.0002 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 119.4796 121.755 116.9837 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -120.4385 -121.0717 -121.5814 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 118.5268 117.2324 121.5802 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -121.984 -121.0125 -121.4359 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) -1.9022 -3.8393 -0.001 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -117.4901 -117.7151 -116.9842 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) 1.9991 4.0399 -0.0003 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 122.081 121.2132 121.4347 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 105.1775 114.6569 95.8624 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -73.7696 -64.2994 -83.0504 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -2.1693 -2.6119 -1.0997 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 178.8837 178.4319 179.9876 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -154.7234 -129.4324 179.1186 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 26.3295 51.6113 0.2058 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 2.1695 1.0995 2.6124 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 154.7229 -179.1203 129.4332 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -178.8835 -179.9848 -178.4342 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -26.33 -0.2046 -51.6135 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 105.2233 95.8624 114.6569 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -73.767 -83.0504 -64.2994 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 0.0093 -0.0002 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -119.48 -116.9842 -121.7552 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 120.438 121.5802 121.0718 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -118.5274 -121.5814 -117.2324 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 121.9833 121.4347 121.0123 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) 1.9013 -0.001 3.8394 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 117.4898 116.9837 117.7151 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) -1.9995 -0.0003 -4.0401 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -122.0815 -121.4359 -121.2131 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -105.1773 -95.8626 -114.6563 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 73.7698 83.0531 64.2971 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.550828 1.944040 -0.826268 2 6 0 -0.829601 1.355228 0.236715 3 6 0 0.554231 1.070352 0.211011 4 6 0 -0.244351 -1.165948 -0.054495 5 6 0 -1.499028 -0.522007 0.014079 6 6 0 -2.347647 -0.292992 -1.090899 7 1 0 -2.432231 2.528853 -0.610963 8 1 0 -1.377421 1.090168 1.125205 9 1 0 -1.825190 -0.165302 0.976451 10 1 0 -2.072447 -0.647667 -2.072864 11 1 0 -3.413797 -0.180315 -0.964958 12 1 0 -1.004662 2.270540 -1.698555 13 1 0 1.111671 1.057993 1.135317 14 1 0 1.127492 1.385610 -0.647923 15 1 0 0.117714 -1.556672 -0.993658 16 1 0 0.174749 -1.669704 0.803303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413082 0.000000 3 C 2.504107 1.413084 0.000000 4 C 3.460425 2.604543 2.389406 0.000000 5 C 2.605812 2.005420 2.605813 1.411941 0.000000 6 C 2.389406 2.604544 3.460430 2.502007 1.411942 7 H 1.079459 2.159717 3.423714 4.329899 3.251045 8 H 2.137151 1.076930 2.137153 2.786682 1.961759 9 H 2.788260 1.962248 2.788258 2.136163 1.076930 10 H 2.922847 3.300062 3.881638 2.772068 2.167933 11 H 2.828918 3.237280 4.323461 3.441773 2.177524 12 H 1.079715 2.147956 2.741722 3.884643 3.312979 13 H 3.423711 2.159715 1.079460 2.863627 3.251049 14 H 2.741723 2.147957 1.079715 2.957120 3.312983 15 H 3.881628 3.300058 2.922847 1.079715 2.167930 16 H 4.323455 3.237275 2.828908 1.079459 2.177524 6 7 8 9 10 6 C 0.000000 7 H 2.863617 0.000000 8 H 2.786680 2.489321 0.000000 9 H 2.136165 3.185412 1.341204 0.000000 10 H 1.079715 3.515235 3.705506 3.097116 0.000000 11 H 1.079460 2.903166 3.182725 2.508578 1.801414 12 H 2.957118 1.813156 3.083156 3.709750 3.129889 13 H 4.329905 4.215704 2.489321 3.185410 4.831181 14 H 3.884652 3.738983 3.083157 3.709750 4.050220 15 H 2.772066 4.831168 3.705506 3.097114 2.605337 16 H 3.441776 5.140464 3.182726 2.508578 3.790354 11 12 13 14 15 11 H 0.000000 12 H 3.514084 0.000000 13 H 5.140469 3.738979 0.000000 14 H 4.814140 2.536337 1.813155 0.000000 15 H 3.790350 4.050205 3.515247 3.129890 0.000000 16 H 4.268804 4.814127 2.903168 3.514075 1.801415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191081 -1.252091 -0.198724 2 6 0 -0.999105 -0.000033 0.427612 3 6 0 -1.191165 1.252016 -0.198721 4 6 0 1.198241 1.251042 -0.196991 5 6 0 1.006315 0.000033 0.428883 6 6 0 1.198324 -1.250965 -0.196988 7 1 0 -1.468545 -2.107902 0.397794 8 1 0 -0.667408 -0.000024 1.452187 9 1 0 0.673796 0.000025 1.453193 10 1 0 1.548128 -1.302621 -1.217161 11 1 0 1.434424 -2.134354 0.376698 12 1 0 -1.581549 -1.268218 -1.205233 13 1 0 -1.468694 2.107802 0.397803 14 1 0 -1.581638 1.268119 -1.205228 15 1 0 1.548038 1.302716 -1.217165 16 1 0 1.434275 2.134451 0.376689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3181736 3.9186689 2.3849939 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5966656844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.442558039 A.U. after 14 cycles Convg = 0.3541D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 9.47D-02 1.72D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.42D-03 2.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.31D-05 1.21D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.37D-07 8.25D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.53D-09 6.59D-06. 9 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.75D-12 4.36D-07. Inverted reduced A of dimension 233 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17390 -11.17370 -11.17349 -11.17209 -11.16817 Alpha occ. eigenvalues -- -11.16785 -1.10990 -1.01766 -0.92865 -0.87978 Alpha occ. eigenvalues -- -0.81922 -0.71518 -0.66617 -0.61353 -0.60500 Alpha occ. eigenvalues -- -0.56909 -0.53899 -0.53824 -0.51146 -0.49309 Alpha occ. eigenvalues -- -0.45416 -0.27063 -0.24896 Alpha virt. eigenvalues -- 0.10713 0.11352 0.24320 0.29508 0.31153 Alpha virt. eigenvalues -- 0.31961 0.34931 0.35084 0.36329 0.36623 Alpha virt. eigenvalues -- 0.37142 0.39882 0.48490 0.50251 0.54397 Alpha virt. eigenvalues -- 0.57955 0.62442 0.82490 0.85928 0.95291 Alpha virt. eigenvalues -- 0.96750 0.98257 1.02412 1.02894 1.03625 Alpha virt. eigenvalues -- 1.05066 1.07011 1.11009 1.16298 1.23492 Alpha virt. eigenvalues -- 1.25085 1.25108 1.26141 1.31554 1.32218 Alpha virt. eigenvalues -- 1.35662 1.36576 1.36917 1.37612 1.38153 Alpha virt. eigenvalues -- 1.45321 1.45420 1.60259 1.62324 1.77651 Alpha virt. eigenvalues -- 1.78560 1.79121 2.06681 2.13684 2.38597 Alpha virt. eigenvalues -- 3.02333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281041 0.467637 -0.075022 -0.004822 -0.063640 0.031940 2 C 0.467637 5.841624 0.467637 -0.059158 -0.501775 -0.059158 3 C -0.075022 0.467637 5.281040 0.031941 -0.063640 -0.004821 4 C -0.004822 -0.059158 0.031941 5.257316 0.471377 -0.075321 5 C -0.063640 -0.501775 -0.063640 0.471377 5.853467 0.471377 6 C 0.031940 -0.059158 -0.004821 -0.075321 0.471377 5.257316 7 H 0.392077 -0.050303 0.002138 -0.000016 0.000636 -0.001717 8 H -0.044618 0.420332 -0.044617 0.001440 -0.039593 0.001440 9 H 0.001758 -0.037706 0.001758 -0.043903 0.419358 -0.043903 10 H -0.001133 0.001178 0.000146 0.000398 -0.051098 0.394597 11 H -0.001981 0.000499 -0.000022 0.001971 -0.047394 0.391014 12 H 0.396121 -0.054475 0.000004 0.000147 0.001246 -0.000916 13 H 0.002138 -0.050303 0.392077 -0.001717 0.000636 -0.000016 14 H 0.000004 -0.054475 0.396121 -0.000916 0.001246 0.000147 15 H 0.000146 0.001178 -0.001133 0.394597 -0.051099 0.000398 16 H -0.000022 0.000499 -0.001981 0.391014 -0.047394 0.001971 7 8 9 10 11 12 1 C 0.392077 -0.044618 0.001758 -0.001133 -0.001981 0.396121 2 C -0.050303 0.420332 -0.037706 0.001178 0.000499 -0.054475 3 C 0.002138 -0.044617 0.001758 0.000146 -0.000022 0.000004 4 C -0.000016 0.001440 -0.043903 0.000398 0.001971 0.000147 5 C 0.000636 -0.039593 0.419358 -0.051098 -0.047394 0.001246 6 C -0.001717 0.001440 -0.043903 0.394597 0.391014 -0.000916 7 H 0.470117 -0.001422 0.000111 0.000004 -0.000130 -0.025246 8 H -0.001422 0.485066 -0.020276 -0.000066 0.000114 0.002158 9 H 0.000111 -0.020276 0.479185 0.001974 -0.001235 -0.000071 10 H 0.000004 -0.000066 0.001974 0.467774 -0.025984 -0.000148 11 H -0.000130 0.000114 -0.001235 -0.025984 0.465926 0.000006 12 H -0.025246 0.002158 -0.000071 -0.000148 0.000006 0.472693 13 H -0.000057 -0.001422 0.000111 0.000001 -0.000001 0.000010 14 H 0.000010 0.002158 -0.000071 -0.000015 0.000001 0.001738 15 H 0.000001 -0.000066 0.001974 0.001433 0.000011 -0.000015 16 H -0.000001 0.000114 -0.001235 0.000011 -0.000046 0.000001 13 14 15 16 1 C 0.002138 0.000004 0.000146 -0.000022 2 C -0.050303 -0.054475 0.001178 0.000499 3 C 0.392077 0.396121 -0.001133 -0.001981 4 C -0.001717 -0.000916 0.394597 0.391014 5 C 0.000636 0.001246 -0.051099 -0.047394 6 C -0.000016 0.000147 0.000398 0.001971 7 H -0.000057 0.000010 0.000001 -0.000001 8 H -0.001422 0.002158 -0.000066 0.000114 9 H 0.000111 -0.000071 0.001974 -0.001235 10 H 0.000001 -0.000015 0.001433 0.000011 11 H -0.000001 0.000001 0.000011 -0.000046 12 H 0.000010 0.001738 -0.000015 0.000001 13 H 0.470118 -0.025247 0.000004 -0.000130 14 H -0.025247 0.472693 -0.000148 0.000006 15 H 0.000004 -0.000148 0.467774 -0.025984 16 H -0.000130 0.000006 -0.025984 0.465925 Mulliken atomic charges: 1 1 C -0.381625 2 C -0.333231 3 C -0.381625 4 C -0.364346 5 C -0.353709 6 C -0.364346 7 H 0.213797 8 H 0.239259 9 H 0.242174 10 H 0.210930 11 H 0.217250 12 H 0.206747 13 H 0.213796 14 H 0.206747 15 H 0.210930 16 H 0.217251 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038919 2 C -0.093972 3 C 0.038918 4 C 0.063835 5 C -0.111536 6 C 0.063835 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.039947 2 C -0.345717 3 C -1.039950 4 C -1.020400 5 C -0.388040 6 C -1.020402 7 H 0.564691 8 H 0.362895 9 H 0.361138 10 H 0.468498 11 H 0.572698 12 H 0.459324 13 H 0.564691 14 H 0.459326 15 H 0.468496 16 H 0.572698 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015932 2 C 0.017178 3 C -0.015933 4 C 0.020794 5 C -0.026902 6 C 0.020794 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 591.9421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0364 Y= 0.0000 Z= 0.3246 Tot= 0.3267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1701 YY= -36.8712 ZZ= -36.6130 XY= -0.0002 XZ= -0.1573 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2854 YY= 2.0136 ZZ= 2.2717 XY= -0.0002 XZ= -0.1573 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6135 YYY= 0.0000 ZZZ= -0.1958 XYY= 0.6499 XXY= -0.0001 XXZ= -5.9610 XZZ= -0.0138 YZZ= 0.0000 YYZ= 2.9727 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.1676 YYYY= -329.6458 ZZZZ= -91.1108 XXXY= -0.0033 XXXZ= -0.2524 YYYX= 0.0008 YYYZ= -0.0001 ZZZX= -0.3275 ZZZY= 0.0000 XXYY= -104.5971 XXZZ= -74.7566 YYZZ= -71.5494 XXYZ= 0.0000 YYXZ= -0.7316 ZZXY= -0.0001 N-N= 2.285966656844D+02 E-N=-9.951475302120D+02 KE= 2.310869355399D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.745 -0.001 105.831 0.099 0.000 48.360 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 0.033140778 -0.004982207 0.034780510 2 6 0.065922533 0.149000483 -0.008281976 3 6 -0.040844961 0.025725581 -0.001675479 4 6 -0.040772128 0.009513688 -0.003987472 5 6 -0.042345070 -0.155702209 -0.045211790 6 6 0.025211502 -0.017873092 0.028527138 7 1 -0.005088509 -0.015419702 -0.001429983 8 1 0.020977487 0.049266227 -0.001075164 9 1 -0.014454479 -0.050377952 -0.013099129 10 1 0.005572271 0.004267705 0.004625138 11 1 0.006965245 0.013064251 0.005649983 12 1 -0.002224388 -0.007783662 0.000425143 13 1 -0.005945820 -0.015064463 -0.001852611 14 1 -0.003942721 -0.007070722 -0.000421738 15 1 -0.003020878 0.007833997 0.000390958 16 1 0.000849136 0.015602077 0.002636472 ------------------------------------------------------------------- Cartesian Forces: Max 0.155702209 RMS 0.038186082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092768578 RMS 0.031491969 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.14378 -0.04538 -0.03380 -0.02179 0.01240 Eigenvalues --- 0.01379 0.01699 0.02438 0.02482 0.02625 Eigenvalues --- 0.02708 0.02840 0.03114 0.03229 0.03377 Eigenvalues --- 0.05669 0.05917 0.06081 0.06100 0.06199 Eigenvalues --- 0.07096 0.07438 0.07517 0.12898 0.13479 Eigenvalues --- 0.13681 0.13945 0.25905 0.35874 0.36382 Eigenvalues --- 0.37694 0.38061 0.38205 0.38244 0.38497 Eigenvalues --- 0.38735 0.38896 0.38905 0.38936 0.41092 Eigenvalues --- 0.45429 0.683331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D1 D6 D9 1 -0.57322 0.57322 0.17578 0.17577 0.17566 D2 D24 D27 D29 D25 1 0.17565 -0.16216 -0.16215 -0.16204 -0.16202 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06610 0.06610 0.00000 -0.14378 2 R2 0.00416 0.00416 -0.00078 -0.04538 3 R3 0.00346 0.00346 -0.01703 -0.03380 4 R4 -0.06610 -0.06610 0.00000 -0.02179 5 R5 0.00000 0.00000 0.00000 0.01240 6 R6 0.57322 0.57322 0.00000 0.01379 7 R7 -0.00416 -0.00416 -0.00144 0.01699 8 R8 -0.00346 -0.00346 -0.00739 0.02438 9 R9 -0.06603 -0.06603 0.00255 0.02482 10 R10 -0.00346 -0.00346 -0.00022 0.02625 11 R11 -0.00416 -0.00416 0.00000 0.02708 12 R12 0.06603 0.06603 0.00000 0.02840 13 R13 0.00000 0.00000 -0.01405 0.03114 14 R14 0.00346 0.00346 0.00622 0.03229 15 R15 0.00416 0.00416 0.00000 0.03377 16 R16 -0.57322 -0.57322 0.00000 0.05669 17 A1 -0.03692 -0.03692 0.00000 0.05917 18 A2 -0.03660 -0.03660 -0.00328 0.06081 19 A3 -0.02559 -0.02559 0.00583 0.06100 20 A4 0.00000 0.00000 0.00157 0.06199 21 A5 -0.01313 -0.01313 0.00000 0.07096 22 A6 0.01313 0.01313 0.00000 0.07438 23 A7 -0.11156 -0.11156 0.00450 0.07517 24 A8 0.03692 0.03692 0.00000 0.12898 25 A9 0.03660 0.03660 0.00000 0.13479 26 A10 -0.05016 -0.05016 -0.00615 0.13681 27 A11 -0.01680 -0.01680 -0.01543 0.13945 28 A12 0.02559 0.02559 0.00000 0.25905 29 A13 -0.11199 -0.11199 0.00058 0.35874 30 A14 0.00062 0.00062 0.02460 0.36382 31 A15 -0.03303 -0.03303 0.00000 0.37694 32 A16 0.01927 0.01927 0.00000 0.38061 33 A17 0.02019 0.02019 0.00000 0.38205 34 A18 0.02650 0.02650 -0.00016 0.38244 35 A19 0.00000 0.00000 -0.00149 0.38497 36 A20 0.01313 0.01313 -0.00025 0.38735 37 A21 -0.01313 -0.01313 0.00000 0.38896 38 A22 -0.01927 -0.01927 -0.00164 0.38905 39 A23 -0.02019 -0.02019 0.00000 0.38936 40 A24 -0.02650 -0.02650 0.00100 0.41092 41 A25 0.11156 0.11156 -0.02193 0.45429 42 A26 0.05016 0.05016 0.14069 0.68333 43 A27 0.01680 0.01680 0.000001000.00000 44 A28 0.11199 0.11199 0.000001000.00000 45 A29 -0.00062 -0.00062 0.000001000.00000 46 A30 0.03302 0.03302 0.000001000.00000 47 D1 0.17578 0.17578 0.000001000.00000 48 D2 0.17565 0.17565 0.000001000.00000 49 D3 -0.01949 -0.01949 0.000001000.00000 50 D4 -0.01962 -0.01962 0.000001000.00000 51 D5 0.05639 0.05639 0.000001000.00000 52 D6 0.17577 0.17577 0.000001000.00000 53 D7 -0.01949 -0.01949 0.000001000.00000 54 D8 0.05628 0.05628 0.000001000.00000 55 D9 0.17566 0.17566 0.000001000.00000 56 D10 -0.01960 -0.01960 0.000001000.00000 57 D11 -0.00004 -0.00004 0.000001000.00000 58 D12 -0.01495 -0.01495 0.000001000.00000 59 D13 -0.00149 -0.00149 0.000001000.00000 60 D14 0.01338 0.01338 0.000001000.00000 61 D15 -0.00153 -0.00153 0.000001000.00000 62 D16 0.01193 0.01193 0.000001000.00000 63 D17 0.00232 0.00232 0.000001000.00000 64 D18 -0.01259 -0.01259 0.000001000.00000 65 D19 0.00088 0.00088 0.000001000.00000 66 D20 -0.05650 -0.05650 0.000001000.00000 67 D21 -0.05636 -0.05636 0.000001000.00000 68 D22 0.00594 0.00594 0.000001000.00000 69 D23 0.00607 0.00607 0.000001000.00000 70 D24 -0.16216 -0.16216 0.000001000.00000 71 D25 -0.16202 -0.16202 0.000001000.00000 72 D26 0.00594 0.00594 0.000001000.00000 73 D27 -0.16215 -0.16215 0.000001000.00000 74 D28 0.00606 0.00606 0.000001000.00000 75 D29 -0.16204 -0.16204 0.000001000.00000 76 D30 0.05639 0.05639 0.000001000.00000 77 D31 0.05626 0.05626 0.000001000.00000 78 D32 -0.00004 -0.00004 0.000001000.00000 79 D33 -0.01495 -0.01495 0.000001000.00000 80 D34 -0.00148 -0.00148 0.000001000.00000 81 D35 0.01338 0.01338 0.000001000.00000 82 D36 -0.00153 -0.00153 0.000001000.00000 83 D37 0.01194 0.01194 0.000001000.00000 84 D38 0.00233 0.00233 0.000001000.00000 85 D39 -0.01259 -0.01259 0.000001000.00000 86 D40 0.00088 0.00088 0.000001000.00000 87 D41 -0.05649 -0.05649 0.000001000.00000 88 D42 -0.05638 -0.05638 0.000001000.00000 RFO step: Lambda0=5.079270338D-15 Lambda=-5.15250597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.04574187 RMS(Int)= 0.00240962 Iteration 2 RMS(Cart)= 0.00239297 RMS(Int)= 0.00100639 Iteration 3 RMS(Cart)= 0.00001295 RMS(Int)= 0.00100637 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00100637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67034 -0.06291 0.00000 -0.00596 -0.00759 2.66274 R2 2.03988 -0.00448 0.00000 -0.00242 -0.00242 2.03746 R3 2.04037 -0.00382 0.00000 -0.00008 -0.00008 2.04028 R4 2.67034 -0.06291 0.00000 -0.02335 -0.02455 2.64579 R5 2.03510 -0.02368 0.00000 -0.00634 -0.00634 2.02877 R6 4.51532 0.09277 0.00000 -0.01702 -0.01671 4.49862 R7 2.03988 -0.00448 0.00000 -0.00201 -0.00201 2.03787 R8 2.04037 -0.00382 0.00000 -0.00027 -0.00027 2.04010 R9 2.66818 -0.06578 0.00000 0.00464 0.00575 2.67393 R10 2.04037 -0.00419 0.00000 -0.00331 -0.00331 2.03705 R11 2.03988 -0.00486 0.00000 -0.00133 -0.00133 2.03855 R12 2.66818 -0.06578 0.00000 -0.01072 -0.00903 2.65916 R13 2.03510 -0.02401 0.00000 0.00776 0.00776 2.04286 R14 2.04037 -0.00419 0.00000 -0.00345 -0.00345 2.03692 R15 2.03988 -0.00486 0.00000 -0.00082 -0.00082 2.03906 R16 4.51532 0.09277 0.00000 -0.01657 -0.01687 4.49846 A1 2.08570 -0.00456 0.00000 0.02030 0.02037 2.10608 A2 2.06639 -0.00742 0.00000 -0.02251 -0.02227 2.04412 A3 1.99363 0.01023 0.00000 0.00409 0.00400 1.99763 A4 2.17748 0.04583 0.00000 -0.00247 -0.00243 2.17505 A5 2.05279 -0.02311 0.00000 0.01942 0.01935 2.07214 A6 2.05279 -0.02311 0.00000 -0.01718 -0.01726 2.03553 A7 1.43377 0.03842 0.00000 -0.02571 -0.02548 1.40829 A8 2.08570 -0.00456 0.00000 0.01482 0.01393 2.09962 A9 2.06639 -0.00742 0.00000 -0.00054 -0.00006 2.06633 A10 1.83074 0.01127 0.00000 -0.00826 -0.00826 1.82248 A11 1.94156 -0.04732 0.00000 0.00778 0.00782 1.94938 A12 1.99362 0.01023 0.00000 0.00072 0.00065 1.99427 A13 1.43513 0.04003 0.00000 0.06730 0.07116 1.50629 A14 1.89998 -0.04807 0.00000 -0.06248 -0.06280 1.83718 A15 1.79129 0.01048 0.00000 0.00025 -0.00225 1.78904 A16 2.10049 -0.00798 0.00000 -0.00812 -0.00799 2.09250 A17 2.11677 -0.00539 0.00000 -0.00674 -0.00734 2.10943 A18 1.97375 0.01098 0.00000 0.01118 0.01110 1.98485 A19 2.17736 0.04508 0.00000 -0.06904 -0.07078 2.10658 A20 2.05284 -0.02274 0.00000 0.05223 0.05144 2.10428 A21 2.05284 -0.02274 0.00000 0.01553 0.01503 2.06787 A22 2.10049 -0.00798 0.00000 0.01347 0.01319 2.11368 A23 2.11676 -0.00539 0.00000 -0.01423 -0.01503 2.10173 A24 1.97375 0.01098 0.00000 0.00766 0.00803 1.98178 A25 1.43377 0.03842 0.00000 0.01098 0.01046 1.44423 A26 1.83073 0.01127 0.00000 -0.01802 -0.01780 1.81293 A27 1.94156 -0.04732 0.00000 0.00492 0.00509 1.94665 A28 1.43513 0.04003 0.00000 0.03051 0.03527 1.47040 A29 1.89998 -0.04807 0.00000 -0.05781 -0.05942 1.84056 A30 1.79130 0.01048 0.00000 0.00991 0.00836 1.79966 D1 -2.65400 -0.02974 0.00000 -0.01484 -0.01502 -2.66902 D2 0.50521 -0.00311 0.00000 0.00146 0.00140 0.50661 D3 -0.08253 -0.02980 0.00000 -0.01013 -0.01009 -0.09263 D4 3.07668 -0.00317 0.00000 0.00618 0.00632 3.08301 D5 -1.83649 0.06383 0.00000 0.00290 0.00247 -1.83402 D6 2.65400 0.02974 0.00000 0.02671 0.02661 2.68060 D7 0.08254 0.02980 0.00000 -0.00177 -0.00190 0.08064 D8 1.28748 0.03720 0.00000 -0.01307 -0.01330 1.27418 D9 -0.50522 0.00311 0.00000 0.01074 0.01084 -0.49438 D10 -3.07668 0.00317 0.00000 -0.01774 -0.01767 -3.09435 D11 -0.00017 -0.00041 0.00000 -0.02942 -0.02776 -0.02793 D12 2.08531 0.00203 0.00000 -0.01906 -0.01881 2.06650 D13 -2.10205 -0.00180 0.00000 -0.03460 -0.03441 -2.13646 D14 2.06868 0.00348 0.00000 -0.01984 -0.01861 2.05007 D15 -2.12902 0.00592 0.00000 -0.00948 -0.00967 -2.13869 D16 -0.03320 0.00209 0.00000 -0.02503 -0.02526 -0.05846 D17 -2.05059 -0.00430 0.00000 -0.01978 -0.01866 -2.06925 D18 0.03489 -0.00187 0.00000 -0.00942 -0.00971 0.02518 D19 2.13071 -0.00570 0.00000 -0.02497 -0.02531 2.10541 D20 1.83569 -0.06439 0.00000 -0.10447 -0.10247 1.73322 D21 -1.28752 -0.03772 0.00000 -0.01979 -0.01801 -1.30553 D22 -0.03786 -0.03118 0.00000 -0.07012 -0.07014 -0.10800 D23 3.12211 -0.00452 0.00000 0.01457 0.01433 3.13644 D24 -2.70043 -0.02823 0.00000 -0.06407 -0.06292 -2.76335 D25 0.45954 -0.00156 0.00000 0.02061 0.02155 0.48109 D26 0.03786 0.03118 0.00000 0.05844 0.05820 0.09607 D27 2.70042 0.02823 0.00000 0.07740 0.07569 2.77611 D28 -3.12211 0.00452 0.00000 -0.02588 -0.02416 3.13692 D29 -0.45955 0.00156 0.00000 -0.00693 -0.00667 -0.46622 D30 1.83649 -0.06383 0.00000 0.00011 -0.00015 1.83634 D31 -1.28748 -0.03720 0.00000 0.01642 0.01626 -1.27121 D32 0.00016 0.00041 0.00000 0.06263 0.06207 0.06224 D33 -2.08532 -0.00203 0.00000 0.04088 0.04058 -2.04474 D34 2.10204 0.00180 0.00000 0.05327 0.05351 2.15555 D35 -2.06869 -0.00348 0.00000 0.03890 0.03859 -2.03010 D36 2.12901 -0.00592 0.00000 0.01714 0.01710 2.14611 D37 0.03318 -0.00209 0.00000 0.02953 0.03002 0.06321 D38 2.05058 0.00430 0.00000 0.04272 0.04227 2.09285 D39 -0.03490 0.00187 0.00000 0.02096 0.02078 -0.01412 D40 -2.13072 0.00570 0.00000 0.03335 0.03370 -2.09702 D41 -1.83569 0.06439 0.00000 0.10752 0.10616 -1.72953 D42 1.28753 0.03772 0.00000 0.02319 0.02380 1.31132 Item Value Threshold Converged? Maximum Force 0.092769 0.000450 NO RMS Force 0.031492 0.000300 NO Maximum Displacement 0.201830 0.001800 NO RMS Displacement 0.046622 0.001200 NO Predicted change in Energy=-2.705989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539834 1.927458 -0.824590 2 6 0 -0.806331 1.354699 0.233418 3 6 0 0.566288 1.081634 0.193373 4 6 0 -0.274081 -1.132940 -0.044400 5 6 0 -1.562175 -0.558155 0.067925 6 6 0 -2.336671 -0.301280 -1.078498 7 1 0 -2.431995 2.500205 -0.628445 8 1 0 -1.326682 1.074671 1.129737 9 1 0 -1.931994 -0.220827 1.026090 10 1 0 -2.006353 -0.614902 -2.055421 11 1 0 -3.407017 -0.188920 -1.000836 12 1 0 -0.982918 2.250381 -1.691339 13 1 0 1.142315 1.053895 1.104612 14 1 0 1.126167 1.391454 -0.676124 15 1 0 0.081931 -1.469998 -1.004426 16 1 0 0.178003 -1.645197 0.790421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409063 0.000000 3 C 2.487452 1.400090 0.000000 4 C 3.402479 2.559067 2.380566 0.000000 5 C 2.641089 2.063419 2.689795 1.414985 0.000000 6 C 2.380481 2.608702 3.457929 2.452610 1.407165 7 H 1.078176 2.167435 3.417226 4.265847 3.255010 8 H 2.142912 1.073577 2.111909 2.712953 1.961892 9 H 2.862505 2.092302 2.937896 2.174069 1.081035 10 H 2.862897 3.249333 3.814944 2.704319 2.170050 11 H 2.827806 3.266452 4.339077 3.408993 2.163799 12 H 1.079671 2.130286 2.705208 3.829063 3.364287 13 H 3.417434 2.155617 1.078394 2.847570 3.314769 14 H 2.723399 2.136157 1.079574 2.955052 3.403199 15 H 3.768975 3.209390 2.860096 1.077962 2.164366 16 H 4.280548 3.206017 2.818304 1.078755 2.175288 6 7 8 9 10 6 C 0.000000 7 H 2.839006 0.000000 8 H 2.790989 2.518942 0.000000 9 H 2.144651 3.223586 1.433687 0.000000 10 H 1.077891 3.452728 3.669038 3.107497 0.000000 11 H 1.079026 2.884569 3.234779 2.507018 1.804292 12 H 2.952828 1.814382 3.075538 3.793684 3.064282 13 H 4.325021 4.227410 2.469212 3.329033 4.762857 14 H 3.875370 3.727214 3.062344 3.853483 3.967443 15 H 2.687196 4.714203 3.607517 3.120789 2.489320 16 H 3.409187 5.099964 3.126802 2.556650 3.732524 11 12 13 14 15 11 H 0.000000 12 H 3.507597 0.000000 13 H 5.164680 3.710194 0.000000 14 H 4.811733 2.493322 1.812520 0.000000 15 H 3.716710 3.930264 3.455791 3.063677 0.000000 16 H 4.264002 4.762604 2.883351 3.503001 1.805934 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 0.880907 1.470482 -0.175550 2 6 0 0.975264 0.204607 0.436100 3 6 0 1.461004 -0.948323 -0.192438 4 6 0 -0.866228 -1.448909 -0.214757 5 6 0 -1.043594 -0.220893 0.465463 6 6 0 -1.438124 0.936032 -0.231662 7 1 0 0.924367 2.371344 0.415232 8 1 0 0.627014 0.091983 1.445360 9 1 0 -0.787801 -0.130129 1.511871 10 1 0 -1.698207 0.894811 -1.276892 11 1 0 -1.892470 1.761988 0.293373 12 1 0 1.289279 1.568140 -1.170228 13 1 0 1.900772 -1.741688 0.390751 14 1 0 1.859533 -0.858999 -1.191775 15 1 0 -1.129369 -1.528564 -1.257069 16 1 0 -0.908487 -2.386861 0.316441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3848784 3.8709828 2.4055734 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7694446087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.469035070 A.U. after 17 cycles Convg = 0.4625D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030425968 -0.007471320 0.028815000 2 6 0.056963247 0.130720102 -0.009292225 3 6 -0.032731351 0.018412644 -0.004038196 4 6 -0.040383567 0.007732347 0.008621537 5 6 -0.027092737 -0.133130499 -0.053211399 6 6 0.013163233 -0.010510691 0.032744662 7 1 -0.004373669 -0.014281258 0.000103640 8 1 0.015796509 0.040028843 -0.001197171 9 1 -0.009329656 -0.040736589 -0.012389542 10 1 0.005525116 0.002954213 0.005092400 11 1 0.005684401 0.012399274 0.003551074 12 1 -0.003405123 -0.006124380 -0.000408882 13 1 -0.005984494 -0.014089542 -0.001262990 14 1 -0.002858289 -0.006494811 -0.000036600 15 1 -0.003246782 0.006671028 0.000674639 16 1 0.001847193 0.013920637 0.002234051 ------------------------------------------------------------------- Cartesian Forces: Max 0.133130499 RMS 0.033197959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076004762 RMS 0.026775366 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.14372 -0.04092 -0.03117 -0.01602 0.01248 Eigenvalues --- 0.01383 0.01706 0.02429 0.02481 0.02625 Eigenvalues --- 0.02707 0.02839 0.03128 0.03229 0.03390 Eigenvalues --- 0.05667 0.05917 0.06087 0.06096 0.06200 Eigenvalues --- 0.07093 0.07435 0.07522 0.12870 0.13460 Eigenvalues --- 0.13770 0.14257 0.25893 0.35896 0.36384 Eigenvalues --- 0.37695 0.38061 0.38205 0.38244 0.38498 Eigenvalues --- 0.38736 0.38896 0.38906 0.38936 0.41097 Eigenvalues --- 0.45498 0.688901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D1 D2 D9 1 0.57189 -0.57187 -0.17775 -0.17713 -0.17694 D6 D24 D27 D25 D29 1 -0.17680 0.16329 0.16217 0.16212 0.16181 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06678 -0.06678 -0.00073 -0.14372 2 R2 0.00416 -0.00416 0.00391 -0.04092 3 R3 0.00346 -0.00346 -0.01634 -0.03117 4 R4 -0.06482 0.06482 0.00350 -0.01602 5 R5 0.00000 0.00000 -0.00024 0.01248 6 R6 0.57187 -0.57187 -0.00024 0.01383 7 R7 -0.00416 0.00416 -0.00195 0.01706 8 R8 -0.00346 0.00346 0.00706 0.02429 9 R9 -0.06694 0.06694 -0.00201 0.02481 10 R10 -0.00346 0.00346 0.00006 0.02625 11 R11 -0.00416 0.00416 -0.00014 0.02707 12 R12 0.06502 -0.06502 0.00017 0.02839 13 R13 0.00000 0.00000 -0.01365 0.03128 14 R14 0.00346 -0.00346 -0.00086 0.03229 15 R15 0.00416 -0.00416 0.00131 0.03390 16 R16 -0.57189 0.57189 -0.00001 0.05667 17 A1 -0.03616 0.03616 0.00022 0.05917 18 A2 -0.03743 0.03743 -0.00156 0.06087 19 A3 -0.02502 0.02502 0.00560 0.06096 20 A4 0.00028 -0.00028 0.00147 0.06200 21 A5 -0.01330 0.01330 -0.00010 0.07093 22 A6 0.01304 -0.01304 -0.00004 0.07435 23 A7 -0.10895 0.10895 -0.00380 0.07522 24 A8 0.03348 -0.03348 0.00001 0.12870 25 A9 0.03476 -0.03476 0.00033 0.13460 26 A10 -0.04784 0.04784 -0.00256 0.13770 27 A11 -0.01905 0.01905 -0.01264 0.14257 28 A12 0.02465 -0.02465 0.00001 0.25893 29 A13 -0.11315 0.11315 0.00214 0.35896 30 A14 -0.00117 0.00117 0.02089 0.36384 31 A15 -0.03159 0.03159 -0.00053 0.37695 32 A16 0.01784 -0.01784 0.00007 0.38061 33 A17 0.02434 -0.02434 0.00000 0.38205 34 A18 0.02598 -0.02598 -0.00025 0.38244 35 A19 -0.00054 0.00054 -0.00147 0.38498 36 A20 0.01336 -0.01336 -0.00037 0.38736 37 A21 -0.01285 0.01285 0.00011 0.38896 38 A22 -0.01573 0.01573 -0.00155 0.38906 39 A23 -0.02224 0.02224 -0.00006 0.38936 40 A24 -0.02565 0.02565 0.00161 0.41097 41 A25 0.11204 -0.11204 -0.01730 0.45498 42 A26 0.04645 -0.04645 0.11944 0.68890 43 A27 0.02015 -0.02015 0.000001000.00000 44 A28 0.11019 -0.11019 0.000001000.00000 45 A29 0.00042 -0.00042 0.000001000.00000 46 A30 0.03356 -0.03356 0.000001000.00000 47 D1 0.17775 -0.17775 0.000001000.00000 48 D2 0.17713 -0.17713 0.000001000.00000 49 D3 -0.01786 0.01786 0.000001000.00000 50 D4 -0.01848 0.01848 0.000001000.00000 51 D5 0.05831 -0.05831 0.000001000.00000 52 D6 0.17680 -0.17680 0.000001000.00000 53 D7 -0.01882 0.01882 0.000001000.00000 54 D8 0.05846 -0.05846 0.000001000.00000 55 D9 0.17694 -0.17694 0.000001000.00000 56 D10 -0.01868 0.01868 0.000001000.00000 57 D11 -0.00211 0.00211 0.000001000.00000 58 D12 -0.01509 0.01509 0.000001000.00000 59 D13 -0.00043 0.00043 0.000001000.00000 60 D14 0.01250 -0.01250 0.000001000.00000 61 D15 -0.00048 0.00048 0.000001000.00000 62 D16 0.01419 -0.01419 0.000001000.00000 63 D17 0.00036 -0.00036 0.000001000.00000 64 D18 -0.01262 0.01262 0.000001000.00000 65 D19 0.00205 -0.00205 0.000001000.00000 66 D20 -0.06039 0.06039 0.000001000.00000 67 D21 -0.05922 0.05922 0.000001000.00000 68 D22 0.00479 -0.00479 0.000001000.00000 69 D23 0.00595 -0.00595 0.000001000.00000 70 D24 -0.16329 0.16329 0.000001000.00000 71 D25 -0.16212 0.16212 0.000001000.00000 72 D26 0.00556 -0.00556 0.000001000.00000 73 D27 -0.16217 0.16217 0.000001000.00000 74 D28 0.00592 -0.00592 0.000001000.00000 75 D29 -0.16181 0.16181 0.000001000.00000 76 D30 0.05864 -0.05864 0.000001000.00000 77 D31 0.05803 -0.05803 0.000001000.00000 78 D32 -0.00189 0.00189 0.000001000.00000 79 D33 -0.01441 0.01441 0.000001000.00000 80 D34 -0.00089 0.00089 0.000001000.00000 81 D35 0.01186 -0.01186 0.000001000.00000 82 D36 -0.00067 0.00067 0.000001000.00000 83 D37 0.01285 -0.01285 0.000001000.00000 84 D38 0.00117 -0.00117 0.000001000.00000 85 D39 -0.01135 0.01135 0.000001000.00000 86 D40 0.00217 -0.00217 0.000001000.00000 87 D41 -0.05991 0.05991 0.000001000.00000 88 D42 -0.05955 0.05955 0.000001000.00000 RFO step: Lambda0=3.698460063D-06 Lambda=-4.64052358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.04619315 RMS(Int)= 0.00256581 Iteration 2 RMS(Cart)= 0.00256768 RMS(Int)= 0.00103061 Iteration 3 RMS(Cart)= 0.00001464 RMS(Int)= 0.00103058 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00103058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66274 -0.05304 0.00000 0.00395 0.00502 2.66777 R2 2.03746 -0.00395 0.00000 -0.00105 -0.00105 2.03641 R3 2.04028 -0.00326 0.00000 -0.00297 -0.00297 2.03731 R4 2.64579 -0.05205 0.00000 -0.00678 -0.00515 2.64063 R5 2.02877 -0.01910 0.00000 0.00668 0.00668 2.03545 R6 4.49862 0.07600 0.00000 -0.04246 -0.04266 4.45596 R7 2.03787 -0.00390 0.00000 -0.00076 -0.00076 2.03711 R8 2.04010 -0.00332 0.00000 -0.00313 -0.00313 2.03697 R9 2.67393 -0.05573 0.00000 -0.00338 -0.00498 2.66895 R10 2.03705 -0.00376 0.00000 -0.00052 -0.00052 2.03653 R11 2.03855 -0.00411 0.00000 -0.00185 -0.00185 2.03671 R12 2.65916 -0.05461 0.00000 -0.01304 -0.01409 2.64507 R13 2.04286 -0.02050 0.00000 -0.00493 -0.00493 2.03793 R14 2.03692 -0.00378 0.00000 -0.00067 -0.00067 2.03625 R15 2.03906 -0.00409 0.00000 -0.00152 -0.00152 2.03754 R16 4.49846 0.07512 0.00000 -0.04050 -0.04033 4.45813 A1 2.10608 -0.00391 0.00000 -0.00106 -0.00149 2.10459 A2 2.04412 -0.00597 0.00000 -0.00670 -0.00691 2.03721 A3 1.99763 0.00860 0.00000 0.00848 0.00843 2.00606 A4 2.17505 0.03913 0.00000 -0.07368 -0.07568 2.09937 A5 2.07214 -0.02023 0.00000 0.04863 0.04759 2.11972 A6 2.03553 -0.01954 0.00000 0.02242 0.02167 2.05720 A7 1.40829 0.03290 0.00000 0.03329 0.03823 1.44651 A8 2.09962 -0.00315 0.00000 -0.00557 -0.00644 2.09318 A9 2.06633 -0.00683 0.00000 0.00829 0.00794 2.07427 A10 1.82248 0.00793 0.00000 0.00454 0.00253 1.82501 A11 1.94938 -0.03988 0.00000 -0.05541 -0.05683 1.89255 A12 1.99427 0.00896 0.00000 0.00679 0.00704 2.00131 A13 1.50629 0.03624 0.00000 0.02061 0.02047 1.52676 A14 1.83718 -0.04270 0.00000 -0.00336 -0.00302 1.83416 A15 1.78904 0.00845 0.00000 -0.01221 -0.01244 1.77659 A16 2.09250 -0.00588 0.00000 -0.02417 -0.02406 2.06844 A17 2.10943 -0.00524 0.00000 0.01711 0.01712 2.12654 A18 1.98485 0.00915 0.00000 0.00448 0.00443 1.98928 A19 2.10658 0.03445 0.00000 -0.02621 -0.02665 2.07993 A20 2.10428 -0.01864 0.00000 0.02428 0.02399 2.12827 A21 2.06787 -0.01803 0.00000 -0.00203 -0.00221 2.06566 A22 2.11368 -0.00663 0.00000 -0.00848 -0.00805 2.10563 A23 2.10173 -0.00467 0.00000 0.01108 0.01043 2.11216 A24 1.98178 0.00946 0.00000 0.00288 0.00294 1.98472 A25 1.44423 0.03281 0.00000 0.05792 0.06201 1.50624 A26 1.81293 0.00816 0.00000 -0.00250 -0.00519 1.80774 A27 1.94665 -0.03986 0.00000 -0.05616 -0.05660 1.89004 A28 1.47040 0.03657 0.00000 -0.00479 -0.00417 1.46623 A29 1.84056 -0.04276 0.00000 -0.00172 -0.00195 1.83861 A30 1.79966 0.00835 0.00000 -0.00585 -0.00607 1.79360 D1 -2.66902 -0.02601 0.00000 -0.07437 -0.07303 -2.74205 D2 0.50661 -0.00215 0.00000 0.02059 0.02152 0.52813 D3 -0.09263 -0.02574 0.00000 -0.07038 -0.07036 -0.16298 D4 3.08301 -0.00188 0.00000 0.02458 0.02419 3.10719 D5 -1.83402 0.05397 0.00000 0.10621 0.10460 -1.72942 D6 2.68060 0.02609 0.00000 0.08193 0.08002 2.76062 D7 0.08064 0.02545 0.00000 0.06054 0.06022 0.14086 D8 1.27418 0.03052 0.00000 0.01358 0.01393 1.28811 D9 -0.49438 0.00264 0.00000 -0.01071 -0.01065 -0.50503 D10 -3.09435 0.00201 0.00000 -0.03210 -0.03045 -3.12479 D11 -0.02793 0.00038 0.00000 0.04772 0.04723 0.01930 D12 2.06650 0.00079 0.00000 0.02803 0.02768 2.09418 D13 -2.13646 -0.00269 0.00000 0.02633 0.02604 -2.11042 D14 2.05007 0.00345 0.00000 0.04852 0.04875 2.09882 D15 -2.13869 0.00387 0.00000 0.02883 0.02920 -2.10948 D16 -0.05846 0.00038 0.00000 0.02713 0.02756 -0.03090 D17 -2.06925 -0.00347 0.00000 0.02774 0.02746 -2.04178 D18 0.02518 -0.00306 0.00000 0.00805 0.00791 0.03310 D19 2.10541 -0.00654 0.00000 0.00635 0.00627 2.11168 D20 1.73322 -0.05826 0.00000 -0.02851 -0.02860 1.70462 D21 -1.30553 -0.03174 0.00000 0.01719 0.01733 -1.28820 D22 -0.10800 -0.02928 0.00000 -0.03432 -0.03428 -0.14228 D23 3.13644 -0.00275 0.00000 0.01138 0.01165 -3.13510 D24 -2.76335 -0.02709 0.00000 -0.02932 -0.02935 -2.79270 D25 0.48109 -0.00056 0.00000 0.01637 0.01658 0.49767 D26 0.09607 0.02902 0.00000 0.02463 0.02449 0.12056 D27 2.77611 0.02676 0.00000 0.03930 0.03894 2.81506 D28 3.13692 0.00292 0.00000 -0.01856 -0.01819 3.11873 D29 -0.46622 0.00066 0.00000 -0.00389 -0.00374 -0.46996 D30 1.83634 -0.05453 0.00000 -0.10502 -0.10325 1.73309 D31 -1.27121 -0.03067 0.00000 -0.01006 -0.00871 -1.27992 D32 0.06224 -0.00031 0.00000 -0.02038 -0.01889 0.04334 D33 -2.04474 -0.00099 0.00000 -0.01024 -0.00937 -2.05410 D34 2.15555 0.00275 0.00000 -0.01011 -0.00914 2.14641 D35 -2.03010 -0.00320 0.00000 -0.03156 -0.03126 -2.06137 D36 2.14611 -0.00387 0.00000 -0.02143 -0.02174 2.12437 D37 0.06321 -0.00014 0.00000 -0.02130 -0.02151 0.04170 D38 2.09285 0.00351 0.00000 -0.00874 -0.00832 2.08453 D39 -0.01412 0.00284 0.00000 0.00140 0.00120 -0.01292 D40 -2.09702 0.00657 0.00000 0.00152 0.00143 -2.09559 D41 -1.72953 0.05752 0.00000 0.02996 0.02962 -1.69991 D42 1.31132 0.03142 0.00000 -0.01323 -0.01307 1.29826 Item Value Threshold Converged? Maximum Force 0.076005 0.000450 NO RMS Force 0.026775 0.000300 NO Maximum Displacement 0.187233 0.001800 NO RMS Displacement 0.047217 0.001200 NO Predicted change in Energy=-2.354012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529312 1.898334 -0.797392 2 6 0 -0.811955 1.396338 0.310017 3 6 0 0.544627 1.084183 0.188086 4 6 0 -0.283073 -1.110702 -0.051760 5 6 0 -1.581183 -0.567647 0.069594 6 6 0 -2.321700 -0.304575 -1.088686 7 1 0 -2.428927 2.473699 -0.652784 8 1 0 -1.308592 1.133031 1.228816 9 1 0 -1.969615 -0.223602 1.014982 10 1 0 -1.957990 -0.612996 -2.054958 11 1 0 -3.391934 -0.180180 -1.047631 12 1 0 -0.952073 2.168060 -1.667071 13 1 0 1.168404 1.044223 1.066361 14 1 0 1.061081 1.354705 -0.718558 15 1 0 0.051326 -1.431899 -1.024600 16 1 0 0.199569 -1.618795 0.767082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411721 0.000000 3 C 2.436233 1.397362 0.000000 4 C 3.341164 2.587633 2.357993 0.000000 5 C 2.614463 2.122911 2.694745 1.412347 0.000000 6 C 2.359139 2.669982 3.431417 2.425088 1.399709 7 H 1.077619 2.168477 3.388191 4.220646 3.238871 8 H 2.177138 1.077113 2.126012 2.779551 2.076152 9 H 2.825099 2.112193 2.952198 2.183875 1.078427 10 H 2.841129 3.308160 3.764937 2.658168 2.158184 11 H 2.802178 3.314349 4.315336 3.394502 2.162670 12 H 1.078099 2.126985 2.618493 3.715786 3.300890 13 H 3.388327 2.148922 1.077990 2.828548 3.339446 14 H 2.647996 2.137279 1.077920 2.886105 3.361276 15 H 3.693304 3.244285 2.836305 1.077687 2.146923 16 H 4.219812 3.212961 2.785748 1.077778 2.182311 6 7 8 9 10 6 C 0.000000 7 H 2.814306 0.000000 8 H 2.909281 2.567676 0.000000 9 H 2.134465 3.204348 1.524182 0.000000 10 H 1.077538 3.422800 3.775380 3.094558 0.000000 11 H 1.078221 2.850678 3.353662 2.505843 1.805057 12 H 2.885191 1.817496 3.095893 3.734816 2.982716 13 H 4.317906 4.235523 2.483906 3.384847 4.718405 14 H 3.785949 3.665601 3.075184 3.831623 3.843514 15 H 2.627968 4.641509 3.675069 3.115137 2.401997 16 H 3.395269 5.066905 3.171797 2.591019 3.691965 11 12 13 14 15 11 H 0.000000 12 H 3.442507 0.000000 13 H 5.173472 3.637456 0.000000 14 H 4.721599 2.369390 1.814898 0.000000 15 H 3.663791 3.792003 3.427998 2.979670 0.000000 16 H 4.273370 4.646682 2.849540 3.433808 1.807494 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 0.775855 1.482935 -0.190797 2 6 0 1.014348 0.263881 0.480014 3 6 0 1.496571 -0.844046 -0.221827 4 6 0 -0.774935 -1.476507 -0.202159 5 6 0 -1.039764 -0.272155 0.486408 6 6 0 -1.493447 0.839489 -0.233038 7 1 0 0.764705 2.414102 0.351483 8 1 0 0.724434 0.121781 1.507598 9 1 0 -0.777273 -0.138497 1.523828 10 1 0 -1.745756 0.752414 -1.276995 11 1 0 -1.983348 1.661113 0.264448 12 1 0 1.126584 1.553335 -1.207817 13 1 0 2.003084 -1.636080 0.305611 14 1 0 1.805966 -0.716237 -1.246448 15 1 0 -1.055278 -1.547908 -1.240291 16 1 0 -0.734895 -2.425604 0.306976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4593011 3.8386936 2.4419059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1529957321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.491636437 A.U. after 16 cycles Convg = 0.4230D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020288181 -0.004840254 0.036207803 2 6 0.054182802 0.110821649 -0.025576634 3 6 -0.029492132 0.013318006 0.008248654 4 6 -0.035864730 0.007725896 0.010111043 5 6 -0.017467932 -0.115912585 -0.054301038 6 6 0.008893774 -0.005156775 0.028752186 7 1 -0.004364277 -0.012833596 -0.000627727 8 1 0.012415366 0.033033190 -0.003597335 9 1 -0.006105453 -0.033865682 -0.009886239 10 1 0.004158934 0.002459798 0.004470510 11 1 0.004964769 0.011323322 0.003727312 12 1 -0.003380663 -0.005147512 -0.000249312 13 1 -0.004289889 -0.013476201 -0.001506589 14 1 -0.003084708 -0.005270509 0.000243408 15 1 -0.001655058 0.005157157 0.001277120 16 1 0.000801015 0.012664097 0.002706838 ------------------------------------------------------------------- Cartesian Forces: Max 0.115912585 RMS 0.029302304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062187266 RMS 0.023279241 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.20811 -0.03846 -0.02672 -0.00097 0.01397 Eigenvalues --- 0.01712 0.02264 0.02394 0.02478 0.02623 Eigenvalues --- 0.02813 0.03024 0.03069 0.03242 0.03451 Eigenvalues --- 0.05824 0.05943 0.06085 0.06123 0.06198 Eigenvalues --- 0.07180 0.07437 0.07602 0.12981 0.13417 Eigenvalues --- 0.13778 0.15526 0.30545 0.35904 0.36364 Eigenvalues --- 0.37732 0.38061 0.38206 0.38244 0.38503 Eigenvalues --- 0.38736 0.38903 0.38906 0.38940 0.41089 Eigenvalues --- 0.45735 0.686451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R1 R4 R9 1 0.55029 -0.54812 0.22980 -0.22829 -0.22795 R12 A25 A7 D1 D24 1 0.22588 0.11932 -0.11789 0.10964 -0.10788 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06732 0.22980 0.00001 -0.20811 2 R2 0.00416 -0.00198 -0.01056 -0.03846 3 R3 0.00346 -0.00360 0.02909 -0.02672 4 R4 -0.06415 -0.22829 -0.01724 -0.00097 5 R5 0.00000 -0.00040 -0.00074 0.01397 6 R6 0.57008 0.55029 0.00406 0.01712 7 R7 -0.00416 0.00196 -0.00019 0.02264 8 R8 -0.00346 0.00375 -0.01558 0.02394 9 R9 -0.06734 -0.22795 -0.00266 0.02478 10 R10 -0.00346 0.00355 0.00007 0.02623 11 R11 -0.00416 0.00189 0.00026 0.02813 12 R12 0.06416 0.22588 0.02127 0.03024 13 R13 0.00000 0.00033 -0.00903 0.03069 14 R14 0.00346 -0.00362 0.00524 0.03242 15 R15 0.00416 -0.00187 -0.00635 0.03451 16 R16 -0.57014 -0.54812 0.00039 0.05824 17 A1 -0.03970 -0.03190 0.00097 0.05943 18 A2 -0.03619 -0.04185 -0.00184 0.06085 19 A3 -0.02335 0.00739 0.01032 0.06123 20 A4 0.00062 0.00281 0.00143 0.06198 21 A5 -0.01374 -0.00766 -0.00026 0.07180 22 A6 0.01320 0.00516 -0.00078 0.07437 23 A7 -0.10688 -0.11789 0.00702 0.07602 24 A8 0.03550 0.03145 0.00002 0.12981 25 A9 0.03148 0.03728 0.00141 0.13417 26 A10 -0.04773 0.02100 0.00019 0.13778 27 A11 -0.02128 -0.01774 -0.02197 0.15526 28 A12 0.02263 -0.00868 -0.00046 0.30545 29 A13 -0.11271 -0.10505 0.00397 0.35904 30 A14 -0.00528 -0.02229 0.03733 0.36364 31 A15 -0.02804 0.01468 -0.00212 0.37732 32 A16 0.01853 0.03191 0.00023 0.38061 33 A17 0.02454 0.02970 0.00008 0.38206 34 A18 0.02610 -0.00668 -0.00040 0.38244 35 A19 -0.00082 0.00000 -0.00311 0.38503 36 A20 0.01389 0.01178 -0.00057 0.38736 37 A21 -0.01317 -0.01182 -0.00050 0.38903 38 A22 -0.01473 -0.02689 -0.00290 0.38906 39 A23 -0.02109 -0.02947 -0.00014 0.38940 40 A24 -0.02549 0.00759 0.00260 0.41089 41 A25 0.11191 0.11932 -0.02814 0.45735 42 A26 0.04522 -0.02326 0.20661 0.68645 43 A27 0.02321 0.02291 0.000001000.00000 44 A28 0.10789 0.10194 0.000001000.00000 45 A29 0.00384 0.01874 0.000001000.00000 46 A30 0.03145 -0.01205 0.000001000.00000 47 D1 0.17904 0.10964 0.000001000.00000 48 D2 0.17738 0.10643 0.000001000.00000 49 D3 -0.01631 -0.01384 0.000001000.00000 50 D4 -0.01797 -0.01704 0.000001000.00000 51 D5 0.06250 0.06335 0.000001000.00000 52 D6 0.17757 0.10531 0.000001000.00000 53 D7 -0.01806 -0.01886 0.000001000.00000 54 D8 0.06218 0.06552 0.000001000.00000 55 D9 0.17725 0.10749 0.000001000.00000 56 D10 -0.01838 -0.01669 0.000001000.00000 57 D11 -0.00086 0.00189 0.000001000.00000 58 D12 -0.01406 0.00310 0.000001000.00000 59 D13 0.00085 -0.00672 0.000001000.00000 60 D14 0.01138 0.00756 0.000001000.00000 61 D15 -0.00183 0.00878 0.000001000.00000 62 D16 0.01308 -0.00105 0.000001000.00000 63 D17 -0.00003 -0.00011 0.000001000.00000 64 D18 -0.01323 0.00111 0.000001000.00000 65 D19 0.00168 -0.00872 0.000001000.00000 66 D20 -0.06373 -0.06214 0.000001000.00000 67 D21 -0.06174 -0.06080 0.000001000.00000 68 D22 0.00253 0.01789 0.000001000.00000 69 D23 0.00451 0.01924 0.000001000.00000 70 D24 -0.16518 -0.10788 0.000001000.00000 71 D25 -0.16319 -0.10654 0.000001000.00000 72 D26 0.00411 0.01948 0.000001000.00000 73 D27 -0.16311 -0.10668 0.000001000.00000 74 D28 0.00448 0.02017 0.000001000.00000 75 D29 -0.16275 -0.10599 0.000001000.00000 76 D30 0.06313 0.06846 0.000001000.00000 77 D31 0.06147 0.06525 0.000001000.00000 78 D32 -0.00022 0.00430 0.000001000.00000 79 D33 -0.01275 0.00535 0.000001000.00000 80 D34 0.00021 -0.00556 0.000001000.00000 81 D35 0.01054 0.00985 0.000001000.00000 82 D36 -0.00199 0.01090 0.000001000.00000 83 D37 0.01097 -0.00001 0.000001000.00000 84 D38 0.00154 0.00255 0.000001000.00000 85 D39 -0.01099 0.00360 0.000001000.00000 86 D40 0.00198 -0.00730 0.000001000.00000 87 D41 -0.06280 -0.06076 0.000001000.00000 88 D42 -0.06243 -0.06007 0.000001000.00000 RFO step: Lambda0=4.581266477D-10 Lambda=-8.91964404D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.04855606 RMS(Int)= 0.00224021 Iteration 2 RMS(Cart)= 0.00237065 RMS(Int)= 0.00094600 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00094598 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00094598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66777 -0.04593 0.00000 -0.02852 -0.02937 2.63839 R2 2.03641 -0.00329 0.00000 -0.00221 -0.00221 2.03419 R3 2.03731 -0.00290 0.00000 -0.00120 -0.00120 2.03612 R4 2.64063 -0.04257 0.00000 -0.00509 -0.00652 2.63411 R5 2.03545 -0.01687 0.00000 -0.00304 -0.00304 2.03241 R6 4.45596 0.06219 0.00000 -0.03628 -0.03651 4.41945 R7 2.03711 -0.00321 0.00000 -0.00279 -0.00279 2.03432 R8 2.03697 -0.00301 0.00000 -0.00117 -0.00117 2.03580 R9 2.66895 -0.04787 0.00000 -0.01580 -0.01434 2.65461 R10 2.03653 -0.00320 0.00000 -0.00323 -0.00323 2.03330 R11 2.03671 -0.00355 0.00000 -0.00146 -0.00146 2.03524 R12 2.64507 -0.04517 0.00000 0.00652 0.00729 2.65235 R13 2.03793 -0.01727 0.00000 0.00468 0.00468 2.04261 R14 2.03625 -0.00331 0.00000 -0.00332 -0.00332 2.03294 R15 2.03754 -0.00348 0.00000 -0.00218 -0.00218 2.03536 R16 4.45813 0.06162 0.00000 -0.03965 -0.03940 4.41873 A1 2.10459 -0.00407 0.00000 0.00681 0.00598 2.11056 A2 2.03721 -0.00367 0.00000 0.00578 0.00623 2.04343 A3 2.00606 0.00690 0.00000 0.00124 0.00116 2.00722 A4 2.09937 0.03418 0.00000 -0.00930 -0.00901 2.09036 A5 2.11972 -0.01957 0.00000 -0.01990 -0.02039 2.09933 A6 2.05720 -0.01699 0.00000 0.02436 0.02372 2.08092 A7 1.44651 0.03162 0.00000 0.03381 0.03343 1.47995 A8 2.09318 -0.00256 0.00000 0.01766 0.01781 2.11100 A9 2.07427 -0.00597 0.00000 -0.02292 -0.02256 2.05171 A10 1.82501 0.00547 0.00000 -0.02313 -0.02334 1.80167 A11 1.89255 -0.03616 0.00000 -0.01385 -0.01355 1.87900 A12 2.00131 0.00769 0.00000 0.00725 0.00692 2.00823 A13 1.52676 0.03154 0.00000 0.03767 0.04183 1.56859 A14 1.83416 -0.03678 0.00000 -0.05493 -0.05637 1.77779 A15 1.77659 0.00658 0.00000 0.00455 0.00307 1.77966 A16 2.06844 -0.00434 0.00000 0.01039 0.01031 2.07875 A17 2.12654 -0.00506 0.00000 -0.01200 -0.01266 2.11389 A18 1.98928 0.00766 0.00000 0.00637 0.00652 1.99580 A19 2.07993 0.03271 0.00000 -0.05647 -0.05840 2.02153 A20 2.12827 -0.01900 0.00000 0.00033 -0.00018 2.12809 A21 2.06566 -0.01656 0.00000 0.04435 0.04297 2.10863 A22 2.10563 -0.00656 0.00000 -0.01783 -0.01753 2.08810 A23 2.11216 -0.00350 0.00000 0.00065 0.00064 2.11280 A24 1.98472 0.00835 0.00000 0.01269 0.01202 1.99674 A25 1.50624 0.02987 0.00000 -0.00887 -0.00840 1.49784 A26 1.80774 0.00670 0.00000 -0.00419 -0.00438 1.80336 A27 1.89004 -0.03616 0.00000 -0.01160 -0.01164 1.87840 A28 1.46623 0.03336 0.00000 0.08140 0.08440 1.55063 A29 1.83861 -0.03687 0.00000 -0.05987 -0.05971 1.77890 A30 1.79360 0.00546 0.00000 -0.01434 -0.01700 1.77659 D1 -2.74205 -0.02481 0.00000 -0.04772 -0.04735 -2.78939 D2 0.52813 -0.00146 0.00000 -0.00459 -0.00486 0.52327 D3 -0.16298 -0.02419 0.00000 -0.02114 -0.02084 -0.18382 D4 3.10719 -0.00084 0.00000 0.02199 0.02165 3.12884 D5 -1.72942 0.04851 0.00000 0.02847 0.02892 -1.70050 D6 2.76062 0.02444 0.00000 0.03611 0.03632 2.79695 D7 0.14086 0.02398 0.00000 0.02993 0.02998 0.17084 D8 1.28811 0.02562 0.00000 -0.01625 -0.01628 1.27183 D9 -0.50503 0.00155 0.00000 -0.00861 -0.00888 -0.51391 D10 -3.12479 0.00109 0.00000 -0.01479 -0.01522 -3.14001 D11 0.01930 -0.00065 0.00000 -0.04532 -0.04452 -0.02522 D12 2.09418 0.00016 0.00000 -0.02923 -0.02900 2.06518 D13 -2.11042 -0.00288 0.00000 -0.04162 -0.04161 -2.15203 D14 2.09882 0.00392 0.00000 -0.01941 -0.01911 2.07971 D15 -2.10948 0.00473 0.00000 -0.00332 -0.00359 -2.11307 D16 -0.03090 0.00169 0.00000 -0.01571 -0.01619 -0.04709 D17 -2.04178 -0.00288 0.00000 -0.03116 -0.03051 -2.07230 D18 0.03310 -0.00207 0.00000 -0.01508 -0.01499 0.01811 D19 2.11168 -0.00511 0.00000 -0.02746 -0.02760 2.08409 D20 1.70462 -0.05098 0.00000 -0.10607 -0.10465 1.59997 D21 -1.28820 -0.02715 0.00000 -0.01619 -0.01701 -1.30521 D22 -0.14228 -0.02588 0.00000 -0.06519 -0.06472 -0.20701 D23 -3.13510 -0.00205 0.00000 0.02468 0.02291 -3.11219 D24 -2.79270 -0.02393 0.00000 -0.07820 -0.07646 -2.86916 D25 0.49767 -0.00010 0.00000 0.01167 0.01118 0.50885 D26 0.12056 0.02573 0.00000 0.07396 0.07387 0.19443 D27 2.81506 0.02331 0.00000 0.06528 0.06429 2.87934 D28 3.11873 0.00235 0.00000 -0.01607 -0.01628 3.10245 D29 -0.46996 -0.00007 0.00000 -0.02475 -0.02586 -0.49582 D30 1.73309 -0.04999 0.00000 -0.03811 -0.03765 1.69544 D31 -1.27992 -0.02664 0.00000 0.00502 0.00483 -1.27508 D32 0.04334 -0.00068 0.00000 0.01084 0.00899 0.05233 D33 -2.05410 -0.00103 0.00000 0.01075 0.01056 -2.04355 D34 2.14641 0.00250 0.00000 0.02771 0.02693 2.17334 D35 -2.06137 -0.00418 0.00000 0.00625 0.00510 -2.05627 D36 2.12437 -0.00453 0.00000 0.00616 0.00667 2.13104 D37 0.04170 -0.00100 0.00000 0.02312 0.02304 0.06474 D38 2.08453 0.00208 0.00000 0.01284 0.01177 2.09630 D39 -0.01292 0.00173 0.00000 0.01276 0.01334 0.00042 D40 -2.09559 0.00526 0.00000 0.02971 0.02971 -2.06588 D41 -1.69991 0.04939 0.00000 0.09676 0.09529 -1.60462 D42 1.29826 0.02601 0.00000 0.00674 0.00514 1.30340 Item Value Threshold Converged? Maximum Force 0.062187 0.000450 NO RMS Force 0.023279 0.000300 NO Maximum Displacement 0.203765 0.001800 NO RMS Displacement 0.049123 0.001200 NO Predicted change in Energy=-2.737584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517728 1.905930 -0.809743 2 6 0 -0.821324 1.427289 0.301669 3 6 0 0.520941 1.072567 0.177245 4 6 0 -0.296571 -1.106458 -0.052782 5 6 0 -1.606576 -0.630006 0.121063 6 6 0 -2.293215 -0.286471 -1.053888 7 1 0 -2.422325 2.477366 -0.691806 8 1 0 -1.347437 1.182479 1.207199 9 1 0 -1.982494 -0.331430 1.089509 10 1 0 -1.883298 -0.562093 -2.009561 11 1 0 -3.360790 -0.143805 -1.052000 12 1 0 -0.938057 2.146368 -1.685588 13 1 0 1.158591 1.006427 1.042062 14 1 0 1.022007 1.332192 -0.740416 15 1 0 0.039223 -1.365384 -1.041685 16 1 0 0.217706 -1.622794 0.740220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.413465 1.393911 0.000000 4 C 3.337469 2.611681 2.338673 0.000000 5 C 2.702825 2.209457 2.725480 1.404757 0.000000 6 C 2.338292 2.634572 3.358890 2.379323 1.403566 7 H 1.076449 2.157048 3.375133 4.215563 3.313903 8 H 2.149520 1.075505 2.136288 2.816222 2.128836 9 H 2.971354 2.249911 3.011747 2.178953 1.080902 10 H 2.768455 3.229119 3.637938 2.577405 2.149591 11 H 2.767125 3.278665 4.249522 3.363714 2.165578 12 H 1.077466 2.116576 2.598437 3.695733 3.379224 13 H 3.376533 2.155313 1.076513 2.789349 3.342500 14 H 2.604656 2.119635 1.077299 2.856309 3.391432 15 H 3.630343 3.216235 2.767931 1.075978 2.145092 16 H 4.226821 3.251910 2.770174 1.077004 2.167255 6 7 8 9 10 6 C 0.000000 7 H 2.790441 0.000000 8 H 2.857415 2.537387 0.000000 9 H 2.166268 3.354976 1.645924 0.000000 10 H 1.075783 3.356387 3.698407 3.109225 0.000000 11 H 1.077067 2.807310 3.304027 2.553617 1.809660 12 H 2.855556 1.816649 3.076507 3.864129 2.886901 13 H 4.240230 4.241806 2.517627 3.414459 4.585384 14 H 3.702570 3.630042 3.070811 3.891438 3.693215 15 H 2.569916 4.576938 3.670410 3.114224 2.297422 16 H 3.362931 5.082497 3.246121 2.574977 3.619475 11 12 13 14 15 11 H 0.000000 12 H 3.393517 0.000000 13 H 5.112038 3.624290 0.000000 14 H 4.635143 2.323378 1.817142 0.000000 15 H 3.612818 3.701634 3.349697 2.886787 0.000000 16 H 4.266743 4.628922 2.808768 3.401636 1.809226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102066 1.272632 -0.186265 2 6 0 1.062020 0.055080 0.495847 3 6 0 1.257412 -1.135779 -0.201766 4 6 0 -1.078100 -1.253956 -0.230234 5 6 0 -1.144382 -0.060468 0.507693 6 6 0 -1.230502 1.120429 -0.246006 7 1 0 1.277078 2.195658 0.339222 8 1 0 0.728139 0.016508 1.517487 9 1 0 -0.916533 -0.027927 1.563807 10 1 0 -1.422563 1.064129 -1.303007 11 1 0 -1.523544 2.050860 0.210609 12 1 0 1.456406 1.253481 -1.203619 13 1 0 1.543459 -2.037686 0.311675 14 1 0 1.593554 -1.065765 -1.222882 15 1 0 -1.287923 -1.229276 -1.285266 16 1 0 -1.259153 -2.207606 0.236358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5022235 3.8158824 2.4628395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4103890375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.517557789 A.U. after 15 cycles Convg = 0.6346D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010880371 -0.005586556 0.026172105 2 6 0.047653095 0.087080213 -0.022781535 3 6 -0.025391759 0.008358183 0.008140094 4 6 -0.026072964 0.004997793 0.019758041 5 6 -0.006396247 -0.085355549 -0.059790355 6 6 -0.000104511 -0.002760658 0.032468508 7 1 -0.004409796 -0.011444528 -0.000478056 8 1 0.010351930 0.025073734 -0.002053005 9 1 -0.004343335 -0.025786148 -0.010570983 10 1 0.002342544 0.001704474 0.003457957 11 1 0.003822670 0.009559968 0.002779378 12 1 -0.003400277 -0.004153210 -0.000619338 13 1 -0.004524116 -0.011301128 -0.000649956 14 1 -0.000814162 -0.004937995 0.000741841 15 1 -0.001861940 0.003884475 0.001278940 16 1 0.002268498 0.010666932 0.002146363 ------------------------------------------------------------------- Cartesian Forces: Max 0.087080213 RMS 0.023810903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044644545 RMS 0.018352054 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.20803 -0.03461 -0.00924 0.00769 0.01553 Eigenvalues --- 0.01717 0.02263 0.02301 0.02473 0.02621 Eigenvalues --- 0.02811 0.02991 0.03060 0.03268 0.03569 Eigenvalues --- 0.05822 0.05943 0.06087 0.06191 0.06330 Eigenvalues --- 0.07164 0.07434 0.07702 0.12755 0.13332 Eigenvalues --- 0.13828 0.17124 0.30494 0.35916 0.36274 Eigenvalues --- 0.37752 0.38059 0.38206 0.38244 0.38505 Eigenvalues --- 0.38736 0.38904 0.38908 0.38939 0.41097 Eigenvalues --- 0.46257 0.675911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R12 1 0.55073 -0.54960 -0.22945 0.22894 0.22704 R9 A7 A25 D1 D9 1 -0.22695 -0.11656 0.11477 0.10887 0.10758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06569 0.22894 0.00023 -0.20803 2 R2 0.00416 -0.00198 -0.01322 -0.03461 3 R3 0.00346 -0.00361 0.01962 -0.00924 4 R4 -0.06496 -0.22945 -0.02385 0.00769 5 R5 0.00000 -0.00040 0.00907 0.01553 6 R6 0.56903 0.55073 0.00015 0.01717 7 R7 -0.00416 0.00195 0.00029 0.02263 8 R8 -0.00346 0.00374 -0.01686 0.02301 9 R9 -0.06653 -0.22695 -0.00097 0.02473 10 R10 -0.00346 0.00354 -0.00003 0.02621 11 R11 -0.00416 0.00189 -0.00003 0.02811 12 R12 0.06582 0.22704 0.02005 0.02991 13 R13 0.00000 0.00039 0.00379 0.03060 14 R14 0.00346 -0.00363 -0.00570 0.03268 15 R15 0.00416 -0.00187 0.00929 0.03569 16 R16 -0.56904 -0.54960 0.00011 0.05822 17 A1 -0.03743 -0.03039 0.00012 0.05943 18 A2 -0.03388 -0.03907 0.00188 0.06087 19 A3 -0.02211 0.00763 0.00125 0.06191 20 A4 -0.00016 0.00190 -0.01120 0.06330 21 A5 -0.01384 -0.00759 0.00041 0.07164 22 A6 0.01402 0.00596 -0.00042 0.07434 23 A7 -0.10741 -0.11656 -0.00839 0.07702 24 A8 0.03565 0.03066 -0.00005 0.12755 25 A9 0.03212 0.03706 0.00042 0.13332 26 A10 -0.04474 0.02210 -0.00288 0.13828 27 A11 -0.02454 -0.02063 -0.01861 0.17124 28 A12 0.02142 -0.00852 -0.00037 0.30494 29 A13 -0.11040 -0.10024 0.00560 0.35916 30 A14 -0.00623 -0.02403 0.03101 0.36274 31 A15 -0.02897 0.01254 0.00035 0.37752 32 A16 0.01548 0.02932 -0.00005 0.38059 33 A17 0.02667 0.02995 0.00001 0.38206 34 A18 0.02542 -0.00622 -0.00049 0.38244 35 A19 0.00008 -0.00021 -0.00281 0.38505 36 A20 0.01390 0.01197 -0.00067 0.38736 37 A21 -0.01402 -0.01187 -0.00196 0.38904 38 A22 -0.01401 -0.02683 -0.00117 0.38908 39 A23 -0.02502 -0.03040 -0.00001 0.38939 40 A24 -0.02487 0.00699 -0.00341 0.41097 41 A25 0.10866 0.11477 -0.01921 0.46257 42 A26 0.04445 -0.02261 0.16020 0.67591 43 A27 0.02500 0.02392 0.000001000.00000 44 A28 0.10925 0.10126 0.000001000.00000 45 A29 0.00581 0.02129 0.000001000.00000 46 A30 0.02964 -0.01193 0.000001000.00000 47 D1 0.17965 0.10887 0.000001000.00000 48 D2 0.17810 0.10647 0.000001000.00000 49 D3 -0.01585 -0.01391 0.000001000.00000 50 D4 -0.01741 -0.01632 0.000001000.00000 51 D5 0.06485 0.06424 0.000001000.00000 52 D6 0.17950 0.10652 0.000001000.00000 53 D7 -0.01639 -0.01700 0.000001000.00000 54 D8 0.06367 0.06529 0.000001000.00000 55 D9 0.17831 0.10758 0.000001000.00000 56 D10 -0.01757 -0.01595 0.000001000.00000 57 D11 -0.00184 0.00023 0.000001000.00000 58 D12 -0.01322 0.00344 0.000001000.00000 59 D13 0.00183 -0.00737 0.000001000.00000 60 D14 0.00977 0.00693 0.000001000.00000 61 D15 -0.00162 0.01013 0.000001000.00000 62 D16 0.01343 -0.00068 0.000001000.00000 63 D17 -0.00066 -0.00118 0.000001000.00000 64 D18 -0.01205 0.00202 0.000001000.00000 65 D19 0.00300 -0.00879 0.000001000.00000 66 D20 -0.06605 -0.06441 0.000001000.00000 67 D21 -0.06382 -0.06217 0.000001000.00000 68 D22 0.00224 0.01676 0.000001000.00000 69 D23 0.00448 0.01900 0.000001000.00000 70 D24 -0.16482 -0.10751 0.000001000.00000 71 D25 -0.16259 -0.10526 0.000001000.00000 72 D26 0.00273 0.01814 0.000001000.00000 73 D27 -0.16455 -0.10665 0.000001000.00000 74 D28 0.00458 0.01938 0.000001000.00000 75 D29 -0.16270 -0.10541 0.000001000.00000 76 D30 0.06516 0.06857 0.000001000.00000 77 D31 0.06361 0.06617 0.000001000.00000 78 D32 -0.00099 0.00374 0.000001000.00000 79 D33 -0.01257 0.00565 0.000001000.00000 80 D34 0.00181 -0.00518 0.000001000.00000 81 D35 0.00981 0.00964 0.000001000.00000 82 D36 -0.00177 0.01155 0.000001000.00000 83 D37 0.01261 0.00072 0.000001000.00000 84 D38 0.00008 0.00122 0.000001000.00000 85 D39 -0.01150 0.00313 0.000001000.00000 86 D40 0.00288 -0.00770 0.000001000.00000 87 D41 -0.06573 -0.06216 0.000001000.00000 88 D42 -0.06389 -0.06092 0.000001000.00000 RFO step: Lambda0=2.450020215D-07 Lambda=-6.88828975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.04037437 RMS(Int)= 0.00167292 Iteration 2 RMS(Cart)= 0.00172654 RMS(Int)= 0.00075433 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00075432 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63839 -0.03124 0.00000 0.00276 0.00367 2.64206 R2 2.03419 -0.00242 0.00000 -0.00135 -0.00135 2.03284 R3 2.03612 -0.00225 0.00000 -0.00317 -0.00317 2.03295 R4 2.63411 -0.03149 0.00000 -0.00190 -0.00092 2.63319 R5 2.03241 -0.01250 0.00000 0.00715 0.00715 2.03956 R6 4.41945 0.04464 0.00000 -0.05767 -0.05772 4.36173 R7 2.03432 -0.00251 0.00000 -0.00141 -0.00141 2.03291 R8 2.03580 -0.00220 0.00000 -0.00308 -0.00308 2.03272 R9 2.65461 -0.03440 0.00000 -0.01372 -0.01470 2.63990 R10 2.03330 -0.00269 0.00000 -0.00067 -0.00067 2.03263 R11 2.03524 -0.00245 0.00000 -0.00221 -0.00221 2.03303 R12 2.65235 -0.03487 0.00000 -0.01699 -0.01788 2.63447 R13 2.04261 -0.01508 0.00000 -0.00564 -0.00564 2.03697 R14 2.03294 -0.00262 0.00000 -0.00058 -0.00058 2.03235 R15 2.03536 -0.00252 0.00000 -0.00224 -0.00224 2.03313 R16 4.41873 0.04420 0.00000 -0.05859 -0.05854 4.36019 A1 2.11056 -0.00338 0.00000 -0.00706 -0.00703 2.10353 A2 2.04343 -0.00225 0.00000 0.00514 0.00572 2.04915 A3 2.00722 0.00552 0.00000 0.00853 0.00759 2.01481 A4 2.09036 0.03114 0.00000 -0.04010 -0.04212 2.04823 A5 2.09933 -0.01747 0.00000 0.01652 0.01561 2.11494 A6 2.08092 -0.01623 0.00000 0.01010 0.00932 2.09024 A7 1.47995 0.02547 0.00000 0.05802 0.06080 1.54075 A8 2.11100 -0.00299 0.00000 -0.00790 -0.00792 2.10308 A9 2.05171 -0.00304 0.00000 0.00895 0.00945 2.06116 A10 1.80167 0.00352 0.00000 -0.01314 -0.01463 1.78704 A11 1.87900 -0.02919 0.00000 -0.06319 -0.06422 1.81478 A12 2.00823 0.00566 0.00000 0.00807 0.00716 2.01539 A13 1.56859 0.02567 0.00000 0.01491 0.01446 1.58305 A14 1.77779 -0.02934 0.00000 -0.00512 -0.00497 1.77282 A15 1.77966 0.00409 0.00000 -0.01697 -0.01681 1.76286 A16 2.07875 -0.00370 0.00000 -0.01537 -0.01490 2.06385 A17 2.11389 -0.00296 0.00000 0.01500 0.01476 2.12865 A18 1.99580 0.00571 0.00000 0.00339 0.00325 1.99905 A19 2.02153 0.03018 0.00000 0.01562 0.01613 2.03766 A20 2.12809 -0.01758 0.00000 -0.00853 -0.00912 2.11897 A21 2.10863 -0.01642 0.00000 -0.01524 -0.01579 2.09284 A22 2.08810 -0.00451 0.00000 -0.01268 -0.01217 2.07592 A23 2.11280 -0.00254 0.00000 0.01416 0.01379 2.12659 A24 1.99674 0.00581 0.00000 0.00332 0.00320 1.99993 A25 1.49784 0.02440 0.00000 0.06479 0.06746 1.56530 A26 1.80336 0.00387 0.00000 -0.01427 -0.01591 1.78745 A27 1.87840 -0.02901 0.00000 -0.06341 -0.06427 1.81413 A28 1.55063 0.02691 0.00000 0.00871 0.00838 1.55901 A29 1.77890 -0.02951 0.00000 -0.00391 -0.00383 1.77507 A30 1.77659 0.00379 0.00000 -0.01618 -0.01601 1.76058 D1 -2.78939 -0.02057 0.00000 -0.08186 -0.08102 -2.87041 D2 0.52327 -0.00174 0.00000 0.00806 0.00834 0.53161 D3 -0.18382 -0.01911 0.00000 -0.06578 -0.06576 -0.24958 D4 3.12884 -0.00029 0.00000 0.02415 0.02360 -3.13074 D5 -1.70050 0.03939 0.00000 0.10190 0.10069 -1.59981 D6 2.79695 0.02026 0.00000 0.08307 0.08210 2.87904 D7 0.17084 0.01940 0.00000 0.06115 0.06101 0.23185 D8 1.27183 0.02057 0.00000 0.01363 0.01337 1.28520 D9 -0.51391 0.00144 0.00000 -0.00521 -0.00522 -0.51913 D10 -3.14001 0.00058 0.00000 -0.02712 -0.02632 3.11686 D11 -0.02522 0.00153 0.00000 0.04053 0.03929 0.01406 D12 2.06518 0.00045 0.00000 0.02771 0.02683 2.09201 D13 -2.15203 -0.00233 0.00000 0.02356 0.02283 -2.12919 D14 2.07971 0.00416 0.00000 0.04469 0.04410 2.12381 D15 -2.11307 0.00308 0.00000 0.03187 0.03164 -2.08143 D16 -0.04709 0.00030 0.00000 0.02773 0.02764 -0.01945 D17 -2.07230 -0.00141 0.00000 0.01696 0.01713 -2.05517 D18 0.01811 -0.00249 0.00000 0.00414 0.00467 0.02278 D19 2.08409 -0.00526 0.00000 0.00000 0.00067 2.08476 D20 1.59997 -0.04065 0.00000 -0.02965 -0.02987 1.57010 D21 -1.30521 -0.02099 0.00000 0.01022 0.01014 -1.29507 D22 -0.20701 -0.02104 0.00000 -0.03026 -0.03027 -0.23728 D23 -3.11219 -0.00139 0.00000 0.00961 0.00974 -3.10245 D24 -2.86916 -0.02031 0.00000 -0.03816 -0.03833 -2.90748 D25 0.50885 -0.00066 0.00000 0.00172 0.00168 0.51053 D26 0.19443 0.02137 0.00000 0.02656 0.02654 0.22097 D27 2.87934 0.01973 0.00000 0.03940 0.03952 2.91886 D28 3.10245 0.00169 0.00000 -0.01192 -0.01195 3.09050 D29 -0.49582 0.00004 0.00000 0.00093 0.00102 -0.49480 D30 1.69544 -0.03946 0.00000 -0.10350 -0.10233 1.59311 D31 -1.27508 -0.02064 0.00000 -0.01358 -0.01297 -1.28805 D32 0.05233 -0.00201 0.00000 -0.02870 -0.02730 0.02503 D33 -2.04355 -0.00072 0.00000 -0.01732 -0.01636 -2.05991 D34 2.17334 0.00203 0.00000 -0.01382 -0.01296 2.16038 D35 -2.05627 -0.00442 0.00000 -0.03567 -0.03500 -2.09127 D36 2.13104 -0.00313 0.00000 -0.02429 -0.02406 2.10698 D37 0.06474 -0.00038 0.00000 -0.02079 -0.02066 0.04408 D38 2.09630 0.00107 0.00000 -0.00769 -0.00786 2.08844 D39 0.00042 0.00237 0.00000 0.00369 0.00309 0.00350 D40 -2.06588 0.00512 0.00000 0.00719 0.00648 -2.05940 D41 -1.60462 0.04039 0.00000 0.02745 0.02755 -1.57708 D42 1.30340 0.02071 0.00000 -0.01103 -0.01094 1.29245 Item Value Threshold Converged? Maximum Force 0.044645 0.000450 NO RMS Force 0.018352 0.000300 NO Maximum Displacement 0.164247 0.001800 NO RMS Displacement 0.041022 0.001200 NO Predicted change in Energy=-2.153562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519072 1.882978 -0.789864 2 6 0 -0.818561 1.482466 0.351893 3 6 0 0.499086 1.062934 0.180350 4 6 0 -0.291448 -1.092567 -0.056983 5 6 0 -1.605958 -0.645888 0.098221 6 6 0 -2.284341 -0.276606 -1.062361 7 1 0 -2.433355 2.442875 -0.701544 8 1 0 -1.332569 1.269394 1.276698 9 1 0 -1.988891 -0.350723 1.061625 10 1 0 -1.863482 -0.538393 -2.016821 11 1 0 -3.348043 -0.115404 -1.071185 12 1 0 -0.947107 2.069756 -1.681658 13 1 0 1.158548 0.975155 1.025740 14 1 0 0.977965 1.269146 -0.760510 15 1 0 0.048811 -1.339450 -1.047051 16 1 0 0.237071 -1.593496 0.734949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398119 0.000000 3 C 2.384690 1.393423 0.000000 4 C 3.301218 2.660041 2.308128 0.000000 5 C 2.681680 2.283470 2.712568 1.396977 0.000000 6 C 2.307313 2.691275 3.329589 2.376594 1.394103 7 H 1.075732 2.153991 3.358748 4.183608 3.296160 8 H 2.163781 1.079290 2.144659 2.905425 2.265360 9 H 2.939075 2.287788 2.994177 2.164007 1.077918 10 H 2.736253 3.284287 3.601879 2.572812 2.133372 11 H 2.723565 3.313098 4.213694 3.365445 2.164205 12 H 1.075790 2.120557 2.563637 3.615209 3.313121 13 H 3.360091 2.149510 1.075770 2.747772 3.336251 14 H 2.571545 2.123783 1.075670 2.772012 3.328879 15 H 3.592832 3.266893 2.735088 1.075622 2.128600 16 H 4.182699 3.274543 2.726326 1.075834 2.167981 6 7 8 9 10 6 C 0.000000 7 H 2.747357 0.000000 8 H 2.960943 2.549947 0.000000 9 H 2.145717 3.333243 1.761191 0.000000 10 H 1.075476 3.307971 3.794368 3.086710 0.000000 11 H 1.075884 2.741912 3.390038 2.539990 1.810267 12 H 2.770764 1.819003 3.088855 3.803897 2.784694 13 H 4.216700 4.247291 2.520956 3.415496 4.547601 14 H 3.622583 3.608078 3.080387 3.840102 3.594348 15 H 2.563878 4.537236 3.756872 3.094563 2.288889 16 H 3.364824 5.048464 3.309592 2.570235 3.619089 11 12 13 14 15 11 H 0.000000 12 H 3.303346 0.000000 13 H 5.088789 3.600269 0.000000 14 H 4.552784 2.279340 1.819267 0.000000 15 H 3.610746 3.607944 3.299299 2.783920 0.000000 16 H 4.277840 4.545512 2.744385 3.313615 1.809836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044242 1.281410 -0.202493 2 6 0 1.127145 0.082432 0.511871 3 6 0 1.258582 -1.093531 -0.223969 4 6 0 -1.042216 -1.276844 -0.210667 5 6 0 -1.150160 -0.085244 0.510431 6 6 0 -1.254939 1.090115 -0.231913 7 1 0 1.191491 2.224390 0.293800 8 1 0 0.856212 0.033958 1.555476 9 1 0 -0.903477 -0.038709 1.558710 10 1 0 -1.454835 1.023502 -1.286547 11 1 0 -1.542042 2.023286 0.220070 12 1 0 1.319576 1.258431 -1.242199 13 1 0 1.565626 -2.006219 0.255620 14 1 0 1.506815 -1.013065 -1.267508 15 1 0 -1.266349 -1.257486 -1.262500 16 1 0 -1.168944 -2.238106 0.255526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5260878 3.8189721 2.4807353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7195635150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.537924595 A.U. after 13 cycles Convg = 0.7730D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003600946 -0.003481289 0.029296006 2 6 0.041456305 0.065112328 -0.032070065 3 6 -0.021976982 0.005516575 0.015637201 4 6 -0.019557938 0.005705068 0.015164702 5 6 -0.003543557 -0.068584110 -0.048790141 6 6 0.000509787 0.001144118 0.024051199 7 1 -0.003938264 -0.009387652 -0.001146556 8 1 0.008809237 0.020515661 -0.004051584 9 1 -0.003574674 -0.020944594 -0.006863735 10 1 0.001030241 0.001367372 0.001962673 11 1 0.003123110 0.007621784 0.003512455 12 1 -0.002740509 -0.002917010 -0.000345036 13 1 -0.002953651 -0.009753538 -0.000823845 14 1 -0.000677753 -0.003393967 0.000819902 15 1 -0.000331993 0.002465102 0.001100904 16 1 0.000765694 0.009014152 0.002545920 ------------------------------------------------------------------- Cartesian Forces: Max 0.068584110 RMS 0.019570559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033359497 RMS 0.014718336 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.20796 -0.02325 -0.00018 0.01312 0.01454 Eigenvalues --- 0.01826 0.02261 0.02289 0.02491 0.02621 Eigenvalues --- 0.02809 0.02982 0.03043 0.03418 0.03578 Eigenvalues --- 0.05812 0.05942 0.06091 0.06190 0.06476 Eigenvalues --- 0.07141 0.07420 0.07796 0.12530 0.13177 Eigenvalues --- 0.14016 0.17257 0.30437 0.35947 0.36179 Eigenvalues --- 0.37744 0.38058 0.38205 0.38245 0.38502 Eigenvalues --- 0.38738 0.38905 0.38906 0.38939 0.41127 Eigenvalues --- 0.46328 0.666761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R12 1 0.55263 -0.55146 -0.22926 0.22881 0.22750 R9 A7 A25 D1 D24 1 -0.22746 -0.11328 0.11144 0.10827 -0.10741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06634 0.22881 0.00015 -0.20796 2 R2 0.00417 -0.00198 0.00482 -0.02325 3 R3 0.00346 -0.00360 -0.00781 -0.00018 4 R4 -0.06534 -0.22926 -0.02552 0.01312 5 R5 0.00000 -0.00040 0.00224 0.01454 6 R6 0.56912 0.55263 0.00962 0.01826 7 R7 -0.00416 0.00195 0.00132 0.02261 8 R8 -0.00346 0.00374 0.01829 0.02289 9 R9 -0.06634 -0.22746 -0.00535 0.02491 10 R10 -0.00346 0.00354 0.00098 0.02621 11 R11 -0.00416 0.00189 -0.00001 0.02809 12 R12 0.06538 0.22750 -0.01956 0.02982 13 R13 0.00000 0.00038 -0.00174 0.03043 14 R14 0.00346 -0.00363 -0.01155 0.03418 15 R15 0.00417 -0.00187 -0.01332 0.03578 16 R16 -0.56906 -0.55146 -0.00004 0.05812 17 A1 -0.04017 -0.02994 0.00017 0.05942 18 A2 -0.03189 -0.03694 0.00129 0.06091 19 A3 -0.01933 0.00731 0.00292 0.06190 20 A4 -0.00015 0.00189 -0.01193 0.06476 21 A5 -0.01406 -0.00777 0.00018 0.07141 22 A6 0.01428 0.00631 -0.00022 0.07420 23 A7 -0.10667 -0.11328 0.01011 0.07796 24 A8 0.03794 0.03011 0.00004 0.12530 25 A9 0.02951 0.03442 0.00043 0.13177 26 A10 -0.04620 0.02014 0.00200 0.14016 27 A11 -0.02442 -0.02096 -0.01623 0.17257 28 A12 0.01845 -0.00833 -0.00032 0.30437 29 A13 -0.10959 -0.09813 0.00410 0.35947 30 A14 -0.00784 -0.02520 0.02578 0.36179 31 A15 -0.02765 0.01193 0.00080 0.37744 32 A16 0.01556 0.02885 -0.00010 0.38058 33 A17 0.02576 0.02924 0.00004 0.38205 34 A18 0.02507 -0.00630 -0.00015 0.38245 35 A19 0.00018 -0.00009 -0.00217 0.38502 36 A20 0.01408 0.01175 -0.00021 0.38738 37 A21 -0.01432 -0.01178 -0.00074 0.38905 38 A22 -0.01367 -0.02603 -0.00151 0.38906 39 A23 -0.02380 -0.02950 -0.00004 0.38939 40 A24 -0.02447 0.00714 0.00114 0.41127 41 A25 0.10830 0.11144 -0.01408 0.46328 42 A26 0.04566 -0.02061 0.12552 0.66676 43 A27 0.02520 0.02457 0.000001000.00000 44 A28 0.10790 0.09879 0.000001000.00000 45 A29 0.00739 0.02237 0.000001000.00000 46 A30 0.02868 -0.01118 0.000001000.00000 47 D1 0.17984 0.10827 0.000001000.00000 48 D2 0.17733 0.10543 0.000001000.00000 49 D3 -0.01581 -0.01351 0.000001000.00000 50 D4 -0.01832 -0.01636 0.000001000.00000 51 D5 0.06598 0.06492 0.000001000.00000 52 D6 0.17951 0.10593 0.000001000.00000 53 D7 -0.01664 -0.01680 0.000001000.00000 54 D8 0.06408 0.06554 0.000001000.00000 55 D9 0.17761 0.10655 0.000001000.00000 56 D10 -0.01854 -0.01618 0.000001000.00000 57 D11 -0.00095 0.00157 0.000001000.00000 58 D12 -0.01237 0.00437 0.000001000.00000 59 D13 0.00264 -0.00669 0.000001000.00000 60 D14 0.00822 0.00751 0.000001000.00000 61 D15 -0.00320 0.01031 0.000001000.00000 62 D16 0.01182 -0.00075 0.000001000.00000 63 D17 -0.00054 -0.00169 0.000001000.00000 64 D18 -0.01196 0.00111 0.000001000.00000 65 D19 0.00305 -0.00995 0.000001000.00000 66 D20 -0.06626 -0.06310 0.000001000.00000 67 D21 -0.06367 -0.06062 0.000001000.00000 68 D22 0.00139 0.01616 0.000001000.00000 69 D23 0.00398 0.01864 0.000001000.00000 70 D24 -0.16562 -0.10741 0.000001000.00000 71 D25 -0.16303 -0.10493 0.000001000.00000 72 D26 0.00194 0.01762 0.000001000.00000 73 D27 -0.16524 -0.10652 0.000001000.00000 74 D28 0.00408 0.01907 0.000001000.00000 75 D29 -0.16309 -0.10507 0.000001000.00000 76 D30 0.06650 0.06906 0.000001000.00000 77 D31 0.06398 0.06622 0.000001000.00000 78 D32 0.00020 0.00505 0.000001000.00000 79 D33 -0.01149 0.00661 0.000001000.00000 80 D34 0.00265 -0.00463 0.000001000.00000 81 D35 0.00832 0.01024 0.000001000.00000 82 D36 -0.00337 0.01180 0.000001000.00000 83 D37 0.01076 0.00056 0.000001000.00000 84 D38 0.00048 0.00090 0.000001000.00000 85 D39 -0.01121 0.00245 0.000001000.00000 86 D40 0.00293 -0.00879 0.000001000.00000 87 D41 -0.06591 -0.06086 0.000001000.00000 88 D42 -0.06377 -0.05941 0.000001000.00000 RFO step: Lambda0=1.149029695D-07 Lambda=-5.32520873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.04091785 RMS(Int)= 0.00135001 Iteration 2 RMS(Cart)= 0.00146171 RMS(Int)= 0.00061507 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00061507 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64206 -0.02563 0.00000 -0.01714 -0.01784 2.62422 R2 2.03284 -0.00163 0.00000 -0.00184 -0.00184 2.03100 R3 2.03295 -0.00168 0.00000 -0.00009 -0.00009 2.03286 R4 2.63319 -0.02422 0.00000 -0.01289 -0.01360 2.61959 R5 2.03956 -0.01172 0.00000 -0.00350 -0.00350 2.03607 R6 4.36173 0.03336 0.00000 -0.06714 -0.06720 4.29453 R7 2.03291 -0.00166 0.00000 -0.00178 -0.00178 2.03113 R8 2.03272 -0.00167 0.00000 -0.00010 -0.00010 2.03262 R9 2.63990 -0.02580 0.00000 0.00435 0.00505 2.64495 R10 2.03263 -0.00168 0.00000 -0.00225 -0.00225 2.03038 R11 2.03303 -0.00195 0.00000 -0.00113 -0.00113 2.03190 R12 2.63447 -0.02480 0.00000 0.00657 0.00725 2.64172 R13 2.03697 -0.01060 0.00000 0.00558 0.00558 2.04255 R14 2.03235 -0.00167 0.00000 -0.00221 -0.00221 2.03015 R15 2.03313 -0.00197 0.00000 -0.00109 -0.00109 2.03203 R16 4.36019 0.03289 0.00000 -0.06670 -0.06663 4.29356 A1 2.10353 -0.00213 0.00000 0.01080 0.01021 2.11375 A2 2.04915 -0.00114 0.00000 0.00159 0.00205 2.05119 A3 2.01481 0.00358 0.00000 0.00168 0.00143 2.01624 A4 2.04823 0.02694 0.00000 0.03713 0.03831 2.08654 A5 2.11494 -0.01608 0.00000 -0.02517 -0.02578 2.08915 A6 2.09024 -0.01409 0.00000 -0.01560 -0.01620 2.07404 A7 1.54075 0.02090 0.00000 0.00433 0.00383 1.54458 A8 2.10308 -0.00138 0.00000 0.00861 0.00819 2.11127 A9 2.06116 -0.00246 0.00000 -0.00152 -0.00102 2.06014 A10 1.78704 0.00240 0.00000 -0.01998 -0.01967 1.76737 A11 1.81478 -0.02389 0.00000 -0.00217 -0.00213 1.81264 A12 2.01539 0.00380 0.00000 0.00174 0.00155 2.01694 A13 1.58305 0.01961 0.00000 0.06333 0.06504 1.64809 A14 1.77282 -0.02347 0.00000 -0.05752 -0.05809 1.71473 A15 1.76286 0.00368 0.00000 -0.01430 -0.01538 1.74748 A16 2.06385 -0.00142 0.00000 0.00244 0.00292 2.06677 A17 2.12865 -0.00346 0.00000 -0.00581 -0.00567 2.12298 A18 1.99905 0.00428 0.00000 0.00577 0.00498 2.00403 A19 2.03766 0.02556 0.00000 -0.02864 -0.03052 2.00714 A20 2.11897 -0.01549 0.00000 -0.00044 -0.00088 2.11809 A21 2.09284 -0.01348 0.00000 0.00934 0.00869 2.10152 A22 2.07592 -0.00276 0.00000 -0.00028 0.00032 2.07624 A23 2.12659 -0.00266 0.00000 -0.00724 -0.00726 2.11933 A24 1.99993 0.00446 0.00000 0.00590 0.00515 2.00509 A25 1.56530 0.01932 0.00000 -0.00405 -0.00445 1.56085 A26 1.78745 0.00324 0.00000 -0.02072 -0.02047 1.76698 A27 1.81413 -0.02391 0.00000 -0.00227 -0.00216 1.81197 A28 1.55901 0.02133 0.00000 0.07114 0.07285 1.63186 A29 1.77507 -0.02344 0.00000 -0.05863 -0.05906 1.71600 A30 1.76058 0.00288 0.00000 -0.01203 -0.01318 1.74740 D1 -2.87041 -0.01771 0.00000 -0.03534 -0.03554 -2.90595 D2 0.53161 -0.00201 0.00000 -0.01775 -0.01790 0.51371 D3 -0.24958 -0.01599 0.00000 -0.00567 -0.00564 -0.25522 D4 -3.13074 -0.00029 0.00000 0.01191 0.01200 -3.11874 D5 -1.59981 0.03244 0.00000 0.01239 0.01259 -1.58722 D6 2.87904 0.01729 0.00000 0.03216 0.03239 2.91143 D7 0.23185 0.01634 0.00000 0.01210 0.01213 0.24398 D8 1.28520 0.01654 0.00000 -0.00657 -0.00648 1.27872 D9 -0.51913 0.00139 0.00000 0.01319 0.01332 -0.50582 D10 3.11686 0.00044 0.00000 -0.00686 -0.00694 3.10992 D11 0.01406 -0.00087 0.00000 -0.03988 -0.03857 -0.02451 D12 2.09201 -0.00060 0.00000 -0.02946 -0.02958 2.06243 D13 -2.12919 -0.00252 0.00000 -0.04706 -0.04640 -2.17559 D14 2.12381 0.00292 0.00000 -0.03192 -0.03114 2.09267 D15 -2.08143 0.00319 0.00000 -0.02150 -0.02215 -2.10358 D16 -0.01945 0.00127 0.00000 -0.03910 -0.03896 -0.05841 D17 -2.05517 -0.00148 0.00000 -0.03924 -0.03833 -2.09349 D18 0.02278 -0.00121 0.00000 -0.02881 -0.02933 -0.00656 D19 2.08476 -0.00313 0.00000 -0.04642 -0.04615 2.03861 D20 1.57010 -0.03303 0.00000 -0.09548 -0.09463 1.47547 D21 -1.29507 -0.01750 0.00000 -0.01767 -0.01763 -1.31270 D22 -0.23728 -0.01688 0.00000 -0.06521 -0.06500 -0.30228 D23 -3.10245 -0.00135 0.00000 0.01260 0.01200 -3.09045 D24 -2.90748 -0.01657 0.00000 -0.07261 -0.07181 -2.97930 D25 0.51053 -0.00104 0.00000 0.00519 0.00519 0.51572 D26 0.22097 0.01728 0.00000 0.07119 0.07115 0.29212 D27 2.91886 0.01588 0.00000 0.06847 0.06787 2.98672 D28 3.09050 0.00153 0.00000 -0.00691 -0.00658 3.08392 D29 -0.49480 0.00014 0.00000 -0.00962 -0.00986 -0.50466 D30 1.59311 -0.03292 0.00000 -0.01020 -0.01020 1.58291 D31 -1.28805 -0.01721 0.00000 0.00738 0.00743 -1.28062 D32 0.02503 -0.00040 0.00000 0.02585 0.02444 0.04948 D33 -2.05991 -0.00008 0.00000 0.01575 0.01591 -2.04400 D34 2.16038 0.00187 0.00000 0.03279 0.03221 2.19258 D35 -2.09127 -0.00353 0.00000 0.01837 0.01745 -2.07382 D36 2.10698 -0.00321 0.00000 0.00828 0.00891 2.11589 D37 0.04408 -0.00125 0.00000 0.02531 0.02521 0.06929 D38 2.08844 0.00076 0.00000 0.02608 0.02507 2.11351 D39 0.00350 0.00109 0.00000 0.01599 0.01654 0.02004 D40 -2.05940 0.00304 0.00000 0.03302 0.03284 -2.02656 D41 -1.57708 0.03247 0.00000 0.09838 0.09753 -1.47955 D42 1.29245 0.01672 0.00000 0.02029 0.01980 1.31226 Item Value Threshold Converged? Maximum Force 0.033359 0.000450 NO RMS Force 0.014718 0.000300 NO Maximum Displacement 0.176356 0.001800 NO RMS Displacement 0.041321 0.001200 NO Predicted change in Energy=-1.547733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521314 1.877192 -0.807001 2 6 0 -0.804364 1.487132 0.316506 3 6 0 0.502653 1.047512 0.174850 4 6 0 -0.296216 -1.068500 -0.046210 5 6 0 -1.634935 -0.696865 0.123291 6 6 0 -2.276412 -0.253347 -1.036896 7 1 0 -2.445437 2.418285 -0.715778 8 1 0 -1.325001 1.281110 1.237032 9 1 0 -2.029490 -0.444046 1.097301 10 1 0 -1.835037 -0.472546 -1.991504 11 1 0 -3.336874 -0.076623 -1.058608 12 1 0 -0.968706 2.053102 -1.713038 13 1 0 1.145935 0.940839 1.029290 14 1 0 1.000258 1.234013 -0.760327 15 1 0 0.058125 -1.263804 -1.041550 16 1 0 0.255468 -1.561275 0.734141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388680 0.000000 3 C 2.397674 1.386227 0.000000 4 C 3.279751 2.630785 2.272567 0.000000 5 C 2.739365 2.344573 2.759491 1.399647 0.000000 6 C 2.272053 2.651016 3.299055 2.359472 1.397939 7 H 1.074759 2.150762 3.370975 4.150318 3.326426 8 H 2.138206 1.077440 2.126762 2.868061 2.291039 9 H 3.045120 2.416614 3.080164 2.168363 1.080873 10 H 2.650045 3.198364 3.531070 2.550941 2.136052 11 H 2.678985 3.278700 4.186534 3.354754 2.162911 12 H 1.075742 2.113380 2.596195 3.602076 3.373171 13 H 3.370896 2.147130 1.074830 2.697025 3.352037 14 H 2.602726 2.116671 1.075616 2.737220 3.384274 15 H 3.523563 3.186824 2.649417 1.074431 2.131836 16 H 4.165949 3.254297 2.679492 1.075235 2.166557 6 7 8 9 10 6 C 0.000000 7 H 2.696165 0.000000 8 H 2.903530 2.522303 0.000000 9 H 2.156880 3.413679 1.868687 0.000000 10 H 1.074308 3.218225 3.709298 3.095051 0.000000 11 H 1.075306 2.671471 3.340814 2.547979 1.811786 12 H 2.736233 1.818962 3.070152 3.906279 2.684580 13 H 4.172250 4.257472 2.502892 3.464947 4.473148 14 H 3.609057 3.643803 3.065696 3.930144 3.530869 15 H 2.543837 4.464497 3.685316 3.099164 2.261098 16 H 3.355244 5.023351 3.290887 2.569264 3.603426 11 12 13 14 15 11 H 0.000000 12 H 3.251496 0.000000 13 H 5.048775 3.637197 0.000000 14 H 4.540645 2.335676 1.819313 0.000000 15 H 3.596625 3.536544 3.214368 2.684360 0.000000 16 H 4.280545 4.533322 2.672194 3.256038 1.811218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068143 1.268610 -0.182803 2 6 0 1.120887 0.065211 0.508195 3 6 0 1.233492 -1.123317 -0.196323 4 6 0 -1.035403 -1.247213 -0.232741 5 6 0 -1.219665 -0.072011 0.504796 6 6 0 -1.197235 1.106662 -0.246509 7 1 0 1.196893 2.206841 0.325384 8 1 0 0.820454 0.029818 1.542296 9 1 0 -1.046535 -0.044335 1.571354 10 1 0 -1.318881 1.046620 -1.312218 11 1 0 -1.466561 2.053133 0.187011 12 1 0 1.355621 1.259676 -1.219384 13 1 0 1.485828 -2.040759 0.303565 14 1 0 1.505350 -1.071138 -1.235707 15 1 0 -1.174713 -1.209829 -1.297446 16 1 0 -1.178771 -2.217678 0.207457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5291565 3.8496306 2.4917605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0943127560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.552329887 A.U. after 13 cycles Convg = 0.6112D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003308985 -0.006283765 0.019886960 2 6 0.032918452 0.056332331 -0.021094741 3 6 -0.018101070 0.001586704 0.009188775 4 6 -0.017817768 0.003170798 0.018934479 5 6 0.004816864 -0.048569989 -0.049212942 6 6 -0.004152851 0.000254580 0.025444238 7 1 -0.002928267 -0.007683452 0.000160450 8 1 0.006992302 0.017319462 -0.001783965 9 1 -0.002286209 -0.017830829 -0.007980892 10 1 0.000448006 0.000165814 0.001518981 11 1 0.002294994 0.005882545 0.002433015 12 1 -0.002479835 -0.001847404 -0.000742311 13 1 -0.003210916 -0.007600115 -0.000233868 14 1 0.000140028 -0.002661320 0.000652884 15 1 -0.000607397 0.001011671 0.000871220 16 1 0.000664683 0.006752970 0.001957716 ------------------------------------------------------------------- Cartesian Forces: Max 0.056332331 RMS 0.016272452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027569278 RMS 0.011907599 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.20792 -0.01293 0.00330 0.01395 0.01525 Eigenvalues --- 0.01748 0.02259 0.02274 0.02470 0.02618 Eigenvalues --- 0.02804 0.03031 0.03251 0.03456 0.04017 Eigenvalues --- 0.05804 0.05931 0.06087 0.06214 0.06696 Eigenvalues --- 0.07113 0.07399 0.07860 0.12263 0.13071 Eigenvalues --- 0.14125 0.16932 0.30358 0.35946 0.36123 Eigenvalues --- 0.37694 0.38056 0.38205 0.38244 0.38501 Eigenvalues --- 0.38738 0.38900 0.38908 0.38938 0.41160 Eigenvalues --- 0.46268 0.659341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R12 1 0.55483 -0.55438 -0.22971 0.22906 0.22748 R9 A7 A25 D1 D24 1 -0.22719 -0.11131 0.10930 0.10767 -0.10669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06573 0.22906 0.00022 -0.20792 2 R2 0.00417 -0.00198 0.01407 -0.01293 3 R3 0.00346 -0.00360 0.00779 0.00330 4 R4 -0.06498 -0.22971 0.01272 0.01395 5 R5 0.00000 -0.00041 -0.01524 0.01525 6 R6 0.56989 0.55483 -0.00088 0.01748 7 R7 -0.00416 0.00194 0.00107 0.02259 8 R8 -0.00346 0.00373 -0.01240 0.02274 9 R9 -0.06689 -0.22719 -0.00109 0.02470 10 R10 -0.00346 0.00353 -0.00037 0.02618 11 R11 -0.00416 0.00189 0.00012 0.02804 12 R12 0.06618 0.22748 0.00040 0.03031 13 R13 0.00000 0.00042 0.01140 0.03251 14 R14 0.00346 -0.00363 -0.00485 0.03456 15 R15 0.00417 -0.00187 -0.02332 0.04017 16 R16 -0.56988 -0.55438 0.00004 0.05804 17 A1 -0.03704 -0.02796 0.00010 0.05931 18 A2 -0.03076 -0.03545 0.00137 0.06087 19 A3 -0.01759 0.00813 0.00117 0.06214 20 A4 -0.00011 0.00218 -0.01364 0.06696 21 A5 -0.01403 -0.00757 0.00020 0.07113 22 A6 0.01419 0.00581 -0.00039 0.07399 23 A7 -0.10588 -0.11131 -0.01151 0.07860 24 A8 0.03562 0.02850 0.00000 0.12263 25 A9 0.02922 0.03366 0.00021 0.13071 26 A10 -0.04593 0.01861 0.00109 0.14125 27 A11 -0.02448 -0.02026 -0.01309 0.16932 28 A12 0.01713 -0.00880 -0.00021 0.30358 29 A13 -0.10955 -0.09542 0.00932 0.35946 30 A14 -0.00671 -0.02512 0.01909 0.36123 31 A15 -0.02873 0.00910 0.00054 0.37694 32 A16 0.01349 0.02758 -0.00004 0.38056 33 A17 0.02840 0.02953 0.00002 0.38205 34 A18 0.02394 -0.00630 -0.00030 0.38244 35 A19 0.00003 -0.00048 -0.00147 0.38501 36 A20 0.01372 0.01151 -0.00043 0.38738 37 A21 -0.01381 -0.01128 0.00026 0.38900 38 A22 -0.01227 -0.02533 -0.00110 0.38908 39 A23 -0.02717 -0.03023 0.00001 0.38938 40 A24 -0.02357 0.00686 0.00284 0.41160 41 A25 0.10710 0.10930 -0.01031 0.46268 42 A26 0.04534 -0.01936 0.09953 0.65934 43 A27 0.02499 0.02357 0.000001000.00000 44 A28 0.10843 0.09695 0.000001000.00000 45 A29 0.00629 0.02207 0.000001000.00000 46 A30 0.02967 -0.00846 0.000001000.00000 47 D1 0.18032 0.10767 0.000001000.00000 48 D2 0.17787 0.10502 0.000001000.00000 49 D3 -0.01616 -0.01425 0.000001000.00000 50 D4 -0.01861 -0.01689 0.000001000.00000 51 D5 0.06546 0.06261 0.000001000.00000 52 D6 0.17997 0.10559 0.000001000.00000 53 D7 -0.01668 -0.01716 0.000001000.00000 54 D8 0.06341 0.06311 0.000001000.00000 55 D9 0.17792 0.10609 0.000001000.00000 56 D10 -0.01873 -0.01667 0.000001000.00000 57 D11 -0.00173 0.00046 0.000001000.00000 58 D12 -0.01213 0.00434 0.000001000.00000 59 D13 0.00378 -0.00686 0.000001000.00000 60 D14 0.00759 0.00715 0.000001000.00000 61 D15 -0.00281 0.01102 0.000001000.00000 62 D16 0.01310 -0.00017 0.000001000.00000 63 D17 -0.00120 -0.00260 0.000001000.00000 64 D18 -0.01160 0.00127 0.000001000.00000 65 D19 0.00431 -0.00992 0.000001000.00000 66 D20 -0.06559 -0.06202 0.000001000.00000 67 D21 -0.06238 -0.05877 0.000001000.00000 68 D22 0.00190 0.01594 0.000001000.00000 69 D23 0.00511 0.01919 0.000001000.00000 70 D24 -0.16520 -0.10669 0.000001000.00000 71 D25 -0.16199 -0.10344 0.000001000.00000 72 D26 0.00236 0.01772 0.000001000.00000 73 D27 -0.16482 -0.10527 0.000001000.00000 74 D28 0.00519 0.01948 0.000001000.00000 75 D29 -0.16199 -0.10351 0.000001000.00000 76 D30 0.06571 0.06658 0.000001000.00000 77 D31 0.06326 0.06393 0.000001000.00000 78 D32 -0.00098 0.00386 0.000001000.00000 79 D33 -0.01153 0.00656 0.000001000.00000 80 D34 0.00381 -0.00455 0.000001000.00000 81 D35 0.00762 0.00983 0.000001000.00000 82 D36 -0.00293 0.01253 0.000001000.00000 83 D37 0.01242 0.00142 0.000001000.00000 84 D38 -0.00052 -0.00011 0.000001000.00000 85 D39 -0.01107 0.00259 0.000001000.00000 86 D40 0.00428 -0.00852 0.000001000.00000 87 D41 -0.06535 -0.05932 0.000001000.00000 88 D42 -0.06252 -0.05756 0.000001000.00000 RFO step: Lambda0=2.356342056D-07 Lambda=-4.41414752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.05107768 RMS(Int)= 0.00160053 Iteration 2 RMS(Cart)= 0.00178054 RMS(Int)= 0.00064011 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00064011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62422 -0.01846 0.00000 -0.01167 -0.01102 2.61320 R2 2.03100 -0.00134 0.00000 -0.00018 -0.00018 2.03082 R3 2.03286 -0.00095 0.00000 -0.00178 -0.00178 2.03108 R4 2.61959 -0.01755 0.00000 0.01776 0.01827 2.63786 R5 2.03607 -0.00821 0.00000 0.00507 0.00507 2.04113 R6 4.29453 0.02630 0.00000 -0.05345 -0.05298 4.24155 R7 2.03113 -0.00135 0.00000 -0.00081 -0.00081 2.03033 R8 2.03262 -0.00096 0.00000 -0.00138 -0.00138 2.03124 R9 2.64495 -0.02182 0.00000 -0.02810 -0.02855 2.61640 R10 2.03038 -0.00119 0.00000 0.00076 0.00076 2.03114 R11 2.03190 -0.00133 0.00000 -0.00083 -0.00083 2.03107 R12 2.64172 -0.02096 0.00000 0.00147 0.00077 2.64249 R13 2.04255 -0.01053 0.00000 -0.00306 -0.00306 2.03950 R14 2.03015 -0.00120 0.00000 0.00087 0.00087 2.03102 R15 2.03203 -0.00135 0.00000 -0.00178 -0.00178 2.03026 R16 4.29356 0.02592 0.00000 -0.05723 -0.05770 4.23585 A1 2.11375 -0.00290 0.00000 -0.01456 -0.01454 2.09920 A2 2.05119 0.00034 0.00000 0.02839 0.02826 2.07946 A3 2.01624 0.00272 0.00000 0.00133 0.00079 2.01703 A4 2.08654 0.02042 0.00000 -0.02867 -0.03006 2.05648 A5 2.08915 -0.01228 0.00000 -0.03002 -0.02971 2.05944 A6 2.07404 -0.01089 0.00000 0.04213 0.04111 2.11515 A7 1.54458 0.01672 0.00000 0.09017 0.09127 1.63585 A8 2.11127 -0.00225 0.00000 0.00082 0.00093 2.11220 A9 2.06014 -0.00072 0.00000 -0.01268 -0.01183 2.04831 A10 1.76737 0.00254 0.00000 -0.02107 -0.02281 1.74456 A11 1.81264 -0.01980 0.00000 -0.05649 -0.05624 1.75641 A12 2.01694 0.00290 0.00000 0.00550 0.00435 2.02129 A13 1.64809 0.01486 0.00000 -0.03150 -0.03199 1.61610 A14 1.71473 -0.01834 0.00000 0.00306 0.00360 1.71833 A15 1.74748 0.00355 0.00000 0.00467 0.00460 1.75208 A16 2.06677 -0.00151 0.00000 0.01261 0.01297 2.07974 A17 2.12298 -0.00185 0.00000 -0.00090 -0.00142 2.12156 A18 2.00403 0.00282 0.00000 -0.00054 -0.00068 2.00335 A19 2.00714 0.02129 0.00000 0.02545 0.02618 2.03332 A20 2.11809 -0.01300 0.00000 -0.05071 -0.05124 2.06686 A21 2.10152 -0.01170 0.00000 0.02077 0.02052 2.12205 A22 2.07624 -0.00256 0.00000 -0.02899 -0.02883 2.04741 A23 2.11933 -0.00121 0.00000 0.01590 0.01578 2.13511 A24 2.00509 0.00295 0.00000 0.00382 0.00368 2.00876 A25 1.56085 0.01541 0.00000 0.02350 0.02495 1.58580 A26 1.76698 0.00325 0.00000 -0.00220 -0.00235 1.76462 A27 1.81197 -0.01976 0.00000 -0.05397 -0.05480 1.75717 A28 1.63186 0.01629 0.00000 0.03707 0.03643 1.66829 A29 1.71600 -0.01830 0.00000 0.00357 0.00380 1.71980 A30 1.74740 0.00280 0.00000 -0.02075 -0.02029 1.72711 D1 -2.90595 -0.01461 0.00000 -0.07734 -0.07642 -2.98237 D2 0.51371 -0.00169 0.00000 -0.01681 -0.01773 0.49597 D3 -0.25522 -0.01346 0.00000 -0.04251 -0.04188 -0.29710 D4 -3.11874 -0.00055 0.00000 0.01801 0.01681 -3.10194 D5 -1.58722 0.02728 0.00000 0.08712 0.08674 -1.50047 D6 2.91143 0.01436 0.00000 0.05686 0.05673 2.96817 D7 0.24398 0.01375 0.00000 0.07040 0.07071 0.31469 D8 1.27872 0.01419 0.00000 0.01575 0.01437 1.29309 D9 -0.50582 0.00128 0.00000 -0.01452 -0.01564 -0.52145 D10 3.10992 0.00066 0.00000 -0.00097 -0.00167 3.10825 D11 -0.02451 0.00162 0.00000 -0.01002 -0.01134 -0.03585 D12 2.06243 0.00006 0.00000 -0.00321 -0.00405 2.05837 D13 -2.17559 -0.00113 0.00000 -0.00174 -0.00257 -2.17816 D14 2.09267 0.00318 0.00000 0.00849 0.00769 2.10036 D15 -2.10358 0.00162 0.00000 0.01530 0.01497 -2.08861 D16 -0.05841 0.00043 0.00000 0.01677 0.01645 -0.04196 D17 -2.09349 -0.00002 0.00000 -0.01503 -0.01474 -2.10824 D18 -0.00656 -0.00158 0.00000 -0.00822 -0.00746 -0.01402 D19 2.03861 -0.00277 0.00000 -0.00675 -0.00598 2.03263 D20 1.47547 -0.02691 0.00000 -0.01837 -0.01811 1.45736 D21 -1.31270 -0.01467 0.00000 -0.01014 -0.00983 -1.32253 D22 -0.30228 -0.01393 0.00000 -0.00641 -0.00619 -0.30847 D23 -3.09045 -0.00169 0.00000 0.00183 0.00209 -3.08836 D24 -2.97930 -0.01334 0.00000 -0.03370 -0.03374 -3.01304 D25 0.51572 -0.00110 0.00000 -0.02547 -0.02546 0.49025 D26 0.29212 0.01426 0.00000 0.03536 0.03543 0.32754 D27 2.98672 0.01287 0.00000 0.01227 0.01266 2.99938 D28 3.08392 0.00177 0.00000 0.01150 0.01123 3.09515 D29 -0.50466 0.00038 0.00000 -0.01159 -0.01154 -0.51620 D30 1.58291 -0.02757 0.00000 -0.08740 -0.08684 1.49607 D31 -1.28062 -0.01465 0.00000 -0.02687 -0.02815 -1.30877 D32 0.04948 -0.00274 0.00000 -0.06741 -0.06652 -0.01704 D33 -2.04400 -0.00061 0.00000 -0.04589 -0.04541 -2.08941 D34 2.19258 0.00063 0.00000 -0.04555 -0.04513 2.14746 D35 -2.07382 -0.00363 0.00000 -0.05758 -0.05711 -2.13093 D36 2.11589 -0.00150 0.00000 -0.03605 -0.03600 2.07989 D37 0.06929 -0.00025 0.00000 -0.03572 -0.03572 0.03357 D38 2.11351 -0.00056 0.00000 -0.03807 -0.03792 2.07559 D39 0.02004 0.00157 0.00000 -0.01654 -0.01682 0.00322 D40 -2.02656 0.00282 0.00000 -0.01621 -0.01653 -2.04310 D41 -1.47955 0.02646 0.00000 0.01491 0.01615 -1.46340 D42 1.31226 0.01397 0.00000 -0.00895 -0.00805 1.30421 Item Value Threshold Converged? Maximum Force 0.027569 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 0.225552 0.001800 NO RMS Displacement 0.051088 0.001200 NO Predicted change in Energy=-1.314137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519472 1.882414 -0.811953 2 6 0 -0.826747 1.546243 0.336693 3 6 0 0.457983 1.019793 0.192307 4 6 0 -0.275390 -1.085618 -0.067158 5 6 0 -1.597491 -0.713457 0.107465 6 6 0 -2.261683 -0.222320 -1.020807 7 1 0 -2.445929 2.423148 -0.747243 8 1 0 -1.392111 1.400467 1.245415 9 1 0 -1.941481 -0.493159 1.106431 10 1 0 -1.834877 -0.447459 -1.981158 11 1 0 -3.318196 -0.027344 -1.026136 12 1 0 -0.979721 1.995715 -1.734466 13 1 0 1.101493 0.888874 1.042660 14 1 0 0.952509 1.175059 -0.749349 15 1 0 0.092680 -1.259678 -1.061892 16 1 0 0.277088 -1.580501 0.710690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382847 0.000000 3 C 2.379702 1.395897 0.000000 4 C 3.303282 2.719151 2.244530 0.000000 5 C 2.754988 2.398507 2.690043 1.384540 0.000000 6 C 2.241518 2.651351 3.226620 2.366451 1.398344 7 H 1.074665 2.136734 3.359296 4.181531 3.359861 8 H 2.116898 1.080121 2.162590 3.024984 2.409519 9 H 3.082472 2.448324 2.980281 2.122305 1.079255 10 H 2.625800 3.219255 3.483387 2.550028 2.118833 11 H 2.632197 3.246659 4.103734 3.361287 2.171780 12 H 1.074801 2.124882 2.594585 3.573599 3.333761 13 H 3.360977 2.156069 1.074404 2.650683 3.275144 14 H 2.571956 2.117314 1.074885 2.661537 3.286811 15 H 3.540373 3.267197 2.627252 1.074833 2.126601 16 H 4.187821 3.336893 2.657626 1.074797 2.151673 6 7 8 9 10 6 C 0.000000 7 H 2.665949 0.000000 8 H 2.919821 2.475297 0.000000 9 H 2.168185 3.492195 1.976599 0.000000 10 H 1.074767 3.183758 3.744548 3.089766 0.000000 11 H 1.074366 2.616017 3.302785 2.580730 1.813504 12 H 2.659401 1.818536 3.066606 3.897457 2.600240 13 H 4.099220 4.259337 2.553605 3.342719 4.421711 14 H 3.515308 3.620375 3.086605 3.821262 3.452454 15 H 2.573097 4.484055 3.821601 3.070339 2.284781 16 H 3.359777 5.056639 3.458081 2.502194 3.604196 11 12 13 14 15 11 H 0.000000 12 H 3.172217 0.000000 13 H 4.965181 3.642661 0.000000 14 H 4.445369 2.318932 1.820822 0.000000 15 H 3.626844 3.492847 3.172241 2.600948 0.000000 16 H 4.284266 4.510840 2.624435 3.190770 1.810795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410841 -0.869454 -0.219006 2 6 0 -1.148866 0.276900 0.508668 3 6 0 -0.773673 1.423224 -0.193970 4 6 0 1.400109 0.865492 -0.232999 5 6 0 1.182652 -0.285987 0.504403 6 6 0 0.763596 -1.413618 -0.208481 7 1 0 -1.841688 -1.729139 0.260803 8 1 0 -0.933700 0.170865 1.561816 9 1 0 1.009409 -0.191432 1.565458 10 1 0 0.932423 -1.416776 -1.269901 11 1 0 0.690663 -2.385238 0.244177 12 1 0 -1.590904 -0.789052 -1.275562 13 1 0 -0.711846 2.377463 0.295876 14 1 0 -0.990373 1.450582 -1.246429 15 1 0 1.524693 0.789728 -1.297895 16 1 0 1.833458 1.743658 0.209971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528661 3.8571611 2.5031687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4147491093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.563570319 A.U. after 15 cycles Convg = 0.3048D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004680571 -0.005065252 0.016300142 2 6 0.036128781 0.038183208 -0.023117087 3 6 -0.019710626 0.005535514 0.014824847 4 6 -0.006660305 0.005474789 0.013182541 5 6 -0.003844244 -0.037876296 -0.041070687 6 6 -0.000798348 -0.002720951 0.022414024 7 1 -0.002774071 -0.006181097 -0.001080255 8 1 0.010723313 0.013423162 -0.001172764 9 1 -0.006475578 -0.013678480 -0.007525031 10 1 -0.000962057 0.001066538 0.000079403 11 1 0.001843809 0.003856800 0.003418002 12 1 -0.000756453 -0.000801509 0.000469330 13 1 -0.002494573 -0.005447298 -0.000185098 14 1 0.000861825 -0.001964575 0.000922483 15 1 -0.000871466 0.000377161 0.000600804 16 1 0.000470565 0.005818287 0.001939347 ------------------------------------------------------------------- Cartesian Forces: Max 0.041070687 RMS 0.013607431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024287924 RMS 0.009911646 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.20784 -0.00913 0.00379 0.00984 0.01725 Eigenvalues --- 0.02125 0.02256 0.02444 0.02607 0.02790 Eigenvalues --- 0.02812 0.03025 0.03142 0.03514 0.05430 Eigenvalues --- 0.05804 0.06074 0.06193 0.06294 0.06966 Eigenvalues --- 0.07103 0.07676 0.08545 0.12118 0.13086 Eigenvalues --- 0.14216 0.16712 0.30293 0.35943 0.36058 Eigenvalues --- 0.38045 0.38181 0.38220 0.38244 0.38498 Eigenvalues --- 0.38739 0.38907 0.38937 0.39014 0.41181 Eigenvalues --- 0.46266 0.654051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R12 R1 1 0.55699 -0.55606 0.23084 -0.22912 -0.22747 R9 A7 D6 D24 D27 1 0.22613 0.11099 -0.10625 0.10572 0.10544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 -0.22747 -0.00042 -0.20784 2 R2 0.00417 0.00197 -0.03318 -0.00913 3 R3 0.00347 0.00362 -0.00695 0.00379 4 R4 -0.06730 0.23084 0.00541 0.00984 5 R5 0.00000 0.00034 0.00164 0.01725 6 R6 0.57067 -0.55606 0.00693 0.02125 7 R7 -0.00416 -0.00194 0.00014 0.02256 8 R8 -0.00345 -0.00371 -0.00039 0.02444 9 R9 -0.06460 0.22613 -0.00012 0.02607 10 R10 -0.00345 -0.00354 0.00022 0.02790 11 R11 -0.00416 -0.00188 -0.00070 0.02812 12 R12 0.06742 -0.22912 0.00385 0.03025 13 R13 0.00000 -0.00039 0.01054 0.03142 14 R14 0.00347 0.00361 0.00478 0.03514 15 R15 0.00417 0.00188 0.00384 0.05430 16 R16 -0.57032 0.55699 0.00024 0.05804 17 A1 -0.03756 0.02747 0.00114 0.06074 18 A2 -0.02626 0.03118 0.00048 0.06193 19 A3 -0.01470 -0.00848 -0.00337 0.06294 20 A4 -0.00069 -0.00196 0.00662 0.06966 21 A5 -0.01353 0.00773 0.00188 0.07103 22 A6 0.01407 -0.00593 -0.00325 0.07676 23 A7 -0.10899 0.11099 -0.01072 0.08545 24 A8 0.04039 -0.02924 -0.00009 0.12118 25 A9 0.03024 -0.03422 0.00000 0.13086 26 A10 -0.04560 -0.01763 -0.00043 0.14216 27 A11 -0.02447 0.02143 -0.00997 0.16712 28 A12 0.01508 0.00815 0.00025 0.30293 29 A13 -0.10611 0.09132 0.01052 0.35943 30 A14 -0.00649 0.02442 0.01431 0.36058 31 A15 -0.03071 -0.00657 -0.00096 0.38045 32 A16 0.01157 -0.02531 0.00334 0.38181 33 A17 0.02594 -0.02835 -0.00285 0.38220 34 A18 0.02352 0.00667 0.00063 0.38244 35 A19 0.00105 0.00026 -0.00104 0.38498 36 A20 0.01341 -0.01085 0.00004 0.38739 37 A21 -0.01414 0.01071 -0.00097 0.38907 38 A22 -0.01500 0.02780 0.00017 0.38937 39 A23 -0.02799 0.03029 0.00297 0.39014 40 A24 -0.02404 -0.00639 0.00003 0.41181 41 A25 0.10419 -0.10472 -0.00577 0.46266 42 A26 0.04855 0.01595 0.08115 0.65405 43 A27 0.02315 -0.02167 0.000001000.00000 44 A28 0.11016 -0.09794 0.000001000.00000 45 A29 0.00788 -0.02338 0.000001000.00000 46 A30 0.02741 0.00890 0.000001000.00000 47 D1 0.17914 -0.10537 0.000001000.00000 48 D2 0.17681 -0.10370 0.000001000.00000 49 D3 -0.01758 0.01578 0.000001000.00000 50 D4 -0.01991 0.01745 0.000001000.00000 51 D5 0.06567 -0.06294 0.000001000.00000 52 D6 0.18033 -0.10625 0.000001000.00000 53 D7 -0.01626 0.01584 0.000001000.00000 54 D8 0.06238 -0.06187 0.000001000.00000 55 D9 0.17704 -0.10518 0.000001000.00000 56 D10 -0.01955 0.01690 0.000001000.00000 57 D11 -0.00030 -0.00121 0.000001000.00000 58 D12 -0.01037 -0.00561 0.000001000.00000 59 D13 0.00445 0.00659 0.000001000.00000 60 D14 0.00565 -0.00707 0.000001000.00000 61 D15 -0.00442 -0.01147 0.000001000.00000 62 D16 0.01040 0.00073 0.000001000.00000 63 D17 0.00004 0.00261 0.000001000.00000 64 D18 -0.01004 -0.00179 0.000001000.00000 65 D19 0.00479 0.01040 0.000001000.00000 66 D20 -0.06436 0.06037 0.000001000.00000 67 D21 -0.06220 0.05770 0.000001000.00000 68 D22 0.00263 -0.01665 0.000001000.00000 69 D23 0.00479 -0.01932 0.000001000.00000 70 D24 -0.16408 0.10572 0.000001000.00000 71 D25 -0.16193 0.10305 0.000001000.00000 72 D26 0.00081 -0.01700 0.000001000.00000 73 D27 -0.16627 0.10544 0.000001000.00000 74 D28 0.00483 -0.01911 0.000001000.00000 75 D29 -0.16225 0.10332 0.000001000.00000 76 D30 0.06533 -0.06503 0.000001000.00000 77 D31 0.06300 -0.06336 0.000001000.00000 78 D32 -0.00082 -0.00419 0.000001000.00000 79 D33 -0.01168 -0.00627 0.000001000.00000 80 D34 0.00453 0.00412 0.000001000.00000 81 D35 0.00636 -0.00965 0.000001000.00000 82 D36 -0.00449 -0.01172 0.000001000.00000 83 D37 0.01171 -0.00134 0.000001000.00000 84 D38 -0.00127 0.00137 0.000001000.00000 85 D39 -0.01213 -0.00070 0.000001000.00000 86 D40 0.00408 0.00969 0.000001000.00000 87 D41 -0.06568 0.05776 0.000001000.00000 88 D42 -0.06166 0.05564 0.000001000.00000 RFO step: Lambda0=8.670602248D-07 Lambda=-4.62450912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.04696224 RMS(Int)= 0.00117440 Iteration 2 RMS(Cart)= 0.00150526 RMS(Int)= 0.00041817 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00041817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61320 -0.00987 0.00000 0.01709 0.01732 2.63052 R2 2.03082 -0.00078 0.00000 -0.00107 -0.00107 2.02975 R3 2.03108 -0.00087 0.00000 -0.00042 -0.00042 2.03066 R4 2.63786 -0.01988 0.00000 -0.01726 -0.01705 2.62082 R5 2.04113 -0.00841 0.00000 0.00174 0.00174 2.04287 R6 4.24155 0.02090 0.00000 -0.09147 -0.09156 4.14998 R7 2.03033 -0.00098 0.00000 -0.00002 -0.00002 2.03030 R8 2.03124 -0.00070 0.00000 -0.00059 -0.00059 2.03065 R9 2.61640 -0.01031 0.00000 0.01338 0.01315 2.62955 R10 2.03114 -0.00092 0.00000 0.00020 0.00020 2.03135 R11 2.03107 -0.00103 0.00000 -0.00153 -0.00153 2.02955 R12 2.64249 -0.01983 0.00000 -0.02067 -0.02088 2.62160 R13 2.03950 -0.00769 0.00000 0.00124 0.00124 2.04074 R14 2.03102 -0.00068 0.00000 0.00031 0.00031 2.03133 R15 2.03026 -0.00113 0.00000 -0.00018 -0.00018 2.03008 R16 4.23585 0.02092 0.00000 -0.08777 -0.08767 4.14818 A1 2.09920 0.00001 0.00000 0.01033 0.01092 2.11013 A2 2.07946 -0.00244 0.00000 -0.01560 -0.01500 2.06446 A3 2.01703 0.00213 0.00000 0.00349 0.00232 2.01935 A4 2.05648 0.01811 0.00000 -0.00921 -0.01015 2.04632 A5 2.05944 -0.00772 0.00000 0.02336 0.02251 2.08196 A6 2.11515 -0.01312 0.00000 -0.03339 -0.03343 2.08172 A7 1.63585 0.01076 0.00000 0.02174 0.02209 1.65794 A8 2.11220 -0.00258 0.00000 -0.01116 -0.01115 2.10105 A9 2.04831 0.00139 0.00000 0.02365 0.02372 2.07203 A10 1.74456 0.00476 0.00000 0.00186 0.00185 1.74641 A11 1.75641 -0.01655 0.00000 -0.04271 -0.04294 1.71346 A12 2.02129 0.00136 0.00000 -0.00388 -0.00415 2.01714 A13 1.61610 0.01448 0.00000 0.06076 0.06048 1.67658 A14 1.71833 -0.01472 0.00000 -0.01789 -0.01754 1.70079 A15 1.75208 0.00107 0.00000 -0.02808 -0.02821 1.72387 A16 2.07974 -0.00251 0.00000 -0.02311 -0.02283 2.05691 A17 2.12156 -0.00092 0.00000 0.01001 0.01013 2.13169 A18 2.00335 0.00267 0.00000 0.00565 0.00516 2.00852 A19 2.03332 0.01730 0.00000 0.00508 0.00509 2.03841 A20 2.06686 -0.00748 0.00000 0.01753 0.01689 2.08375 A21 2.12205 -0.01263 0.00000 -0.03757 -0.03786 2.08419 A22 2.04741 0.00127 0.00000 0.01584 0.01606 2.06346 A23 2.13511 -0.00359 0.00000 -0.01223 -0.01237 2.12274 A24 2.00876 0.00185 0.00000 -0.00202 -0.00201 2.00675 A25 1.58580 0.01483 0.00000 0.07696 0.07722 1.66302 A26 1.76462 0.00078 0.00000 -0.03382 -0.03486 1.72976 A27 1.75717 -0.01549 0.00000 -0.04075 -0.04060 1.71657 A28 1.66829 0.01051 0.00000 0.00431 0.00388 1.67217 A29 1.71980 -0.01586 0.00000 -0.02085 -0.02063 1.69917 A30 1.72711 0.00537 0.00000 0.01214 0.01237 1.73947 D1 -2.98237 -0.01162 0.00000 -0.06014 -0.06016 -3.04253 D2 0.49597 -0.00053 0.00000 0.00646 0.00725 0.50322 D3 -0.29710 -0.01179 0.00000 -0.06372 -0.06398 -0.36107 D4 -3.10194 -0.00070 0.00000 0.00288 0.00343 -3.09851 D5 -1.50047 0.02429 0.00000 0.08747 0.08693 -1.41354 D6 2.96817 0.01235 0.00000 0.07386 0.07333 3.04150 D7 0.31469 0.01156 0.00000 0.05524 0.05476 0.36945 D8 1.29309 0.01419 0.00000 0.03029 0.03086 1.32395 D9 -0.52145 0.00225 0.00000 0.01669 0.01726 -0.50419 D10 3.10825 0.00146 0.00000 -0.00194 -0.00131 3.10694 D11 -0.03585 0.00238 0.00000 0.02675 0.02621 -0.00964 D12 2.05837 0.00065 0.00000 0.01271 0.01224 2.07061 D13 -2.17816 -0.00043 0.00000 0.00624 0.00619 -2.17197 D14 2.10036 0.00329 0.00000 0.02099 0.02071 2.12107 D15 -2.08861 0.00156 0.00000 0.00695 0.00674 -2.08187 D16 -0.04196 0.00048 0.00000 0.00047 0.00069 -0.04127 D17 -2.10824 0.00118 0.00000 0.00446 0.00439 -2.10384 D18 -0.01402 -0.00055 0.00000 -0.00958 -0.00957 -0.02359 D19 2.03263 -0.00163 0.00000 -0.01605 -0.01563 2.01700 D20 1.45736 -0.02100 0.00000 -0.04624 -0.04729 1.41007 D21 -1.32253 -0.01038 0.00000 0.00441 0.00409 -1.31845 D22 -0.30847 -0.01196 0.00000 -0.05705 -0.05723 -0.36570 D23 -3.08836 -0.00134 0.00000 -0.00641 -0.00586 -3.09422 D24 -3.01304 -0.01059 0.00000 -0.03855 -0.03889 -3.05193 D25 0.49025 0.00003 0.00000 0.01209 0.01248 0.50273 D26 0.32754 0.01172 0.00000 0.04852 0.04817 0.37571 D27 2.99938 0.01114 0.00000 0.05219 0.05203 3.05141 D28 3.09515 0.00216 0.00000 0.00878 0.00897 3.10412 D29 -0.51620 0.00158 0.00000 0.01245 0.01283 -0.50336 D30 1.49607 -0.02148 0.00000 -0.06868 -0.06922 1.42685 D31 -1.30877 -0.01039 0.00000 -0.00209 -0.00182 -1.31059 D32 -0.01704 0.00221 0.00000 0.01164 0.01198 -0.00507 D33 -2.08941 0.00162 0.00000 -0.00160 -0.00140 -2.09081 D34 2.14746 0.00239 0.00000 0.00278 0.00299 2.15044 D35 -2.13093 -0.00144 0.00000 -0.01273 -0.01201 -2.14294 D36 2.07989 -0.00203 0.00000 -0.02596 -0.02539 2.05450 D37 0.03357 -0.00127 0.00000 -0.02158 -0.02100 0.01257 D38 2.07559 0.00112 0.00000 0.00792 0.00746 2.08305 D39 0.00322 0.00053 0.00000 -0.00532 -0.00592 -0.00270 D40 -2.04310 0.00129 0.00000 -0.00094 -0.00153 -2.04462 D41 -1.46340 0.02383 0.00000 0.06662 0.06628 -1.39711 D42 1.30421 0.01427 0.00000 0.02687 0.02709 1.33130 Item Value Threshold Converged? Maximum Force 0.024288 0.000450 NO RMS Force 0.009912 0.000300 NO Maximum Displacement 0.152704 0.001800 NO RMS Displacement 0.046846 0.001200 NO Predicted change in Energy=-1.413875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525682 1.837521 -0.796775 2 6 0 -0.791975 1.575613 0.356816 3 6 0 0.465546 1.013431 0.195516 4 6 0 -0.273938 -1.038307 -0.061949 5 6 0 -1.622672 -0.727434 0.081360 6 6 0 -2.268155 -0.214514 -1.034367 7 1 0 -2.466174 2.353931 -0.746981 8 1 0 -1.311304 1.448435 1.296376 9 1 0 -2.016815 -0.518632 1.064856 10 1 0 -1.839832 -0.404694 -2.001760 11 1 0 -3.325524 -0.024693 -1.035772 12 1 0 -0.996936 1.921067 -1.728530 13 1 0 1.111668 0.875161 1.042702 14 1 0 0.960000 1.117759 -0.752819 15 1 0 0.101710 -1.198062 -1.056367 16 1 0 0.288736 -1.514406 0.719191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392011 0.000000 3 C 2.372500 1.386876 0.000000 4 C 3.221370 2.697463 2.196077 0.000000 5 C 2.712845 2.463729 2.721084 1.391496 0.000000 6 C 2.195123 2.705374 3.239380 2.366671 1.387293 7 H 1.074097 2.151068 3.358605 4.096639 3.300373 8 H 2.139773 1.081041 2.135022 3.017459 2.511497 9 H 3.042753 2.527334 3.043860 2.139479 1.079912 10 H 2.564802 3.253075 3.486240 2.572228 2.119130 11 H 2.600844 3.304414 4.118978 3.359750 2.154423 12 H 1.074579 2.123680 2.581591 3.472480 3.268304 13 H 3.356401 2.141244 1.074391 2.607972 3.311964 14 H 2.588166 2.123754 1.074573 2.578474 3.281888 15 H 3.454064 3.238677 2.567155 1.074942 2.118822 16 H 4.101912 3.293549 2.587558 1.073989 2.163246 6 7 8 9 10 6 C 0.000000 7 H 2.592048 0.000000 8 H 3.018828 2.515742 0.000000 9 H 2.135977 3.425828 2.102546 0.000000 10 H 1.074932 3.094638 3.819833 3.073831 0.000000 11 H 1.074273 2.545532 3.415567 2.523754 1.812405 12 H 2.580420 1.819196 3.077705 3.846465 2.488834 13 H 4.113977 4.265054 2.502756 3.424990 4.429236 14 H 3.503599 3.642366 3.076909 3.852681 3.422978 15 H 2.565952 4.393905 3.812604 3.073981 2.300606 16 H 3.361901 4.970234 3.416386 2.535077 3.628476 11 12 13 14 15 11 H 0.000000 12 H 3.112590 0.000000 13 H 4.981813 3.635912 0.000000 14 H 4.444207 2.329574 1.818173 0.000000 15 H 3.622589 3.374580 3.118390 2.488339 0.000000 16 H 4.285093 4.409849 2.547921 3.089612 1.813190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005471 1.261548 -0.213941 2 6 0 1.221637 0.088344 0.503387 3 6 0 1.188978 -1.103826 -0.204490 4 6 0 -1.001630 -1.258125 -0.218006 5 6 0 -1.235640 -0.089824 0.500724 6 6 0 -1.183802 1.101504 -0.208243 7 1 0 1.106960 2.222055 0.255964 8 1 0 1.031900 0.076599 1.567582 9 1 0 -1.064780 -0.080346 1.566992 10 1 0 -1.321928 1.065529 -1.273656 11 1 0 -1.432112 2.040912 0.249925 12 1 0 1.160481 1.244199 -1.277140 13 1 0 1.439406 -2.029960 0.279120 14 1 0 1.346876 -1.077884 -1.267083 15 1 0 -1.136897 -1.227601 -1.283966 16 1 0 -1.099992 -2.231222 0.225683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476504 3.9104269 2.5209532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9372174615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.575416539 A.U. after 15 cycles Convg = 0.2072D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003229339 -0.003431076 0.019995056 2 6 0.020786017 0.028592144 -0.027927111 3 6 -0.011385916 0.000717431 0.014047695 4 6 -0.010911911 0.004072719 0.012041118 5 6 0.006888532 -0.029968820 -0.029597206 6 6 -0.002888939 0.001384502 0.014132157 7 1 -0.001121162 -0.003314935 0.000160386 8 1 0.006939406 0.013092766 -0.003228696 9 1 -0.002730229 -0.013285516 -0.005630894 10 1 -0.000848659 -0.000068461 0.000337679 11 1 0.001326220 0.003280648 0.002435036 12 1 -0.000934285 0.000646664 0.000164673 13 1 -0.001312831 -0.004326493 -0.000412305 14 1 0.000130384 0.000038824 0.000800927 15 1 0.000462230 -0.000719717 0.000873948 16 1 -0.001169516 0.003289318 0.001807539 ------------------------------------------------------------------- Cartesian Forces: Max 0.029968820 RMS 0.010808907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018732687 RMS 0.007801884 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.20772 0.00205 0.00686 0.01264 0.01807 Eigenvalues --- 0.02156 0.02253 0.02520 0.02624 0.02772 Eigenvalues --- 0.02801 0.03029 0.03485 0.03942 0.05529 Eigenvalues --- 0.05786 0.06078 0.06201 0.06814 0.06852 Eigenvalues --- 0.07052 0.07948 0.08838 0.11845 0.13316 Eigenvalues --- 0.14118 0.16391 0.30181 0.35902 0.36019 Eigenvalues --- 0.38050 0.38202 0.38241 0.38492 0.38572 Eigenvalues --- 0.38737 0.38907 0.38936 0.39477 0.41147 Eigenvalues --- 0.46187 0.649051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R12 1 0.55945 -0.55929 -0.22942 0.22878 0.22766 R9 A7 D1 D24 A25 1 -0.22743 -0.10619 0.10588 -0.10554 0.10406 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06642 0.22878 0.00014 -0.20772 2 R2 0.00417 -0.00197 0.00609 0.00205 3 R3 0.00346 -0.00360 -0.01157 0.00686 4 R4 -0.06575 -0.22942 -0.01404 0.01264 5 R5 0.00000 -0.00037 -0.00459 0.01807 6 R6 0.57156 0.55945 -0.00692 0.02156 7 R7 -0.00416 0.00193 -0.00013 0.02253 8 R8 -0.00346 0.00372 -0.00233 0.02520 9 R9 -0.06610 -0.22743 0.00113 0.02624 10 R10 -0.00346 0.00352 0.00076 0.02772 11 R11 -0.00416 0.00189 -0.00027 0.02801 12 R12 0.06547 0.22766 0.00004 0.03029 13 R13 0.00000 0.00040 0.00368 0.03485 14 R14 0.00346 -0.00362 -0.01768 0.03942 15 R15 0.00417 -0.00188 -0.00218 0.05529 16 R16 -0.57147 -0.55929 0.00030 0.05786 17 A1 -0.04021 -0.02734 0.00104 0.06078 18 A2 -0.02724 -0.03172 0.00083 0.06201 19 A3 -0.01242 0.00840 0.00713 0.06814 20 A4 0.00084 0.00328 0.00597 0.06852 21 A5 -0.01368 -0.00768 -0.00001 0.07052 22 A6 0.01296 0.00505 -0.00907 0.07948 23 A7 -0.10584 -0.10619 -0.00146 0.08838 24 A8 0.04101 0.02899 -0.00001 0.11845 25 A9 0.02725 0.03122 0.00063 0.13316 26 A10 -0.04849 0.01369 -0.00034 0.14118 27 A11 -0.02303 -0.01961 -0.00704 0.16391 28 A12 0.01312 -0.00815 0.00008 0.30181 29 A13 -0.10804 -0.09129 0.01142 0.35902 30 A14 -0.00715 -0.02535 0.00803 0.36019 31 A15 -0.02914 0.00580 -0.00009 0.38050 32 A16 0.01333 0.02709 -0.00009 0.38202 33 A17 0.02773 0.02863 -0.00003 0.38241 34 A18 0.02345 -0.00638 -0.00085 0.38492 35 A19 -0.00081 -0.00154 0.00150 0.38572 36 A20 0.01379 0.01072 0.00005 0.38737 37 A21 -0.01306 -0.00956 -0.00070 0.38907 38 A22 -0.01348 -0.02621 -0.00004 0.38936 39 A23 -0.02849 -0.03028 -0.00291 0.39477 40 A24 -0.02395 0.00601 -0.00012 0.41147 41 A25 0.10667 0.10406 -0.00284 0.46187 42 A26 0.04744 -0.01487 0.06437 0.64905 43 A27 0.02325 0.02244 0.000001000.00000 44 A28 0.10711 0.09283 0.000001000.00000 45 A29 0.00713 0.02264 0.000001000.00000 46 A30 0.03023 -0.00487 0.000001000.00000 47 D1 0.17977 0.10588 0.000001000.00000 48 D2 0.17636 0.10294 0.000001000.00000 49 D3 -0.01715 -0.01492 0.000001000.00000 50 D4 -0.02056 -0.01786 0.000001000.00000 51 D5 0.06490 0.06033 0.000001000.00000 52 D6 0.17891 0.10384 0.000001000.00000 53 D7 -0.01744 -0.01745 0.000001000.00000 54 D8 0.06192 0.06022 0.000001000.00000 55 D9 0.17594 0.10373 0.000001000.00000 56 D10 -0.02042 -0.01756 0.000001000.00000 57 D11 0.00016 0.00196 0.000001000.00000 58 D12 -0.01013 0.00576 0.000001000.00000 59 D13 0.00591 -0.00562 0.000001000.00000 60 D14 0.00438 0.00693 0.000001000.00000 61 D15 -0.00591 0.01073 0.000001000.00000 62 D16 0.01013 -0.00065 0.000001000.00000 63 D17 -0.00070 -0.00353 0.000001000.00000 64 D18 -0.01099 0.00027 0.000001000.00000 65 D19 0.00505 -0.01111 0.000001000.00000 66 D20 -0.06435 -0.05863 0.000001000.00000 67 D21 -0.06093 -0.05526 0.000001000.00000 68 D22 0.00167 0.01595 0.000001000.00000 69 D23 0.00510 0.01932 0.000001000.00000 70 D24 -0.16515 -0.10554 0.000001000.00000 71 D25 -0.16173 -0.10217 0.000001000.00000 72 D26 0.00172 0.01752 0.000001000.00000 73 D27 -0.16450 -0.10349 0.000001000.00000 74 D28 0.00493 0.01916 0.000001000.00000 75 D29 -0.16130 -0.10185 0.000001000.00000 76 D30 0.06486 0.06370 0.000001000.00000 77 D31 0.06145 0.06076 0.000001000.00000 78 D32 -0.00100 0.00353 0.000001000.00000 79 D33 -0.01057 0.00702 0.000001000.00000 80 D34 0.00552 -0.00393 0.000001000.00000 81 D35 0.00401 0.00907 0.000001000.00000 82 D36 -0.00557 0.01255 0.000001000.00000 83 D37 0.01052 0.00160 0.000001000.00000 84 D38 -0.00096 -0.00178 0.000001000.00000 85 D39 -0.01053 0.00171 0.000001000.00000 86 D40 0.00555 -0.00924 0.000001000.00000 87 D41 -0.06455 -0.05582 0.000001000.00000 88 D42 -0.06135 -0.05419 0.000001000.00000 RFO step: Lambda0=9.210129422D-08 Lambda=-2.59143511D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.03931382 RMS(Int)= 0.00093710 Iteration 2 RMS(Cart)= 0.00142902 RMS(Int)= 0.00026906 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00026906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63052 -0.01379 0.00000 -0.01217 -0.01208 2.61844 R2 2.02975 -0.00060 0.00000 -0.00022 -0.00022 2.02953 R3 2.03066 -0.00055 0.00000 0.00032 0.00032 2.03098 R4 2.62082 -0.00952 0.00000 0.00615 0.00636 2.62718 R5 2.04287 -0.00768 0.00000 -0.00085 -0.00085 2.04202 R6 4.14998 0.01695 0.00000 -0.08976 -0.08973 4.06026 R7 2.03030 -0.00056 0.00000 -0.00073 -0.00073 2.02957 R8 2.03065 -0.00064 0.00000 0.00024 0.00024 2.03088 R9 2.62955 -0.01309 0.00000 -0.01184 -0.01205 2.61750 R10 2.03135 -0.00054 0.00000 0.00001 0.00001 2.03136 R11 2.02955 -0.00076 0.00000 -0.00027 -0.00027 2.02928 R12 2.62160 -0.00896 0.00000 0.00610 0.00600 2.62760 R13 2.04074 -0.00670 0.00000 0.00142 0.00142 2.04215 R14 2.03133 -0.00063 0.00000 -0.00010 -0.00010 2.03122 R15 2.03008 -0.00073 0.00000 -0.00083 -0.00083 2.02925 R16 4.14818 0.01670 0.00000 -0.09111 -0.09114 4.05704 A1 2.11013 -0.00138 0.00000 -0.00135 -0.00135 2.10878 A2 2.06446 -0.00009 0.00000 0.00221 0.00238 2.06684 A3 2.01935 0.00090 0.00000 -0.00461 -0.00477 2.01458 A4 2.04632 0.01552 0.00000 0.00122 0.00032 2.04664 A5 2.08196 -0.00879 0.00000 -0.01840 -0.01854 2.06341 A6 2.08172 -0.00890 0.00000 -0.00210 -0.00239 2.07933 A7 1.65794 0.00951 0.00000 0.06264 0.06234 1.72027 A8 2.10105 -0.00051 0.00000 0.00599 0.00600 2.10705 A9 2.07203 -0.00086 0.00000 -0.01121 -0.01083 2.06120 A10 1.74641 0.00249 0.00000 -0.01675 -0.01710 1.72931 A11 1.71346 -0.01177 0.00000 -0.03074 -0.03060 1.68286 A12 2.01714 0.00106 0.00000 -0.00263 -0.00314 2.01399 A13 1.67658 0.00887 0.00000 0.02404 0.02323 1.69981 A14 1.70079 -0.01197 0.00000 -0.01949 -0.01932 1.68148 A15 1.72387 0.00416 0.00000 0.00611 0.00664 1.73051 A16 2.05691 0.00038 0.00000 0.00760 0.00788 2.06480 A17 2.13169 -0.00262 0.00000 -0.01356 -0.01371 2.11798 A18 2.00852 0.00143 0.00000 0.00070 0.00062 2.00913 A19 2.03841 0.01440 0.00000 0.00743 0.00731 2.04572 A20 2.08375 -0.00815 0.00000 -0.01935 -0.01969 2.06406 A21 2.08419 -0.00841 0.00000 -0.00362 -0.00399 2.08020 A22 2.06346 -0.00036 0.00000 -0.00615 -0.00578 2.05768 A23 2.12274 -0.00183 0.00000 -0.00611 -0.00635 2.11639 A24 2.00675 0.00155 0.00000 0.00259 0.00228 2.00904 A25 1.66302 0.00906 0.00000 0.03621 0.03577 1.69879 A26 1.72976 0.00391 0.00000 0.00050 0.00055 1.73032 A27 1.71657 -0.01222 0.00000 -0.02970 -0.02963 1.68694 A28 1.67217 0.00941 0.00000 0.05091 0.05029 1.72247 A29 1.69917 -0.01151 0.00000 -0.02031 -0.02026 1.67891 A30 1.73947 0.00280 0.00000 -0.01127 -0.01083 1.72864 D1 -3.04253 -0.00862 0.00000 -0.05893 -0.05887 -3.10140 D2 0.50322 -0.00093 0.00000 -0.00793 -0.00807 0.49515 D3 -0.36107 -0.00977 0.00000 -0.06921 -0.06907 -0.43015 D4 -3.09851 -0.00208 0.00000 -0.01820 -0.01827 -3.11678 D5 -1.41354 0.01769 0.00000 0.07954 0.07997 -1.33358 D6 3.04150 0.00889 0.00000 0.05850 0.05851 3.10001 D7 0.36945 0.00938 0.00000 0.07788 0.07792 0.44737 D8 1.32395 0.01003 0.00000 0.02463 0.02483 1.34877 D9 -0.50419 0.00123 0.00000 0.00360 0.00337 -0.50082 D10 3.10694 0.00172 0.00000 0.02298 0.02278 3.12972 D11 -0.00964 -0.00094 0.00000 -0.01233 -0.01254 -0.02217 D12 2.07061 -0.00102 0.00000 -0.00329 -0.00360 2.06702 D13 -2.17197 -0.00147 0.00000 -0.00585 -0.00612 -2.17810 D14 2.12107 0.00157 0.00000 0.00685 0.00671 2.12778 D15 -2.08187 0.00149 0.00000 0.01589 0.01565 -2.06622 D16 -0.04127 0.00104 0.00000 0.01332 0.01312 -0.02815 D17 -2.10384 0.00006 0.00000 -0.00872 -0.00839 -2.11224 D18 -0.02359 -0.00003 0.00000 0.00032 0.00055 -0.02305 D19 2.01700 -0.00047 0.00000 -0.00224 -0.00198 2.01502 D20 1.41007 -0.01844 0.00000 -0.06753 -0.06753 1.34254 D21 -1.31845 -0.01102 0.00000 -0.02724 -0.02721 -1.34565 D22 -0.36570 -0.00973 0.00000 -0.06025 -0.06020 -0.42591 D23 -3.09422 -0.00230 0.00000 -0.01996 -0.01988 -3.11410 D24 -3.05193 -0.00811 0.00000 -0.04754 -0.04781 -3.09975 D25 0.50273 -0.00069 0.00000 -0.00725 -0.00749 0.49524 D26 0.37571 0.00934 0.00000 0.06856 0.06872 0.44443 D27 3.05141 0.00822 0.00000 0.04575 0.04618 3.09759 D28 3.10412 0.00199 0.00000 0.02437 0.02417 3.12829 D29 -0.50336 0.00086 0.00000 0.00156 0.00163 -0.50173 D30 1.42685 -0.01873 0.00000 -0.08236 -0.08229 1.34456 D31 -1.31059 -0.01105 0.00000 -0.03136 -0.03148 -1.34207 D32 -0.00507 -0.00011 0.00000 -0.01711 -0.01669 -0.02175 D33 -2.09081 0.00050 0.00000 -0.01742 -0.01690 -2.10772 D34 2.15044 0.00120 0.00000 -0.01229 -0.01196 2.13848 D35 -2.14294 -0.00176 0.00000 -0.02483 -0.02478 -2.16772 D36 2.05450 -0.00115 0.00000 -0.02514 -0.02500 2.02950 D37 0.01257 -0.00045 0.00000 -0.02001 -0.02006 -0.00749 D38 2.08305 -0.00052 0.00000 -0.01245 -0.01256 2.07050 D39 -0.00270 0.00009 0.00000 -0.01277 -0.01277 -0.01547 D40 -2.04462 0.00079 0.00000 -0.00764 -0.00783 -2.05246 D41 -1.39711 0.01736 0.00000 0.06437 0.06487 -1.33225 D42 1.33130 0.01001 0.00000 0.02018 0.02032 1.35162 Item Value Threshold Converged? Maximum Force 0.018733 0.000450 NO RMS Force 0.007802 0.000300 NO Maximum Displacement 0.174320 0.001800 NO RMS Displacement 0.039227 0.001200 NO Predicted change in Energy=-1.019218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535492 1.824419 -0.800046 2 6 0 -0.786803 1.617656 0.347408 3 6 0 0.443133 0.986496 0.200212 4 6 0 -0.259805 -1.026744 -0.062857 5 6 0 -1.613047 -0.761421 0.067146 6 6 0 -2.255714 -0.185709 -1.023237 7 1 0 -2.477066 2.339255 -0.757452 8 1 0 -1.308113 1.540681 1.290802 9 1 0 -2.009460 -0.597991 1.059103 10 1 0 -1.836595 -0.351407 -1.999068 11 1 0 -3.311352 0.010555 -1.008028 12 1 0 -1.022353 1.878268 -1.742848 13 1 0 1.085659 0.832440 1.046918 14 1 0 0.941809 1.064624 -0.748573 15 1 0 0.140046 -1.163923 -1.051197 16 1 0 0.293805 -1.505020 0.723218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385618 0.000000 3 C 2.370145 1.390242 0.000000 4 C 3.209354 2.727434 2.148595 0.000000 5 C 2.728480 2.534015 2.701998 1.385122 0.000000 6 C 2.146892 2.699720 3.186638 2.369245 1.390468 7 H 1.073980 2.144390 3.357773 4.090068 3.322752 8 H 2.122228 1.080593 2.136205 3.085938 2.624879 9 H 3.090170 2.628781 3.043600 2.122243 1.080662 10 H 2.502506 3.238089 3.438601 2.586746 2.118330 11 H 2.546967 3.285320 4.063061 3.358761 2.153180 12 H 1.074749 2.119569 2.591985 3.441357 3.254682 13 H 3.356446 2.147555 1.074004 2.549204 3.283803 14 H 2.591709 2.120169 1.074698 2.507569 3.244554 15 H 3.435213 3.248435 2.506429 1.074949 2.118026 16 H 4.092899 3.325666 2.550193 1.073846 2.149292 6 7 8 9 10 6 C 0.000000 7 H 2.548545 0.000000 8 H 3.038609 2.489882 0.000000 9 H 2.136997 3.485103 2.262629 0.000000 10 H 1.074878 3.031745 3.831779 3.072961 0.000000 11 H 1.073835 2.486296 3.411579 2.517594 1.813308 12 H 2.509784 1.816509 3.065722 3.867449 2.387486 13 H 4.060412 4.268402 2.508233 3.409699 4.383959 14 H 3.444260 3.648763 3.073732 3.839527 3.359823 15 H 2.587924 4.382673 3.859664 3.064967 2.337894 16 H 3.360169 4.964732 3.487777 2.498110 3.644210 11 12 13 14 15 11 H 0.000000 12 H 3.044311 0.000000 13 H 4.922602 3.649694 0.000000 14 H 4.389505 2.347026 1.816147 0.000000 15 H 3.646013 3.329336 3.046595 2.387641 0.000000 16 H 4.276837 4.388666 2.489083 3.031361 1.813432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223526 1.038286 -0.217225 2 6 0 1.257032 -0.152781 0.490005 3 6 0 0.907056 -1.310536 -0.195483 4 6 0 -1.224025 -1.037635 -0.217301 5 6 0 -1.258490 0.152804 0.489969 6 6 0 -0.905983 1.310066 -0.195512 7 1 0 1.518069 1.961582 0.245593 8 1 0 1.122706 -0.114827 1.561544 9 1 0 -1.128222 0.114982 1.562084 10 1 0 -1.032455 1.320615 -1.262871 11 1 0 -0.948439 2.272966 0.277925 12 1 0 1.333567 1.002013 -1.285710 13 1 0 0.950332 -2.268683 0.287802 14 1 0 1.037159 -1.326101 -1.262163 15 1 0 -1.327766 -0.998432 -1.286514 16 1 0 -1.519646 -1.965343 0.235590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610188 3.9475462 2.5301794 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4354080972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.585074117 A.U. after 15 cycles Convg = 0.2282D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005005156 -0.001282792 0.012072093 2 6 0.019000149 0.013680947 -0.019698292 3 6 -0.008958721 0.003562774 0.012175929 4 6 -0.005450699 0.002257464 0.009923594 5 6 0.002249505 -0.016124461 -0.024875302 6 6 -0.002917895 -0.001547898 0.013329290 7 1 -0.000572317 -0.001826600 0.000306721 8 1 0.006906901 0.010764437 -0.001992608 9 1 -0.003223060 -0.011096352 -0.005821418 10 1 -0.001336753 -0.000515984 -0.000123288 11 1 0.000613761 0.001345114 0.001716030 12 1 -0.000644141 0.001385375 0.000190280 13 1 -0.001094594 -0.001635164 0.000088531 14 1 0.000923883 0.000399558 0.000909433 15 1 0.000056292 -0.001392492 0.000668388 16 1 -0.000547156 0.002026073 0.001130622 ------------------------------------------------------------------- Cartesian Forces: Max 0.024875302 RMS 0.007796383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013833590 RMS 0.005776849 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.20755 0.00284 0.00955 0.01643 0.01807 Eigenvalues --- 0.02089 0.02248 0.02503 0.02617 0.02747 Eigenvalues --- 0.02789 0.03010 0.03476 0.04335 0.05480 Eigenvalues --- 0.05756 0.06069 0.06193 0.06725 0.06958 Eigenvalues --- 0.06994 0.07983 0.08950 0.11604 0.13223 Eigenvalues --- 0.14004 0.15932 0.30048 0.35774 0.35995 Eigenvalues --- 0.38049 0.38202 0.38239 0.38486 0.38583 Eigenvalues --- 0.38736 0.38907 0.38934 0.39512 0.41114 Eigenvalues --- 0.46105 0.639031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R12 R1 1 0.56388 -0.56127 0.22986 -0.22815 -0.22796 R9 A7 D24 D6 D1 1 0.22653 0.10416 0.10398 -0.10388 -0.10331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06556 -0.22796 -0.00044 -0.20755 2 R2 0.00417 0.00197 -0.00193 0.00284 3 R3 0.00346 0.00358 0.00079 0.00955 4 R4 -0.06646 0.22986 0.01115 0.01643 5 R5 0.00000 0.00034 0.00845 0.01807 6 R6 0.57308 -0.56127 0.00495 0.02089 7 R7 -0.00416 -0.00193 0.00016 0.02248 8 R8 -0.00346 -0.00371 -0.00162 0.02503 9 R9 -0.06506 0.22653 0.00108 0.02617 10 R10 -0.00346 -0.00352 0.00010 0.02747 11 R11 -0.00416 -0.00189 -0.00010 0.02789 12 R12 0.06604 -0.22815 -0.00019 0.03010 13 R13 0.00000 -0.00042 0.00082 0.03476 14 R14 0.00346 0.00360 -0.01493 0.04335 15 R15 0.00417 0.00188 -0.00025 0.05480 16 R16 -0.57276 0.56388 -0.00008 0.05756 17 A1 -0.04282 0.02815 0.00109 0.06069 18 A2 -0.02672 0.03090 0.00071 0.06193 19 A3 -0.01179 -0.00776 0.00336 0.06725 20 A4 0.00043 -0.00299 0.00615 0.06958 21 A5 -0.01270 0.00690 0.00065 0.06994 22 A6 0.01228 -0.00420 -0.00701 0.07983 23 A7 -0.10705 0.10416 -0.00354 0.08950 24 A8 0.04429 -0.02973 -0.00001 0.11604 25 A9 0.02860 -0.03195 0.00049 0.13223 26 A10 -0.04851 -0.01161 -0.00028 0.14004 27 A11 -0.02282 0.02007 -0.00447 0.15932 28 A12 0.01222 0.00762 0.00014 0.30048 29 A13 -0.10674 0.08732 0.01040 0.35774 30 A14 -0.00607 0.02472 0.00269 0.35995 31 A15 -0.03164 -0.00189 0.00004 0.38049 32 A16 0.01308 -0.02676 0.00005 0.38202 33 A17 0.02957 -0.02926 -0.00007 0.38239 34 A18 0.02371 0.00571 -0.00077 0.38486 35 A19 -0.00027 0.00134 -0.00117 0.38583 36 A20 0.01293 -0.00977 -0.00010 0.38736 37 A21 -0.01252 0.00892 -0.00052 0.38907 38 A22 -0.01482 0.02746 0.00003 0.38934 39 A23 -0.03083 0.03114 0.00227 0.39512 40 A24 -0.02419 -0.00535 0.00028 0.41114 41 A25 0.10524 -0.10101 0.00138 0.46105 42 A26 0.04932 0.01152 0.04719 0.63903 43 A27 0.02261 -0.02144 0.000001000.00000 44 A28 0.10807 -0.09185 0.000001000.00000 45 A29 0.00652 -0.02230 0.000001000.00000 46 A30 0.03076 0.00244 0.000001000.00000 47 D1 0.17850 -0.10331 0.000001000.00000 48 D2 0.17521 -0.10151 0.000001000.00000 49 D3 -0.01762 0.01645 0.000001000.00000 50 D4 -0.02091 0.01825 0.000001000.00000 51 D5 0.06348 -0.05873 0.000001000.00000 52 D6 0.17842 -0.10388 0.000001000.00000 53 D7 -0.01731 0.01629 0.000001000.00000 54 D8 0.06005 -0.05756 0.000001000.00000 55 D9 0.17499 -0.10270 0.000001000.00000 56 D10 -0.02074 0.01747 0.000001000.00000 57 D11 0.00037 -0.00183 0.000001000.00000 58 D12 -0.00903 -0.00645 0.000001000.00000 59 D13 0.00753 0.00491 0.000001000.00000 60 D14 0.00217 -0.00625 0.000001000.00000 61 D15 -0.00723 -0.01087 0.000001000.00000 62 D16 0.00934 0.00048 0.000001000.00000 63 D17 -0.00069 0.00397 0.000001000.00000 64 D18 -0.01009 -0.00066 0.000001000.00000 65 D19 0.00647 0.01070 0.000001000.00000 66 D20 -0.06288 0.05680 0.000001000.00000 67 D21 -0.05987 0.05329 0.000001000.00000 68 D22 0.00243 -0.01570 0.000001000.00000 69 D23 0.00544 -0.01921 0.000001000.00000 70 D24 -0.16349 0.10398 0.000001000.00000 71 D25 -0.16048 0.10048 0.000001000.00000 72 D26 0.00158 -0.01813 0.000001000.00000 73 D27 -0.16414 0.10180 0.000001000.00000 74 D28 0.00540 -0.01963 0.000001000.00000 75 D29 -0.16032 0.10030 0.000001000.00000 76 D30 0.06313 -0.05947 0.000001000.00000 77 D31 0.05984 -0.05767 0.000001000.00000 78 D32 -0.00101 -0.00335 0.000001000.00000 79 D33 -0.01007 -0.00703 0.000001000.00000 80 D34 0.00718 0.00319 0.000001000.00000 81 D35 0.00207 -0.00794 0.000001000.00000 82 D36 -0.00699 -0.01163 0.000001000.00000 83 D37 0.01026 -0.00141 0.000001000.00000 84 D38 -0.00171 0.00279 0.000001000.00000 85 D39 -0.01077 -0.00090 0.000001000.00000 86 D40 0.00648 0.00932 0.000001000.00000 87 D41 -0.06394 0.05308 0.000001000.00000 88 D42 -0.06012 0.05158 0.000001000.00000 RFO step: Lambda0=9.260787614D-07 Lambda=-1.58155458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.03609206 RMS(Int)= 0.00086331 Iteration 2 RMS(Cart)= 0.00133359 RMS(Int)= 0.00025196 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00025196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61844 -0.00504 0.00000 0.00667 0.00673 2.62517 R2 2.02953 -0.00036 0.00000 -0.00035 -0.00035 2.02918 R3 2.03098 -0.00041 0.00000 0.00031 0.00031 2.03130 R4 2.62718 -0.00898 0.00000 -0.00861 -0.00877 2.61841 R5 2.04202 -0.00584 0.00000 0.00084 0.00084 2.04286 R6 4.06026 0.01383 0.00000 -0.08282 -0.08282 3.97744 R7 2.02957 -0.00035 0.00000 0.00002 0.00002 2.02959 R8 2.03088 -0.00035 0.00000 0.00030 0.00030 2.03118 R9 2.61750 -0.00519 0.00000 0.00823 0.00840 2.62590 R10 2.03136 -0.00042 0.00000 0.00012 0.00012 2.03148 R11 2.02928 -0.00036 0.00000 -0.00036 -0.00036 2.02892 R12 2.62760 -0.00880 0.00000 -0.00882 -0.00888 2.61873 R13 2.04215 -0.00584 0.00000 -0.00065 -0.00065 2.04150 R14 2.03122 -0.00033 0.00000 0.00028 0.00028 2.03150 R15 2.02925 -0.00033 0.00000 0.00015 0.00015 2.02941 R16 4.05704 0.01360 0.00000 -0.07903 -0.07904 3.97800 A1 2.10878 -0.00070 0.00000 -0.00294 -0.00327 2.10551 A2 2.06684 -0.00065 0.00000 -0.00605 -0.00583 2.06100 A3 2.01458 0.00052 0.00000 -0.00393 -0.00419 2.01039 A4 2.04664 0.01182 0.00000 0.00975 0.00935 2.05599 A5 2.06341 -0.00584 0.00000 -0.00491 -0.00496 2.05845 A6 2.07933 -0.00729 0.00000 -0.01854 -0.01865 2.06068 A7 1.72027 0.00479 0.00000 0.02718 0.02617 1.74644 A8 2.10705 -0.00148 0.00000 -0.00622 -0.00627 2.10078 A9 2.06120 0.00065 0.00000 0.00367 0.00381 2.06500 A10 1.72931 0.00428 0.00000 0.00637 0.00677 1.73607 A11 1.68286 -0.00844 0.00000 -0.01715 -0.01686 1.66600 A12 2.01399 0.00036 0.00000 -0.00579 -0.00589 2.00811 A13 1.69981 0.00700 0.00000 0.05486 0.05439 1.75420 A14 1.68148 -0.00804 0.00000 -0.01224 -0.01210 1.66937 A15 1.73051 0.00258 0.00000 -0.00984 -0.00955 1.72097 A16 2.06480 -0.00054 0.00000 -0.01008 -0.01014 2.05466 A17 2.11798 -0.00125 0.00000 -0.00467 -0.00497 2.11301 A18 2.00913 0.00087 0.00000 -0.00101 -0.00129 2.00784 A19 2.04572 0.01138 0.00000 0.00500 0.00442 2.05014 A20 2.06406 -0.00560 0.00000 -0.00345 -0.00357 2.06049 A21 2.08020 -0.00712 0.00000 -0.01782 -0.01792 2.06228 A22 2.05768 0.00080 0.00000 0.00102 0.00098 2.05866 A23 2.11639 -0.00212 0.00000 -0.00860 -0.00863 2.10776 A24 2.00904 0.00066 0.00000 -0.00367 -0.00379 2.00525 A25 1.69879 0.00687 0.00000 0.05099 0.05034 1.74913 A26 1.73032 0.00264 0.00000 -0.00716 -0.00681 1.72351 A27 1.68694 -0.00811 0.00000 -0.01737 -0.01735 1.66960 A28 1.72247 0.00500 0.00000 0.02971 0.02891 1.75137 A29 1.67891 -0.00835 0.00000 -0.01169 -0.01145 1.66747 A30 1.72864 0.00431 0.00000 0.00464 0.00500 1.73364 D1 -3.10140 -0.00528 0.00000 -0.04213 -0.04251 3.13927 D2 0.49515 -0.00042 0.00000 -0.00613 -0.00619 0.48896 D3 -0.43015 -0.00713 0.00000 -0.07386 -0.07401 -0.50415 D4 -3.11678 -0.00226 0.00000 -0.03785 -0.03768 3.12873 D5 -1.33358 0.01381 0.00000 0.07591 0.07593 -1.25764 D6 3.10001 0.00596 0.00000 0.05227 0.05251 -3.13066 D7 0.44737 0.00692 0.00000 0.07263 0.07255 0.51992 D8 1.34877 0.00935 0.00000 0.04333 0.04326 1.39203 D9 -0.50082 0.00150 0.00000 0.01968 0.01983 -0.48099 D10 3.12972 0.00246 0.00000 0.04004 0.03987 -3.11359 D11 -0.02217 0.00064 0.00000 0.00370 0.00356 -0.01862 D12 2.06702 -0.00021 0.00000 0.00180 0.00160 2.06862 D13 -2.17810 -0.00068 0.00000 -0.00415 -0.00435 -2.18244 D14 2.12778 0.00169 0.00000 0.00684 0.00691 2.13468 D15 -2.06622 0.00084 0.00000 0.00495 0.00495 -2.06127 D16 -0.02815 0.00037 0.00000 -0.00101 -0.00100 -0.02915 D17 -2.11224 0.00094 0.00000 -0.00189 -0.00180 -2.11404 D18 -0.02305 0.00010 0.00000 -0.00378 -0.00375 -0.02680 D19 2.01502 -0.00038 0.00000 -0.00974 -0.00970 2.00532 D20 1.34254 -0.01268 0.00000 -0.06719 -0.06767 1.27487 D21 -1.34565 -0.00780 0.00000 -0.02540 -0.02560 -1.37126 D22 -0.42591 -0.00725 0.00000 -0.08211 -0.08216 -0.50807 D23 -3.11410 -0.00237 0.00000 -0.04033 -0.04009 3.12899 D24 -3.09975 -0.00527 0.00000 -0.04385 -0.04419 3.13925 D25 0.49524 -0.00039 0.00000 -0.00207 -0.00212 0.49312 D26 0.44443 0.00708 0.00000 0.08164 0.08150 0.52593 D27 3.09759 0.00580 0.00000 0.05508 0.05525 -3.13034 D28 3.12829 0.00262 0.00000 0.04338 0.04325 -3.11164 D29 -0.50173 0.00134 0.00000 0.01682 0.01700 -0.48473 D30 1.34456 -0.01274 0.00000 -0.06599 -0.06655 1.27801 D31 -1.34207 -0.00788 0.00000 -0.02999 -0.03023 -1.37230 D32 -0.02175 0.00106 0.00000 0.00768 0.00748 -0.01427 D33 -2.10772 0.00116 0.00000 0.00311 0.00317 -2.10454 D34 2.13848 0.00155 0.00000 0.00868 0.00876 2.14724 D35 -2.16772 -0.00078 0.00000 -0.00144 -0.00169 -2.16941 D36 2.02950 -0.00069 0.00000 -0.00600 -0.00599 2.02351 D37 -0.00749 -0.00030 0.00000 -0.00043 -0.00041 -0.00790 D38 2.07050 0.00007 0.00000 0.00834 0.00802 2.07851 D39 -0.01547 0.00017 0.00000 0.00378 0.00371 -0.01176 D40 -2.05246 0.00056 0.00000 0.00935 0.00929 -2.04317 D41 -1.33225 0.01371 0.00000 0.07793 0.07790 -1.25434 D42 1.35162 0.00925 0.00000 0.03967 0.03965 1.39127 Item Value Threshold Converged? Maximum Force 0.013834 0.000450 NO RMS Force 0.005777 0.000300 NO Maximum Displacement 0.134085 0.001800 NO RMS Displacement 0.036065 0.001200 NO Predicted change in Energy=-7.019208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544796 1.796230 -0.796619 2 6 0 -0.758305 1.643197 0.338205 3 6 0 0.446509 0.972195 0.203780 4 6 0 -0.255162 -0.995024 -0.056544 5 6 0 -1.626023 -0.790230 0.041888 6 6 0 -2.257961 -0.171164 -1.024775 7 1 0 -2.487977 2.306789 -0.743946 8 1 0 -1.254847 1.609725 1.297875 9 1 0 -2.052230 -0.668946 1.027141 10 1 0 -1.847237 -0.317113 -2.007466 11 1 0 -3.313987 0.022515 -1.000414 12 1 0 -1.052556 1.841936 -1.751110 13 1 0 1.082213 0.821697 1.056270 14 1 0 0.956627 1.024573 -0.740863 15 1 0 0.161539 -1.126879 -1.038700 16 1 0 0.292847 -1.467325 0.736775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389178 0.000000 3 C 2.375948 1.385601 0.000000 4 C 3.162589 2.714625 2.104770 0.000000 5 C 2.720197 2.600444 2.725388 1.389565 0.000000 6 C 2.105065 2.720035 3.182888 2.372218 1.385770 7 H 1.073794 2.145500 3.360139 4.044744 3.309385 8 H 2.122678 1.081037 2.120872 3.101376 2.734056 9 H 3.108164 2.737678 3.100800 2.123712 1.080317 10 H 2.454351 3.245114 3.437033 2.607751 2.114859 11 H 2.513490 3.309082 4.061195 3.358971 2.143868 12 H 1.074915 2.119273 2.612516 3.399372 3.236048 13 H 3.359180 2.139623 1.074015 2.515432 3.310864 14 H 2.618336 2.118508 1.074856 2.452651 3.252121 15 H 3.393339 3.227275 2.455824 1.075014 2.115746 16 H 4.047101 3.307435 2.501789 1.073656 2.150207 6 7 8 9 10 6 C 0.000000 7 H 2.504401 0.000000 8 H 3.093947 2.485064 0.000000 9 H 2.121431 3.490218 2.429291 0.000000 10 H 1.075025 2.981927 3.871552 3.061805 0.000000 11 H 1.073916 2.442535 3.470076 2.486188 1.811313 12 H 2.456244 1.814085 3.064499 3.875894 2.314892 13 H 4.058729 4.265270 2.478146 3.470965 4.389196 14 H 3.441507 3.675512 3.064225 3.879055 3.356495 15 H 2.601455 4.347055 3.867135 3.062381 2.372638 16 H 3.360017 4.916244 3.489760 2.494215 3.665216 11 12 13 14 15 11 H 0.000000 12 H 2.997984 0.000000 13 H 4.918863 3.671445 0.000000 14 H 4.394272 2.392801 1.812902 0.000000 15 H 3.660854 3.285638 3.005575 2.312923 0.000000 16 H 4.271616 4.353262 2.442293 2.972132 1.812583 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 0.937177 1.275246 -0.208669 2 6 0 1.293020 0.118440 0.473233 3 6 0 1.161188 -1.090057 -0.191633 4 6 0 -0.935518 -1.273280 -0.209356 5 6 0 -1.296585 -0.118733 0.474413 6 6 0 -1.159507 1.088279 -0.192437 7 1 0 1.019151 2.236051 0.263737 8 1 0 1.205493 0.118389 1.550720 9 1 0 -1.212208 -0.118625 1.551431 10 1 0 -1.272020 1.088923 -1.261557 11 1 0 -1.413130 2.013950 0.289336 12 1 0 1.034740 1.281990 -1.279126 13 1 0 1.414863 -2.010669 0.299926 14 1 0 1.273557 -1.098791 -1.260563 15 1 0 -1.032823 -1.271556 -1.279956 16 1 0 -1.016272 -2.239034 0.252744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663124 3.9758799 2.5290080 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7154260880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.592024238 A.U. after 15 cycles Convg = 0.2126D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001929601 0.001968619 0.011052973 2 6 0.007056983 0.006982423 -0.016230120 3 6 -0.003556188 0.002293428 0.008404111 4 6 -0.007087617 -0.001632830 0.007901225 5 6 0.008065975 -0.007621131 -0.014728876 6 6 -0.004431789 -0.002058082 0.007180725 7 1 0.000059334 -0.000198168 0.000591997 8 1 0.005240993 0.009411366 -0.002561425 9 1 -0.001832665 -0.009702056 -0.004476783 10 1 -0.001175081 -0.000253969 -0.000271841 11 1 0.000204797 0.000326006 0.001031698 12 1 -0.000548317 0.001559723 -0.000005388 13 1 -0.000533344 -0.000559896 0.000129627 14 1 0.000818937 0.000773915 0.000696264 15 1 0.000684060 -0.001410244 0.000611800 16 1 -0.001036475 0.000120896 0.000674013 ------------------------------------------------------------------- Cartesian Forces: Max 0.016230120 RMS 0.005330454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011630650 RMS 0.004171856 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.20733 0.00304 0.00933 0.01726 0.01894 Eigenvalues --- 0.02049 0.02243 0.02505 0.02602 0.02747 Eigenvalues --- 0.02782 0.02993 0.03442 0.04267 0.05462 Eigenvalues --- 0.05722 0.06047 0.06178 0.06721 0.06936 Eigenvalues --- 0.07031 0.08283 0.08851 0.11431 0.13135 Eigenvalues --- 0.13883 0.15482 0.29913 0.35598 0.35985 Eigenvalues --- 0.38049 0.38201 0.38236 0.38480 0.38588 Eigenvalues --- 0.38735 0.38907 0.38933 0.39529 0.41090 Eigenvalues --- 0.45975 0.625451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R1 R12 1 0.56660 -0.56488 0.22917 -0.22841 -0.22705 R9 D24 D1 D6 A7 1 0.22660 0.10240 -0.10228 -0.10160 0.10132 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06596 -0.22841 -0.00004 -0.20733 2 R2 0.00417 0.00197 0.00158 0.00304 3 R3 0.00346 0.00357 -0.00220 0.00933 4 R4 -0.06557 0.22917 -0.00268 0.01726 5 R5 0.00000 0.00033 0.01104 0.01894 6 R6 0.57442 -0.56488 0.00022 0.02049 7 R7 -0.00417 -0.00193 -0.00044 0.02243 8 R8 -0.00346 -0.00369 -0.00180 0.02505 9 R9 -0.06541 0.22660 -0.00023 0.02602 10 R10 -0.00346 -0.00351 0.00102 0.02747 11 R11 -0.00417 -0.00189 0.00040 0.02782 12 R12 0.06502 -0.22705 -0.00013 0.02993 13 R13 0.00000 -0.00042 0.00072 0.03442 14 R14 0.00346 0.00359 -0.00987 0.04267 15 R15 0.00417 0.00188 -0.00049 0.05462 16 R16 -0.57454 0.56660 0.00007 0.05722 17 A1 -0.04651 0.02954 0.00076 0.06047 18 A2 -0.02877 0.03217 0.00041 0.06178 19 A3 -0.01206 -0.00690 -0.00092 0.06721 20 A4 0.00134 -0.00371 0.00042 0.06936 21 A5 -0.01215 0.00617 0.00378 0.07031 22 A6 0.01091 -0.00305 0.00540 0.08283 23 A7 -0.10587 0.10132 0.00096 0.08851 24 A8 0.04683 -0.03080 0.00003 0.11431 25 A9 0.02912 -0.03195 -0.00149 0.13135 26 A10 -0.05069 -0.00814 -0.00041 0.13883 27 A11 -0.02200 0.01902 -0.00275 0.15482 28 A12 0.01250 0.00681 -0.00014 0.29913 29 A13 -0.10766 0.08629 0.00814 0.35598 30 A14 -0.00545 0.02453 0.00131 0.35985 31 A15 -0.03230 0.00066 0.00000 0.38049 32 A16 0.01520 -0.02876 -0.00006 0.38201 33 A17 0.03280 -0.03069 -0.00007 0.38236 34 A18 0.02450 0.00467 -0.00040 0.38480 35 A19 -0.00138 0.00217 0.00142 0.38588 36 A20 0.01241 -0.00919 -0.00004 0.38735 37 A21 -0.01118 0.00767 -0.00026 0.38907 38 A22 -0.01569 0.02816 -0.00004 0.38933 39 A23 -0.03310 0.03196 -0.00291 0.39529 40 A24 -0.02485 -0.00440 0.00002 0.41090 41 A25 0.10663 -0.09970 0.00371 0.45975 42 A26 0.05017 0.00906 0.03382 0.62545 43 A27 0.02180 -0.02098 0.000001000.00000 44 A28 0.10705 -0.08820 0.000001000.00000 45 A29 0.00553 -0.02193 0.000001000.00000 46 A30 0.03278 -0.00113 0.000001000.00000 47 D1 0.17723 -0.10228 0.000001000.00000 48 D2 0.17391 -0.10018 0.000001000.00000 49 D3 -0.01785 0.01616 0.000001000.00000 50 D4 -0.02117 0.01826 0.000001000.00000 51 D5 0.06173 -0.05507 0.000001000.00000 52 D6 0.17694 -0.10160 0.000001000.00000 53 D7 -0.01774 0.01739 0.000001000.00000 54 D8 0.05848 -0.05456 0.000001000.00000 55 D9 0.17370 -0.10109 0.000001000.00000 56 D10 -0.02099 0.01791 0.000001000.00000 57 D11 0.00063 -0.00217 0.000001000.00000 58 D12 -0.00861 -0.00658 0.000001000.00000 59 D13 0.00940 0.00369 0.000001000.00000 60 D14 0.00059 -0.00548 0.000001000.00000 61 D15 -0.00865 -0.00989 0.000001000.00000 62 D16 0.00936 0.00038 0.000001000.00000 63 D17 -0.00131 0.00445 0.000001000.00000 64 D18 -0.01055 0.00004 0.000001000.00000 65 D19 0.00746 0.01031 0.000001000.00000 66 D20 -0.06174 0.05399 0.000001000.00000 67 D21 -0.05820 0.05042 0.000001000.00000 68 D22 0.00220 -0.01583 0.000001000.00000 69 D23 0.00574 -0.01939 0.000001000.00000 70 D24 -0.16282 0.10240 0.000001000.00000 71 D25 -0.15928 0.09884 0.000001000.00000 72 D26 0.00224 -0.01791 0.000001000.00000 73 D27 -0.16232 0.09998 0.000001000.00000 74 D28 0.00551 -0.01921 0.000001000.00000 75 D29 -0.15905 0.09868 0.000001000.00000 76 D30 0.06143 -0.05710 0.000001000.00000 77 D31 0.05811 -0.05500 0.000001000.00000 78 D32 -0.00106 -0.00295 0.000001000.00000 79 D33 -0.00936 -0.00733 0.000001000.00000 80 D34 0.00876 0.00250 0.000001000.00000 81 D35 -0.00007 -0.00687 0.000001000.00000 82 D36 -0.00838 -0.01125 0.000001000.00000 83 D37 0.00975 -0.00142 0.000001000.00000 84 D38 -0.00193 0.00319 0.000001000.00000 85 D39 -0.01024 -0.00119 0.000001000.00000 86 D40 0.00789 0.00864 0.000001000.00000 87 D41 -0.06177 0.05060 0.000001000.00000 88 D42 -0.05850 0.04930 0.000001000.00000 RFO step: Lambda0=8.509859678D-09 Lambda=-9.62928314D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.03530025 RMS(Int)= 0.00090091 Iteration 2 RMS(Cart)= 0.00122346 RMS(Int)= 0.00032131 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00032131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62517 -0.00601 0.00000 -0.00524 -0.00515 2.62002 R2 2.02918 -0.00012 0.00000 0.00066 0.00066 2.02984 R3 2.03130 -0.00018 0.00000 0.00031 0.00031 2.03161 R4 2.61841 -0.00246 0.00000 0.01244 0.01279 2.63120 R5 2.04286 -0.00497 0.00000 -0.00043 -0.00043 2.04243 R6 3.97744 0.01163 0.00000 -0.05976 -0.05973 3.91771 R7 2.02959 -0.00013 0.00000 0.00022 0.00022 2.02982 R8 2.03118 -0.00019 0.00000 0.00033 0.00033 2.03152 R9 2.62590 -0.00588 0.00000 -0.01186 -0.01221 2.61368 R10 2.03148 -0.00012 0.00000 0.00076 0.00076 2.03224 R11 2.02892 -0.00008 0.00000 0.00077 0.00077 2.02969 R12 2.61873 -0.00214 0.00000 0.00652 0.00641 2.62514 R13 2.04150 -0.00445 0.00000 0.00133 0.00133 2.04284 R14 2.03150 -0.00017 0.00000 0.00053 0.00053 2.03203 R15 2.02941 -0.00012 0.00000 0.00018 0.00018 2.02959 R16 3.97800 0.01160 0.00000 -0.06118 -0.06120 3.91680 A1 2.10551 -0.00134 0.00000 -0.00528 -0.00532 2.10020 A2 2.06100 0.00039 0.00000 -0.00014 -0.00044 2.06056 A3 2.01039 0.00012 0.00000 -0.00953 -0.00964 2.00075 A4 2.05599 0.00881 0.00000 -0.00273 -0.00376 2.05223 A5 2.05845 -0.00441 0.00000 -0.00747 -0.00725 2.05120 A6 2.06068 -0.00485 0.00000 -0.00303 -0.00273 2.05794 A7 1.74644 0.00366 0.00000 0.05806 0.05778 1.80423 A8 2.10078 -0.00090 0.00000 -0.00493 -0.00524 2.09554 A9 2.06500 -0.00003 0.00000 -0.00663 -0.00682 2.05818 A10 1.73607 0.00279 0.00000 -0.00639 -0.00639 1.72969 A11 1.66600 -0.00528 0.00000 -0.01666 -0.01660 1.64940 A12 2.00811 0.00023 0.00000 -0.00690 -0.00717 2.00093 A13 1.75420 0.00301 0.00000 0.01021 0.00903 1.76322 A14 1.66937 -0.00574 0.00000 0.00316 0.00350 1.67287 A15 1.72097 0.00415 0.00000 0.01896 0.01957 1.74054 A16 2.05466 0.00062 0.00000 0.00367 0.00380 2.05846 A17 2.11301 -0.00166 0.00000 -0.01372 -0.01391 2.09910 A18 2.00784 0.00021 0.00000 -0.00570 -0.00599 2.00185 A19 2.05014 0.00866 0.00000 0.02147 0.02170 2.07184 A20 2.06049 -0.00434 0.00000 -0.01424 -0.01450 2.04599 A21 2.06228 -0.00471 0.00000 -0.00908 -0.00914 2.05313 A22 2.05866 0.00022 0.00000 -0.00198 -0.00177 2.05689 A23 2.10776 -0.00120 0.00000 -0.01200 -0.01254 2.09522 A24 2.00525 0.00032 0.00000 -0.00289 -0.00309 2.00216 A25 1.74913 0.00311 0.00000 0.03608 0.03550 1.78463 A26 1.72351 0.00396 0.00000 0.00715 0.00720 1.73071 A27 1.66960 -0.00561 0.00000 -0.01416 -0.01390 1.65569 A28 1.75137 0.00355 0.00000 0.03253 0.03173 1.78310 A29 1.66747 -0.00548 0.00000 -0.00323 -0.00329 1.66418 A30 1.73364 0.00295 0.00000 0.00383 0.00460 1.73824 D1 3.13927 -0.00319 0.00000 -0.04947 -0.04950 3.08978 D2 0.48896 -0.00087 0.00000 -0.02070 -0.02076 0.46821 D3 -0.50415 -0.00498 0.00000 -0.08495 -0.08477 -0.58892 D4 3.12873 -0.00266 0.00000 -0.05618 -0.05603 3.07270 D5 -1.25764 0.00859 0.00000 0.07515 0.07538 -1.18226 D6 -3.13066 0.00308 0.00000 0.04590 0.04601 -3.08466 D7 0.51992 0.00454 0.00000 0.08778 0.08774 0.60766 D8 1.39203 0.00640 0.00000 0.04509 0.04524 1.43727 D9 -0.48099 0.00089 0.00000 0.01583 0.01587 -0.46512 D10 -3.11359 0.00234 0.00000 0.05771 0.05760 -3.05600 D11 -0.01862 -0.00029 0.00000 -0.00205 -0.00243 -0.02105 D12 2.06862 -0.00053 0.00000 0.00486 0.00453 2.07315 D13 -2.18244 -0.00080 0.00000 0.00321 0.00292 -2.17952 D14 2.13468 0.00081 0.00000 0.00903 0.00901 2.14369 D15 -2.06127 0.00057 0.00000 0.01594 0.01597 -2.04530 D16 -0.02915 0.00030 0.00000 0.01429 0.01436 -0.01478 D17 -2.11404 0.00034 0.00000 -0.00321 -0.00325 -2.11728 D18 -0.02680 0.00010 0.00000 0.00370 0.00371 -0.02309 D19 2.00532 -0.00017 0.00000 0.00205 0.00211 2.00743 D20 1.27487 -0.00954 0.00000 -0.05458 -0.05474 1.22013 D21 -1.37126 -0.00739 0.00000 -0.04818 -0.04803 -1.41928 D22 -0.50807 -0.00475 0.00000 -0.06529 -0.06528 -0.57335 D23 3.12899 -0.00261 0.00000 -0.05890 -0.05857 3.07042 D24 3.13925 -0.00300 0.00000 -0.02949 -0.02998 3.10927 D25 0.49312 -0.00086 0.00000 -0.02309 -0.02327 0.46985 D26 0.52593 0.00422 0.00000 0.06326 0.06346 0.58940 D27 -3.13034 0.00292 0.00000 0.02641 0.02704 -3.10330 D28 -3.11164 0.00218 0.00000 0.05537 0.05523 -3.05641 D29 -0.48473 0.00089 0.00000 0.01853 0.01881 -0.46592 D30 1.27801 -0.00962 0.00000 -0.08050 -0.08037 1.19764 D31 -1.37230 -0.00730 0.00000 -0.05173 -0.05164 -1.42393 D32 -0.01427 -0.00016 0.00000 -0.01579 -0.01507 -0.02934 D33 -2.10454 0.00030 0.00000 -0.01991 -0.01940 -2.12395 D34 2.14724 0.00067 0.00000 -0.01690 -0.01632 2.13092 D35 -2.16941 -0.00095 0.00000 -0.02343 -0.02330 -2.19270 D36 2.02351 -0.00049 0.00000 -0.02754 -0.02763 1.99588 D37 -0.00790 -0.00011 0.00000 -0.02454 -0.02454 -0.03244 D38 2.07851 -0.00057 0.00000 -0.01182 -0.01161 2.06691 D39 -0.01176 -0.00011 0.00000 -0.01594 -0.01594 -0.02770 D40 -2.04317 0.00027 0.00000 -0.01293 -0.01285 -2.05602 D41 -1.25434 0.00850 0.00000 0.04873 0.04931 -1.20504 D42 1.39127 0.00647 0.00000 0.04084 0.04108 1.43234 Item Value Threshold Converged? Maximum Force 0.011631 0.000450 NO RMS Force 0.004172 0.000300 NO Maximum Displacement 0.194149 0.001800 NO RMS Displacement 0.035307 0.001200 NO Predicted change in Energy=-4.540396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555769 1.789177 -0.796507 2 6 0 -0.749479 1.684335 0.326506 3 6 0 0.428775 0.951932 0.208170 4 6 0 -0.239774 -0.992707 -0.055322 5 6 0 -1.609333 -0.813642 0.016905 6 6 0 -2.251234 -0.150362 -1.021266 7 1 0 -2.497330 2.303279 -0.742211 8 1 0 -1.232821 1.712465 1.292809 9 1 0 -2.047907 -0.745442 1.002609 10 1 0 -1.864415 -0.280938 -2.016054 11 1 0 -3.308514 0.031625 -0.970870 12 1 0 -1.079243 1.827316 -1.759454 13 1 0 1.056987 0.800877 1.066245 14 1 0 0.952530 0.988970 -0.729914 15 1 0 0.200030 -1.129044 -1.027180 16 1 0 0.286151 -1.475662 0.747031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386453 0.000000 3 C 2.376713 1.392372 0.000000 4 C 3.165450 2.751754 2.073163 0.000000 5 C 2.727485 2.659904 2.703279 1.383102 0.000000 6 C 2.072679 2.727246 3.147858 2.385071 1.389164 7 H 1.074145 2.140148 3.360276 4.053629 3.328663 8 H 2.115519 1.080810 2.125029 3.181439 2.854979 9 H 3.146953 2.836697 3.105828 2.109432 1.081023 10 H 2.422382 3.254685 3.424304 2.643964 2.117018 11 H 2.488274 3.311087 4.025472 3.362239 2.139484 12 H 1.075081 2.116700 2.629061 3.400192 3.226624 13 H 3.357539 2.142669 1.074133 2.481219 3.288928 14 H 2.633691 2.120470 1.075032 2.409089 3.220293 15 H 3.413510 3.263301 2.430817 1.075418 2.112672 16 H 4.053930 3.351859 2.490768 1.074063 2.136402 6 7 8 9 10 6 C 0.000000 7 H 2.481691 0.000000 8 H 3.140419 2.467661 0.000000 9 H 2.119324 3.541339 2.605742 0.000000 10 H 1.075306 2.949820 3.914223 3.059700 0.000000 11 H 1.074012 2.422956 3.501138 2.467303 1.809842 12 H 2.414476 1.808948 3.058281 3.896972 2.264304 13 H 4.025777 4.261560 2.474983 3.469225 4.382406 14 H 3.412779 3.691760 3.064410 3.874590 3.346939 15 H 2.639421 4.374677 3.938220 3.052935 2.441124 16 H 3.364761 4.924024 3.573416 2.458937 3.699587 11 12 13 14 15 11 H 0.000000 12 H 2.969178 0.000000 13 H 4.878441 3.688039 0.000000 14 H 4.373907 2.427113 1.809000 0.000000 15 H 3.695971 3.303457 2.973449 2.267290 0.000000 16 H 4.259662 4.365368 2.424607 2.949549 1.809802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188456 1.038849 -0.209934 2 6 0 1.330019 -0.171061 0.452131 3 6 0 0.858021 -1.314667 -0.186684 4 6 0 -1.197057 -1.041857 -0.201893 5 6 0 -1.308179 0.167989 0.459089 6 6 0 -0.864846 1.319848 -0.178448 7 1 0 1.493625 1.954322 0.261838 8 1 0 1.317617 -0.153571 1.532728 9 1 0 -1.270757 0.146704 1.539255 10 1 0 -0.974654 1.376745 -1.246618 11 1 0 -0.908315 2.265711 0.328459 12 1 0 1.264249 1.040430 -1.282338 13 1 0 0.899581 -2.265338 0.311572 14 1 0 0.944368 -1.365379 -1.257042 15 1 0 -1.299761 -1.042496 -1.272395 16 1 0 -1.504439 -1.951741 0.278980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5696817 3.9821268 2.5167541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7045958525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.596430619 A.U. after 14 cycles Convg = 0.8412D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002707276 0.005067605 0.005369637 2 6 0.007601954 -0.004904947 -0.009775175 3 6 -0.001856761 0.007429267 0.007928883 4 6 -0.002486766 -0.003541291 0.004120432 5 6 -0.000513866 -0.000254247 -0.009351300 6 6 -0.003258401 -0.005962638 0.006277114 7 1 0.000351449 0.000608956 0.000584640 8 1 0.004883186 0.007117170 -0.002345032 9 1 -0.001645011 -0.007409850 -0.004585640 10 1 -0.000819634 0.000041314 -0.000240526 11 1 -0.000061891 -0.000337193 0.000499928 12 1 -0.000328299 0.000866404 -0.000050520 13 1 -0.000010933 0.000977250 0.000259772 14 1 0.000610932 0.000436785 0.000414587 15 1 0.000715332 -0.000353010 0.000500398 16 1 -0.000474015 0.000218426 0.000392802 ------------------------------------------------------------------- Cartesian Forces: Max 0.009775175 RMS 0.003911285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009809094 RMS 0.003041753 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.20707 0.00268 0.00987 0.01580 0.01816 Eigenvalues --- 0.02145 0.02238 0.02520 0.02672 0.02749 Eigenvalues --- 0.02835 0.02993 0.03425 0.04098 0.05440 Eigenvalues --- 0.05692 0.06025 0.06167 0.06688 0.06882 Eigenvalues --- 0.07050 0.08280 0.09018 0.11366 0.13168 Eigenvalues --- 0.13792 0.15094 0.29798 0.35430 0.35980 Eigenvalues --- 0.38049 0.38200 0.38234 0.38474 0.38602 Eigenvalues --- 0.38735 0.38907 0.38932 0.39584 0.41078 Eigenvalues --- 0.45837 0.614691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R1 R12 1 0.56966 -0.56744 0.22935 -0.22746 -0.22729 R9 A7 D6 D24 D1 1 0.22568 0.10054 -0.10048 0.10018 -0.10000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06503 -0.22746 -0.00009 -0.20707 2 R2 0.00417 0.00197 -0.00447 0.00268 3 R3 0.00346 0.00356 0.00122 0.00987 4 R4 -0.06595 0.22935 0.00572 0.01580 5 R5 0.00000 0.00032 0.00389 0.01816 6 R6 0.57614 -0.56744 0.00272 0.02145 7 R7 -0.00417 -0.00194 0.00035 0.02238 8 R8 -0.00346 -0.00367 0.00116 0.02520 9 R9 -0.06428 0.22568 0.00132 0.02672 10 R10 -0.00346 -0.00350 0.00060 0.02749 11 R11 -0.00417 -0.00189 0.00150 0.02835 12 R12 0.06524 -0.22729 0.00051 0.02993 13 R13 0.00000 -0.00042 0.00072 0.03425 14 R14 0.00346 0.00358 -0.00538 0.04098 15 R15 0.00417 0.00189 -0.00025 0.05440 16 R16 -0.57614 0.56966 0.00004 0.05692 17 A1 -0.05032 0.03122 0.00040 0.06025 18 A2 -0.03021 0.03298 0.00030 0.06167 19 A3 -0.01290 -0.00577 -0.00033 0.06688 20 A4 0.00058 -0.00311 0.00004 0.06882 21 A5 -0.01063 0.00497 -0.00165 0.07050 22 A6 0.00999 -0.00222 -0.00260 0.08280 23 A7 -0.10737 0.10054 0.00032 0.09018 24 A8 0.05135 -0.03258 0.00005 0.11366 25 A9 0.03188 -0.03390 -0.00225 0.13168 26 A10 -0.05164 -0.00599 0.00112 0.13792 27 A11 -0.02121 0.01868 -0.00148 0.15094 28 A12 0.01316 0.00570 0.00030 0.29798 29 A13 -0.10668 0.08347 0.00595 0.35430 30 A14 -0.00427 0.02356 0.00043 0.35980 31 A15 -0.03490 0.00410 -0.00003 0.38049 32 A16 0.01663 -0.02968 0.00006 0.38200 33 A17 0.03515 -0.03201 -0.00002 0.38234 34 A18 0.02582 0.00331 -0.00037 0.38474 35 A19 -0.00054 0.00160 -0.00160 0.38602 36 A20 0.01128 -0.00828 0.00017 0.38735 37 A21 -0.01066 0.00714 -0.00024 0.38907 38 A22 -0.01783 0.02991 0.00004 0.38932 39 A23 -0.03579 0.03337 0.00338 0.39584 40 A24 -0.02589 -0.00325 -0.00082 0.41078 41 A25 0.10600 -0.09723 0.00532 0.45837 42 A26 0.05227 0.00585 0.02459 0.61469 43 A27 0.02089 -0.02022 0.000001000.00000 44 A28 0.10802 -0.08736 0.000001000.00000 45 A29 0.00437 -0.02122 0.000001000.00000 46 A30 0.03403 -0.00356 0.000001000.00000 47 D1 0.17520 -0.10000 0.000001000.00000 48 D2 0.17233 -0.09864 0.000001000.00000 49 D3 -0.01835 0.01698 0.000001000.00000 50 D4 -0.02123 0.01834 0.000001000.00000 51 D5 0.05991 -0.05281 0.000001000.00000 52 D6 0.17533 -0.10048 0.000001000.00000 53 D7 -0.01775 0.01704 0.000001000.00000 54 D8 0.05657 -0.05201 0.000001000.00000 55 D9 0.17199 -0.09968 0.000001000.00000 56 D10 -0.02110 0.01784 0.000001000.00000 57 D11 0.00079 -0.00209 0.000001000.00000 58 D12 -0.00766 -0.00714 0.000001000.00000 59 D13 0.01106 0.00280 0.000001000.00000 60 D14 -0.00179 -0.00430 0.000001000.00000 61 D15 -0.01024 -0.00935 0.000001000.00000 62 D16 0.00847 0.00059 0.000001000.00000 63 D17 -0.00140 0.00460 0.000001000.00000 64 D18 -0.00986 -0.00045 0.000001000.00000 65 D19 0.00886 0.00949 0.000001000.00000 66 D20 -0.05959 0.05124 0.000001000.00000 67 D21 -0.05673 0.04825 0.000001000.00000 68 D22 0.00283 -0.01606 0.000001000.00000 69 D23 0.00570 -0.01905 0.000001000.00000 70 D24 -0.16075 0.10018 0.000001000.00000 71 D25 -0.15788 0.09719 0.000001000.00000 72 D26 0.00236 -0.01805 0.000001000.00000 73 D27 -0.16115 0.09842 0.000001000.00000 74 D28 0.00576 -0.01946 0.000001000.00000 75 D29 -0.15774 0.09701 0.000001000.00000 76 D30 0.05901 -0.05345 0.000001000.00000 77 D31 0.05614 -0.05209 0.000001000.00000 78 D32 -0.00099 -0.00292 0.000001000.00000 79 D33 -0.00874 -0.00754 0.000001000.00000 80 D34 0.01056 0.00146 0.000001000.00000 81 D35 -0.00218 -0.00563 0.000001000.00000 82 D36 -0.00993 -0.01025 0.000001000.00000 83 D37 0.00936 -0.00125 0.000001000.00000 84 D38 -0.00259 0.00375 0.000001000.00000 85 D39 -0.01033 -0.00087 0.000001000.00000 86 D40 0.00896 0.00813 0.000001000.00000 87 D41 -0.06055 0.04843 0.000001000.00000 88 D42 -0.05714 0.04702 0.000001000.00000 RFO step: Lambda0=4.095861939D-08 Lambda=-6.69487700D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.03555751 RMS(Int)= 0.00094269 Iteration 2 RMS(Cart)= 0.00109722 RMS(Int)= 0.00039387 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00039387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62002 -0.00052 0.00000 -0.00097 -0.00115 2.61886 R2 2.02984 0.00001 0.00000 0.00010 0.00010 2.02994 R3 2.03161 -0.00007 0.00000 0.00159 0.00159 2.03320 R4 2.63120 -0.00529 0.00000 -0.01642 -0.01682 2.61439 R5 2.04243 -0.00410 0.00000 -0.00021 -0.00021 2.04222 R6 3.91771 0.00978 0.00000 -0.05278 -0.05274 3.86497 R7 2.02982 0.00006 0.00000 0.00067 0.00067 2.03048 R8 2.03152 -0.00005 0.00000 0.00146 0.00146 2.03298 R9 2.61368 0.00097 0.00000 0.02161 0.02201 2.63570 R10 2.03224 -0.00011 0.00000 -0.00069 -0.00069 2.03156 R11 2.02969 -0.00004 0.00000 0.00045 0.00045 2.03013 R12 2.62514 -0.00406 0.00000 0.00382 0.00398 2.62912 R13 2.04284 -0.00398 0.00000 0.00107 0.00107 2.04391 R14 2.03203 -0.00008 0.00000 -0.00063 -0.00063 2.03140 R15 2.02959 0.00003 0.00000 0.00108 0.00108 2.03066 R16 3.91680 0.00981 0.00000 -0.04886 -0.04890 3.86789 A1 2.10020 -0.00034 0.00000 -0.00544 -0.00599 2.09421 A2 2.06056 -0.00057 0.00000 -0.00629 -0.00588 2.05469 A3 2.00075 0.00013 0.00000 -0.00349 -0.00379 1.99696 A4 2.05223 0.00750 0.00000 0.04582 0.04676 2.09899 A5 2.05120 -0.00325 0.00000 -0.01457 -0.01518 2.03602 A6 2.05794 -0.00368 0.00000 -0.01618 -0.01706 2.04089 A7 1.80423 -0.00007 0.00000 -0.02123 -0.02193 1.78229 A8 2.09554 -0.00095 0.00000 -0.00736 -0.00749 2.08805 A9 2.05818 0.00050 0.00000 0.00019 0.00073 2.05891 A10 1.72969 0.00416 0.00000 0.02122 0.02138 1.75107 A11 1.64940 -0.00323 0.00000 0.02729 0.02753 1.67693 A12 2.00093 -0.00005 0.00000 -0.00620 -0.00677 1.99416 A13 1.76322 0.00296 0.00000 0.06632 0.06663 1.82985 A14 1.67287 -0.00412 0.00000 -0.03046 -0.03052 1.64235 A15 1.74054 0.00188 0.00000 -0.01141 -0.01186 1.72868 A16 2.05846 0.00024 0.00000 -0.00216 -0.00220 2.05626 A17 2.09910 -0.00094 0.00000 -0.00769 -0.00777 2.09133 A18 2.00185 0.00021 0.00000 -0.00463 -0.00502 1.99683 A19 2.07184 0.00581 0.00000 -0.02159 -0.02288 2.04896 A20 2.04599 -0.00262 0.00000 0.00476 0.00516 2.05115 A21 2.05313 -0.00316 0.00000 0.00273 0.00311 2.05625 A22 2.05689 0.00124 0.00000 0.00367 0.00331 2.06020 A23 2.09522 -0.00160 0.00000 -0.01111 -0.01114 2.08408 A24 2.00216 0.00003 0.00000 -0.00743 -0.00752 1.99464 A25 1.78463 0.00197 0.00000 -0.00207 -0.00231 1.78232 A26 1.73071 0.00239 0.00000 0.00800 0.00846 1.73917 A27 1.65569 -0.00302 0.00000 0.02470 0.02443 1.68013 A28 1.78310 0.00092 0.00000 0.04600 0.04618 1.82928 A29 1.66418 -0.00417 0.00000 -0.02489 -0.02487 1.63931 A30 1.73824 0.00377 0.00000 0.00446 0.00420 1.74244 D1 3.08978 -0.00044 0.00000 -0.00054 -0.00097 3.08880 D2 0.46821 -0.00043 0.00000 -0.02522 -0.02544 0.44277 D3 -0.58892 -0.00199 0.00000 -0.03253 -0.03278 -0.62171 D4 3.07270 -0.00198 0.00000 -0.05721 -0.05725 3.01545 D5 -1.18226 0.00582 0.00000 0.02085 0.02085 -1.16141 D6 -3.08466 0.00113 0.00000 0.01258 0.01282 -3.07184 D7 0.60766 0.00212 0.00000 0.04069 0.04068 0.64833 D8 1.43727 0.00596 0.00000 0.04620 0.04602 1.48329 D9 -0.46512 0.00127 0.00000 0.03793 0.03799 -0.42714 D10 -3.05600 0.00226 0.00000 0.06604 0.06584 -2.99015 D11 -0.02105 0.00007 0.00000 -0.01909 -0.01819 -0.03923 D12 2.07315 -0.00016 0.00000 -0.01470 -0.01457 2.05858 D13 -2.17952 -0.00057 0.00000 -0.02913 -0.02874 -2.20826 D14 2.14369 0.00067 0.00000 -0.02621 -0.02589 2.11780 D15 -2.04530 0.00043 0.00000 -0.02182 -0.02227 -2.06757 D16 -0.01478 0.00002 0.00000 -0.03626 -0.03644 -0.05123 D17 -2.11728 0.00060 0.00000 -0.02317 -0.02241 -2.13969 D18 -0.02309 0.00037 0.00000 -0.01878 -0.01879 -0.04188 D19 2.00743 -0.00004 0.00000 -0.03321 -0.03296 1.97447 D20 1.22013 -0.00546 0.00000 -0.07409 -0.07377 1.14636 D21 -1.41928 -0.00457 0.00000 -0.04579 -0.04569 -1.46497 D22 -0.57335 -0.00243 0.00000 -0.07655 -0.07643 -0.64977 D23 3.07042 -0.00155 0.00000 -0.04826 -0.04834 3.02208 D24 3.10927 -0.00151 0.00000 -0.04609 -0.04582 3.06345 D25 0.46985 -0.00063 0.00000 -0.01780 -0.01774 0.45211 D26 0.58940 0.00271 0.00000 0.08814 0.08794 0.67734 D27 -3.10330 0.00208 0.00000 0.05685 0.05661 -3.04669 D28 -3.05641 0.00199 0.00000 0.06027 0.06033 -2.99608 D29 -0.46592 0.00137 0.00000 0.02898 0.02900 -0.43692 D30 1.19764 -0.00460 0.00000 -0.00667 -0.00728 1.19036 D31 -1.42393 -0.00459 0.00000 -0.03135 -0.03174 -1.45568 D32 -0.02934 0.00136 0.00000 0.01507 0.01385 -0.01549 D33 -2.12395 0.00110 0.00000 0.00805 0.00765 -2.11630 D34 2.13092 0.00135 0.00000 0.02072 0.02037 2.15129 D35 -2.19270 0.00017 0.00000 0.01868 0.01797 -2.17473 D36 1.99588 -0.00009 0.00000 0.01167 0.01177 2.00765 D37 -0.03244 0.00016 0.00000 0.02433 0.02449 -0.00795 D38 2.06691 0.00029 0.00000 0.01543 0.01461 2.08151 D39 -0.02770 0.00004 0.00000 0.00842 0.00841 -0.01929 D40 -2.05602 0.00028 0.00000 0.02108 0.02113 -2.03489 D41 -1.20504 0.00667 0.00000 0.08911 0.08868 -1.11636 D42 1.43234 0.00596 0.00000 0.06124 0.06107 1.49341 Item Value Threshold Converged? Maximum Force 0.009809 0.000450 NO RMS Force 0.003042 0.000300 NO Maximum Displacement 0.188581 0.001800 NO RMS Displacement 0.035693 0.001200 NO Predicted change in Energy=-2.831834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561154 1.774587 -0.811580 2 6 0 -0.726605 1.668704 0.289727 3 6 0 0.447735 0.941972 0.207346 4 6 0 -0.244811 -0.965961 -0.044121 5 6 0 -1.633812 -0.852032 0.010884 6 6 0 -2.258576 -0.139691 -1.007879 7 1 0 -2.495090 2.298863 -0.729106 8 1 0 -1.195505 1.732763 1.261290 9 1 0 -2.096403 -0.845235 0.988534 10 1 0 -1.881860 -0.253040 -2.008282 11 1 0 -3.315938 0.043552 -0.951920 12 1 0 -1.102752 1.832741 -1.783226 13 1 0 1.055061 0.812474 1.084217 14 1 0 1.003386 0.983738 -0.712907 15 1 0 0.210765 -1.086362 -1.010400 16 1 0 0.284211 -1.444897 0.758921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385843 0.000000 3 C 2.401477 1.383474 0.000000 4 C 3.135659 2.699082 2.045254 0.000000 5 C 2.753335 2.693490 2.754974 1.394751 0.000000 6 C 2.046801 2.702039 3.157671 2.380505 1.391272 7 H 1.074199 2.136038 3.373175 4.023933 3.349257 8 H 2.105288 1.080697 2.106273 3.145001 2.904616 9 H 3.223410 2.946959 3.205776 2.123522 1.081590 10 H 2.376178 3.210695 3.429879 2.654452 2.120695 11 H 2.468897 3.299615 4.039343 3.357833 2.135091 12 H 1.075923 2.113180 2.675790 3.404891 3.272439 13 H 3.371096 2.130417 1.074485 2.475004 3.339559 14 H 2.685525 2.113604 1.075805 2.409688 3.293742 15 H 3.371091 3.187379 2.377646 1.075054 2.121414 16 H 4.029507 3.307024 2.455223 1.074300 2.142396 6 7 8 9 10 6 C 0.000000 7 H 2.465806 0.000000 8 H 3.128152 2.443576 0.000000 9 H 2.123619 3.604801 2.744465 0.000000 10 H 1.074973 2.919683 3.886463 3.062291 0.000000 11 H 1.074581 2.410367 3.499711 2.458164 1.805671 12 H 2.414038 1.807496 3.047569 3.980144 2.237888 13 H 4.032824 4.254534 2.437895 3.562145 4.395949 14 H 3.462585 3.737532 3.048543 3.981047 3.395918 15 H 2.644586 4.342871 3.884024 3.062173 2.463589 16 H 3.360195 4.894331 3.541110 2.465693 3.710768 11 12 13 14 15 11 H 0.000000 12 H 2.964871 0.000000 13 H 4.882902 3.730862 0.000000 14 H 4.426922 2.510419 1.806005 0.000000 15 H 3.703750 3.292984 2.950565 2.236529 0.000000 16 H 4.254825 4.373681 2.407436 2.929464 1.806776 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 0.906384 1.291633 -0.192155 2 6 0 1.316587 0.131657 0.445615 3 6 0 1.148028 -1.097518 -0.166526 4 6 0 -0.888644 -1.279336 -0.210968 5 6 0 -1.363507 -0.136298 0.431915 6 6 0 -1.130322 1.088727 -0.184995 7 1 0 0.994689 2.238743 0.306933 8 1 0 1.312335 0.145060 1.526220 9 1 0 -1.415576 -0.155592 1.512078 10 1 0 -1.213078 1.139265 -1.255586 11 1 0 -1.403334 1.995624 0.322672 12 1 0 1.015742 1.340436 -1.261392 13 1 0 1.410074 -1.995097 0.362816 14 1 0 1.290811 -1.154686 -1.231280 15 1 0 -0.939760 -1.308947 -1.284397 16 1 0 -0.983063 -2.237995 0.264613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599389 4.0031723 2.5077279 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7205920645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.598220707 A.U. after 15 cycles Convg = 0.7843D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002675438 0.005684303 0.003801892 2 6 -0.001782066 0.003326310 -0.001074834 3 6 0.001346691 0.005556414 0.002225473 4 6 -0.006592539 -0.008404257 0.004907188 5 6 0.010006718 0.006755917 -0.006873766 6 6 -0.006730983 -0.008231215 0.003683033 7 1 0.000559595 0.000666697 0.000978653 8 1 0.003352766 0.004986441 -0.001972051 9 1 -0.000183898 -0.005511190 -0.004895115 10 1 -0.000079549 -0.000187248 -0.000072798 11 1 -0.000354211 -0.000985928 -0.000370009 12 1 -0.001040246 -0.000598082 -0.000409825 13 1 -0.000446405 0.000735281 0.000248749 14 1 -0.000036191 -0.001376490 0.000006991 15 1 0.000011344 -0.000813724 0.000044814 16 1 -0.000706464 -0.001603228 -0.000228393 ------------------------------------------------------------------- Cartesian Forces: Max 0.010006718 RMS 0.003736737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009899536 RMS 0.002544974 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.20681 0.00421 0.00930 0.01280 0.02008 Eigenvalues --- 0.02107 0.02232 0.02532 0.02687 0.02764 Eigenvalues --- 0.02891 0.02985 0.03934 0.04459 0.05430 Eigenvalues --- 0.05660 0.06007 0.06253 0.06655 0.06869 Eigenvalues --- 0.07072 0.08433 0.08990 0.11398 0.13176 Eigenvalues --- 0.14118 0.14939 0.29724 0.35322 0.35980 Eigenvalues --- 0.38048 0.38200 0.38232 0.38470 0.38625 Eigenvalues --- 0.38741 0.38907 0.38931 0.39724 0.41185 Eigenvalues --- 0.45736 0.611301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R1 R12 1 0.57128 -0.57020 0.22851 -0.22768 -0.22641 R9 D1 D6 D24 D9 1 0.22598 -0.09909 -0.09858 0.09847 -0.09814 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 -0.22768 0.00014 -0.20681 2 R2 0.00417 0.00198 0.00735 0.00421 3 R3 0.00346 0.00356 0.00155 0.00930 4 R4 -0.06460 0.22851 0.00010 0.01280 5 R5 0.00000 0.00033 -0.00002 0.02008 6 R6 0.57725 -0.57020 0.00094 0.02107 7 R7 -0.00417 -0.00193 0.00007 0.02232 8 R8 -0.00347 -0.00366 -0.00019 0.02532 9 R9 -0.06500 0.22598 0.00039 0.02687 10 R10 -0.00347 -0.00349 0.00015 0.02764 11 R11 -0.00417 -0.00189 0.00092 0.02891 12 R12 0.06492 -0.22641 0.00060 0.02985 13 R13 0.00000 -0.00040 -0.00344 0.03934 14 R14 0.00346 0.00357 0.00238 0.04459 15 R15 0.00417 0.00190 -0.00030 0.05430 16 R16 -0.57763 0.57128 0.00000 0.05660 17 A1 -0.05138 0.03199 0.00050 0.06007 18 A2 -0.03313 0.03485 -0.00153 0.06253 19 A3 -0.01511 -0.00480 0.00025 0.06655 20 A4 0.00188 -0.00400 0.00016 0.06869 21 A5 -0.01114 0.00511 -0.00011 0.07072 22 A6 0.00932 -0.00159 -0.00038 0.08433 23 A7 -0.10575 0.09797 -0.00109 0.08990 24 A8 0.05146 -0.03309 -0.00020 0.11398 25 A9 0.03416 -0.03525 -0.00072 0.13176 26 A10 -0.05382 -0.00310 0.00408 0.14118 27 A11 -0.02094 0.01811 -0.00429 0.14939 28 A12 0.01562 0.00458 -0.00032 0.29724 29 A13 -0.10852 0.08436 0.00450 0.35322 30 A14 -0.00229 0.02235 -0.00013 0.35980 31 A15 -0.03545 0.00580 0.00003 0.38048 32 A16 0.01736 -0.03088 -0.00004 0.38200 33 A17 0.03937 -0.03404 -0.00014 0.38232 34 A18 0.02588 0.00276 -0.00005 0.38470 35 A19 -0.00195 0.00257 0.00095 0.38625 36 A20 0.01030 -0.00753 -0.00080 0.38741 37 A21 -0.00855 0.00557 0.00004 0.38907 38 A22 -0.01834 0.03066 0.00000 0.38931 39 A23 -0.03951 0.03498 -0.00255 0.39724 40 A24 -0.02628 -0.00250 0.00346 0.41185 41 A25 0.10643 -0.09651 0.00413 0.45736 42 A26 0.05347 0.00408 0.01991 0.61130 43 A27 0.02051 -0.01948 0.000001000.00000 44 A28 0.10822 -0.08546 0.000001000.00000 45 A29 0.00247 -0.02037 0.000001000.00000 46 A30 0.03568 -0.00621 0.000001000.00000 47 D1 0.17427 -0.09909 0.000001000.00000 48 D2 0.17165 -0.09770 0.000001000.00000 49 D3 -0.01826 0.01639 0.000001000.00000 50 D4 -0.02088 0.01777 0.000001000.00000 51 D5 0.05856 -0.05003 0.000001000.00000 52 D6 0.17440 -0.09858 0.000001000.00000 53 D7 -0.01762 0.01775 0.000001000.00000 54 D8 0.05559 -0.04960 0.000001000.00000 55 D9 0.17143 -0.09814 0.000001000.00000 56 D10 -0.02059 0.01818 0.000001000.00000 57 D11 0.00076 -0.00228 0.000001000.00000 58 D12 -0.00734 -0.00726 0.000001000.00000 59 D13 0.01318 0.00117 0.000001000.00000 60 D14 -0.00202 -0.00395 0.000001000.00000 61 D15 -0.01012 -0.00893 0.000001000.00000 62 D16 0.01040 -0.00049 0.000001000.00000 63 D17 -0.00233 0.00478 0.000001000.00000 64 D18 -0.01044 -0.00020 0.000001000.00000 65 D19 0.01009 0.00824 0.000001000.00000 66 D20 -0.05770 0.04836 0.000001000.00000 67 D21 -0.05468 0.04548 0.000001000.00000 68 D22 0.00354 -0.01705 0.000001000.00000 69 D23 0.00657 -0.01992 0.000001000.00000 70 D24 -0.15935 0.09847 0.000001000.00000 71 D25 -0.15633 0.09559 0.000001000.00000 72 D26 0.00355 -0.01779 0.000001000.00000 73 D27 -0.15880 0.09684 0.000001000.00000 74 D28 0.00632 -0.01894 0.000001000.00000 75 D29 -0.15602 0.09568 0.000001000.00000 76 D30 0.05762 -0.05177 0.000001000.00000 77 D31 0.05500 -0.05038 0.000001000.00000 78 D32 -0.00176 -0.00206 0.000001000.00000 79 D33 -0.00853 -0.00748 0.000001000.00000 80 D34 0.01225 0.00065 0.000001000.00000 81 D35 -0.00312 -0.00459 0.000001000.00000 82 D36 -0.00990 -0.01001 0.000001000.00000 83 D37 0.01089 -0.00187 0.000001000.00000 84 D38 -0.00347 0.00428 0.000001000.00000 85 D39 -0.01024 -0.00114 0.000001000.00000 86 D40 0.01054 0.00699 0.000001000.00000 87 D41 -0.05781 0.04641 0.000001000.00000 88 D42 -0.05503 0.04526 0.000001000.00000 RFO step: Lambda0=9.791276334D-08 Lambda=-6.63870646D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.03500980 RMS(Int)= 0.00090412 Iteration 2 RMS(Cart)= 0.00104805 RMS(Int)= 0.00035384 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00035384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61886 -0.00156 0.00000 0.01063 0.01087 2.62973 R2 2.02994 -0.00009 0.00000 0.00110 0.00110 2.03104 R3 2.03320 -0.00011 0.00000 -0.00126 -0.00126 2.03194 R4 2.61439 0.00153 0.00000 0.01321 0.01342 2.62781 R5 2.04222 -0.00293 0.00000 0.00293 0.00293 2.04515 R6 3.86497 0.00981 0.00000 -0.02661 -0.02664 3.83833 R7 2.03048 -0.00014 0.00000 0.00102 0.00102 2.03151 R8 2.03298 -0.00008 0.00000 -0.00146 -0.00146 2.03152 R9 2.63570 -0.00550 0.00000 -0.01324 -0.01346 2.62224 R10 2.03156 0.00006 0.00000 0.00223 0.00223 2.03379 R11 2.03013 0.00020 0.00000 0.00061 0.00061 2.03074 R12 2.62912 -0.00213 0.00000 -0.00870 -0.00893 2.62020 R13 2.04391 -0.00438 0.00000 -0.00268 -0.00268 2.04122 R14 2.03140 0.00006 0.00000 0.00194 0.00194 2.03335 R15 2.03066 0.00016 0.00000 0.00057 0.00057 2.03123 R16 3.86789 0.00990 0.00000 -0.02848 -0.02845 3.83945 A1 2.09421 -0.00211 0.00000 -0.01622 -0.01640 2.07781 A2 2.05469 0.00158 0.00000 0.00888 0.00876 2.06345 A3 1.99696 0.00022 0.00000 -0.00706 -0.00718 1.98978 A4 2.09899 0.00184 0.00000 -0.02570 -0.02669 2.07230 A5 2.03602 -0.00060 0.00000 0.01172 0.01216 2.04817 A6 2.04089 -0.00136 0.00000 0.00787 0.00836 2.04925 A7 1.78229 0.00228 0.00000 0.05134 0.05157 1.83386 A8 2.08805 -0.00183 0.00000 -0.01655 -0.01656 2.07149 A9 2.05891 0.00127 0.00000 0.01130 0.01124 2.07015 A10 1.75107 0.00211 0.00000 -0.00077 -0.00089 1.75019 A11 1.67693 -0.00415 0.00000 -0.03308 -0.03331 1.64362 A12 1.99416 0.00036 0.00000 -0.00589 -0.00606 1.98810 A13 1.82985 -0.00072 0.00000 -0.01367 -0.01392 1.81593 A14 1.64235 -0.00144 0.00000 0.04298 0.04290 1.68525 A15 1.72868 0.00339 0.00000 0.01382 0.01409 1.74277 A16 2.05626 -0.00053 0.00000 -0.01339 -0.01304 2.04322 A17 2.09133 -0.00003 0.00000 -0.00083 -0.00123 2.09010 A18 1.99683 -0.00013 0.00000 -0.00842 -0.00917 1.98766 A19 2.04896 0.00659 0.00000 0.04054 0.04123 2.09019 A20 2.05115 -0.00238 0.00000 -0.00861 -0.00935 2.04181 A21 2.05625 -0.00309 0.00000 -0.01258 -0.01342 2.04283 A22 2.06020 -0.00074 0.00000 -0.01097 -0.01058 2.04962 A23 2.08408 0.00044 0.00000 0.00053 0.00017 2.08425 A24 1.99464 -0.00009 0.00000 -0.00824 -0.00874 1.98591 A25 1.78232 0.00165 0.00000 0.05119 0.05146 1.83378 A26 1.73917 0.00304 0.00000 0.00322 0.00303 1.74220 A27 1.68013 -0.00425 0.00000 -0.03072 -0.03085 1.64928 A28 1.82928 -0.00025 0.00000 -0.01351 -0.01380 1.81548 A29 1.63931 -0.00144 0.00000 0.04119 0.04121 1.68052 A30 1.74244 0.00231 0.00000 0.00738 0.00758 1.75002 D1 3.08880 -0.00117 0.00000 -0.04066 -0.04052 3.04828 D2 0.44277 -0.00051 0.00000 -0.03016 -0.03021 0.41256 D3 -0.62171 -0.00165 0.00000 -0.06988 -0.06981 -0.69152 D4 3.01545 -0.00099 0.00000 -0.05939 -0.05950 2.95594 D5 -1.16141 0.00426 0.00000 0.07716 0.07668 -1.08473 D6 -3.07184 0.00090 0.00000 0.05033 0.05018 -3.02166 D7 0.64833 0.00114 0.00000 0.07265 0.07262 0.72096 D8 1.48329 0.00381 0.00000 0.06765 0.06739 1.55069 D9 -0.42714 0.00045 0.00000 0.04082 0.04089 -0.38624 D10 -2.99015 0.00069 0.00000 0.06315 0.06334 -2.92681 D11 -0.03923 0.00158 0.00000 0.01043 0.00943 -0.02980 D12 2.05858 0.00035 0.00000 0.00794 0.00707 2.06565 D13 -2.20826 0.00043 0.00000 0.01052 0.01004 -2.19822 D14 2.11780 0.00122 0.00000 0.01074 0.01046 2.12826 D15 -2.06757 -0.00002 0.00000 0.00825 0.00810 -2.05948 D16 -0.05123 0.00007 0.00000 0.01082 0.01106 -0.04016 D17 -2.13969 0.00097 0.00000 -0.00396 -0.00412 -2.14381 D18 -0.04188 -0.00026 0.00000 -0.00645 -0.00648 -0.04836 D19 1.97447 -0.00018 0.00000 -0.00388 -0.00351 1.97095 D20 1.14636 -0.00306 0.00000 -0.00754 -0.00783 1.13853 D21 -1.46497 -0.00425 0.00000 -0.04074 -0.04092 -1.50589 D22 -0.64977 -0.00070 0.00000 -0.04549 -0.04555 -0.69533 D23 3.02208 -0.00188 0.00000 -0.07869 -0.07865 2.94344 D24 3.06345 0.00066 0.00000 -0.00029 -0.00061 3.06284 D25 0.45211 -0.00053 0.00000 -0.03348 -0.03370 0.41841 D26 0.67734 0.00003 0.00000 0.04801 0.04810 0.72544 D27 -3.04669 -0.00072 0.00000 0.01111 0.01142 -3.03527 D28 -2.99608 0.00146 0.00000 0.08259 0.08248 -2.91361 D29 -0.43692 0.00070 0.00000 0.04569 0.04579 -0.39113 D30 1.19036 -0.00514 0.00000 -0.07269 -0.07214 1.11821 D31 -1.45568 -0.00448 0.00000 -0.06220 -0.06183 -1.51751 D32 -0.01549 -0.00182 0.00000 -0.02060 -0.01960 -0.03510 D33 -2.11630 -0.00048 0.00000 -0.02008 -0.01928 -2.13558 D34 2.15129 -0.00043 0.00000 -0.02204 -0.02151 2.12978 D35 -2.17473 -0.00124 0.00000 -0.02207 -0.02185 -2.19659 D36 2.00765 0.00010 0.00000 -0.02155 -0.02153 1.98612 D37 -0.00795 0.00015 0.00000 -0.02351 -0.02376 -0.03171 D38 2.08151 -0.00107 0.00000 -0.00795 -0.00773 2.07378 D39 -0.01929 0.00027 0.00000 -0.00742 -0.00741 -0.02670 D40 -2.03489 0.00032 0.00000 -0.00939 -0.00964 -2.04453 D41 -1.11636 0.00220 0.00000 0.01111 0.01131 -1.10505 D42 1.49341 0.00362 0.00000 0.04569 0.04568 1.53909 Item Value Threshold Converged? Maximum Force 0.009900 0.000450 NO RMS Force 0.002545 0.000300 NO Maximum Displacement 0.215704 0.001800 NO RMS Displacement 0.035092 0.001200 NO Predicted change in Energy=-2.551888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567387 1.764680 -0.799250 2 6 0 -0.716369 1.713306 0.300599 3 6 0 0.434499 0.936993 0.219686 4 6 0 -0.228461 -0.963696 -0.051353 5 6 0 -1.610759 -0.845349 -0.023821 6 6 0 -2.260434 -0.132422 -1.019902 7 1 0 -2.500102 2.291745 -0.713244 8 1 0 -1.159527 1.846909 1.278875 9 1 0 -2.086480 -0.880020 0.945330 10 1 0 -1.916389 -0.266749 -2.030529 11 1 0 -3.318527 0.039783 -0.941463 12 1 0 -1.128807 1.808814 -1.780002 13 1 0 1.032690 0.807301 1.103445 14 1 0 1.002807 0.952467 -0.692721 15 1 0 0.230796 -1.118191 -1.012339 16 1 0 0.281103 -1.453393 0.758187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391595 0.000000 3 C 2.393917 1.390577 0.000000 4 C 3.129873 2.743768 2.031156 0.000000 5 C 2.723127 2.729816 2.723805 1.387627 0.000000 6 C 2.031747 2.744917 3.153234 2.399586 1.386549 7 H 1.074780 2.131707 3.364163 4.024469 3.332806 8 H 2.119366 1.082249 2.119139 3.245904 3.024712 9 H 3.210522 3.003035 3.191148 2.110121 1.080169 10 H 2.400949 3.285548 3.469746 2.692949 2.110703 11 H 2.462110 3.333860 4.029696 3.368645 2.131196 12 H 1.075256 2.123236 2.683794 3.389050 3.218855 13 H 3.361133 2.127113 1.075027 2.461807 3.315087 14 H 2.697579 2.126294 1.075035 2.366233 3.241959 15 H 3.404381 3.261641 2.404820 1.076234 2.107827 16 H 4.024738 3.351465 2.455088 1.074623 2.135508 6 7 8 9 10 6 C 0.000000 7 H 2.455212 0.000000 8 H 3.227092 2.442040 0.000000 9 H 2.109809 3.603060 2.899420 0.000000 10 H 1.076001 2.936300 3.999069 3.043151 0.000000 11 H 1.074881 2.406914 3.585650 2.433919 1.801671 12 H 2.372073 1.803232 3.059269 3.946441 2.234057 13 H 4.029434 4.240819 2.432566 3.549827 4.435363 14 H 3.454385 3.750261 3.059887 3.947773 3.434811 15 H 2.679183 4.378918 3.996808 3.042854 2.524295 16 H 3.371345 4.891448 3.638478 2.443200 3.743532 11 12 13 14 15 11 H 0.000000 12 H 2.937259 0.000000 13 H 4.868657 3.740236 0.000000 14 H 4.423663 2.541513 1.802270 0.000000 15 H 3.734116 3.317406 2.971043 2.232886 0.000000 16 H 4.251555 4.367178 2.407244 2.900716 1.802680 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 0.912854 -1.267266 0.204066 2 6 0 1.371411 -0.110589 -0.419121 3 6 0 1.106541 1.118622 0.174672 4 6 0 -0.918832 1.270630 0.193484 5 6 0 -1.349550 0.108783 -0.431099 6 6 0 -1.113224 -1.120892 0.164357 7 1 0 1.038144 -2.212264 -0.292356 8 1 0 1.471006 -0.132339 -1.496558 9 1 0 -1.416701 0.127720 -1.509012 10 1 0 -1.257397 -1.192416 1.228255 11 1 0 -1.360000 -2.021455 -0.368050 12 1 0 0.972206 -1.325043 1.276127 13 1 0 1.361262 2.015684 -0.360192 14 1 0 1.201447 1.205880 1.241948 15 1 0 -1.028359 1.321227 1.262935 16 1 0 -1.036803 2.217272 -0.301255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596071 3.9911236 2.4910281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4811815487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599490162 A.U. after 14 cycles Convg = 0.5062D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801938 0.009754506 0.004816860 2 6 -0.001514883 -0.006323905 -0.005759347 3 6 0.002512116 0.007993374 0.005642620 4 6 -0.004011448 -0.009842571 -0.000506310 5 6 0.001034608 0.002301612 0.003280084 6 6 -0.004365781 -0.008775227 -0.000734257 7 1 0.000497947 0.001257014 -0.000131768 8 1 0.003036290 0.002524513 -0.003919843 9 1 0.000186246 -0.002667308 -0.002625882 10 1 0.001033514 0.003381154 -0.000221747 11 1 -0.000137611 -0.001573302 0.000484346 12 1 0.000396503 -0.000624105 0.000055123 13 1 0.000872559 0.001183120 -0.000269623 14 1 -0.000934929 -0.000214867 -0.000739589 15 1 0.001928396 0.002655657 0.000414193 16 1 -0.001335463 -0.001029667 0.000215140 ------------------------------------------------------------------- Cartesian Forces: Max 0.009842571 RMS 0.003546302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008193664 RMS 0.002021587 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.20657 0.00593 0.01172 0.01297 0.02006 Eigenvalues --- 0.02128 0.02227 0.02617 0.02729 0.02763 Eigenvalues --- 0.02894 0.02988 0.03902 0.05257 0.05427 Eigenvalues --- 0.05647 0.05987 0.06558 0.06667 0.06830 Eigenvalues --- 0.07064 0.08476 0.08985 0.11490 0.13211 Eigenvalues --- 0.14587 0.14728 0.29662 0.35229 0.35995 Eigenvalues --- 0.38049 0.38200 0.38232 0.38467 0.38628 Eigenvalues --- 0.38751 0.38907 0.38931 0.39728 0.41375 Eigenvalues --- 0.45701 0.608611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R1 R12 1 0.57304 -0.57167 0.22857 -0.22772 -0.22588 R9 A7 D24 D6 D1 1 0.22538 0.09789 0.09737 -0.09721 -0.09719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06503 -0.22772 0.00002 -0.20657 2 R2 0.00417 0.00198 0.00182 0.00593 3 R3 0.00346 0.00355 0.00142 0.01172 4 R4 -0.06513 0.22857 0.00017 0.01297 5 R5 0.00000 0.00030 -0.00013 0.02006 6 R6 0.57855 -0.57167 -0.00037 0.02128 7 R7 -0.00417 -0.00194 0.00005 0.02227 8 R8 -0.00347 -0.00364 0.00037 0.02617 9 R9 -0.06381 0.22538 -0.00036 0.02729 10 R10 -0.00347 -0.00349 0.00027 0.02763 11 R11 -0.00417 -0.00189 0.00040 0.02894 12 R12 0.06395 -0.22588 0.00029 0.02988 13 R13 0.00000 -0.00039 -0.00227 0.03902 14 R14 0.00346 0.00355 0.00261 0.05257 15 R15 0.00417 0.00190 0.00062 0.05427 16 R16 -0.57874 0.57304 0.00001 0.05647 17 A1 -0.05629 0.03437 0.00018 0.05987 18 A2 -0.03379 0.03518 0.00236 0.06558 19 A3 -0.01502 -0.00403 0.00117 0.06667 20 A4 0.00218 -0.00416 0.00016 0.06830 21 A5 -0.00982 0.00417 0.00074 0.07064 22 A6 0.00771 -0.00045 -0.00145 0.08476 23 A7 -0.10727 0.09789 -0.00035 0.08985 24 A8 0.05559 -0.03485 -0.00005 0.11490 25 A9 0.03472 -0.03559 -0.00190 0.13211 26 A10 -0.05554 -0.00103 -0.00404 0.14587 27 A11 -0.01867 0.01658 0.00076 0.14728 28 A12 0.01508 0.00409 0.00005 0.29662 29 A13 -0.10759 0.08254 0.00334 0.35229 30 A14 -0.00279 0.02264 0.00117 0.35995 31 A15 -0.03657 0.00731 0.00006 0.38049 32 A16 0.02099 -0.03334 -0.00003 0.38200 33 A17 0.04000 -0.03462 0.00013 0.38232 34 A18 0.02820 0.00099 0.00019 0.38467 35 A19 -0.00220 0.00277 0.00064 0.38628 36 A20 0.01078 -0.00792 0.00050 0.38751 37 A21 -0.00870 0.00566 -0.00010 0.38907 38 A22 -0.02193 0.03323 -0.00003 0.38931 39 A23 -0.03922 0.03486 -0.00156 0.39728 40 A24 -0.02824 -0.00103 -0.00232 0.41375 41 A25 0.10783 -0.09671 0.00526 0.45701 42 A26 0.05539 0.00187 0.01619 0.60861 43 A27 0.01842 -0.01782 0.000001000.00000 44 A28 0.10726 -0.08361 0.000001000.00000 45 A29 0.00291 -0.02081 0.000001000.00000 46 A30 0.03667 -0.00763 0.000001000.00000 47 D1 0.17181 -0.09719 0.000001000.00000 48 D2 0.16946 -0.09618 0.000001000.00000 49 D3 -0.01929 0.01750 0.000001000.00000 50 D4 -0.02164 0.01851 0.000001000.00000 51 D5 0.05671 -0.04839 0.000001000.00000 52 D6 0.17206 -0.09721 0.000001000.00000 53 D7 -0.01881 0.01838 0.000001000.00000 54 D8 0.05403 -0.04808 0.000001000.00000 55 D9 0.16938 -0.09690 0.000001000.00000 56 D10 -0.02150 0.01869 0.000001000.00000 57 D11 0.00160 -0.00287 0.000001000.00000 58 D12 -0.00685 -0.00750 0.000001000.00000 59 D13 0.01397 0.00069 0.000001000.00000 60 D14 -0.00401 -0.00311 0.000001000.00000 61 D15 -0.01246 -0.00774 0.000001000.00000 62 D16 0.00836 0.00045 0.000001000.00000 63 D17 -0.00209 0.00483 0.000001000.00000 64 D18 -0.01054 0.00020 0.000001000.00000 65 D19 0.01028 0.00839 0.000001000.00000 66 D20 -0.05644 0.04687 0.000001000.00000 67 D21 -0.05380 0.04425 0.000001000.00000 68 D22 0.00274 -0.01611 0.000001000.00000 69 D23 0.00538 -0.01874 0.000001000.00000 70 D24 -0.15843 0.09737 0.000001000.00000 71 D25 -0.15579 0.09475 0.000001000.00000 72 D26 0.00254 -0.01725 0.000001000.00000 73 D27 -0.15847 0.09591 0.000001000.00000 74 D28 0.00530 -0.01838 0.000001000.00000 75 D29 -0.15571 0.09478 0.000001000.00000 76 D30 0.05579 -0.04942 0.000001000.00000 77 D31 0.05345 -0.04840 0.000001000.00000 78 D32 -0.00120 -0.00228 0.000001000.00000 79 D33 -0.00821 -0.00746 0.000001000.00000 80 D34 0.01269 0.00049 0.000001000.00000 81 D35 -0.00526 -0.00351 0.000001000.00000 82 D36 -0.01227 -0.00868 0.000001000.00000 83 D37 0.00863 -0.00074 0.000001000.00000 84 D38 -0.00337 0.00440 0.000001000.00000 85 D39 -0.01038 -0.00078 0.000001000.00000 86 D40 0.01052 0.00717 0.000001000.00000 87 D41 -0.05696 0.04490 0.000001000.00000 88 D42 -0.05421 0.04376 0.000001000.00000 RFO step: Lambda0=1.187997756D-09 Lambda=-1.69851833D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03897562 RMS(Int)= 0.00099374 Iteration 2 RMS(Cart)= 0.00106983 RMS(Int)= 0.00025883 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00025883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62973 -0.00324 0.00000 -0.01283 -0.01297 2.61676 R2 2.03104 0.00017 0.00000 0.00043 0.00043 2.03147 R3 2.03194 0.00009 0.00000 0.00194 0.00194 2.03388 R4 2.62781 -0.00148 0.00000 0.00311 0.00324 2.63105 R5 2.04515 -0.00447 0.00000 -0.00583 -0.00583 2.03933 R6 3.83833 0.00819 0.00000 -0.02544 -0.02538 3.81295 R7 2.03151 0.00012 0.00000 0.00045 0.00045 2.03196 R8 2.03152 0.00013 0.00000 0.00167 0.00167 2.03319 R9 2.62224 -0.00031 0.00000 0.00005 -0.00006 2.62218 R10 2.03379 0.00007 0.00000 -0.00131 -0.00131 2.03248 R11 2.03074 0.00000 0.00000 0.00110 0.00110 2.03185 R12 2.62020 0.00133 0.00000 0.01553 0.01562 2.63582 R13 2.04122 -0.00235 0.00000 0.00554 0.00554 2.04676 R14 2.03335 0.00012 0.00000 -0.00172 -0.00172 2.03163 R15 2.03123 -0.00008 0.00000 0.00098 0.00098 2.03221 R16 3.83945 0.00819 0.00000 -0.02664 -0.02670 3.81275 A1 2.07781 0.00015 0.00000 0.01046 0.01055 2.08836 A2 2.06345 -0.00037 0.00000 -0.00946 -0.00936 2.05409 A3 1.98978 0.00006 0.00000 -0.00925 -0.00939 1.98038 A4 2.07230 0.00516 0.00000 0.02339 0.02333 2.09562 A5 2.04817 -0.00202 0.00000 -0.00754 -0.00785 2.04032 A6 2.04925 -0.00228 0.00000 -0.00147 -0.00167 2.04758 A7 1.83386 -0.00036 0.00000 0.01071 0.01053 1.84439 A8 2.07149 0.00031 0.00000 -0.00067 -0.00092 2.07057 A9 2.07015 -0.00068 0.00000 -0.00859 -0.00859 2.06157 A10 1.75019 0.00197 0.00000 0.00151 0.00170 1.75188 A11 1.64362 -0.00124 0.00000 0.01577 0.01577 1.65939 A12 1.98810 0.00014 0.00000 -0.00709 -0.00723 1.98087 A13 1.81593 0.00044 0.00000 0.01910 0.01866 1.83459 A14 1.68525 -0.00418 0.00000 -0.05645 -0.05599 1.62925 A15 1.74277 0.00275 0.00000 0.01718 0.01733 1.76010 A16 2.04322 0.00191 0.00000 0.03056 0.03059 2.07381 A17 2.09010 -0.00162 0.00000 -0.01657 -0.01655 2.07355 A18 1.98766 0.00023 0.00000 -0.00363 -0.00363 1.98403 A19 2.09019 0.00190 0.00000 -0.00748 -0.00810 2.08209 A20 2.04181 -0.00064 0.00000 0.00558 0.00562 2.04743 A21 2.04283 -0.00089 0.00000 0.01195 0.01225 2.05508 A22 2.04962 0.00166 0.00000 0.03406 0.03488 2.08450 A23 2.08425 -0.00153 0.00000 -0.02798 -0.02854 2.05571 A24 1.98591 0.00036 0.00000 -0.00082 -0.00079 1.98511 A25 1.83378 -0.00086 0.00000 -0.01247 -0.01293 1.82085 A26 1.74220 0.00246 0.00000 0.00134 0.00158 1.74377 A27 1.64928 -0.00132 0.00000 0.02581 0.02596 1.67523 A28 1.81548 0.00100 0.00000 0.04298 0.04285 1.85833 A29 1.68052 -0.00421 0.00000 -0.07348 -0.07363 1.60689 A30 1.75002 0.00228 0.00000 0.01827 0.01886 1.76888 D1 3.04828 0.00068 0.00000 -0.01469 -0.01487 3.03342 D2 0.41256 -0.00041 0.00000 -0.04378 -0.04381 0.36875 D3 -0.69152 0.00041 0.00000 -0.03245 -0.03246 -0.72397 D4 2.95594 -0.00068 0.00000 -0.06154 -0.06140 2.89454 D5 -1.08473 0.00133 0.00000 0.02345 0.02365 -1.06108 D6 -3.02166 -0.00103 0.00000 0.01453 0.01470 -3.00696 D7 0.72096 -0.00068 0.00000 0.04574 0.04574 0.76670 D8 1.55069 0.00249 0.00000 0.05082 0.05098 1.60167 D9 -0.38624 0.00014 0.00000 0.04189 0.04203 -0.34422 D10 -2.92681 0.00049 0.00000 0.07311 0.07307 -2.85374 D11 -0.02980 -0.00122 0.00000 -0.02770 -0.02719 -0.05699 D12 2.06565 -0.00054 0.00000 -0.00985 -0.00966 2.05599 D13 -2.19822 -0.00076 0.00000 -0.02399 -0.02387 -2.22209 D14 2.12826 -0.00015 0.00000 -0.02352 -0.02320 2.10506 D15 -2.05948 0.00053 0.00000 -0.00566 -0.00568 -2.06515 D16 -0.04016 0.00031 0.00000 -0.01981 -0.01988 -0.06004 D17 -2.14381 0.00004 0.00000 -0.02686 -0.02658 -2.17039 D18 -0.04836 0.00071 0.00000 -0.00901 -0.00906 -0.05742 D19 1.97095 0.00050 0.00000 -0.02315 -0.02326 1.94769 D20 1.13853 -0.00293 0.00000 -0.04865 -0.04837 1.09016 D21 -1.50589 -0.00345 0.00000 -0.07353 -0.07320 -1.57909 D22 -0.69533 0.00103 0.00000 -0.00493 -0.00475 -0.70007 D23 2.94344 0.00051 0.00000 -0.02981 -0.02958 2.91386 D24 3.06284 0.00003 0.00000 -0.02174 -0.02184 3.04100 D25 0.41841 -0.00049 0.00000 -0.04663 -0.04667 0.37174 D26 0.72544 -0.00138 0.00000 0.01094 0.01118 0.73662 D27 -3.03527 -0.00041 0.00000 0.02001 0.02045 -3.01483 D28 -2.91361 -0.00079 0.00000 0.03408 0.03425 -2.87935 D29 -0.39113 0.00018 0.00000 0.04314 0.04352 -0.34761 D30 1.11821 -0.00187 0.00000 -0.01289 -0.01298 1.10524 D31 -1.51751 -0.00296 0.00000 -0.04197 -0.04192 -1.55943 D32 -0.03510 0.00109 0.00000 -0.01797 -0.01849 -0.05359 D33 -2.13558 0.00054 0.00000 -0.04006 -0.03971 -2.17529 D34 2.12978 0.00076 0.00000 -0.02438 -0.02404 2.10574 D35 -2.19659 0.00018 0.00000 -0.02528 -0.02582 -2.22241 D36 1.98612 -0.00037 0.00000 -0.04737 -0.04704 1.93908 D37 -0.03171 -0.00016 0.00000 -0.03170 -0.03137 -0.06308 D38 2.07378 0.00000 0.00000 -0.02189 -0.02253 2.05125 D39 -0.02670 -0.00055 0.00000 -0.04398 -0.04375 -0.07045 D40 -2.04453 -0.00033 0.00000 -0.02831 -0.02808 -2.07261 D41 -1.10505 0.00239 0.00000 0.05927 0.05923 -1.04582 D42 1.53909 0.00298 0.00000 0.08240 0.08230 1.62139 Item Value Threshold Converged? Maximum Force 0.008194 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.204420 0.001800 NO RMS Displacement 0.038970 0.001200 NO Predicted change in Energy=-9.234313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568554 1.764444 -0.820228 2 6 0 -0.713115 1.714428 0.267523 3 6 0 0.430223 0.921334 0.219997 4 6 0 -0.227249 -0.967587 -0.046341 5 6 0 -1.611570 -0.875859 -0.020592 6 6 0 -2.263829 -0.121444 -0.995749 7 1 0 -2.498522 2.297916 -0.741434 8 1 0 -1.146015 1.901620 1.238171 9 1 0 -2.099239 -0.988194 0.939963 10 1 0 -1.940013 -0.187114 -2.018810 11 1 0 -3.322497 0.032215 -0.885762 12 1 0 -1.128122 1.813393 -1.801045 13 1 0 1.010639 0.799701 1.116947 14 1 0 1.025056 0.942360 -0.676289 15 1 0 0.267812 -1.073221 -0.995312 16 1 0 0.273650 -1.471814 0.760458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384731 0.000000 3 C 2.405829 1.392292 0.000000 4 C 3.140381 2.743680 2.017728 0.000000 5 C 2.759070 2.756777 2.730697 1.387596 0.000000 6 C 2.017619 2.714958 3.134221 2.401040 1.394817 7 H 1.075008 2.132166 3.375926 4.037988 3.373298 8 H 2.105792 1.079166 2.117112 3.275126 3.084739 9 H 3.310123 3.110897 3.250050 2.116026 1.083100 10 H 2.320164 3.216902 3.443681 2.726414 2.138953 11 H 2.466015 3.311916 4.012000 3.359285 2.121412 12 H 1.076281 2.112108 2.703484 3.409459 3.261259 13 H 3.366840 2.128279 1.075265 2.451308 3.313228 14 H 2.724583 2.123230 1.075917 2.369177 3.269198 15 H 3.384559 3.213713 2.341282 1.075542 2.126290 16 H 4.045448 3.371769 2.458408 1.075207 2.125855 6 7 8 9 10 6 C 0.000000 7 H 2.443984 0.000000 8 H 3.214450 2.430053 0.000000 9 H 2.127281 3.712821 3.057546 0.000000 10 H 1.075093 2.849385 3.949831 3.069433 0.000000 11 H 1.075400 2.415194 3.569711 2.422987 1.800879 12 H 2.383679 1.798759 3.040549 4.037955 2.169935 13 H 4.004264 4.244106 2.424887 3.591550 4.417366 14 H 3.471382 3.775894 3.049407 4.012546 3.445244 15 H 2.704642 4.368252 3.979576 3.058668 2.589831 16 H 3.368466 4.914416 3.691032 2.428314 3.778239 11 12 13 14 15 11 H 0.000000 12 H 2.970794 0.000000 13 H 4.834868 3.757200 0.000000 14 H 4.446736 2.580688 1.798960 0.000000 15 H 3.758232 3.306112 2.919121 2.176639 0.000000 16 H 4.231361 4.395322 2.414543 2.908108 1.800456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159642 -1.062526 0.198722 2 6 0 1.360254 0.160294 -0.419296 3 6 0 0.845853 1.322248 0.149679 4 6 0 -1.153989 1.060913 0.209390 5 6 0 -1.377514 -0.162604 -0.405803 6 6 0 -0.841217 -1.319158 0.160133 7 1 0 1.471525 -1.965311 -0.294582 8 1 0 1.493362 0.150166 -1.490174 9 1 0 -1.548664 -0.157149 -1.475282 10 1 0 -0.883539 -1.454444 1.225840 11 1 0 -0.926357 -2.235466 -0.396299 12 1 0 1.257398 -1.103626 1.269765 13 1 0 0.904737 2.239228 -0.408779 14 1 0 0.955768 1.458706 1.211232 15 1 0 -1.192571 1.116253 1.282815 16 1 0 -1.489831 1.956638 -0.281483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552158 3.9906736 2.4789619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3535152504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599588420 A.U. after 15 cycles Convg = 0.3899D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001420728 0.010395613 -0.000199689 2 6 0.001492833 -0.004191520 0.002960046 3 6 0.003070223 0.011663147 0.004321816 4 6 -0.000859373 -0.008395398 0.001726592 5 6 -0.000045867 0.006489971 -0.004872778 6 6 -0.006234764 -0.010517502 0.003481996 7 1 0.001179547 0.001850598 0.001209312 8 1 0.001409315 -0.000215760 -0.001219407 9 1 0.001347902 -0.000252547 -0.005193747 10 1 0.001196343 -0.002599888 0.000999209 11 1 -0.000394253 -0.000502679 -0.001421815 12 1 -0.000713764 -0.002863003 -0.000189946 13 1 0.000542784 0.002250198 -0.000014923 14 1 -0.001567045 -0.001938219 -0.000818311 15 1 -0.001752848 -0.000303233 -0.000395202 16 1 -0.000091762 -0.000869779 -0.000373154 ------------------------------------------------------------------- Cartesian Forces: Max 0.011663147 RMS 0.003763814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009736790 RMS 0.002094915 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.20634 -0.00061 0.01141 0.01344 0.02038 Eigenvalues --- 0.02222 0.02238 0.02643 0.02740 0.02824 Eigenvalues --- 0.02910 0.03081 0.04046 0.05421 0.05617 Eigenvalues --- 0.05679 0.05981 0.06654 0.06827 0.06861 Eigenvalues --- 0.07259 0.08465 0.09295 0.11648 0.13465 Eigenvalues --- 0.14444 0.14825 0.29616 0.35146 0.36021 Eigenvalues --- 0.38049 0.38199 0.38231 0.38467 0.38651 Eigenvalues --- 0.38751 0.38908 0.38930 0.39906 0.41368 Eigenvalues --- 0.45638 0.608941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R12 R1 1 0.57404 -0.57359 -0.22837 0.22652 0.22651 R9 A7 D1 D2 D6 1 -0.22523 -0.09745 0.09711 0.09700 0.09606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06305 0.22651 -0.00043 -0.20634 2 R2 0.00417 -0.00200 0.00137 -0.00061 3 R3 0.00347 -0.00357 0.00027 0.01141 4 R4 -0.06454 -0.22837 -0.00012 0.01344 5 R5 0.00000 -0.00026 0.00042 0.02038 6 R6 0.57969 0.57404 -0.00019 0.02222 7 R7 -0.00417 0.00193 -0.00045 0.02238 8 R8 -0.00347 0.00361 -0.00032 0.02643 9 R9 -0.06394 -0.22523 -0.00012 0.02740 10 R10 -0.00347 0.00350 0.00084 0.02824 11 R11 -0.00417 0.00188 -0.00060 0.02910 12 R12 0.06534 0.22652 0.00121 0.03081 13 R13 0.00000 0.00029 0.00045 0.04046 14 R14 0.00347 -0.00351 -0.00008 0.05421 15 R15 0.00417 -0.00194 0.00101 0.05617 16 R16 -0.57967 -0.57359 0.00250 0.05679 17 A1 -0.05549 -0.03392 -0.00053 0.05981 18 A2 -0.03569 -0.03628 0.00027 0.06654 19 A3 -0.01645 0.00370 0.00056 0.06827 20 A4 0.00199 0.00409 -0.00235 0.06861 21 A5 -0.01007 -0.00440 -0.00406 0.07259 22 A6 0.00801 0.00035 -0.00008 0.08465 23 A7 -0.10731 -0.09745 0.00430 0.09295 24 A8 0.05622 0.03506 0.00002 0.11648 25 A9 0.03819 0.03816 0.00382 0.13465 26 A10 -0.05572 0.00012 0.00115 0.14444 27 A11 -0.01926 -0.01721 -0.00465 0.14825 28 A12 0.01680 -0.00290 0.00028 0.29616 29 A13 -0.10818 -0.08248 0.00273 0.35146 30 A14 0.00098 -0.01886 -0.00186 0.36021 31 A15 -0.03883 -0.01013 -0.00007 0.38049 32 A16 0.01713 0.02986 0.00009 0.38199 33 A17 0.04255 0.03635 -0.00027 0.38231 34 A18 0.02639 -0.00173 -0.00051 0.38467 35 A19 -0.00199 -0.00299 -0.00160 0.38651 36 A20 0.00946 0.00715 -0.00043 0.38751 37 A21 -0.00740 -0.00484 -0.00038 0.38908 38 A22 -0.01877 -0.03146 -0.00003 0.38930 39 A23 -0.04284 -0.03630 0.00466 0.39906 40 A24 -0.02633 0.00191 0.00261 0.41368 41 A25 0.10620 0.09418 0.00390 0.45638 42 A26 0.05598 -0.00061 0.01539 0.60894 43 A27 0.01883 0.01774 0.000001000.00000 44 A28 0.10915 0.08383 0.000001000.00000 45 A29 -0.00082 0.01883 0.000001000.00000 46 A30 0.03816 0.00911 0.000001000.00000 47 D1 0.17174 0.09711 0.000001000.00000 48 D2 0.16982 0.09700 0.000001000.00000 49 D3 -0.01893 -0.01603 0.000001000.00000 50 D4 -0.02085 -0.01614 0.000001000.00000 51 D5 0.05631 0.04638 0.000001000.00000 52 D6 0.17180 0.09606 0.000001000.00000 53 D7 -0.01781 -0.01909 0.000001000.00000 54 D8 0.05344 0.04524 0.000001000.00000 55 D9 0.16893 0.09492 0.000001000.00000 56 D10 -0.02067 -0.02023 0.000001000.00000 57 D11 0.00151 0.00313 0.000001000.00000 58 D12 -0.00496 0.00915 0.000001000.00000 59 D13 0.01650 0.00133 0.000001000.00000 60 D14 -0.00530 0.00248 0.000001000.00000 61 D15 -0.01177 0.00850 0.000001000.00000 62 D16 0.00969 0.00068 0.000001000.00000 63 D17 -0.00286 -0.00469 0.000001000.00000 64 D18 -0.00933 0.00133 0.000001000.00000 65 D19 0.01212 -0.00649 0.000001000.00000 66 D20 -0.05372 -0.04333 0.000001000.00000 67 D21 -0.05194 -0.04055 0.000001000.00000 68 D22 0.00575 0.01902 0.000001000.00000 69 D23 0.00754 0.02179 0.000001000.00000 70 D24 -0.15627 -0.09517 0.000001000.00000 71 D25 -0.15449 -0.09239 0.000001000.00000 72 D26 0.00498 0.01839 0.000001000.00000 73 D27 -0.15656 -0.09510 0.000001000.00000 74 D28 0.00770 0.01881 0.000001000.00000 75 D29 -0.15384 -0.09469 0.000001000.00000 76 D30 0.05409 0.04811 0.000001000.00000 77 D31 0.05217 0.04800 0.000001000.00000 78 D32 -0.00311 0.00151 0.000001000.00000 79 D33 -0.00724 0.00933 0.000001000.00000 80 D34 0.01499 0.00168 0.000001000.00000 81 D35 -0.00687 0.00284 0.000001000.00000 82 D36 -0.01100 0.01066 0.000001000.00000 83 D37 0.01123 0.00302 0.000001000.00000 84 D38 -0.00548 -0.00516 0.000001000.00000 85 D39 -0.00961 0.00265 0.000001000.00000 86 D40 0.01262 -0.00499 0.000001000.00000 87 D41 -0.05598 -0.04503 0.000001000.00000 88 D42 -0.05327 -0.04461 0.000001000.00000 RFO step: Lambda0=9.039071206D-07 Lambda=-2.51152734D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.03304802 RMS(Int)= 0.00058549 Iteration 2 RMS(Cart)= 0.00063239 RMS(Int)= 0.00010823 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61676 0.00240 0.00000 0.00762 0.00766 2.62442 R2 2.03147 -0.00001 0.00000 -0.00039 -0.00039 2.03108 R3 2.03388 -0.00025 0.00000 -0.00005 -0.00005 2.03383 R4 2.63105 -0.00295 0.00000 -0.00708 -0.00715 2.62390 R5 2.03933 -0.00170 0.00000 0.00153 0.00153 2.04085 R6 3.81295 0.00911 0.00000 0.01826 0.01821 3.83117 R7 2.03196 0.00003 0.00000 0.00082 0.00082 2.03277 R8 2.03319 -0.00022 0.00000 -0.00119 -0.00119 2.03200 R9 2.62218 0.00030 0.00000 0.00348 0.00354 2.62572 R10 2.03248 -0.00043 0.00000 0.00001 0.00001 2.03249 R11 2.03185 0.00009 0.00000 -0.00038 -0.00038 2.03147 R12 2.63582 -0.00562 0.00000 -0.00974 -0.00976 2.62607 R13 2.04676 -0.00519 0.00000 -0.00697 -0.00697 2.03979 R14 2.03163 -0.00043 0.00000 -0.00101 -0.00101 2.03062 R15 2.03221 0.00017 0.00000 0.00081 0.00081 2.03302 R16 3.81275 0.00974 0.00000 0.01699 0.01703 3.82978 A1 2.08836 -0.00107 0.00000 0.00544 0.00538 2.09374 A2 2.05409 0.00035 0.00000 -0.00680 -0.00670 2.04739 A3 1.98038 0.00064 0.00000 -0.00318 -0.00322 1.97717 A4 2.09562 0.00152 0.00000 0.00122 0.00083 2.09646 A5 2.04032 -0.00021 0.00000 0.00585 0.00566 2.04598 A6 2.04758 -0.00089 0.00000 0.00959 0.00943 2.05702 A7 1.84439 -0.00106 0.00000 0.00440 0.00419 1.84858 A8 2.07057 -0.00115 0.00000 -0.00456 -0.00452 2.06605 A9 2.06157 0.00104 0.00000 0.00819 0.00817 2.06974 A10 1.75188 0.00321 0.00000 0.01066 0.01076 1.76264 A11 1.65939 -0.00241 0.00000 -0.01190 -0.01184 1.64756 A12 1.98087 0.00032 0.00000 -0.00594 -0.00592 1.97496 A13 1.83459 -0.00018 0.00000 -0.00028 -0.00028 1.83430 A14 1.62925 0.00117 0.00000 0.03548 0.03547 1.66473 A15 1.76010 0.00015 0.00000 -0.02225 -0.02209 1.73801 A16 2.07381 -0.00199 0.00000 -0.01250 -0.01263 2.06118 A17 2.07355 0.00101 0.00000 0.00549 0.00533 2.07888 A18 1.98403 0.00031 0.00000 -0.00002 0.00018 1.98421 A19 2.08209 0.00458 0.00000 0.01737 0.01715 2.09925 A20 2.04743 -0.00161 0.00000 -0.00288 -0.00311 2.04432 A21 2.05508 -0.00233 0.00000 0.00167 0.00136 2.05644 A22 2.08450 -0.00166 0.00000 -0.00340 -0.00336 2.08114 A23 2.05571 0.00116 0.00000 -0.00366 -0.00375 2.05196 A24 1.98511 0.00001 0.00000 -0.00283 -0.00293 1.98219 A25 1.82085 0.00120 0.00000 0.01888 0.01874 1.83959 A26 1.74377 0.00143 0.00000 -0.00314 -0.00319 1.74058 A27 1.67523 -0.00257 0.00000 -0.00985 -0.00979 1.66545 A28 1.85833 -0.00264 0.00000 -0.01438 -0.01459 1.84375 A29 1.60689 0.00170 0.00000 0.03935 0.03951 1.64640 A30 1.76888 0.00186 0.00000 -0.00590 -0.00602 1.76285 D1 3.03342 0.00171 0.00000 0.01033 0.01032 3.04373 D2 0.36875 0.00103 0.00000 -0.02957 -0.02954 0.33921 D3 -0.72397 0.00181 0.00000 0.00136 0.00136 -0.72261 D4 2.89454 0.00113 0.00000 -0.03853 -0.03850 2.85605 D5 -1.06108 0.00173 0.00000 0.04245 0.04247 -1.01861 D6 -3.00696 -0.00095 0.00000 0.02841 0.02843 -2.97853 D7 0.76670 -0.00141 0.00000 0.03430 0.03425 0.80095 D8 1.60167 0.00260 0.00000 0.08150 0.08155 1.68322 D9 -0.34422 -0.00008 0.00000 0.06746 0.06752 -0.27670 D10 -2.85374 -0.00054 0.00000 0.07335 0.07334 -2.78041 D11 -0.05699 0.00148 0.00000 -0.03091 -0.03104 -0.08802 D12 2.05599 -0.00026 0.00000 -0.03180 -0.03176 2.02423 D13 -2.22209 0.00036 0.00000 -0.02678 -0.02697 -2.24906 D14 2.10506 0.00124 0.00000 -0.02929 -0.02932 2.07574 D15 -2.06515 -0.00050 0.00000 -0.03018 -0.03004 -2.09519 D16 -0.06004 0.00011 0.00000 -0.02516 -0.02525 -0.08529 D17 -2.17039 0.00157 0.00000 -0.03636 -0.03642 -2.20681 D18 -0.05742 -0.00017 0.00000 -0.03726 -0.03715 -0.09456 D19 1.94769 0.00045 0.00000 -0.03224 -0.03236 1.91533 D20 1.09016 0.00082 0.00000 0.01824 0.01801 1.10817 D21 -1.57909 0.00007 0.00000 -0.01828 -0.01845 -1.59755 D22 -0.70007 0.00031 0.00000 -0.01950 -0.01953 -0.71960 D23 2.91386 -0.00044 0.00000 -0.05602 -0.05599 2.85786 D24 3.04100 0.00139 0.00000 -0.00697 -0.00708 3.03391 D25 0.37174 0.00065 0.00000 -0.04348 -0.04355 0.32819 D26 0.73662 0.00030 0.00000 0.05970 0.05958 0.79620 D27 -3.01483 -0.00052 0.00000 0.04159 0.04152 -2.97331 D28 -2.87935 0.00126 0.00000 0.09519 0.09514 -2.78421 D29 -0.34761 0.00043 0.00000 0.07708 0.07708 -0.27054 D30 1.10524 -0.00040 0.00000 -0.00166 -0.00175 1.10349 D31 -1.55943 -0.00108 0.00000 -0.04156 -0.04160 -1.60104 D32 -0.05359 -0.00047 0.00000 -0.03410 -0.03415 -0.08774 D33 -2.17529 0.00127 0.00000 -0.04177 -0.04175 -2.21703 D34 2.10574 0.00060 0.00000 -0.04743 -0.04744 2.05830 D35 -2.22241 -0.00036 0.00000 -0.04603 -0.04607 -2.26848 D36 1.93908 0.00137 0.00000 -0.05370 -0.05366 1.88542 D37 -0.06308 0.00071 0.00000 -0.05936 -0.05935 -0.12243 D38 2.05125 -0.00069 0.00000 -0.03973 -0.03982 2.01143 D39 -0.07045 0.00105 0.00000 -0.04741 -0.04741 -0.11786 D40 -2.07261 0.00038 0.00000 -0.05307 -0.05310 -2.12571 D41 -1.04582 0.00061 0.00000 0.02220 0.02206 -1.02376 D42 1.62139 0.00156 0.00000 0.05769 0.05762 1.67901 Item Value Threshold Converged? Maximum Force 0.009737 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.129105 0.001800 NO RMS Displacement 0.033016 0.001200 NO Predicted change in Energy=-8.233299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560156 1.757863 -0.821671 2 6 0 -0.706300 1.725913 0.273151 3 6 0 0.431528 0.930563 0.246353 4 6 0 -0.221032 -0.962955 -0.068238 5 6 0 -1.607574 -0.877263 -0.040240 6 6 0 -2.282675 -0.127563 -0.995921 7 1 0 -2.485133 2.302327 -0.765314 8 1 0 -1.128873 1.969939 1.236596 9 1 0 -2.091228 -1.032654 0.912159 10 1 0 -2.007228 -0.224789 -2.030018 11 1 0 -3.334456 0.040802 -0.844868 12 1 0 -1.109502 1.784794 -1.798663 13 1 0 0.990024 0.806351 1.157275 14 1 0 1.052721 0.950557 -0.631124 15 1 0 0.260184 -1.078148 -1.023207 16 1 0 0.288351 -1.463561 0.735229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388786 0.000000 3 C 2.406639 1.388508 0.000000 4 C 3.124703 2.753552 2.027366 0.000000 5 C 2.748958 2.772550 2.740129 1.389470 0.000000 6 C 2.026630 2.744244 3.166982 2.410156 1.389654 7 H 1.074802 2.138904 3.378183 4.034122 3.377223 8 H 2.113632 1.079974 2.120315 3.335961 3.156901 9 H 3.327940 3.152150 3.265244 2.112740 1.079412 10 H 2.364505 3.286676 3.530473 2.753901 2.131822 11 H 2.469205 3.316138 4.020581 3.362156 2.114803 12 H 1.076257 2.111504 2.699366 3.366583 3.229036 13 H 3.365267 2.122448 1.075697 2.469612 3.319053 14 H 2.741383 2.124393 1.075289 2.366604 3.281347 15 H 3.375976 3.236880 2.382449 1.075548 2.120165 16 H 4.027219 3.372773 2.447719 1.075005 2.130641 6 7 8 9 10 6 C 0.000000 7 H 2.449191 0.000000 8 H 3.273363 2.440812 0.000000 9 H 2.120521 3.753821 3.169692 0.000000 10 H 1.074560 2.866040 4.032258 3.052230 0.000000 11 H 1.075828 2.417059 3.594253 2.405216 1.799070 12 H 2.382822 1.796666 3.040962 4.031173 2.213112 13 H 4.027283 4.243938 2.418668 3.596684 4.495065 14 H 3.524243 3.789683 3.047437 4.024831 3.563935 15 H 2.714864 4.362440 4.040671 3.045792 2.623557 16 H 3.375196 4.911798 3.748175 2.424744 3.801425 11 12 13 14 15 11 H 0.000000 12 H 2.983564 0.000000 13 H 4.826569 3.755387 0.000000 14 H 4.485606 2.595054 1.795299 0.000000 15 H 3.768990 3.267080 2.972963 2.213027 0.000000 16 H 4.229012 4.350450 2.413083 2.877351 1.800398 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 0.903672 -1.272990 0.215556 2 6 0 1.381445 -0.126564 -0.405867 3 6 0 1.114522 1.123116 0.137278 4 6 0 -0.905597 1.274620 0.217170 5 6 0 -1.379545 0.126364 -0.405332 6 6 0 -1.116080 -1.125037 0.138469 7 1 0 1.033577 -2.231455 -0.253131 8 1 0 1.577424 -0.184518 -1.466327 9 1 0 -1.570694 0.184677 -1.466083 10 1 0 -1.248952 -1.277273 1.193859 11 1 0 -1.362676 -1.987787 -0.455047 12 1 0 0.961801 -1.313206 1.289488 13 1 0 1.362922 1.995513 -0.440947 14 1 0 1.249669 1.264090 1.194684 15 1 0 -0.960364 1.328591 1.289966 16 1 0 -1.033206 2.224314 -0.270101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5499798 3.9543532 2.4578077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8663207000 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599520426 A.U. after 14 cycles Convg = 0.8995D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003701693 0.009521887 -0.000601105 2 6 -0.004476388 -0.000640735 0.000758323 3 6 0.005215305 0.008423684 0.003525640 4 6 -0.003837258 -0.009173797 0.000647554 5 6 0.004075166 0.000880137 0.000040103 6 6 -0.006823529 -0.007753176 0.002279672 7 1 0.001231032 0.002090083 0.001802823 8 1 0.000671706 -0.002871727 -0.001718676 9 1 0.000845748 0.002684019 -0.001677078 10 1 0.003034249 0.001835945 0.000231344 11 1 -0.000510003 -0.001717371 -0.001785202 12 1 -0.000841438 -0.003408864 -0.000573794 13 1 0.000560531 0.002112237 -0.000138340 14 1 -0.002208108 -0.002719355 -0.001962063 15 1 0.000433190 0.002941058 -0.000249175 16 1 -0.001071896 -0.002204026 -0.000580025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009521887 RMS 0.003428609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006667418 RMS 0.001569032 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.20625 0.00074 0.01230 0.01887 0.02043 Eigenvalues --- 0.02220 0.02238 0.02641 0.02741 0.02833 Eigenvalues --- 0.02921 0.03085 0.04193 0.05432 0.05633 Eigenvalues --- 0.05730 0.06056 0.06656 0.06835 0.06913 Eigenvalues --- 0.07281 0.08511 0.09336 0.11858 0.13812 Eigenvalues --- 0.14538 0.14788 0.29616 0.35122 0.36047 Eigenvalues --- 0.38049 0.38200 0.38231 0.38470 0.38676 Eigenvalues --- 0.38751 0.38910 0.38930 0.40196 0.41359 Eigenvalues --- 0.45617 0.608021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R12 1 0.57448 -0.57381 -0.22841 0.22743 0.22552 R9 D1 A7 A25 D6 1 -0.22518 0.09699 -0.09658 0.09621 0.09597 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06376 0.22743 0.00010 -0.20625 2 R2 0.00418 -0.00201 0.00068 0.00074 3 R3 0.00347 -0.00356 -0.00023 0.01230 4 R4 -0.06475 -0.22841 0.00316 0.01887 5 R5 0.00000 -0.00021 -0.00001 0.02043 6 R6 0.58021 0.57448 -0.00021 0.02220 7 R7 -0.00417 0.00195 -0.00071 0.02238 8 R8 -0.00346 0.00359 -0.00007 0.02641 9 R9 -0.06346 -0.22518 0.00035 0.02741 10 R10 -0.00346 0.00348 0.00102 0.02833 11 R11 -0.00417 0.00187 -0.00058 0.02921 12 R12 0.06455 0.22552 0.00121 0.03085 13 R13 0.00000 0.00016 -0.00274 0.04193 14 R14 0.00347 -0.00355 0.00097 0.05432 15 R15 0.00418 -0.00191 0.00035 0.05633 16 R16 -0.57980 -0.57381 -0.00054 0.05730 17 A1 -0.05824 -0.03547 0.00183 0.06056 18 A2 -0.03497 -0.03597 0.00030 0.06656 19 A3 -0.01618 0.00352 -0.00002 0.06835 20 A4 0.00502 0.00689 0.00141 0.06913 21 A5 -0.01129 -0.00554 -0.00075 0.07281 22 A6 0.00638 -0.00080 -0.00213 0.08511 23 A7 -0.10705 -0.09658 0.00139 0.09336 24 A8 0.05704 0.03541 -0.00001 0.11858 25 A9 0.03798 0.03798 -0.00198 0.13812 26 A10 -0.05656 -0.00070 -0.00232 0.14538 27 A11 -0.01821 -0.01642 -0.00233 0.14788 28 A12 0.01665 -0.00296 -0.00001 0.29616 29 A13 -0.10878 -0.08271 0.00264 0.35122 30 A14 0.00096 -0.01874 0.00041 0.36047 31 A15 -0.03888 -0.01048 -0.00018 0.38049 32 A16 0.01939 0.03153 -0.00002 0.38200 33 A17 0.04161 0.03591 0.00000 0.38231 34 A18 0.02738 -0.00133 0.00031 0.38470 35 A19 -0.00491 -0.00537 -0.00048 0.38676 36 A20 0.01148 0.00881 -0.00012 0.38751 37 A21 -0.00657 -0.00395 0.00024 0.38910 38 A22 -0.02225 -0.03391 -0.00004 0.38930 39 A23 -0.04057 -0.03500 -0.00198 0.40196 40 A24 -0.02773 0.00100 0.00108 0.41359 41 A25 0.10746 0.09621 0.00328 0.45617 42 A26 0.05592 -0.00091 0.01197 0.60802 43 A27 0.01802 0.01694 0.000001000.00000 44 A28 0.10792 0.08201 0.000001000.00000 45 A29 -0.00033 0.01980 0.000001000.00000 46 A30 0.03933 0.01014 0.000001000.00000 47 D1 0.17107 0.09699 0.000001000.00000 48 D2 0.16929 0.09591 0.000001000.00000 49 D3 -0.01942 -0.01672 0.000001000.00000 50 D4 -0.02119 -0.01780 0.000001000.00000 51 D5 0.05504 0.04617 0.000001000.00000 52 D6 0.17075 0.09597 0.000001000.00000 53 D7 -0.01866 -0.01870 0.000001000.00000 54 D8 0.05251 0.04611 0.000001000.00000 55 D9 0.16822 0.09591 0.000001000.00000 56 D10 -0.02119 -0.01875 0.000001000.00000 57 D11 0.00396 0.00440 0.000001000.00000 58 D12 -0.00453 0.00869 0.000001000.00000 59 D13 0.01678 0.00108 0.000001000.00000 60 D14 -0.00442 0.00268 0.000001000.00000 61 D15 -0.01291 0.00697 0.000001000.00000 62 D16 0.00840 -0.00064 0.000001000.00000 63 D17 -0.00157 -0.00458 0.000001000.00000 64 D18 -0.01006 -0.00029 0.000001000.00000 65 D19 0.01125 -0.00791 0.000001000.00000 66 D20 -0.05291 -0.04292 0.000001000.00000 67 D21 -0.05138 -0.04081 0.000001000.00000 68 D22 0.00556 0.01803 0.000001000.00000 69 D23 0.00709 0.02014 0.000001000.00000 70 D24 -0.15630 -0.09563 0.000001000.00000 71 D25 -0.15478 -0.09352 0.000001000.00000 72 D26 0.00384 0.01894 0.000001000.00000 73 D27 -0.15686 -0.09385 0.000001000.00000 74 D28 0.00668 0.01991 0.000001000.00000 75 D29 -0.15402 -0.09288 0.000001000.00000 76 D30 0.05262 0.04679 0.000001000.00000 77 D31 0.05085 0.04572 0.000001000.00000 78 D32 -0.00372 0.00024 0.000001000.00000 79 D33 -0.00827 0.00743 0.000001000.00000 80 D34 0.01361 -0.00033 0.000001000.00000 81 D35 -0.00759 0.00147 0.000001000.00000 82 D36 -0.01214 0.00865 0.000001000.00000 83 D37 0.00974 0.00090 0.000001000.00000 84 D38 -0.00537 -0.00593 0.000001000.00000 85 D39 -0.00991 0.00125 0.000001000.00000 86 D40 0.01197 -0.00650 0.000001000.00000 87 D41 -0.05618 -0.04390 0.000001000.00000 88 D42 -0.05333 -0.04293 0.000001000.00000 RFO step: Lambda0=5.204789338D-08 Lambda=-1.56269209D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.03266346 RMS(Int)= 0.00060773 Iteration 2 RMS(Cart)= 0.00067326 RMS(Int)= 0.00010764 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62442 -0.00149 0.00000 0.00290 0.00289 2.62732 R2 2.03108 0.00009 0.00000 -0.00001 -0.00001 2.03107 R3 2.03383 0.00008 0.00000 -0.00112 -0.00112 2.03271 R4 2.62390 0.00058 0.00000 -0.00106 -0.00104 2.62286 R5 2.04085 -0.00244 0.00000 0.00049 0.00049 2.04135 R6 3.83117 0.00667 0.00000 0.01253 0.01254 3.84370 R7 2.03277 -0.00007 0.00000 -0.00090 -0.00090 2.03188 R8 2.03200 0.00027 0.00000 0.00016 0.00016 2.03216 R9 2.62572 -0.00252 0.00000 0.00058 0.00057 2.62629 R10 2.03249 0.00010 0.00000 -0.00014 -0.00014 2.03235 R11 2.03147 0.00008 0.00000 -0.00021 -0.00021 2.03125 R12 2.62607 -0.00040 0.00000 -0.00382 -0.00382 2.62225 R13 2.03979 -0.00225 0.00000 -0.00091 -0.00091 2.03888 R14 2.03062 0.00039 0.00000 0.00112 0.00112 2.03175 R15 2.03302 -0.00002 0.00000 -0.00107 -0.00107 2.03195 R16 3.82978 0.00645 0.00000 0.01352 0.01351 3.84329 A1 2.09374 -0.00144 0.00000 -0.00796 -0.00793 2.08581 A2 2.04739 0.00114 0.00000 0.01059 0.01058 2.05797 A3 1.97717 0.00068 0.00000 0.00615 0.00610 1.98326 A4 2.09646 0.00164 0.00000 -0.00895 -0.00924 2.08722 A5 2.04598 0.00010 0.00000 0.00139 0.00126 2.04724 A6 2.05702 -0.00148 0.00000 -0.00457 -0.00467 2.05235 A7 1.84858 -0.00022 0.00000 -0.00985 -0.01016 1.83841 A8 2.06605 -0.00057 0.00000 0.00938 0.00936 2.07541 A9 2.06974 0.00036 0.00000 -0.00368 -0.00371 2.06603 A10 1.76264 0.00179 0.00000 -0.00455 -0.00435 1.75829 A11 1.64756 -0.00229 0.00000 -0.00401 -0.00398 1.64358 A12 1.97496 0.00067 0.00000 0.00550 0.00544 1.98039 A13 1.83430 -0.00057 0.00000 -0.00587 -0.00621 1.82809 A14 1.66473 -0.00198 0.00000 -0.00286 -0.00277 1.66196 A15 1.73801 0.00226 0.00000 0.00449 0.00463 1.74264 A16 2.06118 0.00034 0.00000 -0.00060 -0.00060 2.06058 A17 2.07888 -0.00049 0.00000 -0.00030 -0.00022 2.07866 A18 1.98421 0.00033 0.00000 0.00365 0.00363 1.98784 A19 2.09925 0.00257 0.00000 -0.00418 -0.00455 2.09470 A20 2.04432 -0.00032 0.00000 -0.00023 -0.00029 2.04403 A21 2.05644 -0.00200 0.00000 -0.00658 -0.00658 2.04986 A22 2.08114 -0.00033 0.00000 -0.01496 -0.01492 2.06622 A23 2.05196 0.00035 0.00000 0.01715 0.01720 2.06916 A24 1.98219 0.00027 0.00000 0.00288 0.00287 1.98506 A25 1.83959 -0.00055 0.00000 -0.00116 -0.00147 1.83812 A26 1.74058 0.00237 0.00000 0.00239 0.00256 1.74314 A27 1.66545 -0.00240 0.00000 -0.01577 -0.01568 1.64977 A28 1.84375 -0.00020 0.00000 -0.01494 -0.01526 1.82848 A29 1.64640 -0.00187 0.00000 0.01041 0.01036 1.65676 A30 1.76285 0.00157 0.00000 -0.00399 -0.00374 1.75911 D1 3.04373 0.00125 0.00000 0.00318 0.00304 3.04678 D2 0.33921 0.00099 0.00000 0.03412 0.03411 0.37331 D3 -0.72261 0.00215 0.00000 0.02033 0.02032 -0.70229 D4 2.85605 0.00189 0.00000 0.05128 0.05138 2.90743 D5 -1.01861 0.00024 0.00000 -0.03705 -0.03701 -1.05562 D6 -2.97853 -0.00155 0.00000 -0.02941 -0.02930 -3.00783 D7 0.80095 -0.00254 0.00000 -0.04977 -0.04979 0.75116 D8 1.68322 0.00089 0.00000 -0.06674 -0.06672 1.61650 D9 -0.27670 -0.00090 0.00000 -0.05911 -0.05901 -0.33571 D10 -2.78041 -0.00188 0.00000 -0.07947 -0.07950 -2.85990 D11 -0.08802 0.00022 0.00000 0.03667 0.03671 -0.05132 D12 2.02423 -0.00031 0.00000 0.03336 0.03338 2.05761 D13 -2.24906 -0.00001 0.00000 0.03729 0.03732 -2.21174 D14 2.07574 0.00033 0.00000 0.04085 0.04088 2.11662 D15 -2.09519 -0.00020 0.00000 0.03755 0.03755 -2.05764 D16 -0.08529 0.00010 0.00000 0.04147 0.04149 -0.04380 D17 -2.20681 0.00076 0.00000 0.04475 0.04476 -2.16205 D18 -0.09456 0.00023 0.00000 0.04144 0.04144 -0.05312 D19 1.91533 0.00053 0.00000 0.04537 0.04538 1.96072 D20 1.10817 -0.00084 0.00000 0.01144 0.01135 1.11952 D21 -1.59755 -0.00092 0.00000 0.04026 0.04028 -1.55727 D22 -0.71960 0.00176 0.00000 0.01880 0.01880 -0.70081 D23 2.85786 0.00168 0.00000 0.04762 0.04772 2.90558 D24 3.03391 0.00133 0.00000 0.01281 0.01270 3.04662 D25 0.32819 0.00125 0.00000 0.04163 0.04163 0.36982 D26 0.79620 -0.00210 0.00000 -0.04663 -0.04659 0.74961 D27 -2.97331 -0.00153 0.00000 -0.03697 -0.03684 -3.01015 D28 -2.78421 -0.00160 0.00000 -0.07410 -0.07408 -2.85829 D29 -0.27054 -0.00103 0.00000 -0.06444 -0.06433 -0.33487 D30 1.10349 -0.00060 0.00000 0.00512 0.00496 1.10845 D31 -1.60104 -0.00086 0.00000 0.03607 0.03602 -1.56501 D32 -0.08774 -0.00070 0.00000 0.03592 0.03586 -0.05188 D33 -2.21703 0.00042 0.00000 0.05197 0.05199 -2.16505 D34 2.05830 0.00034 0.00000 0.04708 0.04709 2.10540 D35 -2.26848 0.00005 0.00000 0.04415 0.04411 -2.22437 D36 1.88542 0.00117 0.00000 0.06020 0.06023 1.94565 D37 -0.12243 0.00108 0.00000 0.05531 0.05534 -0.06710 D38 2.01143 -0.00052 0.00000 0.04105 0.04100 2.05243 D39 -0.11786 0.00059 0.00000 0.05710 0.05712 -0.06074 D40 -2.12571 0.00051 0.00000 0.05221 0.05223 -2.07348 D41 -1.02376 0.00046 0.00000 -0.04324 -0.04322 -1.06699 D42 1.67901 0.00096 0.00000 -0.07071 -0.07071 1.60830 Item Value Threshold Converged? Maximum Force 0.006667 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.138017 0.001800 NO RMS Displacement 0.032770 0.001200 NO Predicted change in Energy=-8.382303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565032 1.763107 -0.806615 2 6 0 -0.708070 1.719380 0.287313 3 6 0 0.436166 0.935840 0.230639 4 6 0 -0.227491 -0.965352 -0.056048 5 6 0 -1.613328 -0.863468 -0.032683 6 6 0 -2.272256 -0.132747 -1.011145 7 1 0 -2.493586 2.299019 -0.730605 8 1 0 -1.136902 1.909004 1.260479 9 1 0 -2.097357 -0.959618 0.926775 10 1 0 -1.952653 -0.240860 -2.031990 11 1 0 -3.329082 0.033970 -0.903833 12 1 0 -1.126940 1.796635 -1.788452 13 1 0 1.024950 0.810387 1.121536 14 1 0 1.021826 0.951043 -0.671139 15 1 0 0.254320 -1.094614 -1.008832 16 1 0 0.274088 -1.459550 0.756097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390315 0.000000 3 C 2.401054 1.387956 0.000000 4 C 3.129993 2.748934 2.034001 0.000000 5 C 2.738649 2.755538 2.739940 1.389773 0.000000 6 C 2.033780 2.750099 3.165352 2.405516 1.387634 7 H 1.074798 2.135465 3.371305 4.030674 3.356080 8 H 2.116001 1.080234 2.117112 3.289710 3.096102 9 H 3.271276 3.084812 3.239770 2.112433 1.078930 10 H 2.380689 3.281874 3.494362 2.721290 2.121323 11 H 2.472092 3.336037 4.034537 3.367084 2.123231 12 H 1.075664 2.119014 2.694624 3.382130 3.224197 13 H 3.366519 2.127334 1.075222 2.471550 3.330844 14 H 2.714708 2.121676 1.075375 2.368902 3.262531 15 H 3.393745 3.244187 2.385812 1.075475 2.120001 16 H 4.026159 3.360058 2.457696 1.074892 2.130686 6 7 8 9 10 6 C 0.000000 7 H 2.457881 0.000000 8 H 3.258535 2.440721 0.000000 9 H 2.114200 3.677312 3.043489 0.000000 10 H 1.075155 2.904686 4.015932 3.048252 0.000000 11 H 1.075264 2.420436 3.606335 2.419812 1.800785 12 H 2.374546 1.799764 3.051017 3.988872 2.211899 13 H 4.038490 4.245768 2.428965 3.594392 4.462731 14 H 3.484420 3.765462 3.051056 3.991648 3.481389 15 H 2.703475 4.375517 4.013352 3.048800 2.578076 16 H 3.371560 4.898689 3.686794 2.429570 3.770545 11 12 13 14 15 11 H 0.000000 12 H 2.956175 0.000000 13 H 4.864416 3.751179 0.000000 14 H 4.452592 2.565270 1.798187 0.000000 15 H 3.758390 3.297728 2.959961 2.210840 0.000000 16 H 4.238963 4.363526 2.418669 2.899496 1.802372 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 0.880786 -1.291295 0.204724 2 6 0 1.374331 -0.147717 -0.413030 3 6 0 1.139806 1.095295 0.158233 4 6 0 -0.884010 1.293729 0.202409 5 6 0 -1.365430 0.146697 -0.417284 6 6 0 -1.143135 -1.097336 0.155861 7 1 0 0.986497 -2.243592 -0.282253 8 1 0 1.522505 -0.186988 -1.482333 9 1 0 -1.498196 0.184720 -1.487339 10 1 0 -1.271466 -1.200920 1.218292 11 1 0 -1.416166 -1.975864 -0.400767 12 1 0 0.934791 -1.347254 1.277572 13 1 0 1.415954 1.979067 -0.388385 14 1 0 1.251684 1.197780 1.222851 15 1 0 -0.952841 1.356788 1.273826 16 1 0 -0.986855 2.240024 -0.296933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5536474 3.9606033 2.4685349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0377564976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600361271 A.U. after 12 cycles Convg = 0.5475D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002211019 0.009275312 0.002077192 2 6 -0.003968209 -0.003272141 -0.002266247 3 6 0.004541119 0.007595413 0.003124513 4 6 -0.004750443 -0.008988349 0.001387534 5 6 0.004411535 0.002049329 0.000423430 6 6 -0.005314372 -0.007713035 0.000718851 7 1 0.000864337 0.001554119 0.000897016 8 1 0.001506405 0.000008190 -0.002426107 9 1 0.000460251 -0.000244871 -0.001788654 10 1 0.001821783 0.002183914 0.000117728 11 1 -0.000257301 -0.001379563 -0.000607217 12 1 0.000053472 -0.001616317 -0.000075824 13 1 0.000223452 0.001634083 0.000086472 14 1 -0.001459552 -0.001583369 -0.001099841 15 1 0.000381086 0.002003346 -0.000154568 16 1 -0.000724581 -0.001506064 -0.000414277 ------------------------------------------------------------------- Cartesian Forces: Max 0.009275312 RMS 0.003151220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007112082 RMS 0.001567609 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 Eigenvalues --- -0.20643 0.00353 0.01245 0.01612 0.01865 Eigenvalues --- 0.02108 0.02226 0.02530 0.02699 0.02886 Eigenvalues --- 0.02915 0.03028 0.04387 0.05422 0.05633 Eigenvalues --- 0.05726 0.06125 0.06550 0.06661 0.06838 Eigenvalues --- 0.07295 0.08543 0.09726 0.11695 0.14197 Eigenvalues --- 0.14699 0.15694 0.29645 0.34863 0.36106 Eigenvalues --- 0.38050 0.38200 0.38232 0.38470 0.38707 Eigenvalues --- 0.38753 0.38910 0.38930 0.40768 0.41415 Eigenvalues --- 0.45244 0.567711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R9 1 0.57542 -0.57111 -0.22836 0.22714 -0.22581 R12 D1 A7 D9 D2 1 0.22573 0.09809 -0.09756 0.09653 0.09651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06445 0.22714 0.00012 -0.20643 2 R2 0.00417 -0.00201 0.00000 0.00353 3 R3 0.00347 -0.00357 0.00128 0.01245 4 R4 -0.06475 -0.22836 -0.00227 0.01612 5 R5 0.00000 -0.00055 -0.00053 0.01865 6 R6 0.57946 0.57542 0.00048 0.02108 7 R7 -0.00417 0.00193 -0.00003 0.02226 8 R8 -0.00347 0.00359 -0.00072 0.02530 9 R9 -0.06380 -0.22581 0.00024 0.02699 10 R10 -0.00347 0.00351 -0.00052 0.02886 11 R11 -0.00417 0.00186 0.00019 0.02915 12 R12 0.06418 0.22573 -0.00062 0.03028 13 R13 0.00000 0.00000 -0.00059 0.04387 14 R14 0.00347 -0.00352 0.00018 0.05422 15 R15 0.00417 -0.00193 0.00019 0.05633 16 R16 -0.57931 -0.57111 0.00098 0.05726 17 A1 -0.05719 -0.03488 0.00005 0.06125 18 A2 -0.03400 -0.03522 0.00199 0.06550 19 A3 -0.01519 0.00415 0.00003 0.06661 20 A4 0.00339 0.00573 -0.00001 0.06838 21 A5 -0.01044 -0.00473 -0.00009 0.07295 22 A6 0.00718 -0.00024 0.00135 0.08543 23 A7 -0.10703 -0.09756 -0.00007 0.09726 24 A8 0.05646 0.03517 0.00000 0.11695 25 A9 0.03582 0.03658 -0.00013 0.14197 26 A10 -0.05566 0.00074 -0.00165 0.14699 27 A11 -0.01862 -0.01722 0.00146 0.15694 28 A12 0.01571 -0.00333 -0.00001 0.29645 29 A13 -0.10841 -0.08327 0.00364 0.34863 30 A14 -0.00044 -0.01950 0.00079 0.36106 31 A15 -0.03794 -0.00914 -0.00008 0.38050 32 A16 0.01952 0.03134 -0.00003 0.38200 33 A17 0.04074 0.03551 -0.00002 0.38232 34 A18 0.02729 -0.00132 -0.00010 0.38470 35 A19 -0.00334 -0.00339 -0.00046 0.38707 36 A20 0.01091 0.00810 0.00003 0.38753 37 A21 -0.00765 -0.00517 0.00000 0.38910 38 A22 -0.02136 -0.03336 0.00001 0.38930 39 A23 -0.04012 -0.03485 0.00246 0.40768 40 A24 -0.02772 0.00133 0.00008 0.41415 41 A25 0.10761 0.09601 0.00448 0.45244 42 A26 0.05548 -0.00093 0.01246 0.56771 43 A27 0.01820 0.01680 0.000001000.00000 44 A28 0.10767 0.08245 0.000001000.00000 45 A29 0.00113 0.02091 0.000001000.00000 46 A30 0.03802 0.00860 0.000001000.00000 47 D1 0.17155 0.09809 0.000001000.00000 48 D2 0.16940 0.09651 0.000001000.00000 49 D3 -0.01941 -0.01579 0.000001000.00000 50 D4 -0.02156 -0.01737 0.000001000.00000 51 D5 0.05545 0.04643 0.000001000.00000 52 D6 0.17152 0.09611 0.000001000.00000 53 D7 -0.01883 -0.01995 0.000001000.00000 54 D8 0.05296 0.04685 0.000001000.00000 55 D9 0.16903 0.09653 0.000001000.00000 56 D10 -0.02131 -0.01953 0.000001000.00000 57 D11 0.00242 0.00318 0.000001000.00000 58 D12 -0.00548 0.00764 0.000001000.00000 59 D13 0.01560 0.00000 0.000001000.00000 60 D14 -0.00465 0.00224 0.000001000.00000 61 D15 -0.01255 0.00670 0.000001000.00000 62 D16 0.00853 -0.00094 0.000001000.00000 63 D17 -0.00233 -0.00525 0.000001000.00000 64 D18 -0.01023 -0.00079 0.000001000.00000 65 D19 0.01085 -0.00843 0.000001000.00000 66 D20 -0.05496 -0.04438 0.000001000.00000 67 D21 -0.05286 -0.04203 0.000001000.00000 68 D22 0.00453 0.01773 0.000001000.00000 69 D23 0.00663 0.02008 0.000001000.00000 70 D24 -0.15728 -0.09604 0.000001000.00000 71 D25 -0.15518 -0.09369 0.000001000.00000 72 D26 0.00346 0.01815 0.000001000.00000 73 D27 -0.15761 -0.09496 0.000001000.00000 74 D28 0.00616 0.01923 0.000001000.00000 75 D29 -0.15490 -0.09388 0.000001000.00000 76 D30 0.05441 0.04875 0.000001000.00000 77 D31 0.05226 0.04716 0.000001000.00000 78 D32 -0.00217 0.00135 0.000001000.00000 79 D33 -0.00773 0.00801 0.000001000.00000 80 D34 0.01362 -0.00023 0.000001000.00000 81 D35 -0.00665 0.00220 0.000001000.00000 82 D36 -0.01222 0.00886 0.000001000.00000 83 D37 0.00913 0.00062 0.000001000.00000 84 D38 -0.00452 -0.00576 0.000001000.00000 85 D39 -0.01008 0.00090 0.000001000.00000 86 D40 0.01126 -0.00733 0.000001000.00000 87 D41 -0.05630 -0.04490 0.000001000.00000 88 D42 -0.05360 -0.04382 0.000001000.00000 RFO step: Lambda0=6.772354637D-08 Lambda=-1.00259571D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01442102 RMS(Int)= 0.00026958 Iteration 2 RMS(Cart)= 0.00027946 RMS(Int)= 0.00015815 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62732 -0.00284 0.00000 -0.01395 -0.01392 2.61340 R2 2.03107 0.00009 0.00000 -0.00089 -0.00089 2.03019 R3 2.03271 0.00004 0.00000 -0.00072 -0.00072 2.03199 R4 2.62286 0.00039 0.00000 0.00310 0.00308 2.62594 R5 2.04135 -0.00278 0.00000 0.00116 0.00116 2.04251 R6 3.84370 0.00711 0.00000 0.04214 0.04215 3.88585 R7 2.03188 0.00000 0.00000 -0.00172 -0.00172 2.03016 R8 2.03216 0.00011 0.00000 -0.00062 -0.00062 2.03154 R9 2.62629 -0.00281 0.00000 -0.01088 -0.01086 2.61543 R10 2.03235 0.00007 0.00000 -0.00031 -0.00031 2.03204 R11 2.03125 0.00004 0.00000 -0.00042 -0.00042 2.03083 R12 2.62225 0.00052 0.00000 0.00522 0.00518 2.62743 R13 2.03888 -0.00178 0.00000 0.00127 0.00127 2.04015 R14 2.03175 0.00021 0.00000 0.00020 0.00020 2.03194 R15 2.03195 -0.00002 0.00000 -0.00098 -0.00098 2.03097 R16 3.84329 0.00695 0.00000 0.04339 0.04338 3.88667 A1 2.08581 -0.00071 0.00000 0.01015 0.00999 2.09581 A2 2.05797 0.00032 0.00000 0.00966 0.00896 2.06693 A3 1.98326 0.00040 0.00000 0.00445 0.00428 1.98755 A4 2.08722 0.00300 0.00000 0.00532 0.00515 2.09237 A5 2.04724 -0.00085 0.00000 0.00725 0.00712 2.05436 A6 2.05235 -0.00163 0.00000 0.00087 0.00067 2.05302 A7 1.83841 -0.00019 0.00000 -0.00235 -0.00232 1.83610 A8 2.07541 -0.00037 0.00000 0.01393 0.01374 2.08915 A9 2.06603 0.00000 0.00000 0.00830 0.00776 2.07379 A10 1.75829 0.00154 0.00000 -0.00719 -0.00718 1.75111 A11 1.64358 -0.00156 0.00000 -0.04163 -0.04159 1.60199 A12 1.98039 0.00051 0.00000 0.00670 0.00608 1.98647 A13 1.82809 -0.00048 0.00000 -0.02505 -0.02507 1.80302 A14 1.66196 -0.00219 0.00000 0.00924 0.00928 1.67124 A15 1.74264 0.00241 0.00000 -0.00833 -0.00842 1.73422 A16 2.06058 0.00051 0.00000 0.00646 0.00647 2.06705 A17 2.07866 -0.00056 0.00000 0.00075 0.00039 2.07905 A18 1.98784 0.00020 0.00000 0.00789 0.00786 1.99569 A19 2.09470 0.00258 0.00000 0.00765 0.00765 2.10234 A20 2.04403 -0.00069 0.00000 0.00201 0.00200 2.04603 A21 2.04986 -0.00152 0.00000 -0.00494 -0.00499 2.04487 A22 2.06622 0.00034 0.00000 0.00509 0.00503 2.07125 A23 2.06916 -0.00031 0.00000 0.00264 0.00231 2.07147 A24 1.98506 0.00030 0.00000 0.00947 0.00942 1.99447 A25 1.83812 -0.00097 0.00000 -0.01733 -0.01724 1.82087 A26 1.74314 0.00249 0.00000 0.00893 0.00905 1.75219 A27 1.64977 -0.00147 0.00000 -0.03436 -0.03438 1.61538 A28 1.82848 0.00037 0.00000 -0.01037 -0.01046 1.81803 A29 1.65676 -0.00238 0.00000 0.00620 0.00628 1.66304 A30 1.75911 0.00141 0.00000 -0.02398 -0.02403 1.73508 D1 3.04678 0.00086 0.00000 0.01822 0.01816 3.06494 D2 0.37331 0.00013 0.00000 -0.01258 -0.01271 0.36060 D3 -0.70229 0.00102 0.00000 0.06214 0.06228 -0.64001 D4 2.90743 0.00029 0.00000 0.03134 0.03141 2.93883 D5 -1.05562 0.00030 0.00000 -0.02511 -0.02511 -1.08073 D6 -3.00783 -0.00130 0.00000 -0.02163 -0.02154 -3.02938 D7 0.75116 -0.00171 0.00000 -0.07347 -0.07362 0.67754 D8 1.61650 0.00125 0.00000 0.00746 0.00743 1.62394 D9 -0.33571 -0.00036 0.00000 0.01094 0.01101 -0.32471 D10 -2.85990 -0.00076 0.00000 -0.04090 -0.04107 -2.90098 D11 -0.05132 -0.00012 0.00000 0.00082 0.00097 -0.05035 D12 2.05761 -0.00049 0.00000 0.00444 0.00452 2.06213 D13 -2.21174 -0.00036 0.00000 0.01323 0.01322 -2.19852 D14 2.11662 0.00009 0.00000 0.01209 0.01204 2.12866 D15 -2.05764 -0.00028 0.00000 0.01571 0.01560 -2.04204 D16 -0.04380 -0.00014 0.00000 0.02450 0.02429 -0.01951 D17 -2.16205 0.00050 0.00000 0.00768 0.00775 -2.15430 D18 -0.05312 0.00012 0.00000 0.01131 0.01131 -0.04182 D19 1.96072 0.00026 0.00000 0.02009 0.02000 1.98072 D20 1.11952 -0.00175 0.00000 0.02476 0.02472 1.14424 D21 -1.55727 -0.00217 0.00000 0.01525 0.01518 -1.54209 D22 -0.70081 0.00098 0.00000 0.02647 0.02650 -0.67431 D23 2.90558 0.00055 0.00000 0.01695 0.01696 2.92254 D24 3.04662 0.00064 0.00000 -0.00256 -0.00256 3.04405 D25 0.36982 0.00022 0.00000 -0.01207 -0.01210 0.35772 D26 0.74961 -0.00169 0.00000 -0.03261 -0.03265 0.71696 D27 -3.01015 -0.00104 0.00000 -0.00011 -0.00006 -3.01021 D28 -2.85829 -0.00105 0.00000 -0.02125 -0.02131 -2.87960 D29 -0.33487 -0.00039 0.00000 0.01125 0.01128 -0.32359 D30 1.10845 -0.00122 0.00000 0.01413 0.01408 1.12253 D31 -1.56501 -0.00195 0.00000 -0.01667 -0.01680 -1.58181 D32 -0.05188 -0.00004 0.00000 0.00395 0.00364 -0.04824 D33 -2.16505 0.00036 0.00000 -0.00102 -0.00123 -2.16627 D34 2.10540 0.00039 0.00000 -0.00793 -0.00803 2.09736 D35 -2.22437 0.00002 0.00000 -0.00444 -0.00457 -2.22894 D36 1.94565 0.00042 0.00000 -0.00941 -0.00944 1.93621 D37 -0.06710 0.00045 0.00000 -0.01632 -0.01624 -0.08334 D38 2.05243 -0.00048 0.00000 -0.00266 -0.00257 2.04985 D39 -0.06074 -0.00008 0.00000 -0.00763 -0.00744 -0.06818 D40 -2.07348 -0.00005 0.00000 -0.01455 -0.01425 -2.08773 D41 -1.06699 0.00082 0.00000 -0.03570 -0.03572 -1.10270 D42 1.60830 0.00146 0.00000 -0.02434 -0.02438 1.58392 Item Value Threshold Converged? Maximum Force 0.007112 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.048983 0.001800 NO RMS Displacement 0.014501 0.001200 NO Predicted change in Energy=-5.165192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567116 1.782095 -0.799218 2 6 0 -0.724033 1.716631 0.295074 3 6 0 0.430580 0.945823 0.234395 4 6 0 -0.222662 -0.981372 -0.061549 5 6 0 -1.600917 -0.858588 -0.032039 6 6 0 -2.265711 -0.139809 -1.019234 7 1 0 -2.495154 2.319208 -0.732608 8 1 0 -1.150844 1.904160 1.270213 9 1 0 -2.083202 -0.935654 0.930772 10 1 0 -1.944035 -0.245898 -2.039749 11 1 0 -3.318780 0.041732 -0.904496 12 1 0 -1.130773 1.787282 -1.781975 13 1 0 1.028930 0.813087 1.116725 14 1 0 0.995906 0.930374 -0.679875 15 1 0 0.259310 -1.113588 -1.013658 16 1 0 0.277153 -1.463306 0.758720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382950 0.000000 3 C 2.399686 1.389588 0.000000 4 C 3.160453 2.767268 2.056305 0.000000 5 C 2.750076 2.740015 2.730177 1.384028 0.000000 6 C 2.056735 2.747825 3.165464 2.408202 1.390377 7 H 1.074328 2.134503 3.373603 4.063049 3.374737 8 H 2.114409 1.080847 2.119488 3.310802 3.087265 9 H 3.262725 3.047305 3.216209 2.109123 1.079603 10 H 2.407019 3.285014 3.497245 2.723476 2.126974 11 H 2.471492 3.313150 4.021461 3.367974 2.126691 12 H 1.075283 2.117679 2.685446 3.383782 3.206859 13 H 3.368867 2.136441 1.074313 2.484934 3.321182 14 H 2.703470 2.127654 1.075044 2.349895 3.219249 15 H 3.430276 3.269538 2.414154 1.075309 2.118736 16 H 4.044889 3.365908 2.470296 1.074670 2.125589 6 7 8 9 10 6 C 0.000000 7 H 2.486274 0.000000 8 H 3.265318 2.447596 0.000000 9 H 2.114049 3.678405 3.008165 0.000000 10 H 1.075258 2.931231 4.025884 3.052724 0.000000 11 H 1.074745 2.427921 3.591370 2.418707 1.805949 12 H 2.362951 1.801569 3.054491 3.959861 2.204918 13 H 4.040419 4.255303 2.442420 3.574639 4.463552 14 H 3.449434 3.757544 3.059352 3.944255 3.446175 15 H 2.706290 4.410232 4.038738 3.049563 2.580790 16 H 3.373265 4.921093 3.693322 2.424726 3.774544 11 12 13 14 15 11 H 0.000000 12 H 2.933307 0.000000 13 H 4.856223 3.743773 0.000000 14 H 4.410969 2.543949 1.800727 0.000000 15 H 3.761570 3.307218 2.973704 2.198127 0.000000 16 H 4.238179 4.359324 2.423902 2.883724 1.806639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089674 1.139735 0.207637 2 6 0 -1.377420 -0.062772 -0.411820 3 6 0 -0.957418 -1.255897 0.163512 4 6 0 1.095491 -1.143565 0.200038 5 6 0 1.359714 0.062002 -0.426322 6 6 0 0.962858 1.260578 0.155974 7 1 0 -1.350444 2.066751 -0.268622 8 1 0 -1.539837 -0.051410 -1.480335 9 1 0 1.466632 0.047550 -1.500521 10 1 0 1.081640 1.382613 1.217661 11 1 0 1.071313 2.168968 -0.408067 12 1 0 -1.113067 1.180623 1.281888 13 1 0 -1.090394 -2.179412 -0.369017 14 1 0 -1.004298 -1.360519 1.232426 15 1 0 1.187300 -1.195479 1.270162 16 1 0 1.329846 -2.060174 -0.309689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5453677 3.9413794 2.4622715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8329578592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600845275 A.U. after 14 cycles Convg = 0.5475D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133784 0.004384953 -0.002233015 2 6 0.004450259 -0.002059858 0.001413099 3 6 0.001161964 0.005237336 0.001019927 4 6 -0.003194951 -0.007376232 0.003203525 5 6 -0.002466489 0.002538265 -0.003554764 6 6 -0.004181411 -0.008101572 0.004887666 7 1 0.000516498 0.000860221 0.001213497 8 1 0.001825841 0.000425576 -0.003103606 9 1 0.000880702 -0.000451762 -0.002198860 10 1 0.001502998 0.002182815 0.000470103 11 1 -0.000605517 -0.002532561 -0.001155633 12 1 0.000799711 0.000704510 0.000441769 13 1 -0.000134080 0.002116226 0.000578558 14 1 -0.000675374 0.001582287 -0.000304577 15 1 0.000610648 0.002270505 0.000144975 16 1 -0.000357016 -0.001780708 -0.000822663 ------------------------------------------------------------------- Cartesian Forces: Max 0.008101572 RMS 0.002671955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007678107 RMS 0.001723673 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 Eigenvalues --- -0.20662 -0.00070 0.00486 0.01736 0.01909 Eigenvalues --- 0.02212 0.02233 0.02668 0.02864 0.02922 Eigenvalues --- 0.02996 0.03495 0.04552 0.05444 0.05661 Eigenvalues --- 0.05717 0.06153 0.06469 0.06713 0.06882 Eigenvalues --- 0.07576 0.08661 0.09672 0.11815 0.14477 Eigenvalues --- 0.14977 0.15629 0.29708 0.34326 0.36120 Eigenvalues --- 0.38050 0.38200 0.38233 0.38472 0.38713 Eigenvalues --- 0.38753 0.38910 0.38931 0.41025 0.41412 Eigenvalues --- 0.44444 0.528561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R9 1 0.57884 -0.56552 -0.22960 0.22690 -0.22579 R12 D1 D9 A7 D24 1 0.22553 0.10006 0.09972 -0.09945 -0.09679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06472 0.22690 0.00057 -0.20662 2 R2 0.00417 -0.00207 0.00341 -0.00070 3 R3 0.00347 -0.00367 -0.00159 0.00486 4 R4 -0.06570 -0.22960 -0.00142 0.01736 5 R5 0.00000 -0.00068 -0.00010 0.01909 6 R6 0.57903 0.57884 -0.00026 0.02212 7 R7 -0.00417 0.00183 0.00007 0.02233 8 R8 -0.00346 0.00350 -0.00008 0.02668 9 R9 -0.06312 -0.22579 -0.00026 0.02864 10 R10 -0.00346 0.00346 0.00047 0.02922 11 R11 -0.00417 0.00181 -0.00028 0.02996 12 R12 0.06426 0.22553 -0.00010 0.03495 13 R13 0.00000 -0.00016 -0.00058 0.04552 14 R14 0.00347 -0.00355 0.00043 0.05444 15 R15 0.00417 -0.00199 -0.00004 0.05661 16 R16 -0.57898 -0.56552 0.00059 0.05717 17 A1 -0.05589 -0.03383 -0.00010 0.06153 18 A2 -0.02924 -0.03102 0.00152 0.06469 19 A3 -0.01249 0.00575 0.00040 0.06713 20 A4 0.00241 0.00493 0.00011 0.06882 21 A5 -0.01022 -0.00390 -0.00104 0.07576 22 A6 0.00779 0.00076 0.00222 0.08661 23 A7 -0.10790 -0.09945 -0.00029 0.09672 24 A8 0.05509 0.03568 -0.00006 0.11815 25 A9 0.03088 0.03316 -0.00362 0.14477 26 A10 -0.05392 0.00243 0.00180 0.14977 27 A11 -0.01761 -0.01970 -0.00130 0.15629 28 A12 0.01203 -0.00478 -0.00007 0.29708 29 A13 -0.10757 -0.08465 0.00456 0.34326 30 A14 -0.00080 -0.01868 0.00120 0.36120 31 A15 -0.03822 -0.00954 0.00002 0.38050 32 A16 0.01902 0.03127 0.00000 0.38200 33 A17 0.03747 0.03332 0.00000 0.38233 34 A18 0.02670 -0.00142 -0.00005 0.38472 35 A19 -0.00231 -0.00125 0.00071 0.38713 36 A20 0.01100 0.00816 -0.00002 0.38753 37 A21 -0.00865 -0.00637 -0.00015 0.38910 38 A22 -0.02107 -0.03284 0.00003 0.38931 39 A23 -0.03685 -0.03274 -0.00449 0.41025 40 A24 -0.02676 0.00312 0.00166 0.41412 41 A25 0.10709 0.09644 0.00579 0.44444 42 A26 0.05470 -0.00132 -0.01174 0.52856 43 A27 0.01752 0.01255 0.000001000.00000 44 A28 0.10829 0.08191 0.000001000.00000 45 A29 0.00103 0.02214 0.000001000.00000 46 A30 0.03754 0.00613 0.000001000.00000 47 D1 0.17210 0.10006 0.000001000.00000 48 D2 0.17024 0.09551 0.000001000.00000 49 D3 -0.02069 -0.01254 0.000001000.00000 50 D4 -0.02255 -0.01710 0.000001000.00000 51 D5 0.05528 0.04613 0.000001000.00000 52 D6 0.17264 0.09631 0.000001000.00000 53 D7 -0.02013 -0.02576 0.000001000.00000 54 D8 0.05273 0.04954 0.000001000.00000 55 D9 0.17008 0.09972 0.000001000.00000 56 D10 -0.02269 -0.02235 0.000001000.00000 57 D11 0.00297 0.00405 0.000001000.00000 58 D12 -0.00509 0.00891 0.000001000.00000 59 D13 0.01493 0.00128 0.000001000.00000 60 D14 -0.00468 0.00404 0.000001000.00000 61 D15 -0.01275 0.00890 0.000001000.00000 62 D16 0.00727 0.00127 0.000001000.00000 63 D17 -0.00250 -0.00480 0.000001000.00000 64 D18 -0.01057 0.00006 0.000001000.00000 65 D19 0.00945 -0.00757 0.000001000.00000 66 D20 -0.05571 -0.04310 0.000001000.00000 67 D21 -0.05369 -0.04281 0.000001000.00000 68 D22 0.00452 0.01972 0.000001000.00000 69 D23 0.00654 0.02002 0.000001000.00000 70 D24 -0.15811 -0.09679 0.000001000.00000 71 D25 -0.15608 -0.09650 0.000001000.00000 72 D26 0.00357 0.01645 0.000001000.00000 73 D27 -0.15888 -0.09588 0.000001000.00000 74 D28 0.00649 0.01981 0.000001000.00000 75 D29 -0.15596 -0.09252 0.000001000.00000 76 D30 0.05392 0.04908 0.000001000.00000 77 D31 0.05206 0.04452 0.000001000.00000 78 D32 -0.00089 0.00267 0.000001000.00000 79 D33 -0.00722 0.00836 0.000001000.00000 80 D34 0.01326 -0.00104 0.000001000.00000 81 D35 -0.00612 0.00193 0.000001000.00000 82 D36 -0.01245 0.00762 0.000001000.00000 83 D37 0.00803 -0.00177 0.000001000.00000 84 D38 -0.00455 -0.00659 0.000001000.00000 85 D39 -0.01087 -0.00090 0.000001000.00000 86 D40 0.00960 -0.01029 0.000001000.00000 87 D41 -0.05731 -0.04865 0.000001000.00000 88 D42 -0.05439 -0.04529 0.000001000.00000 RFO step: Lambda0=1.588729834D-06 Lambda=-4.30902045D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.02792886 RMS(Int)= 0.00070531 Iteration 2 RMS(Cart)= 0.00062880 RMS(Int)= 0.00026387 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00026387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61340 0.00149 0.00000 0.01196 0.01165 2.62505 R2 2.03019 0.00006 0.00000 -0.00121 -0.00121 2.02897 R3 2.03199 -0.00008 0.00000 -0.00093 -0.00093 2.03107 R4 2.62594 -0.00387 0.00000 -0.00972 -0.00988 2.61606 R5 2.04251 -0.00345 0.00000 -0.00496 -0.00496 2.03755 R6 3.88585 0.00768 0.00000 0.07342 0.07337 3.95922 R7 2.03016 0.00014 0.00000 -0.00122 -0.00122 2.02894 R8 2.03154 -0.00012 0.00000 -0.00021 -0.00021 2.03133 R9 2.61543 0.00062 0.00000 -0.00070 -0.00057 2.61486 R10 2.03204 -0.00013 0.00000 -0.00284 -0.00284 2.02920 R11 2.03083 0.00000 0.00000 -0.00068 -0.00068 2.03015 R12 2.62743 -0.00383 0.00000 -0.02431 -0.02397 2.60346 R13 2.04015 -0.00232 0.00000 0.00090 0.00090 2.04106 R14 2.03194 -0.00021 0.00000 -0.00220 -0.00220 2.02975 R15 2.03097 0.00004 0.00000 -0.00069 -0.00069 2.03029 R16 3.88667 0.00719 0.00000 0.07693 0.07698 3.96365 A1 2.09581 -0.00046 0.00000 0.01445 0.01453 2.11033 A2 2.06693 -0.00086 0.00000 -0.01711 -0.01693 2.05001 A3 1.98755 0.00054 0.00000 0.00780 0.00762 1.99517 A4 2.09237 0.00216 0.00000 -0.02086 -0.02083 2.07154 A5 2.05436 -0.00110 0.00000 0.01570 0.01538 2.06974 A6 2.05302 -0.00090 0.00000 0.01807 0.01792 2.07094 A7 1.83610 -0.00111 0.00000 -0.00865 -0.00883 1.82726 A8 2.08915 -0.00102 0.00000 0.02781 0.02765 2.11680 A9 2.07379 -0.00044 0.00000 -0.02969 -0.02948 2.04431 A10 1.75111 0.00254 0.00000 -0.00699 -0.00667 1.74444 A11 1.60199 0.00043 0.00000 0.00559 0.00523 1.60722 A12 1.98647 0.00057 0.00000 0.00638 0.00643 1.99290 A13 1.80302 0.00144 0.00000 -0.01434 -0.01402 1.78900 A14 1.67124 -0.00297 0.00000 -0.02340 -0.02311 1.64814 A15 1.73422 0.00165 0.00000 -0.01159 -0.01208 1.72214 A16 2.06705 -0.00004 0.00000 0.02992 0.02929 2.09634 A17 2.07905 -0.00021 0.00000 -0.01416 -0.01445 2.06461 A18 1.99569 0.00011 0.00000 0.01209 0.01167 2.00736 A19 2.10234 0.00183 0.00000 0.02505 0.02450 2.12685 A20 2.04603 -0.00096 0.00000 -0.00314 -0.00353 2.04250 A21 2.04487 -0.00069 0.00000 -0.00126 -0.00160 2.04328 A22 2.07125 0.00070 0.00000 0.02372 0.02291 2.09416 A23 2.07147 -0.00081 0.00000 -0.00041 -0.00121 2.07026 A24 1.99447 0.00005 0.00000 0.00931 0.00897 2.00344 A25 1.82087 0.00033 0.00000 0.01757 0.01717 1.83805 A26 1.75219 0.00082 0.00000 -0.01901 -0.01901 1.73318 A27 1.61538 0.00033 0.00000 -0.01045 -0.01018 1.60520 A28 1.81803 0.00007 0.00000 -0.04242 -0.04183 1.77619 A29 1.66304 -0.00321 0.00000 -0.00961 -0.00934 1.65369 A30 1.73508 0.00325 0.00000 -0.00402 -0.00447 1.73062 D1 3.06494 0.00070 0.00000 0.00753 0.00748 3.07242 D2 0.36060 0.00056 0.00000 -0.02914 -0.02908 0.33152 D3 -0.64001 -0.00063 0.00000 0.01975 0.01981 -0.62020 D4 2.93883 -0.00077 0.00000 -0.01692 -0.01676 2.92208 D5 -1.08073 0.00124 0.00000 -0.01775 -0.01749 -1.09823 D6 -3.02938 -0.00063 0.00000 -0.01711 -0.01687 -3.04625 D7 0.67754 0.00090 0.00000 -0.02763 -0.02737 0.65017 D8 1.62394 0.00133 0.00000 0.01832 0.01846 1.64240 D9 -0.32471 -0.00054 0.00000 0.01896 0.01908 -0.30562 D10 -2.90098 0.00099 0.00000 0.00844 0.00859 -2.89239 D11 -0.05035 0.00072 0.00000 0.03562 0.03597 -0.01438 D12 2.06213 0.00006 0.00000 0.05573 0.05595 2.11808 D13 -2.19852 -0.00020 0.00000 0.06054 0.06072 -2.13780 D14 2.12866 0.00029 0.00000 0.05987 0.06009 2.18875 D15 -2.04204 -0.00038 0.00000 0.07998 0.08006 -1.96198 D16 -0.01951 -0.00064 0.00000 0.08479 0.08484 0.06533 D17 -2.15430 0.00127 0.00000 0.06677 0.06698 -2.08732 D18 -0.04182 0.00060 0.00000 0.08689 0.08695 0.04514 D19 1.98072 0.00034 0.00000 0.09170 0.09173 2.07244 D20 1.14424 -0.00175 0.00000 0.03181 0.03184 1.17608 D21 -1.54209 -0.00198 0.00000 -0.01677 -0.01692 -1.55902 D22 -0.67431 0.00094 0.00000 0.05735 0.05770 -0.61661 D23 2.92254 0.00071 0.00000 0.00877 0.00893 2.93148 D24 3.04405 0.00115 0.00000 0.00176 0.00200 3.04605 D25 0.35772 0.00092 0.00000 -0.04682 -0.04676 0.31096 D26 0.71696 -0.00092 0.00000 -0.06652 -0.06689 0.65007 D27 -3.01021 -0.00102 0.00000 -0.00425 -0.00443 -3.01464 D28 -2.87960 -0.00076 0.00000 -0.01844 -0.01859 -2.89819 D29 -0.32359 -0.00086 0.00000 0.04382 0.04387 -0.27971 D30 1.12253 -0.00035 0.00000 0.01157 0.01155 1.13408 D31 -1.58181 -0.00048 0.00000 -0.02510 -0.02501 -1.60682 D32 -0.04824 0.00033 0.00000 0.00501 0.00484 -0.04340 D33 -2.16627 0.00070 0.00000 -0.00574 -0.00604 -2.17231 D34 2.09736 0.00079 0.00000 -0.01240 -0.01238 2.08499 D35 -2.22894 0.00034 0.00000 -0.00971 -0.00964 -2.23858 D36 1.93621 0.00071 0.00000 -0.02045 -0.02053 1.91569 D37 -0.08334 0.00080 0.00000 -0.02712 -0.02686 -0.11020 D38 2.04985 -0.00040 0.00000 -0.01283 -0.01294 2.03692 D39 -0.06818 -0.00003 0.00000 -0.02357 -0.02382 -0.09200 D40 -2.08773 0.00006 0.00000 -0.03024 -0.03016 -2.11788 D41 -1.10270 0.00264 0.00000 -0.03773 -0.03765 -1.14036 D42 1.58392 0.00280 0.00000 0.01035 0.01065 1.59457 Item Value Threshold Converged? Maximum Force 0.007678 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.086282 0.001800 NO RMS Displacement 0.027973 0.001200 NO Predicted change in Energy=-1.311826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559625 1.783070 -0.781047 2 6 0 -0.717120 1.720859 0.321657 3 6 0 0.438465 0.963716 0.233256 4 6 0 -0.233244 -0.998698 -0.062223 5 6 0 -1.608869 -0.850077 -0.046030 6 6 0 -2.278595 -0.170278 -1.039698 7 1 0 -2.495323 2.307295 -0.731428 8 1 0 -1.128380 1.924660 1.297309 9 1 0 -2.099688 -0.928079 0.912921 10 1 0 -1.951641 -0.251069 -2.059626 11 1 0 -3.329447 0.016669 -0.916989 12 1 0 -1.103128 1.783588 -1.754079 13 1 0 1.074589 0.815712 1.085431 14 1 0 0.957525 0.969566 -0.708034 15 1 0 0.284129 -1.123947 -0.994798 16 1 0 0.239007 -1.460809 0.784876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389116 0.000000 3 C 2.385900 1.384362 0.000000 4 C 3.164527 2.788815 2.095130 0.000000 5 C 2.734252 2.745928 2.749440 1.383725 0.000000 6 C 2.097471 2.804976 3.207611 2.413545 1.377691 7 H 1.073687 2.148232 3.367927 4.061333 3.350308 8 H 2.127342 1.078224 2.123824 3.345985 3.120031 9 H 3.242148 3.045975 3.237755 2.107014 1.080082 10 H 2.434371 3.329122 3.527835 2.738880 2.128585 11 H 2.504181 3.356004 4.051806 3.368690 2.114287 12 H 1.074794 2.112255 2.645412 3.370489 3.179527 13 H 3.370253 2.147757 1.073667 2.513886 3.354997 14 H 2.646350 2.104552 1.074935 2.389366 3.214922 15 H 3.449038 3.290664 2.426988 1.073806 2.135089 16 H 4.026157 3.354364 2.494472 1.074311 2.116138 6 7 8 9 10 6 C 0.000000 7 H 2.506067 0.000000 8 H 3.342657 2.476028 0.000000 9 H 2.102139 3.650761 3.037978 0.000000 10 H 1.074095 2.933415 4.084185 3.052261 0.000000 11 H 1.074382 2.444824 3.658995 2.398630 1.809877 12 H 2.389489 1.805074 3.054752 3.931814 2.225570 13 H 4.090500 4.274350 2.475425 3.625825 4.493048 14 H 3.446987 3.703002 3.047065 3.946531 3.432200 15 H 2.734785 4.423589 4.067301 3.059467 2.625727 16 H 3.366431 4.896360 3.686968 2.402018 3.788615 11 12 13 14 15 11 H 0.000000 12 H 2.962975 0.000000 13 H 4.903437 3.707028 0.000000 14 H 4.396568 2.450130 1.803855 0.000000 15 H 3.790117 3.309796 2.952026 2.217768 0.000000 16 H 4.220563 4.332866 2.443579 2.941390 1.811837 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 0.891319 -1.293189 0.204103 2 6 0 1.384962 -0.154984 -0.420756 3 6 0 1.173364 1.075821 0.176574 4 6 0 -0.908653 1.309522 0.189198 5 6 0 -1.344027 0.149487 -0.426807 6 6 0 -1.195562 -1.086764 0.162834 7 1 0 0.979458 -2.258313 -0.258037 8 1 0 1.572552 -0.189276 -1.481981 9 1 0 -1.443747 0.172451 -1.502030 10 1 0 -1.316463 -1.193012 1.224801 11 1 0 -1.442724 -1.962415 -0.408517 12 1 0 0.905158 -1.314116 1.278604 13 1 0 1.459540 1.988663 -0.310852 14 1 0 1.223662 1.115051 1.249614 15 1 0 -0.974376 1.410145 1.256256 16 1 0 -0.971475 2.231460 -0.358731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5563220 3.8616322 2.4368467 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1617571159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601129416 A.U. after 14 cycles Convg = 0.4739D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002345246 0.005154133 0.002441252 2 6 -0.003267961 -0.000845512 -0.004603887 3 6 0.002640518 0.002180587 -0.001373399 4 6 -0.002957030 -0.001773289 0.007235574 5 6 0.002958053 -0.006150783 -0.000349159 6 6 -0.005021844 0.001586128 0.002425574 7 1 0.000901442 0.001710503 0.001679131 8 1 0.000436803 -0.000526874 -0.001895631 9 1 0.001534632 0.000067392 -0.002341778 10 1 0.001728790 0.001279022 0.000355399 11 1 -0.000661532 -0.002175387 -0.001969655 12 1 -0.000598726 0.000055975 -0.000531790 13 1 -0.000898068 0.002640082 0.001238652 14 1 0.000839413 -0.001471506 0.000161079 15 1 -0.000878029 0.000721110 -0.000769230 16 1 0.000898292 -0.002451581 -0.001702132 ------------------------------------------------------------------- Cartesian Forces: Max 0.007235574 RMS 0.002438856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004462698 RMS 0.001635259 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 Eigenvalues --- -0.20680 0.00293 0.00883 0.01596 0.01925 Eigenvalues --- 0.02191 0.02240 0.02685 0.02877 0.02950 Eigenvalues --- 0.03013 0.03700 0.04573 0.05453 0.05687 Eigenvalues --- 0.05741 0.06169 0.06494 0.06751 0.06920 Eigenvalues --- 0.07489 0.08541 0.09840 0.12018 0.14696 Eigenvalues --- 0.15201 0.15822 0.29760 0.34322 0.36136 Eigenvalues --- 0.38050 0.38200 0.38235 0.38474 0.38721 Eigenvalues --- 0.38754 0.38910 0.38932 0.41227 0.41610 Eigenvalues --- 0.44397 0.527321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.57522 -0.56688 -0.22834 -0.22703 0.22675 R12 D1 D9 A7 D2 1 0.22650 0.10139 0.09943 -0.09915 0.09818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06504 0.22675 -0.00019 -0.20680 2 R2 0.00416 -0.00204 0.00056 0.00293 3 R3 0.00346 -0.00364 -0.00066 0.00883 4 R4 -0.06476 -0.22834 0.00121 0.01596 5 R5 0.00000 -0.00052 -0.00022 0.01925 6 R6 0.57799 0.57522 0.00000 0.02191 7 R7 -0.00418 0.00186 0.00019 0.02240 8 R8 -0.00347 0.00352 -0.00045 0.02685 9 R9 -0.06454 -0.22703 -0.00013 0.02877 10 R10 -0.00347 0.00353 0.00094 0.02950 11 R11 -0.00418 0.00183 -0.00015 0.03013 12 R12 0.06416 0.22650 -0.00303 0.03700 13 R13 0.00000 -0.00009 -0.00024 0.04573 14 R14 0.00346 -0.00350 -0.00062 0.05453 15 R15 0.00417 -0.00197 0.00023 0.05687 16 R16 -0.57869 -0.56688 0.00037 0.05741 17 A1 -0.05519 -0.03325 -0.00020 0.06169 18 A2 -0.02917 -0.03102 0.00033 0.06494 19 A3 -0.01155 0.00592 -0.00056 0.06751 20 A4 0.00266 0.00542 0.00055 0.06920 21 A5 -0.01114 -0.00521 -0.00045 0.07489 22 A6 0.00849 0.00091 0.00111 0.08541 23 A7 -0.10645 -0.09915 0.00246 0.09840 24 A8 0.05435 0.03417 -0.00001 0.12018 25 A9 0.02999 0.03334 -0.00051 0.14696 26 A10 -0.05194 0.00453 0.00272 0.15201 27 A11 -0.02062 -0.02170 0.00279 0.15822 28 A12 0.01197 -0.00500 -0.00006 0.29760 29 A13 -0.10867 -0.08611 0.00488 0.34322 30 A14 0.00085 -0.01627 -0.00111 0.36136 31 A15 -0.03860 -0.00872 0.00002 0.38050 32 A16 0.01618 0.02782 -0.00002 0.38200 33 A17 0.03438 0.03229 -0.00035 0.38235 34 A18 0.02448 -0.00370 -0.00024 0.38474 35 A19 -0.00283 -0.00252 -0.00075 0.38721 36 A20 0.01169 0.00876 0.00041 0.38754 37 A21 -0.00907 -0.00665 -0.00024 0.38910 38 A22 -0.01715 -0.02998 -0.00008 0.38932 39 A23 -0.03315 -0.03088 0.00322 0.41227 40 A24 -0.02468 0.00476 -0.00449 0.41610 41 A25 0.10812 0.09687 0.00785 0.44397 42 A26 0.05206 -0.00349 -0.00896 0.52732 43 A27 0.01927 0.01567 0.000001000.00000 44 A28 0.10803 0.08349 0.000001000.00000 45 A29 -0.00050 0.02049 0.000001000.00000 46 A30 0.03839 0.00616 0.000001000.00000 47 D1 0.17301 0.10139 0.000001000.00000 48 D2 0.17103 0.09818 0.000001000.00000 49 D3 -0.01995 -0.01219 0.000001000.00000 50 D4 -0.02194 -0.01540 0.000001000.00000 51 D5 0.05533 0.04620 0.000001000.00000 52 D6 0.17411 0.09763 0.000001000.00000 53 D7 -0.01867 -0.02372 0.000001000.00000 54 D8 0.05277 0.04800 0.000001000.00000 55 D9 0.17156 0.09943 0.000001000.00000 56 D10 -0.02122 -0.02193 0.000001000.00000 57 D11 0.00288 0.00375 0.000001000.00000 58 D12 -0.00498 0.00801 0.000001000.00000 59 D13 0.01405 -0.00057 0.000001000.00000 60 D14 -0.00385 0.00319 0.000001000.00000 61 D15 -0.01171 0.00745 0.000001000.00000 62 D16 0.00732 -0.00113 0.000001000.00000 63 D17 -0.00229 -0.00594 0.000001000.00000 64 D18 -0.01015 -0.00168 0.000001000.00000 65 D19 0.00888 -0.01026 0.000001000.00000 66 D20 -0.05784 -0.04551 0.000001000.00000 67 D21 -0.05533 -0.04298 0.000001000.00000 68 D22 0.00538 0.01971 0.000001000.00000 69 D23 0.00788 0.02224 0.000001000.00000 70 D24 -0.15926 -0.09755 0.000001000.00000 71 D25 -0.15676 -0.09502 0.000001000.00000 72 D26 0.00563 0.01969 0.000001000.00000 73 D27 -0.15891 -0.09656 0.000001000.00000 74 D28 0.00769 0.02054 0.000001000.00000 75 D29 -0.15686 -0.09570 0.000001000.00000 76 D30 0.05463 0.05091 0.000001000.00000 77 D31 0.05264 0.04769 0.000001000.00000 78 D32 0.00017 0.00370 0.000001000.00000 79 D33 -0.00637 0.00995 0.000001000.00000 80 D34 0.01252 -0.00051 0.000001000.00000 81 D35 -0.00540 0.00356 0.000001000.00000 82 D36 -0.01193 0.00981 0.000001000.00000 83 D37 0.00696 -0.00065 0.000001000.00000 84 D38 -0.00337 -0.00515 0.000001000.00000 85 D39 -0.00991 0.00109 0.000001000.00000 86 D40 0.00898 -0.00937 0.000001000.00000 87 D41 -0.05679 -0.04797 0.000001000.00000 88 D42 -0.05474 -0.04712 0.000001000.00000 RFO step: Lambda0=1.701930975D-07 Lambda=-1.12543393D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02374734 RMS(Int)= 0.00034105 Iteration 2 RMS(Cart)= 0.00035801 RMS(Int)= 0.00013766 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62505 -0.00425 0.00000 -0.01775 -0.01770 2.60734 R2 2.02897 0.00013 0.00000 0.00007 0.00007 2.02904 R3 2.03107 0.00023 0.00000 -0.00055 -0.00055 2.03052 R4 2.61606 0.00151 0.00000 0.00108 0.00124 2.61731 R5 2.03755 -0.00198 0.00000 0.00121 0.00121 2.03875 R6 3.95922 0.00425 0.00000 0.01330 0.01331 3.97253 R7 2.02894 0.00009 0.00000 -0.00064 -0.00064 2.02830 R8 2.03133 0.00026 0.00000 0.00036 0.00036 2.03169 R9 2.61486 -0.00175 0.00000 -0.00241 -0.00257 2.61229 R10 2.02920 0.00016 0.00000 -0.00015 -0.00015 2.02905 R11 2.03015 0.00011 0.00000 0.00075 0.00075 2.03090 R12 2.60346 0.00387 0.00000 0.01674 0.01669 2.62015 R13 2.04106 -0.00278 0.00000 -0.00313 -0.00313 2.03793 R14 2.02975 0.00009 0.00000 0.00048 0.00048 2.03022 R15 2.03029 0.00004 0.00000 -0.00029 -0.00029 2.03000 R16 3.96365 0.00446 0.00000 0.01272 0.01271 3.97635 A1 2.11033 -0.00101 0.00000 -0.00212 -0.00205 2.10828 A2 2.05001 0.00047 0.00000 0.01459 0.01414 2.06415 A3 1.99517 0.00017 0.00000 0.00051 0.00055 1.99571 A4 2.07154 0.00412 0.00000 0.02291 0.02259 2.09414 A5 2.06974 -0.00177 0.00000 0.00085 0.00032 2.07006 A6 2.07094 -0.00203 0.00000 -0.00488 -0.00540 2.06554 A7 1.82726 0.00028 0.00000 -0.00186 -0.00160 1.82567 A8 2.11680 -0.00126 0.00000 -0.00081 -0.00092 2.11588 A9 2.04431 0.00051 0.00000 0.00707 0.00700 2.05131 A10 1.74444 0.00129 0.00000 0.00580 0.00577 1.75021 A11 1.60722 -0.00064 0.00000 -0.02056 -0.02068 1.58654 A12 1.99290 0.00028 0.00000 0.00208 0.00209 1.99499 A13 1.78900 -0.00042 0.00000 0.00162 0.00144 1.79043 A14 1.64814 -0.00212 0.00000 0.00586 0.00594 1.65408 A15 1.72214 0.00355 0.00000 0.01460 0.01468 1.73681 A16 2.09634 -0.00004 0.00000 -0.00294 -0.00301 2.09333 A17 2.06461 -0.00016 0.00000 -0.00665 -0.00666 2.05795 A18 2.00736 -0.00028 0.00000 -0.00121 -0.00136 2.00600 A19 2.12685 0.00292 0.00000 0.00368 0.00350 2.13035 A20 2.04250 -0.00147 0.00000 0.00185 0.00190 2.04439 A21 2.04328 -0.00165 0.00000 -0.00248 -0.00241 2.04087 A22 2.09416 -0.00014 0.00000 -0.01177 -0.01176 2.08239 A23 2.07026 -0.00027 0.00000 -0.00268 -0.00294 2.06732 A24 2.00344 0.00000 0.00000 0.00190 0.00181 2.00525 A25 1.83805 -0.00145 0.00000 -0.02010 -0.02005 1.81799 A26 1.73318 0.00287 0.00000 0.01775 0.01768 1.75086 A27 1.60520 -0.00063 0.00000 -0.02222 -0.02199 1.58321 A28 1.77619 0.00133 0.00000 0.02065 0.02051 1.79670 A29 1.65369 -0.00256 0.00000 -0.00334 -0.00323 1.65046 A30 1.73062 0.00199 0.00000 0.00705 0.00714 1.73776 D1 3.07242 0.00068 0.00000 0.00046 0.00060 3.07302 D2 0.33152 0.00029 0.00000 -0.04915 -0.04920 0.28232 D3 -0.62020 0.00003 0.00000 0.02648 0.02673 -0.59348 D4 2.92208 -0.00036 0.00000 -0.02314 -0.02307 2.89901 D5 -1.09823 -0.00046 0.00000 -0.02592 -0.02581 -1.12404 D6 -3.04625 -0.00166 0.00000 -0.03152 -0.03151 -3.07776 D7 0.65017 -0.00087 0.00000 -0.04869 -0.04864 0.60153 D8 1.64240 -0.00001 0.00000 0.02506 0.02515 1.66755 D9 -0.30562 -0.00121 0.00000 0.01946 0.01945 -0.28617 D10 -2.89239 -0.00042 0.00000 0.00228 0.00232 -2.89006 D11 -0.01438 0.00003 0.00000 0.01966 0.01975 0.00538 D12 2.11808 -0.00076 0.00000 0.01877 0.01879 2.13687 D13 -2.13780 -0.00092 0.00000 0.02110 0.02117 -2.11664 D14 2.18875 -0.00067 0.00000 0.02063 0.02070 2.20945 D15 -1.96198 -0.00146 0.00000 0.01974 0.01973 -1.94225 D16 0.06533 -0.00162 0.00000 0.02207 0.02211 0.08744 D17 -2.08732 -0.00035 0.00000 0.01914 0.01916 -2.06816 D18 0.04514 -0.00115 0.00000 0.01825 0.01819 0.06333 D19 2.07244 -0.00131 0.00000 0.02058 0.02057 2.09301 D20 1.17608 -0.00401 0.00000 -0.04015 -0.04015 1.13593 D21 -1.55902 -0.00301 0.00000 -0.04794 -0.04791 -1.60693 D22 -0.61661 -0.00115 0.00000 -0.04723 -0.04718 -0.66379 D23 2.93148 -0.00016 0.00000 -0.05502 -0.05494 2.87654 D24 3.04605 -0.00006 0.00000 -0.02420 -0.02427 3.02178 D25 0.31096 0.00093 0.00000 -0.03200 -0.03203 0.27893 D26 0.65007 -0.00007 0.00000 0.01411 0.01409 0.66415 D27 -3.01464 -0.00093 0.00000 -0.01160 -0.01147 -3.02611 D28 -2.89819 -0.00103 0.00000 0.02287 0.02277 -2.87542 D29 -0.27971 -0.00188 0.00000 -0.00285 -0.00279 -0.28250 D30 1.13408 -0.00138 0.00000 -0.00609 -0.00596 1.12812 D31 -1.60682 -0.00177 0.00000 -0.05570 -0.05576 -1.66258 D32 -0.04340 -0.00011 0.00000 0.02057 0.02045 -0.02294 D33 -2.17231 0.00049 0.00000 0.02917 0.02905 -2.14326 D34 2.08499 0.00071 0.00000 0.02675 0.02669 2.11167 D35 -2.23858 0.00028 0.00000 0.02286 0.02287 -2.21572 D36 1.91569 0.00088 0.00000 0.03146 0.03146 1.94715 D37 -0.11020 0.00110 0.00000 0.02904 0.02910 -0.08110 D38 2.03692 -0.00011 0.00000 0.02469 0.02486 2.06178 D39 -0.09200 0.00049 0.00000 0.03329 0.03346 -0.05854 D40 -2.11788 0.00072 0.00000 0.03087 0.03109 -2.08679 D41 -1.14036 0.00221 0.00000 0.00900 0.00915 -1.13121 D42 1.59457 0.00125 0.00000 0.01775 0.01783 1.61240 Item Value Threshold Converged? Maximum Force 0.004463 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.082185 0.001800 NO RMS Displacement 0.023794 0.001200 NO Predicted change in Energy=-5.850429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569260 1.806639 -0.773970 2 6 0 -0.721260 1.718324 0.310834 3 6 0 0.438651 0.966511 0.223313 4 6 0 -0.228970 -1.008429 -0.046918 5 6 0 -1.603752 -0.863868 -0.049909 6 6 0 -2.267612 -0.159972 -1.043017 7 1 0 -2.501925 2.333627 -0.701178 8 1 0 -1.110307 1.947729 1.290608 9 1 0 -2.111707 -0.971570 0.895281 10 1 0 -1.925305 -0.234057 -2.058676 11 1 0 -3.322775 0.008607 -0.932645 12 1 0 -1.138423 1.802582 -1.758308 13 1 0 1.082916 0.836485 1.071871 14 1 0 0.945276 0.942976 -0.724668 15 1 0 0.296500 -1.154583 -0.971801 16 1 0 0.226606 -1.468824 0.810682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379747 0.000000 3 C 2.394180 1.385019 0.000000 4 C 3.201498 2.793836 2.102173 0.000000 5 C 2.767139 2.752570 2.756147 1.382365 0.000000 6 C 2.104195 2.784261 3.193182 2.422427 1.386522 7 H 1.073722 2.138582 3.372044 4.094352 3.384500 8 H 2.119676 1.078862 2.121599 3.362232 3.153657 9 H 3.286197 3.083902 3.272923 2.105659 1.078426 10 H 2.437555 3.297891 3.498160 2.743060 2.129601 11 H 2.516527 3.352201 4.049956 3.374982 2.120254 12 H 1.074504 2.112456 2.667021 3.414344 3.200799 13 H 3.373776 2.147526 1.073329 2.525162 3.371613 14 H 2.659180 2.109685 1.075123 2.376169 3.196486 15 H 3.505572 3.306748 2.438758 1.073726 2.131984 16 H 4.057698 3.362471 2.514125 1.074705 2.111114 6 7 8 9 10 6 C 0.000000 7 H 2.527803 0.000000 8 H 3.350755 2.460230 0.000000 9 H 2.107130 3.691243 3.111493 0.000000 10 H 1.074348 2.961129 4.079474 3.050333 0.000000 11 H 1.074230 2.476507 3.687555 2.401821 1.811009 12 H 2.374516 1.805179 3.052499 3.960396 2.203929 13 H 4.085549 4.270389 2.468388 3.675032 4.471664 14 H 3.411815 3.717211 3.048982 3.954094 3.377161 15 H 2.751180 4.480182 4.089247 3.052696 2.639145 16 H 3.372005 4.918256 3.700068 2.392097 3.793229 11 12 13 14 15 11 H 0.000000 12 H 2.944734 0.000000 13 H 4.910558 3.725265 0.000000 14 H 4.374077 2.479745 1.804948 0.000000 15 H 3.801802 3.379708 2.959628 2.209465 0.000000 16 H 4.221386 4.377798 2.473042 2.947976 1.811319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094592 1.157703 0.189943 2 6 0 -1.385564 -0.047018 -0.416426 3 6 0 -0.999582 -1.234580 0.182734 4 6 0 1.101646 -1.171677 0.178931 5 6 0 1.365415 0.046509 -0.418884 6 6 0 1.007545 1.248911 0.171540 7 1 0 -1.331635 2.087279 -0.292321 8 1 0 -1.605280 -0.053903 -1.472656 9 1 0 1.504446 0.049746 -1.488306 10 1 0 1.097657 1.359359 1.236390 11 1 0 1.142025 2.154764 -0.389991 12 1 0 -1.100446 1.201542 1.263537 13 1 0 -1.163777 -2.179806 -0.298538 14 1 0 -1.013311 -1.276662 1.256945 15 1 0 1.196111 -1.277940 1.243201 16 1 0 1.305004 -2.063472 -0.385283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398722 3.8446327 2.4195416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7858490044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601643783 A.U. after 14 cycles Convg = 0.4492D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001265712 0.000255037 -0.003133423 2 6 0.005008361 0.003063010 0.002854014 3 6 0.000465593 0.000795238 -0.003290511 4 6 -0.003167888 -0.002809304 0.006440447 5 6 -0.003362476 -0.000546481 -0.005296020 6 6 -0.001851090 -0.005762111 0.006202953 7 1 0.000722417 0.001134193 0.001487086 8 1 -0.000085810 -0.001802262 -0.002158342 9 1 0.001295578 0.001385725 -0.000843797 10 1 0.001340432 0.002143587 0.000283534 11 1 -0.000610880 -0.001630464 -0.001943539 12 1 0.000226540 0.001073359 0.000023335 13 1 -0.001057294 0.002131083 0.001327057 14 1 0.000920614 0.000263251 0.000582455 15 1 0.000064350 0.002472215 -0.000646584 16 1 0.001357266 -0.002166077 -0.001888666 ------------------------------------------------------------------- Cartesian Forces: Max 0.006440447 RMS 0.002483190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004160593 RMS 0.001255023 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 16 17 18 19 Eigenvalues --- -0.20672 0.00048 0.01335 0.01626 0.01947 Eigenvalues --- 0.02207 0.02255 0.02740 0.02873 0.02993 Eigenvalues --- 0.03101 0.03653 0.04671 0.05458 0.05683 Eigenvalues --- 0.05813 0.06190 0.06559 0.06755 0.06944 Eigenvalues --- 0.07524 0.08591 0.09823 0.12182 0.14791 Eigenvalues --- 0.15188 0.16212 0.29776 0.34165 0.36157 Eigenvalues --- 0.38050 0.38201 0.38236 0.38474 0.38726 Eigenvalues --- 0.38757 0.38910 0.38932 0.41252 0.42003 Eigenvalues --- 0.44171 0.525291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R12 R1 1 0.57380 -0.56920 -0.22871 0.22682 0.22672 R9 D2 D1 A7 D6 1 -0.22636 0.10104 0.10077 -0.09986 0.09946 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.22672 -0.00047 -0.20672 2 R2 0.00417 -0.00202 0.00132 0.00048 3 R3 0.00346 -0.00359 0.00016 0.01335 4 R4 -0.06508 -0.22871 0.00037 0.01626 5 R5 0.00000 -0.00050 -0.00009 0.01947 6 R6 0.57873 0.57380 0.00012 0.02207 7 R7 -0.00418 0.00191 -0.00012 0.02255 8 R8 -0.00347 0.00352 0.00026 0.02740 9 R9 -0.06404 -0.22636 0.00024 0.02873 10 R10 -0.00347 0.00357 0.00005 0.02993 11 R11 -0.00418 0.00181 -0.00053 0.03101 12 R12 0.06452 0.22682 -0.00055 0.03653 13 R13 0.00000 0.00000 -0.00098 0.04671 14 R14 0.00346 -0.00349 -0.00011 0.05458 15 R15 0.00417 -0.00196 0.00007 0.05683 16 R16 -0.57919 -0.56920 -0.00052 0.05813 17 A1 -0.05370 -0.03269 0.00029 0.06190 18 A2 -0.02667 -0.02936 0.00110 0.06559 19 A3 -0.01019 0.00636 -0.00020 0.06755 20 A4 0.00009 0.00243 0.00026 0.06944 21 A5 -0.01015 -0.00470 -0.00148 0.07524 22 A6 0.00997 0.00205 0.00235 0.08591 23 A7 -0.10728 -0.09986 -0.00144 0.09823 24 A8 0.05469 0.03433 -0.00001 0.12182 25 A9 0.02774 0.03132 -0.00214 0.14791 26 A10 -0.05198 0.00431 -0.00070 0.15188 27 A11 -0.01938 -0.01935 0.00274 0.16212 28 A12 0.01073 -0.00570 0.00030 0.29776 29 A13 -0.10833 -0.08530 0.00337 0.34165 30 A14 0.00112 -0.01609 0.00112 0.36157 31 A15 -0.03982 -0.01030 0.00012 0.38050 32 A16 0.01759 0.02869 -0.00004 0.38201 33 A17 0.03550 0.03339 0.00013 0.38236 34 A18 0.02547 -0.00292 0.00017 0.38474 35 A19 -0.00013 -0.00067 0.00031 0.38726 36 A20 0.01014 0.00751 -0.00031 0.38757 37 A21 -0.01002 -0.00749 0.00016 0.38910 38 A22 -0.01785 -0.03054 -0.00001 0.38932 39 A23 -0.03616 -0.03267 -0.00039 0.41252 40 A24 -0.02549 0.00376 0.00369 0.42003 41 A25 0.10690 0.09622 -0.00465 0.44171 42 A26 0.05288 -0.00308 -0.00790 0.52529 43 A27 0.01822 0.01583 0.000001000.00000 44 A28 0.10933 0.08462 0.000001000.00000 45 A29 -0.00071 0.02064 0.000001000.00000 46 A30 0.03856 0.00615 0.000001000.00000 47 D1 0.17296 0.10077 0.000001000.00000 48 D2 0.17125 0.10104 0.000001000.00000 49 D3 -0.02089 -0.01483 0.000001000.00000 50 D4 -0.02260 -0.01456 0.000001000.00000 51 D5 0.05445 0.04726 0.000001000.00000 52 D6 0.17375 0.09946 0.000001000.00000 53 D7 -0.01979 -0.02149 0.000001000.00000 54 D8 0.05217 0.04564 0.000001000.00000 55 D9 0.17147 0.09784 0.000001000.00000 56 D10 -0.02207 -0.02311 0.000001000.00000 57 D11 0.00230 0.00172 0.000001000.00000 58 D12 -0.00470 0.00646 0.000001000.00000 59 D13 0.01476 -0.00202 0.000001000.00000 60 D14 -0.00514 0.00038 0.000001000.00000 61 D15 -0.01215 0.00511 0.000001000.00000 62 D16 0.00731 -0.00337 0.000001000.00000 63 D17 -0.00349 -0.00902 0.000001000.00000 64 D18 -0.01049 -0.00428 0.000001000.00000 65 D19 0.00897 -0.01276 0.000001000.00000 66 D20 -0.05651 -0.04289 0.000001000.00000 67 D21 -0.05434 -0.03949 0.000001000.00000 68 D22 0.00544 0.02103 0.000001000.00000 69 D23 0.00762 0.02443 0.000001000.00000 70 D24 -0.15819 -0.09539 0.000001000.00000 71 D25 -0.15601 -0.09199 0.000001000.00000 72 D26 0.00550 0.01974 0.000001000.00000 73 D27 -0.15825 -0.09565 0.000001000.00000 74 D28 0.00766 0.01956 0.000001000.00000 75 D29 -0.15610 -0.09583 0.000001000.00000 76 D30 0.05394 0.05005 0.000001000.00000 77 D31 0.05223 0.05032 0.000001000.00000 78 D32 0.00155 0.00396 0.000001000.00000 79 D33 -0.00506 0.00971 0.000001000.00000 80 D34 0.01469 0.00009 0.000001000.00000 81 D35 -0.00556 0.00258 0.000001000.00000 82 D36 -0.01217 0.00832 0.000001000.00000 83 D37 0.00758 -0.00129 0.000001000.00000 84 D38 -0.00411 -0.00688 0.000001000.00000 85 D39 -0.01072 -0.00114 0.000001000.00000 86 D40 0.00903 -0.01075 0.000001000.00000 87 D41 -0.05586 -0.04715 0.000001000.00000 88 D42 -0.05370 -0.04733 0.000001000.00000 RFO step: Lambda0=1.063806067D-06 Lambda=-1.42289373D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.03777757 RMS(Int)= 0.00063134 Iteration 2 RMS(Cart)= 0.00076823 RMS(Int)= 0.00018366 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60734 0.00201 0.00000 0.01150 0.01150 2.61884 R2 2.02904 0.00003 0.00000 0.00052 0.00052 2.02956 R3 2.03052 0.00007 0.00000 -0.00091 -0.00091 2.02961 R4 2.61731 -0.00168 0.00000 -0.00875 -0.00876 2.60855 R5 2.03875 -0.00231 0.00000 -0.00203 -0.00203 2.03672 R6 3.97253 0.00362 0.00000 0.01765 0.01756 3.99009 R7 2.02830 0.00016 0.00000 0.00016 0.00016 2.02846 R8 2.03169 -0.00009 0.00000 -0.00079 -0.00079 2.03090 R9 2.61229 0.00056 0.00000 0.00452 0.00449 2.61678 R10 2.02905 0.00025 0.00000 0.00008 0.00008 2.02913 R11 2.03090 0.00000 0.00000 -0.00019 -0.00019 2.03071 R12 2.62015 -0.00386 0.00000 -0.01359 -0.01355 2.60660 R13 2.03793 -0.00149 0.00000 0.00047 0.00047 2.03840 R14 2.03022 0.00001 0.00000 0.00002 0.00002 2.03024 R15 2.03000 0.00014 0.00000 -0.00052 -0.00052 2.02948 R16 3.97635 0.00416 0.00000 0.01803 0.01811 3.99446 A1 2.10828 -0.00070 0.00000 -0.01532 -0.01524 2.09304 A2 2.06415 -0.00043 0.00000 0.00265 0.00265 2.06680 A3 1.99571 0.00035 0.00000 0.00553 0.00542 2.00114 A4 2.09414 0.00098 0.00000 0.00045 0.00006 2.09420 A5 2.07006 -0.00098 0.00000 0.00279 0.00284 2.07291 A6 2.06554 -0.00024 0.00000 0.00249 0.00261 2.06815 A7 1.82567 -0.00077 0.00000 -0.01628 -0.01692 1.80875 A8 2.11588 -0.00159 0.00000 0.00272 0.00268 2.11856 A9 2.05131 0.00068 0.00000 0.00478 0.00477 2.05609 A10 1.75021 0.00180 0.00000 -0.00410 -0.00372 1.74649 A11 1.58654 0.00037 0.00000 0.00131 0.00142 1.58796 A12 1.99499 0.00029 0.00000 0.00292 0.00283 1.99783 A13 1.79043 0.00147 0.00000 0.01419 0.01343 1.80386 A14 1.65408 -0.00271 0.00000 -0.03506 -0.03487 1.61921 A15 1.73681 0.00132 0.00000 0.00769 0.00795 1.74476 A16 2.09333 -0.00047 0.00000 0.00795 0.00807 2.10140 A17 2.05795 0.00064 0.00000 0.00417 0.00414 2.06208 A18 2.00600 -0.00026 0.00000 -0.00588 -0.00598 2.00003 A19 2.13035 0.00138 0.00000 0.00476 0.00443 2.13478 A20 2.04439 -0.00109 0.00000 -0.00070 -0.00059 2.04380 A21 2.04087 -0.00043 0.00000 0.00035 0.00043 2.04130 A22 2.08239 0.00059 0.00000 -0.00033 -0.00045 2.08195 A23 2.06732 -0.00026 0.00000 0.01819 0.01818 2.08550 A24 2.00525 -0.00024 0.00000 -0.00423 -0.00445 2.00080 A25 1.81799 0.00002 0.00000 0.00173 0.00118 1.81918 A26 1.75086 0.00094 0.00000 0.01290 0.01316 1.76403 A27 1.58321 0.00069 0.00000 0.00127 0.00144 1.58465 A28 1.79670 0.00052 0.00000 -0.00345 -0.00394 1.79276 A29 1.65046 -0.00284 0.00000 -0.02014 -0.02006 1.63040 A30 1.73776 0.00209 0.00000 -0.00363 -0.00338 1.73438 D1 3.07302 0.00047 0.00000 -0.00108 -0.00126 3.07176 D2 0.28232 0.00128 0.00000 -0.01972 -0.01977 0.26256 D3 -0.59348 -0.00107 0.00000 -0.01439 -0.01436 -0.60784 D4 2.89901 -0.00026 0.00000 -0.03303 -0.03287 2.86614 D5 -1.12404 0.00076 0.00000 -0.03820 -0.03788 -1.16192 D6 -3.07776 -0.00014 0.00000 -0.02203 -0.02177 -3.09953 D7 0.60153 0.00100 0.00000 -0.04425 -0.04423 0.55730 D8 1.66755 -0.00019 0.00000 -0.01955 -0.01938 1.64818 D9 -0.28617 -0.00109 0.00000 -0.00338 -0.00327 -0.28944 D10 -2.89006 0.00005 0.00000 -0.02560 -0.02573 -2.91580 D11 0.00538 0.00119 0.00000 0.06690 0.06695 0.07232 D12 2.13687 0.00019 0.00000 0.06757 0.06748 2.20435 D13 -2.11664 -0.00046 0.00000 0.05487 0.05482 -2.06182 D14 2.20945 -0.00007 0.00000 0.06129 0.06141 2.27086 D15 -1.94225 -0.00107 0.00000 0.06196 0.06194 -1.88031 D16 0.08744 -0.00173 0.00000 0.04925 0.04928 0.13671 D17 -2.06816 0.00049 0.00000 0.06412 0.06421 -2.00395 D18 0.06333 -0.00051 0.00000 0.06479 0.06475 0.12807 D19 2.09301 -0.00117 0.00000 0.05209 0.05208 2.14509 D20 1.13593 -0.00179 0.00000 -0.03600 -0.03627 1.09966 D21 -1.60693 -0.00126 0.00000 -0.04845 -0.04857 -1.65550 D22 -0.66379 0.00071 0.00000 -0.00559 -0.00559 -0.66938 D23 2.87654 0.00124 0.00000 -0.01804 -0.01788 2.85866 D24 3.02178 0.00098 0.00000 -0.01612 -0.01633 3.00546 D25 0.27893 0.00151 0.00000 -0.02857 -0.02862 0.25030 D26 0.66415 -0.00062 0.00000 -0.03869 -0.03869 0.62546 D27 -3.02611 -0.00051 0.00000 -0.01323 -0.01303 -3.03914 D28 -2.87542 -0.00129 0.00000 -0.02649 -0.02663 -2.90205 D29 -0.28250 -0.00118 0.00000 -0.00104 -0.00097 -0.28347 D30 1.12812 -0.00039 0.00000 -0.01098 -0.01107 1.11705 D31 -1.66258 0.00042 0.00000 -0.02963 -0.02957 -1.69215 D32 -0.02294 0.00019 0.00000 0.05105 0.05111 0.02817 D33 -2.14326 0.00035 0.00000 0.05862 0.05865 -2.08461 D34 2.11167 0.00088 0.00000 0.06817 0.06815 2.17983 D35 -2.21572 0.00054 0.00000 0.06164 0.06171 -2.15401 D36 1.94715 0.00070 0.00000 0.06921 0.06924 2.01639 D37 -0.08110 0.00123 0.00000 0.07876 0.07874 -0.00236 D38 2.06178 -0.00005 0.00000 0.05447 0.05449 2.11627 D39 -0.05854 0.00011 0.00000 0.06203 0.06203 0.00349 D40 -2.08679 0.00064 0.00000 0.07159 0.07153 -2.01526 D41 -1.13121 0.00225 0.00000 -0.01216 -0.01200 -1.14321 D42 1.61240 0.00158 0.00000 0.00003 0.00005 1.61246 Item Value Threshold Converged? Maximum Force 0.004161 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.118961 0.001800 NO RMS Displacement 0.037781 0.001200 NO Predicted change in Energy=-5.438994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583317 1.808919 -0.756860 2 6 0 -0.709579 1.711208 0.314382 3 6 0 0.450433 0.972826 0.193465 4 6 0 -0.241825 -1.010994 -0.015149 5 6 0 -1.618484 -0.866872 -0.054493 6 6 0 -2.258617 -0.171181 -1.058911 7 1 0 -2.515650 2.329530 -0.642000 8 1 0 -1.073458 1.938968 1.302989 9 1 0 -2.151588 -0.983610 0.875945 10 1 0 -1.871794 -0.218699 -2.060086 11 1 0 -3.317944 -0.006265 -0.995596 12 1 0 -1.173992 1.836616 -1.749435 13 1 0 1.123987 0.850539 1.020261 14 1 0 0.919296 0.930440 -0.772643 15 1 0 0.314475 -1.165212 -0.920534 16 1 0 0.196711 -1.454038 0.860164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385830 0.000000 3 C 2.395477 1.380383 0.000000 4 C 3.209618 2.781685 2.111464 0.000000 5 C 2.766661 2.758383 2.779639 1.384742 0.000000 6 C 2.113779 2.798007 3.196271 2.421192 1.379351 7 H 1.073998 2.135154 3.366942 4.089293 3.371506 8 H 2.125993 1.077788 2.118188 3.336372 3.164261 9 H 3.284387 3.107537 3.326249 2.107603 1.078676 10 H 2.427520 3.273131 3.448328 2.732453 2.122898 11 H 2.522066 3.386639 4.071014 3.381311 2.124731 12 H 1.074021 2.119139 2.675771 3.462017 3.221684 13 H 3.377299 2.144990 1.073416 2.530380 3.409655 14 H 2.652367 2.108188 1.074707 2.385616 3.191614 15 H 3.531836 3.293554 2.414681 1.073767 2.139011 16 H 4.053413 3.337368 2.529532 1.074604 2.115725 6 7 8 9 10 6 C 0.000000 7 H 2.548222 0.000000 8 H 3.381701 2.452640 0.000000 9 H 2.101228 3.662457 3.144232 0.000000 10 H 1.074356 2.986467 4.074695 3.046908 0.000000 11 H 1.073955 2.494923 3.755682 2.412105 1.808208 12 H 2.384215 1.808155 3.055794 3.975171 2.192658 13 H 4.099863 4.265852 2.468477 3.756903 4.427925 14 H 3.375596 3.711250 3.049008 3.976400 3.281496 15 H 2.761893 4.505598 4.062801 3.056433 2.640879 16 H 3.370045 4.891705 3.649920 2.395007 3.785847 11 12 13 14 15 11 H 0.000000 12 H 2.925921 0.000000 13 H 4.952630 3.731524 0.000000 14 H 4.345265 2.481356 1.806319 0.000000 15 H 3.813563 3.451605 2.912945 2.186192 0.000000 16 H 4.229975 4.417831 2.489286 2.978913 1.807809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050754 -1.205392 0.162528 2 6 0 1.383195 0.006157 -0.422414 3 6 0 1.056476 1.189637 0.208528 4 6 0 -1.054042 1.217699 0.151879 5 6 0 -1.375143 -0.005626 -0.411929 6 6 0 -1.062738 -1.203051 0.197321 7 1 0 1.247430 -2.123717 -0.358498 8 1 0 1.604266 0.029654 -1.477024 9 1 0 -1.539446 -0.027508 -1.477794 10 1 0 -1.109195 -1.275704 1.268210 11 1 0 -1.247232 -2.124611 -0.322361 12 1 0 1.083177 -1.281967 1.233325 13 1 0 1.268918 2.140489 -0.241994 14 1 0 1.046204 1.198613 1.283148 15 1 0 -1.132547 1.364487 1.212665 16 1 0 -1.212590 2.103718 -0.435153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403045 3.8241827 2.4112113 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5884907767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601884208 A.U. after 14 cycles Convg = 0.9647D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853703 0.000932940 0.003037376 2 6 0.001232593 0.005677343 -0.003207970 3 6 0.000953323 -0.001702913 -0.001597294 4 6 -0.003094162 -0.002069058 0.004738819 5 6 0.001012534 -0.004107880 0.000325982 6 6 -0.002186857 -0.000118143 0.000080356 7 1 0.000388116 0.000602922 0.000289826 8 1 -0.000672602 -0.002035375 -0.001692451 9 1 0.001535246 0.001492566 -0.000752695 10 1 0.000851442 0.000958373 0.000186059 11 1 -0.000449325 -0.002065588 -0.000690589 12 1 0.000092772 0.000592795 0.000018218 13 1 -0.001035333 0.001808104 0.001212873 14 1 0.001040953 0.000853537 0.000524018 15 1 -0.001173128 0.001461603 -0.000998897 16 1 0.000650728 -0.002281226 -0.001473632 ------------------------------------------------------------------- Cartesian Forces: Max 0.005677343 RMS 0.001830009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003708685 RMS 0.001028123 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.20673 0.00109 0.01439 0.01722 0.01950 Eigenvalues --- 0.02223 0.02256 0.02757 0.02869 0.02987 Eigenvalues --- 0.03110 0.03726 0.04697 0.05464 0.05680 Eigenvalues --- 0.05842 0.06208 0.06555 0.06767 0.06959 Eigenvalues --- 0.07531 0.08611 0.09831 0.12253 0.14766 Eigenvalues --- 0.15205 0.16255 0.29781 0.34174 0.36158 Eigenvalues --- 0.38050 0.38201 0.38235 0.38474 0.38727 Eigenvalues --- 0.38757 0.38911 0.38932 0.41236 0.42194 Eigenvalues --- 0.44181 0.525451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R12 R9 1 0.57404 -0.56879 -0.22836 0.22696 -0.22678 R1 D1 D2 A7 D6 1 0.22658 0.10056 0.09998 -0.09993 0.09915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06475 0.22658 0.00009 -0.20673 2 R2 0.00417 -0.00201 0.00050 0.00109 3 R3 0.00347 -0.00361 -0.00071 0.01439 4 R4 -0.06417 -0.22836 0.00057 0.01722 5 R5 0.00000 -0.00053 -0.00024 0.01950 6 R6 0.57888 0.57404 0.00046 0.02223 7 R7 -0.00417 0.00190 -0.00011 0.02256 8 R8 -0.00347 0.00351 -0.00051 0.02757 9 R9 -0.06496 -0.22678 -0.00037 0.02869 10 R10 -0.00347 0.00356 0.00025 0.02987 11 R11 -0.00417 0.00181 -0.00077 0.03110 12 R12 0.06441 0.22696 0.00052 0.03726 13 R13 0.00000 0.00003 0.00053 0.04697 14 R14 0.00347 -0.00349 -0.00053 0.05464 15 R15 0.00417 -0.00197 -0.00013 0.05680 16 R16 -0.57887 -0.56879 0.00104 0.05842 17 A1 -0.05374 -0.03259 -0.00094 0.06208 18 A2 -0.02871 -0.03076 0.00082 0.06555 19 A3 -0.01124 0.00584 -0.00062 0.06767 20 A4 -0.00256 -0.00021 -0.00005 0.06959 21 A5 -0.00911 -0.00356 -0.00014 0.07531 22 A6 0.01167 0.00373 0.00038 0.08611 23 A7 -0.10697 -0.09993 -0.00146 0.09831 24 A8 0.05308 0.03358 0.00012 0.12253 25 A9 0.02589 0.03007 -0.00189 0.14766 26 A10 -0.05208 0.00446 -0.00071 0.15205 27 A11 -0.01874 -0.01915 -0.00033 0.16255 28 A12 0.00991 -0.00627 0.00009 0.29781 29 A13 -0.10909 -0.08557 0.00291 0.34174 30 A14 0.00186 -0.01584 -0.00005 0.36158 31 A15 -0.03873 -0.00971 0.00002 0.38050 32 A16 0.01616 0.02761 0.00008 0.38201 33 A17 0.03614 0.03366 -0.00005 0.38235 34 A18 0.02421 -0.00368 -0.00019 0.38474 35 A19 0.00245 0.00212 -0.00038 0.38727 36 A20 0.00873 0.00611 0.00007 0.38757 37 A21 -0.01118 -0.00871 -0.00016 0.38911 38 A22 -0.01437 -0.02779 0.00003 0.38932 39 A23 -0.03658 -0.03296 0.00156 0.41236 40 A24 -0.02409 0.00475 -0.00363 0.42194 41 A25 0.10689 0.09549 -0.00380 0.44181 42 A26 0.05339 -0.00234 -0.00644 0.52545 43 A27 0.01912 0.01644 0.000001000.00000 44 A28 0.10899 0.08524 0.000001000.00000 45 A29 -0.00136 0.01938 0.000001000.00000 46 A30 0.03800 0.00565 0.000001000.00000 47 D1 0.17311 0.10056 0.000001000.00000 48 D2 0.17091 0.09998 0.000001000.00000 49 D3 -0.01991 -0.01415 0.000001000.00000 50 D4 -0.02211 -0.01472 0.000001000.00000 51 D5 0.05393 0.04680 0.000001000.00000 52 D6 0.17378 0.09915 0.000001000.00000 53 D7 -0.02064 -0.02287 0.000001000.00000 54 D8 0.05222 0.04601 0.000001000.00000 55 D9 0.17207 0.09835 0.000001000.00000 56 D10 -0.02235 -0.02367 0.000001000.00000 57 D11 -0.00024 0.00121 0.000001000.00000 58 D12 -0.00524 0.00757 0.000001000.00000 59 D13 0.01464 -0.00100 0.000001000.00000 60 D14 -0.00633 0.00063 0.000001000.00000 61 D15 -0.01133 0.00699 0.000001000.00000 62 D16 0.00854 -0.00157 0.000001000.00000 63 D17 -0.00535 -0.00921 0.000001000.00000 64 D18 -0.01035 -0.00286 0.000001000.00000 65 D19 0.00953 -0.01142 0.000001000.00000 66 D20 -0.05629 -0.04350 0.000001000.00000 67 D21 -0.05394 -0.04024 0.000001000.00000 68 D22 0.00612 0.02107 0.000001000.00000 69 D23 0.00847 0.02434 0.000001000.00000 70 D24 -0.15838 -0.09612 0.000001000.00000 71 D25 -0.15603 -0.09286 0.000001000.00000 72 D26 0.00640 0.02032 0.000001000.00000 73 D27 -0.15856 -0.09613 0.000001000.00000 74 D28 0.00818 0.02013 0.000001000.00000 75 D29 -0.15679 -0.09632 0.000001000.00000 76 D30 0.05574 0.05094 0.000001000.00000 77 D31 0.05354 0.05036 0.000001000.00000 78 D32 0.00375 0.00665 0.000001000.00000 79 D33 -0.00322 0.01238 0.000001000.00000 80 D34 0.01621 0.00259 0.000001000.00000 81 D35 -0.00486 0.00416 0.000001000.00000 82 D36 -0.01182 0.00990 0.000001000.00000 83 D37 0.00760 0.00011 0.000001000.00000 84 D38 -0.00336 -0.00524 0.000001000.00000 85 D39 -0.01033 0.00050 0.000001000.00000 86 D40 0.00910 -0.00929 0.000001000.00000 87 D41 -0.05432 -0.04597 0.000001000.00000 88 D42 -0.05254 -0.04617 0.000001000.00000 RFO step: Lambda0=3.983958427D-08 Lambda=-5.42187625D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.03706381 RMS(Int)= 0.00063955 Iteration 2 RMS(Cart)= 0.00080572 RMS(Int)= 0.00016295 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61884 -0.00271 0.00000 -0.01161 -0.01160 2.60724 R2 2.02956 -0.00001 0.00000 0.00004 0.00004 2.02960 R3 2.02961 0.00003 0.00000 -0.00079 -0.00079 2.02882 R4 2.60855 0.00072 0.00000 0.00630 0.00628 2.61483 R5 2.03672 -0.00176 0.00000 -0.00391 -0.00391 2.03282 R6 3.99009 0.00371 0.00000 0.01764 0.01765 4.00774 R7 2.02846 0.00008 0.00000 0.00023 0.00023 2.02869 R8 2.03090 -0.00005 0.00000 0.00065 0.00065 2.03155 R9 2.61678 -0.00206 0.00000 -0.00347 -0.00345 2.61333 R10 2.02913 0.00002 0.00000 0.00000 0.00000 2.02913 R11 2.03071 0.00001 0.00000 0.00022 0.00022 2.03093 R12 2.60660 0.00154 0.00000 0.01310 0.01309 2.61968 R13 2.03840 -0.00157 0.00000 -0.00240 -0.00240 2.03600 R14 2.03024 0.00009 0.00000 0.00105 0.00105 2.03129 R15 2.02948 0.00009 0.00000 0.00000 0.00000 2.02948 R16 3.99446 0.00339 0.00000 0.00713 0.00713 4.00159 A1 2.09304 -0.00020 0.00000 0.00538 0.00526 2.09830 A2 2.06680 -0.00020 0.00000 0.01298 0.01299 2.07978 A3 2.00114 0.00001 0.00000 -0.00746 -0.00756 1.99357 A4 2.09420 0.00144 0.00000 0.00322 0.00285 2.09705 A5 2.07291 -0.00127 0.00000 -0.00775 -0.00769 2.06521 A6 2.06815 -0.00047 0.00000 -0.00192 -0.00187 2.06629 A7 1.80875 0.00014 0.00000 -0.00377 -0.00413 1.80462 A8 2.11856 -0.00085 0.00000 -0.00516 -0.00522 2.11334 A9 2.05609 -0.00027 0.00000 -0.01555 -0.01583 2.04026 A10 1.74649 0.00071 0.00000 -0.00605 -0.00585 1.74064 A11 1.58796 0.00090 0.00000 0.04667 0.04682 1.63478 A12 1.99783 0.00032 0.00000 0.00417 0.00387 2.00170 A13 1.80386 0.00018 0.00000 -0.00142 -0.00181 1.80205 A14 1.61921 -0.00141 0.00000 0.00228 0.00228 1.62149 A15 1.74476 0.00204 0.00000 0.02751 0.02773 1.77249 A16 2.10140 -0.00040 0.00000 -0.01355 -0.01355 2.08784 A17 2.06208 -0.00011 0.00000 -0.00123 -0.00138 2.06070 A18 2.00003 0.00010 0.00000 0.00056 0.00032 2.00035 A19 2.13478 0.00079 0.00000 -0.01029 -0.01052 2.12426 A20 2.04380 -0.00076 0.00000 0.00193 0.00199 2.04579 A21 2.04130 -0.00019 0.00000 0.00332 0.00332 2.04462 A22 2.08195 0.00014 0.00000 -0.02131 -0.02147 2.06048 A23 2.08550 -0.00065 0.00000 -0.00159 -0.00178 2.08372 A24 2.00080 0.00012 0.00000 0.00434 0.00396 2.00477 A25 1.81918 -0.00014 0.00000 -0.01037 -0.01086 1.80832 A26 1.76403 0.00081 0.00000 -0.01481 -0.01456 1.74947 A27 1.58465 0.00009 0.00000 0.00442 0.00462 1.58927 A28 1.79276 0.00058 0.00000 0.01055 0.01008 1.80284 A29 1.63040 -0.00127 0.00000 0.01275 0.01305 1.64345 A30 1.73438 0.00146 0.00000 0.01379 0.01399 1.74837 D1 3.07176 -0.00026 0.00000 -0.04408 -0.04425 3.02750 D2 0.26256 0.00085 0.00000 -0.02201 -0.02211 0.24044 D3 -0.60784 -0.00104 0.00000 -0.02423 -0.02416 -0.63200 D4 2.86614 0.00007 0.00000 -0.00216 -0.00202 2.86412 D5 -1.16192 0.00029 0.00000 -0.03859 -0.03832 -1.20024 D6 -3.09953 -0.00030 0.00000 -0.02553 -0.02533 -3.12486 D7 0.55730 0.00133 0.00000 0.00911 0.00904 0.56634 D8 1.64818 -0.00097 0.00000 -0.06170 -0.06157 1.58661 D9 -0.28944 -0.00156 0.00000 -0.04864 -0.04858 -0.33802 D10 -2.91580 0.00007 0.00000 -0.01400 -0.01421 -2.93000 D11 0.07232 -0.00008 0.00000 0.05032 0.05034 0.12266 D12 2.20435 -0.00090 0.00000 0.03653 0.03647 2.24082 D13 -2.06182 -0.00082 0.00000 0.04139 0.04140 -2.02042 D14 2.27086 -0.00066 0.00000 0.04054 0.04053 2.31139 D15 -1.88031 -0.00148 0.00000 0.02675 0.02667 -1.85364 D16 0.13671 -0.00140 0.00000 0.03161 0.03159 0.16831 D17 -2.00395 -0.00007 0.00000 0.05370 0.05371 -1.95024 D18 0.12807 -0.00089 0.00000 0.03991 0.03984 0.16791 D19 2.14509 -0.00081 0.00000 0.04477 0.04476 2.18986 D20 1.09966 -0.00178 0.00000 -0.03535 -0.03556 1.06410 D21 -1.65550 -0.00123 0.00000 -0.02148 -0.02158 -1.67707 D22 -0.66938 -0.00005 0.00000 -0.03232 -0.03234 -0.70172 D23 2.85866 0.00050 0.00000 -0.01845 -0.01836 2.84030 D24 3.00546 0.00077 0.00000 -0.00337 -0.00357 3.00188 D25 0.25030 0.00132 0.00000 0.01050 0.01041 0.26071 D26 0.62546 -0.00017 0.00000 -0.01072 -0.01087 0.61460 D27 -3.03914 -0.00096 0.00000 -0.04852 -0.04830 -3.08745 D28 -2.90205 -0.00084 0.00000 -0.02486 -0.02512 -2.92717 D29 -0.28347 -0.00162 0.00000 -0.06265 -0.06255 -0.34602 D30 1.11705 -0.00108 0.00000 -0.02064 -0.02075 1.09630 D31 -1.69215 0.00003 0.00000 0.00142 0.00139 -1.69076 D32 0.02817 0.00019 0.00000 0.05567 0.05570 0.08387 D33 -2.08461 0.00031 0.00000 0.07197 0.07204 -2.01257 D34 2.17983 0.00024 0.00000 0.06282 0.06285 2.24268 D35 -2.15401 0.00011 0.00000 0.06062 0.06056 -2.09345 D36 2.01639 0.00022 0.00000 0.07692 0.07691 2.09330 D37 -0.00236 0.00015 0.00000 0.06777 0.06772 0.06536 D38 2.11627 -0.00001 0.00000 0.06888 0.06885 2.18512 D39 0.00349 0.00010 0.00000 0.08518 0.08519 0.08868 D40 -2.01526 0.00004 0.00000 0.07603 0.07600 -1.93926 D41 -1.14321 0.00094 0.00000 -0.02519 -0.02503 -1.16825 D42 1.61246 0.00028 0.00000 -0.03932 -0.03928 1.57318 Item Value Threshold Converged? Maximum Force 0.003709 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.131067 0.001800 NO RMS Displacement 0.037088 0.001200 NO Predicted change in Energy=-2.965289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590700 1.828530 -0.739638 2 6 0 -0.702638 1.712439 0.309847 3 6 0 0.455995 0.970762 0.161094 4 6 0 -0.252168 -1.022968 0.014981 5 6 0 -1.625089 -0.868107 -0.044717 6 6 0 -2.234798 -0.161491 -1.069759 7 1 0 -2.537700 2.314205 -0.595310 8 1 0 -1.060405 1.908105 1.305282 9 1 0 -2.172637 -0.966607 0.877936 10 1 0 -1.802437 -0.221504 -2.052050 11 1 0 -3.299463 -0.021573 -1.052775 12 1 0 -1.210827 1.892914 -1.741725 13 1 0 1.149850 0.857873 0.972450 14 1 0 0.902455 0.956967 -0.816768 15 1 0 0.300442 -1.211084 -0.886246 16 1 0 0.168775 -1.466284 0.898897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379692 0.000000 3 C 2.395004 1.383706 0.000000 4 C 3.239160 2.787889 2.120803 0.000000 5 C 2.784950 2.763304 2.784727 1.382916 0.000000 6 C 2.117551 2.786115 3.168180 2.418600 1.386277 7 H 1.074020 2.132811 3.367373 4.090579 3.356057 8 H 2.114058 1.075720 2.118313 3.302926 3.138267 9 H 3.281460 3.108200 3.343197 2.106198 1.077404 10 H 2.443337 3.244727 3.379352 2.705235 2.116350 11 H 2.537874 3.406910 4.069603 3.380666 2.129866 12 H 1.073606 2.121268 2.692467 3.536582 3.267214 13 H 3.374024 2.145003 1.073535 2.533765 3.422561 14 H 2.642233 2.101505 1.075050 2.438258 3.211765 15 H 3.582899 3.314181 2.425195 1.073767 2.129196 16 H 4.078768 3.348227 2.562429 1.074723 2.113331 6 7 8 9 10 6 C 0.000000 7 H 2.538882 0.000000 8 H 3.362030 2.441223 0.000000 9 H 2.108457 3.614893 3.111857 0.000000 10 H 1.074911 3.015381 4.044444 3.045824 0.000000 11 H 1.073954 2.499083 3.781199 2.427029 1.810970 12 H 2.391785 1.803426 3.050756 3.995568 2.217446 13 H 4.082348 4.263426 2.469614 3.791646 4.362184 14 H 3.340255 3.704835 3.043120 4.003542 3.198617 15 H 2.750048 4.535125 4.047721 3.047660 2.600090 16 H 3.369756 4.883622 3.614213 2.394228 3.760750 11 12 13 14 15 11 H 0.000000 12 H 2.915873 0.000000 13 H 4.967026 3.743107 0.000000 14 H 4.320804 2.489478 1.808957 0.000000 15 H 3.794995 3.556766 2.908062 2.251153 0.000000 16 H 4.233779 4.490033 2.523812 3.058421 1.808092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188489 1.094460 0.134052 2 6 0 -1.371896 -0.152708 -0.426736 3 6 0 -0.923364 -1.283804 0.232117 4 6 0 1.187613 -1.106967 0.130601 5 6 0 1.374569 0.151503 -0.411394 6 6 0 0.917577 1.294619 0.225951 7 1 0 -1.440266 1.978998 -0.420673 8 1 0 -1.551283 -0.214912 -1.485567 9 1 0 1.531228 0.211328 -1.475667 10 1 0 0.946697 1.320459 1.300157 11 1 0 1.038504 2.248651 -0.252145 12 1 0 -1.265467 1.205629 1.199108 13 1 0 -1.044540 -2.260150 -0.197465 14 1 0 -0.942700 -1.260489 1.306740 15 1 0 1.305302 -1.252338 1.187953 16 1 0 1.446472 -1.959792 -0.469991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472020 3.8017966 2.4082380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4120801845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601730401 A.U. after 14 cycles Convg = 0.6232D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004259948 -0.001131167 -0.001907090 2 6 0.005291754 0.002064376 0.000037785 3 6 -0.000663425 0.002219098 0.000287825 4 6 -0.001000299 -0.001357292 0.002221570 5 6 -0.003401958 0.002616382 -0.003551150 6 6 0.000026277 -0.007591292 0.003775735 7 1 0.001061845 0.001832708 0.001020648 8 1 -0.000417031 -0.001284528 0.000070046 9 1 0.000359342 0.000651160 -0.000450155 10 1 0.000030716 0.002366678 -0.000234827 11 1 -0.000111309 -0.000055529 -0.000422540 12 1 0.000940469 -0.000365041 -0.000188011 13 1 -0.000958819 0.000936697 0.000974841 14 1 0.001242689 -0.002561973 0.000280303 15 1 0.000481564 0.002553294 -0.000820800 16 1 0.001378132 -0.000893571 -0.001094179 ------------------------------------------------------------------- Cartesian Forces: Max 0.007591292 RMS 0.002085363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004304611 RMS 0.001095864 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.20670 -0.00257 0.01448 0.01726 0.01951 Eigenvalues --- 0.02239 0.02256 0.02812 0.02881 0.02990 Eigenvalues --- 0.03236 0.03815 0.05065 0.05471 0.05673 Eigenvalues --- 0.05887 0.06442 0.06660 0.06762 0.06966 Eigenvalues --- 0.07535 0.08619 0.09814 0.12166 0.14752 Eigenvalues --- 0.15209 0.16305 0.29775 0.34218 0.36157 Eigenvalues --- 0.38050 0.38201 0.38235 0.38477 0.38729 Eigenvalues --- 0.38757 0.38913 0.38932 0.41233 0.42389 Eigenvalues --- 0.44202 0.525651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R12 R1 1 0.57286 -0.56911 -0.22880 0.22700 0.22639 R9 D1 D2 D6 D9 1 -0.22630 0.10340 0.10213 0.10056 0.10042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.22639 -0.00125 -0.20670 2 R2 0.00417 -0.00202 0.00062 -0.00257 3 R3 0.00346 -0.00355 0.00006 0.01448 4 R4 -0.06398 -0.22880 -0.00005 0.01726 5 R5 0.00000 -0.00041 -0.00010 0.01951 6 R6 0.57841 0.57286 -0.00021 0.02239 7 R7 -0.00418 0.00190 -0.00012 0.02256 8 R8 -0.00347 0.00348 0.00058 0.02812 9 R9 -0.06525 -0.22630 0.00025 0.02881 10 R10 -0.00347 0.00357 0.00005 0.02990 11 R11 -0.00418 0.00180 0.00123 0.03236 12 R12 0.06478 0.22700 -0.00129 0.03815 13 R13 0.00000 0.00009 -0.00341 0.05065 14 R14 0.00346 -0.00354 0.00016 0.05471 15 R15 0.00417 -0.00196 -0.00002 0.05673 16 R16 -0.57894 -0.56911 -0.00098 0.05887 17 A1 -0.04971 -0.02991 0.00260 0.06442 18 A2 -0.02906 -0.03184 0.00303 0.06660 19 A3 -0.01010 0.00689 -0.00068 0.06762 20 A4 -0.00663 -0.00404 0.00135 0.06966 21 A5 -0.00722 -0.00150 -0.00028 0.07535 22 A6 0.01373 0.00558 0.00168 0.08619 23 A7 -0.10722 -0.10031 -0.00043 0.09814 24 A8 0.05428 0.03468 -0.00017 0.12166 25 A9 0.02911 0.03358 0.00069 0.14752 26 A10 -0.05294 0.00490 -0.00080 0.15209 27 A11 -0.01995 -0.02250 0.00217 0.16305 28 A12 0.01287 -0.00540 -0.00055 0.29775 29 A13 -0.10830 -0.08455 0.00307 0.34218 30 A14 0.00014 -0.01689 0.00032 0.36157 31 A15 -0.03865 -0.01139 0.00015 0.38050 32 A16 0.01752 0.02916 -0.00012 0.38201 33 A17 0.03806 0.03479 0.00010 0.38235 34 A18 0.02552 -0.00231 0.00057 0.38477 35 A19 0.00651 0.00630 0.00033 0.38729 36 A20 0.00655 0.00410 -0.00011 0.38757 37 A21 -0.01298 -0.01049 0.00058 0.38913 38 A22 -0.01513 -0.02751 0.00008 0.38932 39 A23 -0.04066 -0.03604 -0.00051 0.41233 40 A24 -0.02579 0.00324 0.00472 0.42389 41 A25 0.10560 0.09397 0.00290 0.44202 42 A26 0.05281 -0.00173 -0.00432 0.52565 43 A27 0.01880 0.01629 0.000001000.00000 44 A28 0.11006 0.08637 0.000001000.00000 45 A29 -0.00044 0.01978 0.000001000.00000 46 A30 0.03792 0.00476 0.000001000.00000 47 D1 0.17422 0.10340 0.000001000.00000 48 D2 0.17181 0.10213 0.000001000.00000 49 D3 -0.01995 -0.01271 0.000001000.00000 50 D4 -0.02236 -0.01399 0.000001000.00000 51 D5 0.05441 0.04997 0.000001000.00000 52 D6 0.17366 0.10056 0.000001000.00000 53 D7 -0.01949 -0.02150 0.000001000.00000 54 D8 0.05263 0.04983 0.000001000.00000 55 D9 0.17188 0.10042 0.000001000.00000 56 D10 -0.02128 -0.02164 0.000001000.00000 57 D11 -0.00364 -0.00548 0.000001000.00000 58 D12 -0.00723 0.00272 0.000001000.00000 59 D13 0.01315 -0.00568 0.000001000.00000 60 D14 -0.00680 -0.00354 0.000001000.00000 61 D15 -0.01039 0.00466 0.000001000.00000 62 D16 0.00999 -0.00374 0.000001000.00000 63 D17 -0.00617 -0.01331 0.000001000.00000 64 D18 -0.00976 -0.00511 0.000001000.00000 65 D19 0.01062 -0.01351 0.000001000.00000 66 D20 -0.05674 -0.04097 0.000001000.00000 67 D21 -0.05402 -0.03833 0.000001000.00000 68 D22 0.00472 0.02201 0.000001000.00000 69 D23 0.00745 0.02466 0.000001000.00000 70 D24 -0.15824 -0.09494 0.000001000.00000 71 D25 -0.15551 -0.09230 0.000001000.00000 72 D26 0.00605 0.02073 0.000001000.00000 73 D27 -0.15733 -0.09307 0.000001000.00000 74 D28 0.00756 0.02125 0.000001000.00000 75 D29 -0.15581 -0.09255 0.000001000.00000 76 D30 0.05649 0.05280 0.000001000.00000 77 D31 0.05408 0.05152 0.000001000.00000 78 D32 0.00539 0.00409 0.000001000.00000 79 D33 -0.00291 0.00765 0.000001000.00000 80 D34 0.01733 -0.00115 0.000001000.00000 81 D35 -0.00307 0.00126 0.000001000.00000 82 D36 -0.01138 0.00483 0.000001000.00000 83 D37 0.00887 -0.00398 0.000001000.00000 84 D38 -0.00216 -0.00897 0.000001000.00000 85 D39 -0.01046 -0.00541 0.000001000.00000 86 D40 0.00978 -0.01422 0.000001000.00000 87 D41 -0.05364 -0.04445 0.000001000.00000 88 D42 -0.05212 -0.04393 0.000001000.00000 RFO step: Lambda0=7.528450357D-06 Lambda=-2.76977432D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.03944545 RMS(Int)= 0.00077052 Iteration 2 RMS(Cart)= 0.00086655 RMS(Int)= 0.00023141 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00023141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60724 0.00271 0.00000 0.01383 0.01383 2.62107 R2 2.02960 0.00003 0.00000 0.00082 0.00082 2.03042 R3 2.02882 0.00049 0.00000 0.00077 0.00077 2.02959 R4 2.61483 -0.00165 0.00000 -0.00964 -0.00973 2.60509 R5 2.03282 -0.00003 0.00000 0.00336 0.00336 2.03618 R6 4.00774 0.00017 0.00000 -0.01014 -0.01009 3.99764 R7 2.02869 0.00002 0.00000 0.00019 0.00019 2.02888 R8 2.03155 0.00029 0.00000 -0.00031 -0.00031 2.03124 R9 2.61333 0.00187 0.00000 0.00547 0.00557 2.61890 R10 2.02913 0.00049 0.00000 0.00087 0.00087 2.03000 R11 2.03093 0.00001 0.00000 -0.00028 -0.00028 2.03065 R12 2.61968 -0.00430 0.00000 -0.01182 -0.01186 2.60782 R13 2.03600 -0.00063 0.00000 -0.00039 -0.00039 2.03561 R14 2.03129 0.00009 0.00000 0.00031 0.00031 2.03160 R15 2.02948 0.00010 0.00000 -0.00024 -0.00024 2.02924 R16 4.00159 0.00216 0.00000 -0.00390 -0.00393 3.99767 A1 2.09830 -0.00087 0.00000 -0.02627 -0.02664 2.07165 A2 2.07978 -0.00045 0.00000 0.00202 0.00203 2.08181 A3 1.99357 0.00060 0.00000 0.00673 0.00649 2.00006 A4 2.09705 0.00150 0.00000 0.00696 0.00659 2.10364 A5 2.06521 -0.00092 0.00000 -0.00396 -0.00379 2.06142 A6 2.06629 -0.00081 0.00000 -0.00554 -0.00543 2.06085 A7 1.80462 -0.00051 0.00000 -0.01099 -0.01162 1.79300 A8 2.11334 -0.00101 0.00000 -0.00184 -0.00187 2.11147 A9 2.04026 0.00163 0.00000 0.02394 0.02355 2.06381 A10 1.74064 0.00164 0.00000 0.00102 0.00136 1.74200 A11 1.63478 -0.00214 0.00000 -0.02985 -0.02943 1.60536 A12 2.00170 -0.00010 0.00000 -0.00143 -0.00177 1.99993 A13 1.80205 0.00122 0.00000 0.01421 0.01364 1.81570 A14 1.62149 -0.00211 0.00000 -0.03984 -0.03973 1.58176 A15 1.77249 -0.00007 0.00000 0.00760 0.00779 1.78028 A16 2.08784 0.00023 0.00000 0.00697 0.00709 2.09493 A17 2.06070 0.00030 0.00000 0.00423 0.00412 2.06481 A18 2.00035 -0.00008 0.00000 -0.00242 -0.00253 1.99782 A19 2.12426 0.00160 0.00000 0.00389 0.00350 2.12776 A20 2.04579 -0.00094 0.00000 -0.00220 -0.00202 2.04377 A21 2.04462 -0.00065 0.00000 -0.00147 -0.00133 2.04330 A22 2.06048 0.00127 0.00000 0.00329 0.00303 2.06351 A23 2.08372 -0.00022 0.00000 0.01437 0.01450 2.09822 A24 2.00477 -0.00030 0.00000 -0.00393 -0.00411 2.00066 A25 1.80832 0.00038 0.00000 0.00913 0.00852 1.81684 A26 1.74947 0.00152 0.00000 0.03689 0.03756 1.78702 A27 1.58927 -0.00039 0.00000 -0.00894 -0.00880 1.58047 A28 1.80284 -0.00029 0.00000 -0.00789 -0.00858 1.79427 A29 1.64345 -0.00231 0.00000 -0.02019 -0.02000 1.62344 A30 1.74837 0.00116 0.00000 0.00124 0.00158 1.74995 D1 3.02750 0.00084 0.00000 0.00499 0.00448 3.03198 D2 0.24044 0.00173 0.00000 0.01409 0.01378 0.25422 D3 -0.63200 -0.00053 0.00000 -0.03068 -0.03069 -0.66270 D4 2.86412 0.00035 0.00000 -0.02158 -0.02139 2.84273 D5 -1.20024 0.00201 0.00000 -0.01315 -0.01286 -1.21309 D6 -3.12486 0.00080 0.00000 -0.00553 -0.00526 -3.13013 D7 0.56634 -0.00023 0.00000 -0.04614 -0.04632 0.52001 D8 1.58661 0.00111 0.00000 -0.02194 -0.02183 1.56478 D9 -0.33802 -0.00011 0.00000 -0.01432 -0.01424 -0.35226 D10 -2.93000 -0.00114 0.00000 -0.05493 -0.05530 -2.98530 D11 0.12266 0.00029 0.00000 0.05875 0.05882 0.18148 D12 2.24082 0.00014 0.00000 0.05671 0.05671 2.29753 D13 -2.02042 -0.00049 0.00000 0.04535 0.04538 -1.97504 D14 2.31139 -0.00033 0.00000 0.05298 0.05298 2.36437 D15 -1.85364 -0.00049 0.00000 0.05095 0.05086 -1.80278 D16 0.16831 -0.00111 0.00000 0.03959 0.03953 0.20784 D17 -1.95024 -0.00066 0.00000 0.04506 0.04504 -1.90521 D18 0.16791 -0.00081 0.00000 0.04302 0.04292 0.21084 D19 2.18986 -0.00144 0.00000 0.03167 0.03159 2.22145 D20 1.06410 -0.00040 0.00000 -0.03425 -0.03453 1.02956 D21 -1.67707 -0.00027 0.00000 -0.03447 -0.03460 -1.71168 D22 -0.70172 0.00129 0.00000 0.00233 0.00230 -0.69942 D23 2.84030 0.00142 0.00000 0.00211 0.00223 2.84253 D24 3.00188 0.00046 0.00000 -0.01363 -0.01383 2.98806 D25 0.26071 0.00059 0.00000 -0.01385 -0.01390 0.24682 D26 0.61460 -0.00077 0.00000 -0.04030 -0.04036 0.57423 D27 -3.08745 0.00057 0.00000 -0.01545 -0.01523 -3.10268 D28 -2.92717 -0.00096 0.00000 -0.04024 -0.04044 -2.96761 D29 -0.34602 0.00038 0.00000 -0.01539 -0.01531 -0.36134 D30 1.09630 -0.00092 0.00000 -0.03516 -0.03537 1.06093 D31 -1.69076 -0.00004 0.00000 -0.02606 -0.02607 -1.71683 D32 0.08387 0.00037 0.00000 0.06145 0.06149 0.14536 D33 -2.01257 -0.00017 0.00000 0.06611 0.06615 -1.94642 D34 2.24268 0.00049 0.00000 0.07471 0.07475 2.31743 D35 -2.09345 0.00054 0.00000 0.07130 0.07114 -2.02231 D36 2.09330 0.00000 0.00000 0.07596 0.07581 2.16910 D37 0.06536 0.00066 0.00000 0.08456 0.08441 0.14977 D38 2.18512 -0.00015 0.00000 0.06245 0.06238 2.24750 D39 0.08868 -0.00069 0.00000 0.06710 0.06705 0.15573 D40 -1.93926 -0.00003 0.00000 0.07571 0.07565 -1.86361 D41 -1.16825 0.00170 0.00000 -0.01278 -0.01262 -1.18087 D42 1.57318 0.00151 0.00000 -0.01272 -0.01270 1.56047 Item Value Threshold Converged? Maximum Force 0.004305 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.136647 0.001800 NO RMS Displacement 0.039412 0.001200 NO Predicted change in Energy=-5.559700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612848 1.821954 -0.721123 2 6 0 -0.688503 1.707460 0.306633 3 6 0 0.463613 0.970544 0.133422 4 6 0 -0.261724 -1.014686 0.044400 5 6 0 -1.636184 -0.866211 -0.052687 6 6 0 -2.223259 -0.169783 -1.089380 7 1 0 -2.546090 2.316176 -0.523000 8 1 0 -1.022449 1.897483 1.313299 9 1 0 -2.205817 -0.964829 0.856240 10 1 0 -1.748470 -0.197115 -2.053545 11 1 0 -3.288926 -0.040978 -1.118815 12 1 0 -1.264618 1.913349 -1.732994 13 1 0 1.178945 0.868490 0.927513 14 1 0 0.880046 0.902300 -0.855164 15 1 0 0.322505 -1.201147 -0.837573 16 1 0 0.142432 -1.440829 0.944272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387012 0.000000 3 C 2.401423 1.378557 0.000000 4 C 3.233897 2.767849 2.115461 0.000000 5 C 2.770123 2.766043 2.795971 1.385861 0.000000 6 C 2.115474 2.797922 3.164628 2.418044 1.380000 7 H 1.074453 2.123548 3.361536 4.078592 3.343158 8 H 2.119705 1.077500 2.111801 3.266426 3.143341 9 H 3.256662 3.121769 3.375498 2.107384 1.077198 10 H 2.422886 3.212690 3.322584 2.698187 2.112754 11 H 2.537304 3.442548 4.083237 3.386020 2.132884 12 H 1.074011 2.129408 2.712780 3.569078 3.269166 13 H 3.379527 2.139329 1.073637 2.530172 3.448903 14 H 2.660498 2.111493 1.074885 2.405763 3.178524 15 H 3.591419 3.285018 2.383062 1.074230 2.136515 16 H 4.062055 3.317945 2.564244 1.074573 2.118393 6 7 8 9 10 6 C 0.000000 7 H 2.570019 0.000000 8 H 3.389454 2.422557 0.000000 9 H 2.101866 3.575344 3.130830 0.000000 10 H 1.075075 3.048835 4.031140 3.043912 0.000000 11 H 1.073826 2.542239 3.848341 2.434639 1.808619 12 H 2.381737 1.807907 3.055945 3.984206 2.188818 13 H 4.089115 4.251549 2.460445 3.850033 4.311842 14 H 3.291614 3.721262 3.051575 3.992196 3.090943 15 H 2.758267 4.549655 4.004580 3.052420 2.603000 16 H 3.368648 4.847280 3.554919 2.397624 3.756227 11 12 13 14 15 11 H 0.000000 12 H 2.880006 0.000000 13 H 4.997646 3.760456 0.000000 14 H 4.282478 2.528318 1.807878 0.000000 15 H 3.803620 3.608438 2.851740 2.176155 0.000000 16 H 4.241477 4.516420 2.531322 3.045044 1.806888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131756 1.152270 0.105653 2 6 0 -1.376684 -0.107374 -0.420759 3 6 0 -0.978347 -1.239424 0.257628 4 6 0 1.129773 -1.159343 0.100804 5 6 0 1.381134 0.105351 -0.407112 6 6 0 0.976534 1.249201 0.250389 7 1 0 -1.361679 2.014919 -0.492195 8 1 0 -1.558929 -0.188451 -1.479635 9 1 0 1.549715 0.183431 -1.468168 10 1 0 0.959978 1.238995 1.325287 11 1 0 1.154064 2.214481 -0.185295 12 1 0 -1.221937 1.305532 1.164841 13 1 0 -1.154922 -2.217636 -0.148104 14 1 0 -0.937217 -1.201199 1.331045 15 1 0 1.227013 -1.344630 1.154456 16 1 0 1.339993 -2.009532 -0.521845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416557 3.8149125 2.4124827 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5404113168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601575318 A.U. after 12 cycles Convg = 0.9870D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133890 0.000664197 0.003188889 2 6 0.000027012 0.003475550 -0.003935301 3 6 0.001092944 -0.000648277 0.001309250 4 6 -0.002666016 -0.002105099 0.000564884 5 6 0.002073685 -0.001433893 0.001796235 6 6 -0.000221296 -0.001090916 -0.001177783 7 1 -0.000180696 0.000185844 -0.001030510 8 1 0.000298670 -0.000543887 -0.001264196 9 1 0.000238058 -0.000026561 -0.000347680 10 1 -0.000603276 0.000313276 -0.000227015 11 1 -0.000072789 -0.000233942 0.000628548 12 1 0.000734184 0.000136909 0.000471359 13 1 -0.000835230 0.000546112 0.000951481 14 1 0.000740325 0.001379697 0.000507208 15 1 -0.001261825 0.000475144 -0.000591665 16 1 0.000770140 -0.001094153 -0.000843703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935301 RMS 0.001290271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003429103 RMS 0.000727422 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.20648 -0.00048 0.01448 0.01734 0.01952 Eigenvalues --- 0.02239 0.02256 0.02806 0.02889 0.03005 Eigenvalues --- 0.03238 0.03860 0.05205 0.05467 0.05666 Eigenvalues --- 0.05893 0.06494 0.06763 0.06874 0.07139 Eigenvalues --- 0.07545 0.08757 0.09812 0.12157 0.14642 Eigenvalues --- 0.15216 0.16364 0.29762 0.34194 0.36153 Eigenvalues --- 0.38051 0.38201 0.38234 0.38483 0.38730 Eigenvalues --- 0.38756 0.38917 0.38932 0.41149 0.42658 Eigenvalues --- 0.44169 0.525341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R12 1 0.57233 -0.56989 -0.22926 0.22768 0.22571 R9 D1 D2 A7 D6 1 -0.22570 0.10167 0.10123 -0.10110 0.09954 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06543 0.22768 0.00078 -0.20648 2 R2 0.00418 -0.00197 -0.00137 -0.00048 3 R3 0.00348 -0.00348 -0.00036 0.01448 4 R4 -0.06337 -0.22926 -0.00036 0.01734 5 R5 0.00000 -0.00014 0.00008 0.01952 6 R6 0.57956 0.57233 0.00013 0.02239 7 R7 -0.00416 0.00192 0.00008 0.02256 8 R8 -0.00346 0.00350 -0.00018 0.02806 9 R9 -0.06570 -0.22570 -0.00045 0.02889 10 R10 -0.00346 0.00366 -0.00071 0.03005 11 R11 -0.00417 0.00179 0.00016 0.03238 12 R12 0.06397 0.22571 0.00071 0.03860 13 R13 0.00000 0.00009 0.00040 0.05205 14 R14 0.00348 -0.00349 -0.00015 0.05467 15 R15 0.00418 -0.00197 0.00004 0.05666 16 R16 -0.57865 -0.56989 0.00023 0.05893 17 A1 -0.05318 -0.03377 -0.00013 0.06494 18 A2 -0.03121 -0.03264 -0.00046 0.06763 19 A3 -0.01219 0.00584 -0.00099 0.06874 20 A4 -0.00903 -0.00621 -0.00181 0.07139 21 A5 -0.00546 -0.00027 0.00071 0.07545 22 A6 0.01454 0.00619 -0.00175 0.08757 23 A7 -0.10746 -0.10110 0.00015 0.09812 24 A8 0.05309 0.03404 -0.00004 0.12157 25 A9 0.02455 0.03124 -0.00115 0.14642 26 A10 -0.05372 0.00424 -0.00158 0.15216 27 A11 -0.01678 -0.02130 -0.00122 0.16364 28 A12 0.01018 -0.00685 0.00011 0.29762 29 A13 -0.10889 -0.08313 0.00160 0.34194 30 A14 0.00082 -0.01932 0.00065 0.36153 31 A15 -0.03763 -0.01029 -0.00004 0.38051 32 A16 0.01609 0.02831 0.00013 0.38201 33 A17 0.03816 0.03461 0.00006 0.38234 34 A18 0.02413 -0.00323 -0.00052 0.38483 35 A19 0.00894 0.00903 -0.00021 0.38730 36 A20 0.00515 0.00252 0.00007 0.38756 37 A21 -0.01389 -0.01172 -0.00025 0.38917 38 A22 -0.01198 -0.02509 -0.00010 0.38932 39 A23 -0.04054 -0.03508 0.00086 0.41149 40 A24 -0.02450 0.00388 0.00282 0.42658 41 A25 0.10598 0.09449 0.00138 0.44169 42 A26 0.05470 0.00206 -0.00386 0.52534 43 A27 0.01933 0.01551 0.000001000.00000 44 A28 0.10866 0.08509 0.000001000.00000 45 A29 -0.00080 0.01797 0.000001000.00000 46 A30 0.03805 0.00543 0.000001000.00000 47 D1 0.17354 0.10167 0.000001000.00000 48 D2 0.17032 0.10123 0.000001000.00000 49 D3 -0.01880 -0.01476 0.000001000.00000 50 D4 -0.02203 -0.01520 0.000001000.00000 51 D5 0.05227 0.04764 0.000001000.00000 52 D6 0.17265 0.09954 0.000001000.00000 53 D7 -0.02220 -0.02635 0.000001000.00000 54 D8 0.05143 0.04676 0.000001000.00000 55 D9 0.17182 0.09867 0.000001000.00000 56 D10 -0.02304 -0.02722 0.000001000.00000 57 D11 -0.00647 -0.00237 0.000001000.00000 58 D12 -0.00733 0.00774 0.000001000.00000 59 D13 0.01347 -0.00138 0.000001000.00000 60 D14 -0.00971 -0.00098 0.000001000.00000 61 D15 -0.01057 0.00913 0.000001000.00000 62 D16 0.01023 0.00001 0.000001000.00000 63 D17 -0.00924 -0.01191 0.000001000.00000 64 D18 -0.01010 -0.00179 0.000001000.00000 65 D19 0.01069 -0.01091 0.000001000.00000 66 D20 -0.05570 -0.04373 0.000001000.00000 67 D21 -0.05304 -0.04051 0.000001000.00000 68 D22 0.00583 0.02176 0.000001000.00000 69 D23 0.00849 0.02498 0.000001000.00000 70 D24 -0.15801 -0.09635 0.000001000.00000 71 D25 -0.15535 -0.09313 0.000001000.00000 72 D26 0.00640 0.01873 0.000001000.00000 73 D27 -0.15794 -0.09492 0.000001000.00000 74 D28 0.00786 0.01859 0.000001000.00000 75 D29 -0.15648 -0.09506 0.000001000.00000 76 D30 0.05792 0.04993 0.000001000.00000 77 D31 0.05469 0.04949 0.000001000.00000 78 D32 0.00752 0.01074 0.000001000.00000 79 D33 -0.00052 0.01540 0.000001000.00000 80 D34 0.01927 0.00655 0.000001000.00000 81 D35 -0.00395 0.00640 0.000001000.00000 82 D36 -0.01200 0.01105 0.000001000.00000 83 D37 0.00780 0.00221 0.000001000.00000 84 D38 -0.00246 -0.00370 0.000001000.00000 85 D39 -0.01051 0.00095 0.000001000.00000 86 D40 0.00929 -0.00789 0.000001000.00000 87 D41 -0.05264 -0.04428 0.000001000.00000 88 D42 -0.05118 -0.04442 0.000001000.00000 RFO step: Lambda0=2.924040468D-06 Lambda=-1.74283224D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.03785879 RMS(Int)= 0.00060628 Iteration 2 RMS(Cart)= 0.00078366 RMS(Int)= 0.00016641 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62107 -0.00188 0.00000 0.00272 0.00268 2.62376 R2 2.03042 0.00005 0.00000 -0.00049 -0.00049 2.02994 R3 2.02959 -0.00019 0.00000 0.00056 0.00056 2.03015 R4 2.60509 0.00040 0.00000 -0.00052 -0.00048 2.60461 R5 2.03618 -0.00137 0.00000 0.00187 0.00187 2.03805 R6 3.99764 0.00343 0.00000 -0.01656 -0.01657 3.98107 R7 2.02888 0.00010 0.00000 -0.00002 -0.00002 2.02886 R8 2.03124 -0.00027 0.00000 -0.00012 -0.00012 2.03112 R9 2.61890 -0.00194 0.00000 0.00083 0.00080 2.61970 R10 2.03000 -0.00028 0.00000 0.00026 0.00026 2.03026 R11 2.03065 0.00002 0.00000 -0.00007 -0.00007 2.03058 R12 2.60782 0.00114 0.00000 -0.00142 -0.00138 2.60644 R13 2.03561 -0.00042 0.00000 0.00137 0.00137 2.03698 R14 2.03160 -0.00007 0.00000 -0.00048 -0.00048 2.03112 R15 2.02924 0.00003 0.00000 0.00045 0.00045 2.02969 R16 3.99767 0.00206 0.00000 -0.01186 -0.01186 3.98581 A1 2.07165 0.00046 0.00000 0.00594 0.00609 2.07775 A2 2.08181 -0.00040 0.00000 -0.00872 -0.00869 2.07311 A3 2.00006 -0.00013 0.00000 0.00224 0.00218 2.00224 A4 2.10364 0.00098 0.00000 -0.00618 -0.00649 2.09715 A5 2.06142 -0.00064 0.00000 0.00497 0.00505 2.06646 A6 2.06085 -0.00054 0.00000 0.00454 0.00469 2.06554 A7 1.79300 0.00028 0.00000 0.00842 0.00799 1.80099 A8 2.11147 0.00012 0.00000 -0.00030 -0.00030 2.11116 A9 2.06381 -0.00098 0.00000 0.00508 0.00515 2.06896 A10 1.74200 0.00020 0.00000 0.00464 0.00493 1.74693 A11 1.60536 0.00073 0.00000 -0.01919 -0.01919 1.58617 A12 1.99993 0.00027 0.00000 -0.00247 -0.00249 1.99743 A13 1.81570 -0.00018 0.00000 -0.00007 -0.00067 1.81503 A14 1.58176 -0.00013 0.00000 0.01031 0.01044 1.59221 A15 1.78028 0.00077 0.00000 -0.01582 -0.01556 1.76472 A16 2.09493 -0.00011 0.00000 0.00309 0.00309 2.09802 A17 2.06481 -0.00017 0.00000 -0.00147 -0.00141 2.06340 A18 1.99782 0.00004 0.00000 0.00159 0.00160 1.99942 A19 2.12776 -0.00005 0.00000 0.00405 0.00376 2.13152 A20 2.04377 -0.00003 0.00000 -0.00173 -0.00161 2.04216 A21 2.04330 0.00006 0.00000 -0.00140 -0.00128 2.04201 A22 2.06351 0.00011 0.00000 0.01011 0.01018 2.07369 A23 2.09822 -0.00029 0.00000 -0.01186 -0.01179 2.08643 A24 2.00066 0.00005 0.00000 0.00030 0.00026 2.00091 A25 1.81684 -0.00027 0.00000 0.00655 0.00589 1.82272 A26 1.78702 0.00017 0.00000 -0.00506 -0.00483 1.78219 A27 1.58047 0.00018 0.00000 -0.00163 -0.00137 1.57909 A28 1.79427 0.00073 0.00000 -0.00063 -0.00120 1.79307 A29 1.62344 -0.00040 0.00000 -0.00008 0.00003 1.62348 A30 1.74995 -0.00011 0.00000 0.00458 0.00486 1.75480 D1 3.03198 -0.00043 0.00000 0.02990 0.02975 3.06174 D2 0.25422 0.00030 0.00000 0.01871 0.01869 0.27291 D3 -0.66270 -0.00061 0.00000 0.02956 0.02961 -0.63309 D4 2.84273 0.00012 0.00000 0.01836 0.01855 2.86128 D5 -1.21309 0.00070 0.00000 0.02915 0.02947 -1.18363 D6 -3.13013 0.00020 0.00000 0.01742 0.01763 -3.11250 D7 0.52001 0.00142 0.00000 0.01303 0.01311 0.53312 D8 1.56478 -0.00005 0.00000 0.04043 0.04060 1.60538 D9 -0.35226 -0.00056 0.00000 0.02870 0.02876 -0.32349 D10 -2.98530 0.00066 0.00000 0.02431 0.02425 -2.96105 D11 0.18148 -0.00112 0.00000 -0.05516 -0.05516 0.12633 D12 2.29753 -0.00130 0.00000 -0.04886 -0.04888 2.24864 D13 -1.97504 -0.00121 0.00000 -0.04653 -0.04658 -2.02162 D14 2.36437 -0.00081 0.00000 -0.05054 -0.05048 2.31389 D15 -1.80278 -0.00099 0.00000 -0.04424 -0.04420 -1.84698 D16 0.20784 -0.00089 0.00000 -0.04190 -0.04190 0.16594 D17 -1.90521 -0.00036 0.00000 -0.05649 -0.05643 -1.96163 D18 0.21084 -0.00054 0.00000 -0.05019 -0.05015 0.16068 D19 2.22145 -0.00044 0.00000 -0.04785 -0.04785 2.17360 D20 1.02956 -0.00037 0.00000 0.03349 0.03330 1.06286 D21 -1.71168 -0.00036 0.00000 0.03128 0.03123 -1.68045 D22 -0.69942 -0.00007 0.00000 0.02003 0.02002 -0.67939 D23 2.84253 -0.00005 0.00000 0.01783 0.01796 2.86048 D24 2.98806 0.00038 0.00000 0.01316 0.01297 3.00103 D25 0.24682 0.00040 0.00000 0.01095 0.01091 0.25772 D26 0.57423 0.00015 0.00000 0.02834 0.02836 0.60259 D27 -3.10268 -0.00011 0.00000 0.02560 0.02579 -3.07689 D28 -2.96761 0.00011 0.00000 0.03047 0.03035 -2.93725 D29 -0.36134 -0.00014 0.00000 0.02773 0.02778 -0.33355 D30 1.06093 -0.00069 0.00000 0.02861 0.02853 1.08946 D31 -1.71683 0.00005 0.00000 0.01742 0.01746 -1.69937 D32 0.14536 0.00000 0.00000 -0.06225 -0.06223 0.08313 D33 -1.94642 -0.00014 0.00000 -0.07265 -0.07263 -2.01904 D34 2.31743 -0.00008 0.00000 -0.07361 -0.07361 2.24382 D35 -2.02231 -0.00047 0.00000 -0.06947 -0.06942 -2.09173 D36 2.16910 -0.00061 0.00000 -0.07987 -0.07982 2.08929 D37 0.14977 -0.00055 0.00000 -0.08082 -0.08081 0.06896 D38 2.24750 -0.00040 0.00000 -0.07079 -0.07078 2.17672 D39 0.15573 -0.00054 0.00000 -0.08119 -0.08118 0.07455 D40 -1.86361 -0.00048 0.00000 -0.08215 -0.08217 -1.94578 D41 -1.18087 0.00015 0.00000 0.02545 0.02565 -1.15522 D42 1.56047 0.00011 0.00000 0.02759 0.02764 1.58812 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.124650 0.001800 NO RMS Displacement 0.037829 0.001200 NO Predicted change in Energy=-4.989577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597825 1.811408 -0.740025 2 6 0 -0.697321 1.708684 0.311776 3 6 0 0.457665 0.971014 0.164932 4 6 0 -0.251297 -1.007019 0.013577 5 6 0 -1.628581 -0.865137 -0.055261 6 6 0 -2.244167 -0.168339 -1.074040 7 1 0 -2.526361 2.328199 -0.583037 8 1 0 -1.048644 1.916691 1.309999 9 1 0 -2.178420 -0.973200 0.865561 10 1 0 -1.814432 -0.202821 -2.058612 11 1 0 -3.309517 -0.033136 -1.054852 12 1 0 -1.217349 1.865943 -1.743223 13 1 0 1.149933 0.861032 0.978164 14 1 0 0.903365 0.903524 -0.810792 15 1 0 0.320923 -1.168131 -0.881339 16 1 0 0.170682 -1.446535 0.898670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388433 0.000000 3 C 2.397968 1.378300 0.000000 4 C 3.213190 2.768195 2.106692 0.000000 5 C 2.762923 2.761615 2.787895 1.386284 0.000000 6 C 2.109199 2.799363 3.183249 2.420295 1.379269 7 H 1.074196 2.128350 3.362412 4.081120 3.358861 8 H 2.124919 1.078491 2.115290 3.296142 3.152591 9 H 3.266349 3.113332 3.349596 2.107327 1.077921 10 H 2.417170 3.243537 3.388873 2.717369 2.118164 11 H 2.536011 3.424205 4.085077 3.382707 2.125313 12 H 1.074310 2.125601 2.692141 3.503358 3.236839 13 H 3.377213 2.138909 1.073628 2.526557 3.430419 14 H 2.661806 2.114388 1.074821 2.379707 3.179582 15 H 3.546719 3.276646 2.385230 1.074368 2.138873 16 H 4.053039 3.324647 2.542689 1.074536 2.117866 6 7 8 9 10 6 C 0.000000 7 H 2.559964 0.000000 8 H 3.385301 2.436507 0.000000 9 H 2.100994 3.621978 3.134547 0.000000 10 H 1.074822 3.015000 4.052937 3.045777 0.000000 11 H 1.074067 2.532163 3.808660 2.418902 1.808758 12 H 2.374966 1.809205 3.058300 3.973681 2.176181 13 H 4.097690 4.255004 2.461356 3.801976 4.375072 14 H 3.335438 3.720832 3.055258 3.978649 3.188648 15 H 2.759783 4.518886 4.024152 3.055548 2.622506 16 H 3.369995 4.870124 3.601005 2.396544 3.772667 11 12 13 14 15 11 H 0.000000 12 H 2.908182 0.000000 13 H 4.981907 3.744305 0.000000 14 H 4.322647 2.508606 1.806368 0.000000 15 H 3.807679 3.509235 2.874459 2.153130 0.000000 16 H 4.233879 4.458557 2.508011 2.996975 1.807903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048542 1.212879 0.135591 2 6 0 -1.381822 -0.014390 -0.421620 3 6 0 -1.055911 -1.183129 0.232247 4 6 0 1.047784 -1.222266 0.126972 5 6 0 1.379635 0.012404 -0.408983 6 6 0 1.058816 1.196135 0.222081 7 1 0 -1.244094 2.109500 -0.422734 8 1 0 -1.584617 -0.059129 -1.479928 9 1 0 1.547844 0.054975 -1.472847 10 1 0 1.071648 1.230539 1.296276 11 1 0 1.282661 2.130173 -0.258632 12 1 0 -1.100339 1.327703 1.202490 13 1 0 -1.283697 -2.139450 -0.199310 14 1 0 -1.018597 -1.177416 1.306405 15 1 0 1.120697 -1.389179 1.185788 16 1 0 1.208736 -2.097515 -0.475242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5410268 3.8308325 2.4152320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6760054808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601842777 A.U. after 13 cycles Convg = 0.2838D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000985963 0.001309930 0.004122991 2 6 -0.000906550 0.004867089 -0.005167194 3 6 0.001847302 -0.001745518 0.000860636 4 6 -0.003929519 -0.002978774 0.002187524 5 6 0.003704294 -0.003234029 0.001923239 6 6 -0.001529151 -0.000511937 -0.000930504 7 1 -0.000248865 0.000006371 -0.000758880 8 1 0.000316702 -0.001085293 -0.002112613 9 1 0.000732928 0.000385417 -0.000652913 10 1 -0.000085380 0.000210734 0.000130666 11 1 -0.000077449 -0.000314392 -0.000245165 12 1 0.000380945 0.000976681 0.000644702 13 1 -0.000755948 0.000963114 0.000967124 14 1 0.000533875 0.002564418 0.000624785 15 1 -0.001724299 0.000173273 -0.000491622 16 1 0.000755154 -0.001587085 -0.001102777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167194 RMS 0.001854153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005077184 RMS 0.001117462 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 Eigenvalues --- -0.20669 0.00380 0.01432 0.01745 0.01944 Eigenvalues --- 0.02242 0.02248 0.02759 0.02875 0.03082 Eigenvalues --- 0.03110 0.03852 0.05243 0.05468 0.05670 Eigenvalues --- 0.05873 0.06475 0.06756 0.06936 0.07516 Eigenvalues --- 0.08129 0.09367 0.09833 0.12183 0.14856 Eigenvalues --- 0.15208 0.16724 0.29768 0.34173 0.36163 Eigenvalues --- 0.38051 0.38202 0.38235 0.38511 0.38737 Eigenvalues --- 0.38757 0.38929 0.38935 0.41253 0.43704 Eigenvalues --- 0.44493 0.531191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R1 R9 1 0.57069 -0.56943 0.22934 -0.22861 0.22573 R12 D1 D2 D6 D9 1 -0.22458 -0.10576 -0.10492 -0.10103 -0.10064 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06519 -0.22861 -0.00104 -0.20669 2 R2 0.00418 0.00192 -0.00079 0.00380 3 R3 0.00348 0.00342 -0.00029 0.01432 4 R4 -0.06355 0.22934 -0.00019 0.01745 5 R5 0.00000 -0.00016 -0.00001 0.01944 6 R6 0.57975 -0.56943 0.00012 0.02242 7 R7 -0.00416 -0.00193 -0.00003 0.02248 8 R8 -0.00346 -0.00335 -0.00004 0.02759 9 R9 -0.06542 0.22573 -0.00017 0.02875 10 R10 -0.00346 -0.00365 -0.00073 0.03082 11 R11 -0.00416 -0.00175 -0.00011 0.03110 12 R12 0.06407 -0.22458 0.00061 0.03852 13 R13 0.00000 -0.00004 0.00028 0.05243 14 R14 0.00348 0.00355 -0.00013 0.05468 15 R15 0.00418 0.00197 0.00005 0.05670 16 R16 -0.57865 0.57069 0.00012 0.05873 17 A1 -0.05453 0.03673 0.00002 0.06475 18 A2 -0.03024 0.03294 -0.00020 0.06756 19 A3 -0.01210 -0.00663 -0.00017 0.06936 20 A4 -0.00535 0.00264 0.00014 0.07516 21 A5 -0.00734 0.00179 0.00168 0.08129 22 A6 0.01281 -0.00441 0.00340 0.09367 23 A7 -0.10720 0.10012 -0.00134 0.09833 24 A8 0.05278 -0.03342 0.00001 0.12183 25 A9 0.02442 -0.03363 -0.00156 0.14856 26 A10 -0.05316 -0.00462 -0.00099 0.15208 27 A11 -0.01693 0.02644 -0.00265 0.16724 28 A12 0.00942 0.00745 0.00010 0.29768 29 A13 -0.10957 0.08320 0.00195 0.34173 30 A14 0.00167 0.02099 0.00063 0.36163 31 A15 -0.03800 0.01123 0.00004 0.38051 32 A16 0.01572 -0.02900 0.00015 0.38202 33 A17 0.03774 -0.03494 0.00003 0.38235 34 A18 0.02398 0.00370 -0.00069 0.38511 35 A19 0.00533 -0.00645 -0.00032 0.38737 36 A20 0.00700 -0.00384 0.00008 0.38757 37 A21 -0.01220 0.01048 -0.00026 0.38929 38 A22 -0.01323 0.02452 -0.00038 0.38935 39 A23 -0.03950 0.03383 0.00091 0.41253 40 A24 -0.02463 -0.00331 -0.00286 0.43704 41 A25 0.10655 -0.09693 0.00505 0.44493 42 A26 0.05431 -0.00503 -0.00639 0.53119 43 A27 0.01953 -0.01493 0.000001000.00000 44 A28 0.10839 -0.08350 0.000001000.00000 45 A29 -0.00090 -0.01596 0.000001000.00000 46 A30 0.03858 -0.00587 0.000001000.00000 47 D1 0.17327 -0.10576 0.000001000.00000 48 D2 0.17030 -0.10492 0.000001000.00000 49 D3 -0.01896 0.01483 0.000001000.00000 50 D4 -0.02192 0.01567 0.000001000.00000 51 D5 0.05280 -0.04981 0.000001000.00000 52 D6 0.17275 -0.10103 0.000001000.00000 53 D7 -0.02209 0.02927 0.000001000.00000 54 D8 0.05176 -0.04942 0.000001000.00000 55 D9 0.17171 -0.10064 0.000001000.00000 56 D10 -0.02313 0.02967 0.000001000.00000 57 D11 -0.00329 0.00072 0.000001000.00000 58 D12 -0.00589 -0.00834 0.000001000.00000 59 D13 0.01466 0.00154 0.000001000.00000 60 D14 -0.00859 0.00063 0.000001000.00000 61 D15 -0.01119 -0.00843 0.000001000.00000 62 D16 0.00936 0.00145 0.000001000.00000 63 D17 -0.00774 0.01316 0.000001000.00000 64 D18 -0.01034 0.00409 0.000001000.00000 65 D19 0.01021 0.01397 0.000001000.00000 66 D20 -0.05543 0.04318 0.000001000.00000 67 D21 -0.05308 0.04025 0.000001000.00000 68 D22 0.00645 -0.02471 0.000001000.00000 69 D23 0.00880 -0.02764 0.000001000.00000 70 D24 -0.15782 0.09626 0.000001000.00000 71 D25 -0.15547 0.09334 0.000001000.00000 72 D26 0.00606 -0.01785 0.000001000.00000 73 D27 -0.15804 0.09264 0.000001000.00000 74 D28 0.00782 -0.01800 0.000001000.00000 75 D29 -0.15628 0.09249 0.000001000.00000 76 D30 0.05730 -0.04930 0.000001000.00000 77 D31 0.05434 -0.04846 0.000001000.00000 78 D32 0.00546 -0.00798 0.000001000.00000 79 D33 -0.00150 -0.01268 0.000001000.00000 80 D34 0.01830 -0.00470 0.000001000.00000 81 D35 -0.00510 -0.00437 0.000001000.00000 82 D36 -0.01207 -0.00908 0.000001000.00000 83 D37 0.00774 -0.00109 0.000001000.00000 84 D38 -0.00341 0.00662 0.000001000.00000 85 D39 -0.01038 0.00191 0.000001000.00000 86 D40 0.00943 0.00989 0.000001000.00000 87 D41 -0.05377 0.04325 0.000001000.00000 88 D42 -0.05200 0.04310 0.000001000.00000 RFO step: Lambda0=5.253787904D-06 Lambda=-5.89238892D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02485794 RMS(Int)= 0.00028579 Iteration 2 RMS(Cart)= 0.00033020 RMS(Int)= 0.00007992 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62376 -0.00348 0.00000 -0.00803 -0.00802 2.61574 R2 2.02994 0.00011 0.00000 -0.00004 -0.00004 2.02989 R3 2.03015 -0.00042 0.00000 -0.00016 -0.00016 2.02999 R4 2.60461 0.00122 0.00000 0.00787 0.00784 2.61245 R5 2.03805 -0.00227 0.00000 -0.00302 -0.00302 2.03504 R6 3.98107 0.00508 0.00000 0.01147 0.01146 3.99253 R7 2.02886 0.00015 0.00000 0.00017 0.00017 2.02903 R8 2.03112 -0.00051 0.00000 -0.00039 -0.00039 2.03073 R9 2.61970 -0.00323 0.00000 -0.00530 -0.00527 2.61443 R10 2.03026 -0.00053 0.00000 -0.00061 -0.00061 2.02965 R11 2.03058 0.00004 0.00000 -0.00009 -0.00009 2.03049 R12 2.60644 0.00248 0.00000 0.00527 0.00525 2.61169 R13 2.03698 -0.00097 0.00000 -0.00042 -0.00042 2.03655 R14 2.03112 -0.00016 0.00000 -0.00056 -0.00056 2.03056 R15 2.02969 0.00003 0.00000 -0.00007 -0.00007 2.02962 R16 3.98581 0.00296 0.00000 0.00588 0.00589 3.99170 A1 2.07775 0.00057 0.00000 0.01220 0.01216 2.08990 A2 2.07311 -0.00044 0.00000 -0.00645 -0.00639 2.06672 A3 2.00224 -0.00028 0.00000 -0.00344 -0.00341 1.99884 A4 2.09715 0.00150 0.00000 -0.00128 -0.00141 2.09573 A5 2.06646 -0.00092 0.00000 0.00081 0.00087 2.06734 A6 2.06554 -0.00081 0.00000 0.00025 0.00029 2.06584 A7 1.80099 0.00030 0.00000 0.00738 0.00712 1.80811 A8 2.11116 0.00016 0.00000 -0.00243 -0.00243 2.10873 A9 2.06896 -0.00158 0.00000 -0.01100 -0.01116 2.05779 A10 1.74693 0.00002 0.00000 -0.00019 -0.00005 1.74689 A11 1.58617 0.00183 0.00000 0.01729 0.01744 1.60361 A12 1.99743 0.00041 0.00000 0.00186 0.00173 1.99916 A13 1.81503 -0.00065 0.00000 -0.00929 -0.00951 1.80552 A14 1.59221 0.00000 0.00000 0.02010 0.02014 1.61235 A15 1.76472 0.00156 0.00000 -0.00465 -0.00451 1.76021 A16 2.09802 -0.00036 0.00000 -0.00732 -0.00725 2.09077 A17 2.06340 -0.00008 0.00000 0.00444 0.00442 2.06783 A18 1.99942 -0.00001 0.00000 -0.00010 -0.00012 1.99930 A19 2.13152 0.00029 0.00000 -0.00198 -0.00211 2.12941 A20 2.04216 -0.00021 0.00000 0.00176 0.00182 2.04398 A21 2.04201 -0.00016 0.00000 0.00117 0.00122 2.04323 A22 2.07369 -0.00022 0.00000 0.00364 0.00360 2.07729 A23 2.08643 -0.00001 0.00000 0.00026 0.00032 2.08676 A24 2.00091 0.00000 0.00000 -0.00085 -0.00087 2.00004 A25 1.82272 -0.00074 0.00000 -0.00681 -0.00700 1.81573 A26 1.78219 0.00026 0.00000 -0.01245 -0.01226 1.76993 A27 1.57909 0.00074 0.00000 0.01429 0.01432 1.59341 A28 1.79307 0.00108 0.00000 0.00671 0.00646 1.79953 A29 1.62348 -0.00038 0.00000 0.00429 0.00433 1.62781 A30 1.75480 -0.00032 0.00000 -0.01702 -0.01692 1.73788 D1 3.06174 -0.00069 0.00000 0.00360 0.00347 3.06520 D2 0.27291 0.00020 0.00000 0.00423 0.00417 0.27708 D3 -0.63309 -0.00108 0.00000 0.00702 0.00699 -0.62610 D4 2.86128 -0.00019 0.00000 0.00765 0.00769 2.86896 D5 -1.18363 0.00007 0.00000 0.01104 0.01113 -1.17250 D6 -3.11250 -0.00025 0.00000 0.00706 0.00717 -3.10533 D7 0.53312 0.00191 0.00000 0.03230 0.03223 0.56535 D8 1.60538 -0.00084 0.00000 0.01052 0.01055 1.61593 D9 -0.32349 -0.00116 0.00000 0.00654 0.00658 -0.31691 D10 -2.96105 0.00100 0.00000 0.03178 0.03165 -2.92941 D11 0.12633 -0.00106 0.00000 -0.03786 -0.03782 0.08850 D12 2.24864 -0.00156 0.00000 -0.04103 -0.04103 2.20761 D13 -2.02162 -0.00138 0.00000 -0.03710 -0.03710 -2.05872 D14 2.31389 -0.00077 0.00000 -0.03776 -0.03776 2.27613 D15 -1.84698 -0.00126 0.00000 -0.04093 -0.04097 -1.88795 D16 0.16594 -0.00109 0.00000 -0.03701 -0.03703 0.12891 D17 -1.96163 0.00003 0.00000 -0.03236 -0.03237 -1.99400 D18 0.16068 -0.00047 0.00000 -0.03553 -0.03558 0.12511 D19 2.17360 -0.00030 0.00000 -0.03161 -0.03164 2.14196 D20 1.06286 -0.00104 0.00000 0.02145 0.02136 1.08422 D21 -1.68045 -0.00080 0.00000 0.01846 0.01843 -1.66202 D22 -0.67939 -0.00050 0.00000 0.00561 0.00560 -0.67380 D23 2.86048 -0.00026 0.00000 0.00262 0.00267 2.86315 D24 3.00103 0.00041 0.00000 0.01160 0.01151 3.01254 D25 0.25772 0.00065 0.00000 0.00861 0.00857 0.26630 D26 0.60259 0.00010 0.00000 0.01643 0.01643 0.61902 D27 -3.07689 -0.00037 0.00000 0.02235 0.02241 -3.05448 D28 -2.93725 -0.00015 0.00000 0.01954 0.01949 -2.91776 D29 -0.33355 -0.00061 0.00000 0.02546 0.02547 -0.30808 D30 1.08946 -0.00079 0.00000 0.01778 0.01768 1.10714 D31 -1.69937 0.00010 0.00000 0.01841 0.01838 -1.68099 D32 0.08313 -0.00001 0.00000 -0.03507 -0.03506 0.04807 D33 -2.01904 0.00012 0.00000 -0.04143 -0.04141 -2.06046 D34 2.24382 0.00026 0.00000 -0.03902 -0.03901 2.20480 D35 -2.09173 -0.00045 0.00000 -0.04003 -0.04009 -2.13181 D36 2.08929 -0.00032 0.00000 -0.04639 -0.04644 2.04284 D37 0.06896 -0.00018 0.00000 -0.04399 -0.04404 0.02492 D38 2.17672 -0.00036 0.00000 -0.03856 -0.03857 2.13815 D39 0.07455 -0.00023 0.00000 -0.04492 -0.04492 0.02963 D40 -1.94578 -0.00010 0.00000 -0.04252 -0.04252 -1.98830 D41 -1.15522 -0.00003 0.00000 0.00606 0.00611 -1.14911 D42 1.58812 -0.00028 0.00000 0.00918 0.00917 1.59729 Item Value Threshold Converged? Maximum Force 0.005077 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.081613 0.001800 NO RMS Displacement 0.024864 0.001200 NO Predicted change in Energy=-3.038042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587957 1.813255 -0.753684 2 6 0 -0.707385 1.712385 0.309518 3 6 0 0.452153 0.970720 0.180790 4 6 0 -0.246051 -1.014888 -0.002550 5 6 0 -1.621124 -0.869507 -0.048352 6 6 0 -2.250349 -0.168990 -1.059989 7 1 0 -2.520167 2.331509 -0.626224 8 1 0 -1.073393 1.921780 1.300425 9 1 0 -2.157706 -0.978513 0.879889 10 1 0 -1.847152 -0.215230 -2.054925 11 1 0 -3.311822 -0.011625 -1.014712 12 1 0 -1.185156 1.858261 -1.748512 13 1 0 1.127208 0.857111 1.007994 14 1 0 0.920224 0.932896 -0.785789 15 1 0 0.304515 -1.172052 -0.911258 16 1 0 0.192815 -1.464934 0.868878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384190 0.000000 3 C 2.396906 1.382450 0.000000 4 C 3.219209 2.783565 2.112757 0.000000 5 C 2.774131 2.762092 2.781621 1.383495 0.000000 6 C 2.112316 2.792106 3.184649 2.418870 1.382049 7 H 1.074173 2.131925 3.367151 4.093769 3.374718 8 H 2.120358 1.076896 2.117874 3.317568 3.148093 9 H 3.284378 3.109611 3.331608 2.105813 1.077698 10 H 2.423873 3.256587 3.419313 2.723090 2.122617 11 H 2.523892 3.392475 4.069611 3.380823 2.127974 12 H 1.074224 2.117790 2.681552 3.490743 3.243660 13 H 3.374884 2.141283 1.073719 2.532078 3.413268 14 H 2.658390 2.111021 1.074614 2.401567 3.201705 15 H 3.538127 3.291537 2.409531 1.074045 2.131719 16 H 4.068216 3.349418 2.544234 1.074491 2.118069 6 7 8 9 10 6 C 0.000000 7 H 2.552146 0.000000 8 H 3.365724 2.443974 0.000000 9 H 2.104052 3.654586 3.124785 0.000000 10 H 1.074525 2.996668 4.052639 3.048307 0.000000 11 H 1.074029 2.503581 3.756125 2.419993 1.807971 12 H 2.391327 1.807138 3.051646 3.987684 2.198065 13 H 4.091128 4.260031 2.462048 3.765180 4.402068 14 H 3.367769 3.717239 3.050359 3.987683 3.253808 15 H 2.748743 4.509436 4.044993 3.050934 2.617853 16 H 3.371802 4.899855 3.641338 2.400349 3.777810 11 12 13 14 15 11 H 0.000000 12 H 2.925345 0.000000 13 H 4.954899 3.734656 0.000000 14 H 4.342204 2.493143 1.807275 0.000000 15 H 3.799367 3.478924 2.911675 2.196736 0.000000 16 H 4.235859 4.448950 2.506857 3.002771 1.807523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112083 1.157075 0.152213 2 6 0 -1.380373 -0.072608 -0.423878 3 6 0 -0.995657 -1.236154 0.215904 4 6 0 1.114789 -1.167638 0.144726 5 6 0 1.377922 0.071615 -0.411215 6 6 0 0.997575 1.247581 0.207250 7 1 0 -1.349611 2.058669 -0.381226 8 1 0 -1.576800 -0.111517 -1.481993 9 1 0 1.540275 0.107765 -1.476001 10 1 0 1.028392 1.306126 1.279736 11 1 0 1.149374 2.184146 -0.296082 12 1 0 -1.168015 1.243733 1.221474 13 1 0 -1.168055 -2.194996 -0.235509 14 1 0 -0.994509 -1.242407 1.290499 15 1 0 1.199727 -1.305089 1.206548 16 1 0 1.326189 -2.045660 -0.437442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5424668 3.8191084 2.4107775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5489332412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602179973 A.U. after 13 cycles Convg = 0.1514D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083271 0.001382910 0.001455722 2 6 0.002899457 0.002526464 -0.002757791 3 6 -0.000039220 0.000679419 0.000804588 4 6 -0.001751053 -0.002058585 0.002159041 5 6 -0.000520129 -0.001301564 -0.000623114 6 6 -0.001588259 -0.001405492 0.001007834 7 1 0.000190282 0.000259487 0.000189486 8 1 -0.000174971 -0.001235457 -0.000885757 9 1 0.000647388 0.000822637 -0.000500490 10 1 0.000608057 0.000718722 0.000163474 11 1 -0.000288775 -0.001589298 -0.000396662 12 1 -0.000105956 -0.000029974 -0.000085699 13 1 -0.000739809 0.001073600 0.000790793 14 1 0.000709044 0.000185829 0.000301247 15 1 -0.000513742 0.001351430 -0.000631749 16 1 0.000584416 -0.001380129 -0.000990923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899457 RMS 0.001150848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002772907 RMS 0.000714508 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 Eigenvalues --- -0.20664 0.00084 0.01187 0.01775 0.01997 Eigenvalues --- 0.02143 0.02255 0.02835 0.02877 0.03109 Eigenvalues --- 0.03445 0.03839 0.05024 0.05471 0.05677 Eigenvalues --- 0.05896 0.06393 0.06719 0.06926 0.07449 Eigenvalues --- 0.08074 0.09099 0.09771 0.12185 0.14814 Eigenvalues --- 0.15155 0.16740 0.29772 0.32473 0.36166 Eigenvalues --- 0.38051 0.38202 0.38236 0.38512 0.38737 Eigenvalues --- 0.38757 0.38929 0.38936 0.41292 0.42362 Eigenvalues --- 0.44067 0.500121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R9 1 0.57136 -0.56840 -0.22994 0.22813 -0.22573 R12 D1 D2 D9 D6 1 0.22460 0.10556 0.10389 0.10159 0.10123 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 0.22813 0.00016 -0.20664 2 R2 0.00417 -0.00195 -0.00108 0.00084 3 R3 0.00347 -0.00345 0.00092 0.01187 4 R4 -0.06411 -0.22994 -0.00035 0.01775 5 R5 0.00000 -0.00025 -0.00031 0.01997 6 R6 0.57901 0.57136 -0.00027 0.02143 7 R7 -0.00417 0.00190 0.00003 0.02255 8 R8 -0.00346 0.00338 0.00001 0.02835 9 R9 -0.06499 -0.22573 -0.00023 0.02877 10 R10 -0.00346 0.00364 0.00006 0.03109 11 R11 -0.00417 0.00177 0.00041 0.03445 12 R12 0.06450 0.22460 0.00001 0.03839 13 R13 0.00000 -0.00039 -0.00093 0.05024 14 R14 0.00347 -0.00356 -0.00006 0.05471 15 R15 0.00418 -0.00195 0.00015 0.05677 16 R16 -0.57878 -0.56840 0.00030 0.05896 17 A1 -0.05381 -0.03579 0.00027 0.06393 18 A2 -0.02992 -0.03265 -0.00013 0.06719 19 A3 -0.01209 0.00686 0.00006 0.06926 20 A4 -0.00391 -0.00024 -0.00025 0.07449 21 A5 -0.00829 -0.00300 0.00027 0.08074 22 A6 0.01219 0.00355 -0.00074 0.09099 23 A7 -0.10733 -0.10050 -0.00003 0.09771 24 A8 0.05358 0.03419 0.00001 0.12185 25 A9 0.02722 0.03537 -0.00069 0.14814 26 A10 -0.05297 0.00520 -0.00096 0.15155 27 A11 -0.01852 -0.02762 -0.00043 0.16740 28 A12 0.01103 -0.00655 -0.00004 0.29772 29 A13 -0.10880 -0.08335 0.00371 0.32473 30 A14 0.00089 -0.02128 0.00014 0.36166 31 A15 -0.03818 -0.01132 -0.00002 0.38051 32 A16 0.01614 0.02989 0.00000 0.38202 33 A17 0.03758 0.03456 0.00001 0.38236 34 A18 0.02460 -0.00324 0.00003 0.38512 35 A19 0.00385 0.00603 0.00006 0.38737 36 A20 0.00793 0.00424 0.00002 0.38757 37 A21 -0.01170 -0.01028 0.00006 0.38929 38 A22 -0.01422 -0.02515 0.00007 0.38936 39 A23 -0.03791 -0.03322 0.00001 0.41292 40 A24 -0.02433 0.00386 -0.00329 0.42362 41 A25 0.10646 0.09709 0.00041 0.44067 42 A26 0.05372 0.00330 -0.00378 0.50012 43 A27 0.01949 0.01461 0.000001000.00000 44 A28 0.10911 0.08341 0.000001000.00000 45 A29 -0.00111 0.01591 0.000001000.00000 46 A30 0.03782 0.00623 0.000001000.00000 47 D1 0.17321 0.10556 0.000001000.00000 48 D2 0.17078 0.10389 0.000001000.00000 49 D3 -0.01941 -0.01379 0.000001000.00000 50 D4 -0.02184 -0.01546 0.000001000.00000 51 D5 0.05412 0.05103 0.000001000.00000 52 D6 0.17327 0.10123 0.000001000.00000 53 D7 -0.02064 -0.02780 0.000001000.00000 54 D8 0.05247 0.05139 0.000001000.00000 55 D9 0.17162 0.10159 0.000001000.00000 56 D10 -0.02229 -0.02744 0.000001000.00000 57 D11 -0.00177 -0.00072 0.000001000.00000 58 D12 -0.00580 0.00783 0.000001000.00000 59 D13 0.01443 -0.00200 0.000001000.00000 60 D14 -0.00703 -0.00007 0.000001000.00000 61 D15 -0.01106 0.00848 0.000001000.00000 62 D16 0.00916 -0.00136 0.000001000.00000 63 D17 -0.00607 -0.01202 0.000001000.00000 64 D18 -0.01010 -0.00347 0.000001000.00000 65 D19 0.01013 -0.01330 0.000001000.00000 66 D20 -0.05584 -0.04262 0.000001000.00000 67 D21 -0.05349 -0.04025 0.000001000.00000 68 D22 0.00573 0.02484 0.000001000.00000 69 D23 0.00808 0.02720 0.000001000.00000 70 D24 -0.15817 -0.09638 0.000001000.00000 71 D25 -0.15582 -0.09402 0.000001000.00000 72 D26 0.00622 0.01790 0.000001000.00000 73 D27 -0.15843 -0.09320 0.000001000.00000 74 D28 0.00806 0.01863 0.000001000.00000 75 D29 -0.15659 -0.09247 0.000001000.00000 76 D30 0.05623 0.04960 0.000001000.00000 77 D31 0.05379 0.04794 0.000001000.00000 78 D32 0.00423 0.00586 0.000001000.00000 79 D33 -0.00294 0.01022 0.000001000.00000 80 D34 0.01676 0.00196 0.000001000.00000 81 D35 -0.00456 0.00341 0.000001000.00000 82 D36 -0.01173 0.00777 0.000001000.00000 83 D37 0.00798 -0.00049 0.000001000.00000 84 D38 -0.00318 -0.00745 0.000001000.00000 85 D39 -0.01035 -0.00309 0.000001000.00000 86 D40 0.00936 -0.01135 0.000001000.00000 87 D41 -0.05430 -0.04343 0.000001000.00000 88 D42 -0.05246 -0.04270 0.000001000.00000 RFO step: Lambda0=1.282455161D-07 Lambda=-8.95213276D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.03783549 RMS(Int)= 0.00060388 Iteration 2 RMS(Cart)= 0.00076463 RMS(Int)= 0.00016576 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61574 -0.00051 0.00000 -0.00232 -0.00234 2.61340 R2 2.02989 -0.00002 0.00000 -0.00090 -0.00090 2.02900 R3 2.02999 0.00004 0.00000 0.00009 0.00009 2.03008 R4 2.61245 -0.00112 0.00000 -0.00368 -0.00366 2.60879 R5 2.03504 -0.00100 0.00000 0.00053 0.00053 2.03557 R6 3.99253 0.00277 0.00000 -0.01152 -0.01151 3.98102 R7 2.02903 0.00003 0.00000 0.00016 0.00016 2.02919 R8 2.03073 0.00003 0.00000 -0.00026 -0.00026 2.03046 R9 2.61443 -0.00032 0.00000 0.00329 0.00328 2.61770 R10 2.02965 0.00007 0.00000 0.00067 0.00067 2.03032 R11 2.03049 0.00001 0.00000 -0.00037 -0.00037 2.03013 R12 2.61169 -0.00054 0.00000 0.00151 0.00153 2.61322 R13 2.03655 -0.00084 0.00000 0.00192 0.00192 2.03848 R14 2.03056 0.00005 0.00000 0.00001 0.00001 2.03057 R15 2.02962 0.00004 0.00000 0.00067 0.00067 2.03029 R16 3.99170 0.00266 0.00000 -0.00836 -0.00837 3.98333 A1 2.08990 -0.00003 0.00000 0.01222 0.01218 2.10208 A2 2.06672 -0.00008 0.00000 0.00694 0.00686 2.07358 A3 1.99884 0.00003 0.00000 -0.00362 -0.00394 1.99490 A4 2.09573 0.00164 0.00000 0.00549 0.00517 2.10090 A5 2.06734 -0.00103 0.00000 -0.00607 -0.00596 2.06138 A6 2.06584 -0.00082 0.00000 -0.00291 -0.00281 2.06303 A7 1.80811 -0.00019 0.00000 0.00010 -0.00045 1.80767 A8 2.10873 -0.00043 0.00000 -0.00653 -0.00645 2.10227 A9 2.05779 -0.00010 0.00000 0.00830 0.00835 2.06615 A10 1.74689 0.00092 0.00000 0.00301 0.00329 1.75018 A11 1.60361 0.00002 0.00000 -0.00201 -0.00189 1.60172 A12 1.99916 0.00017 0.00000 -0.00210 -0.00213 1.99703 A13 1.80552 0.00039 0.00000 0.00455 0.00394 1.80946 A14 1.61235 -0.00115 0.00000 -0.00073 -0.00053 1.61181 A15 1.76021 0.00098 0.00000 -0.00148 -0.00125 1.75896 A16 2.09077 -0.00003 0.00000 -0.00874 -0.00870 2.08207 A17 2.06783 -0.00014 0.00000 0.00525 0.00536 2.07319 A18 1.99930 0.00005 0.00000 0.00190 0.00185 2.00115 A19 2.12941 0.00089 0.00000 -0.00412 -0.00440 2.12501 A20 2.04398 -0.00054 0.00000 0.00119 0.00127 2.04525 A21 2.04323 -0.00041 0.00000 0.00205 0.00218 2.04541 A22 2.07729 0.00025 0.00000 -0.00080 -0.00081 2.07648 A23 2.08676 -0.00063 0.00000 -0.01459 -0.01470 2.07205 A24 2.00004 0.00012 0.00000 0.00170 0.00148 2.00153 A25 1.81573 0.00002 0.00000 0.00042 -0.00006 1.81567 A26 1.76993 0.00034 0.00000 -0.02493 -0.02461 1.74532 A27 1.59341 -0.00019 0.00000 -0.00612 -0.00601 1.58740 A28 1.79953 0.00016 0.00000 0.00163 0.00121 1.80073 A29 1.62781 -0.00117 0.00000 -0.00058 -0.00052 1.62729 A30 1.73788 0.00153 0.00000 0.02678 0.02713 1.76502 D1 3.06520 -0.00025 0.00000 0.00285 0.00262 3.06782 D2 0.27708 0.00058 0.00000 0.01446 0.01434 0.29142 D3 -0.62610 -0.00043 0.00000 0.03238 0.03241 -0.59369 D4 2.86896 0.00040 0.00000 0.04399 0.04414 2.91310 D5 -1.17250 0.00095 0.00000 0.02947 0.02965 -1.14284 D6 -3.10533 0.00014 0.00000 0.02877 0.02895 -3.07638 D7 0.56535 0.00083 0.00000 0.02994 0.02996 0.59531 D8 1.61593 0.00008 0.00000 0.01725 0.01729 1.63321 D9 -0.31691 -0.00073 0.00000 0.01654 0.01659 -0.30032 D10 -2.92941 -0.00004 0.00000 0.01771 0.01759 -2.91182 D11 0.08850 -0.00035 0.00000 -0.06070 -0.06069 0.02782 D12 2.20761 -0.00066 0.00000 -0.06918 -0.06919 2.13842 D13 -2.05872 -0.00074 0.00000 -0.06761 -0.06758 -2.12630 D14 2.27613 -0.00051 0.00000 -0.06658 -0.06657 2.20956 D15 -1.88795 -0.00082 0.00000 -0.07506 -0.07508 -1.96302 D16 0.12891 -0.00091 0.00000 -0.07348 -0.07347 0.05543 D17 -1.99400 -0.00022 0.00000 -0.06878 -0.06876 -2.06277 D18 0.12511 -0.00053 0.00000 -0.07727 -0.07727 0.04784 D19 2.14196 -0.00061 0.00000 -0.07569 -0.07566 2.06630 D20 1.08422 -0.00085 0.00000 0.02867 0.02855 1.11277 D21 -1.66202 -0.00058 0.00000 0.03066 0.03067 -1.63136 D22 -0.67380 0.00031 0.00000 0.02978 0.02981 -0.64399 D23 2.86315 0.00058 0.00000 0.03177 0.03192 2.89507 D24 3.01254 0.00054 0.00000 0.03231 0.03215 3.04469 D25 0.26630 0.00082 0.00000 0.03429 0.03427 0.30056 D26 0.61902 -0.00010 0.00000 0.02844 0.02846 0.64748 D27 -3.05448 -0.00061 0.00000 0.00078 0.00105 -3.05343 D28 -2.91776 -0.00040 0.00000 0.02627 0.02615 -2.89161 D29 -0.30808 -0.00091 0.00000 -0.00139 -0.00126 -0.30934 D30 1.10714 -0.00067 0.00000 0.02774 0.02757 1.13471 D31 -1.68099 0.00016 0.00000 0.03934 0.03930 -1.64169 D32 0.04807 0.00024 0.00000 -0.05187 -0.05185 -0.00378 D33 -2.06046 0.00030 0.00000 -0.05120 -0.05109 -2.11155 D34 2.20480 0.00021 0.00000 -0.05667 -0.05660 2.14820 D35 -2.13181 0.00012 0.00000 -0.05455 -0.05455 -2.18637 D36 2.04284 0.00018 0.00000 -0.05387 -0.05380 1.98905 D37 0.02492 0.00009 0.00000 -0.05935 -0.05930 -0.03438 D38 2.13815 0.00010 0.00000 -0.04639 -0.04650 2.09166 D39 0.02963 0.00016 0.00000 -0.04572 -0.04574 -0.01611 D40 -1.98830 0.00007 0.00000 -0.05119 -0.05125 -2.03954 D41 -1.14911 0.00111 0.00000 0.02841 0.02863 -1.12048 D42 1.59729 0.00081 0.00000 0.02624 0.02632 1.62361 Item Value Threshold Converged? Maximum Force 0.002773 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.104201 0.001800 NO RMS Displacement 0.037816 0.001200 NO Predicted change in Energy=-3.670606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567162 1.808432 -0.774144 2 6 0 -0.706501 1.714526 0.304282 3 6 0 0.453473 0.972094 0.209021 4 6 0 -0.241457 -1.002471 -0.028051 5 6 0 -1.619761 -0.864958 -0.043107 6 6 0 -2.270050 -0.160949 -1.039997 7 1 0 -2.501625 2.328880 -0.680644 8 1 0 -1.098089 1.923361 1.285789 9 1 0 -2.136824 -0.980304 0.896557 10 1 0 -1.899711 -0.222146 -2.046832 11 1 0 -3.331476 -0.014786 -0.960548 12 1 0 -1.155171 1.814407 -1.766259 13 1 0 1.092533 0.849041 1.063135 14 1 0 0.964016 0.941311 -0.735910 15 1 0 0.284975 -1.123238 -0.956823 16 1 0 0.221485 -1.481022 0.815030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382952 0.000000 3 C 2.397715 1.380514 0.000000 4 C 3.196142 2.776469 2.106664 0.000000 5 C 2.772038 2.758344 2.781479 1.385229 0.000000 6 C 2.107888 2.787325 3.203343 2.418136 1.382857 7 H 1.073699 2.137750 3.371197 4.078251 3.374127 8 H 2.115789 1.077177 2.114635 3.319711 3.132543 9 H 3.300425 3.107849 3.315750 2.108982 1.078716 10 H 2.419416 3.271420 3.471679 2.726571 2.122850 11 H 2.543949 3.388335 4.082605 3.375394 2.120013 12 H 1.074274 2.120948 2.683088 3.433809 3.219331 13 H 3.371943 2.135754 1.073802 2.529488 3.393833 14 H 2.675859 2.114353 1.074475 2.394267 3.227768 15 H 3.472531 3.259803 2.403747 1.074398 2.128287 16 H 4.067583 3.366533 2.537487 1.074296 2.122762 6 7 8 9 10 6 C 0.000000 7 H 2.526264 0.000000 8 H 3.335734 2.449738 0.000000 9 H 2.106972 3.683929 3.108334 0.000000 10 H 1.074529 2.955758 4.043781 3.048699 0.000000 11 H 1.074385 2.501953 3.713551 2.410032 1.809134 12 H 2.381689 1.804488 3.054525 3.983044 2.186461 13 H 4.092702 4.260124 2.450013 3.715239 4.446668 14 H 3.430252 3.733506 3.050240 3.996593 3.357541 15 H 2.731495 4.445056 4.027895 3.052959 2.602487 16 H 3.375124 4.916067 3.681400 2.412258 3.778160 11 12 13 14 15 11 H 0.000000 12 H 2.954898 0.000000 13 H 4.940986 3.740264 0.000000 14 H 4.406340 2.512941 1.805988 0.000000 15 H 3.782512 3.370307 2.936369 2.184550 0.000000 16 H 4.233917 4.406596 2.499894 2.970599 1.808729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005031 -1.238771 0.176912 2 6 0 1.379167 -0.049957 -0.422503 3 6 0 1.102896 1.156920 0.188188 4 6 0 -1.001698 1.248866 0.171909 5 6 0 -1.377336 0.050251 -0.412108 6 6 0 -1.101633 -1.167178 0.182993 7 1 0 1.158335 -2.174146 -0.327470 8 1 0 1.564439 -0.052918 -1.483623 9 1 0 -1.542127 0.051781 -1.478161 10 1 0 -1.162038 -1.249215 1.252682 11 1 0 -1.341285 -2.068554 -0.350289 12 1 0 1.023674 -1.306326 1.248898 13 1 0 1.338893 2.082081 -0.303170 14 1 0 1.129924 1.204337 1.261276 15 1 0 -1.049610 1.350813 1.240386 16 1 0 -1.158771 2.161367 -0.372868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5420399 3.8330786 2.4150031 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6958873142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602339224 A.U. after 14 cycles Convg = 0.5806D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001678679 0.000163475 -0.000318768 2 6 0.000000679 0.004257789 -0.002237145 3 6 0.001796768 -0.000898381 0.000688676 4 6 -0.003487745 -0.002735862 0.001572007 5 6 0.001998381 -0.001385062 -0.000196947 6 6 -0.001770093 -0.004251153 0.002112991 7 1 0.000719700 0.001397970 0.001244457 8 1 0.000112255 -0.000828389 -0.000950054 9 1 0.000978036 0.000534944 -0.001277376 10 1 0.000641688 0.001212976 0.000240473 11 1 -0.000108295 0.000107668 -0.001091514 12 1 0.000961855 0.001137925 0.000404330 13 1 -0.000406366 0.001348109 0.000592775 14 1 0.000218494 0.000388321 0.000133924 15 1 -0.000502345 0.000419100 -0.000213086 16 1 0.000525667 -0.000869430 -0.000704742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257789 RMS 0.001464295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003521245 RMS 0.000860716 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 23 24 25 Eigenvalues --- -0.20663 0.00166 0.01029 0.01716 0.01883 Eigenvalues --- 0.01986 0.02250 0.02785 0.02950 0.03102 Eigenvalues --- 0.03633 0.04250 0.04566 0.05557 0.05672 Eigenvalues --- 0.05915 0.06252 0.06726 0.06908 0.07371 Eigenvalues --- 0.07871 0.08994 0.09729 0.12154 0.14620 Eigenvalues --- 0.15068 0.16857 0.27664 0.29781 0.36172 Eigenvalues --- 0.38050 0.38202 0.38236 0.38509 0.38738 Eigenvalues --- 0.38758 0.38929 0.38935 0.39782 0.41371 Eigenvalues --- 0.44112 0.482961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R9 1 0.57087 -0.56888 -0.22947 0.22872 -0.22617 R12 D1 D2 D9 D6 1 0.22406 0.10673 0.10464 0.10163 0.10079 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.22872 -0.00012 -0.20663 2 R2 0.00417 -0.00194 -0.00089 0.00166 3 R3 0.00346 -0.00342 0.00204 0.01029 4 R4 -0.06412 -0.22947 -0.00056 0.01716 5 R5 0.00000 -0.00018 0.00103 0.01883 6 R6 0.57881 0.57087 -0.00109 0.01986 7 R7 -0.00418 0.00187 -0.00007 0.02250 8 R8 -0.00347 0.00345 0.00009 0.02785 9 R9 -0.06501 -0.22617 0.00062 0.02950 10 R10 -0.00347 0.00360 -0.00011 0.03102 11 R11 -0.00418 0.00181 -0.00109 0.03633 12 R12 0.06450 0.22406 -0.00149 0.04250 13 R13 0.00000 -0.00050 -0.00130 0.04566 14 R14 0.00346 -0.00356 0.00048 0.05557 15 R15 0.00417 -0.00196 0.00005 0.05672 16 R16 -0.57914 -0.56888 0.00005 0.05915 17 A1 -0.05204 -0.03501 -0.00123 0.06252 18 A2 -0.02759 -0.03166 -0.00008 0.06726 19 A3 -0.00995 0.00829 -0.00033 0.06908 20 A4 -0.00022 0.00272 -0.00013 0.07371 21 A5 -0.01002 -0.00413 -0.00053 0.07871 22 A6 0.01025 0.00197 0.00043 0.08994 23 A7 -0.10657 -0.09867 -0.00051 0.09729 24 A8 0.05259 0.03420 -0.00003 0.12154 25 A9 0.02818 0.03522 -0.00190 0.14620 26 A10 -0.05345 0.00445 0.00023 0.15068 27 A11 -0.01855 -0.02806 0.00118 0.16857 28 A12 0.01102 -0.00663 0.00493 0.27664 29 A13 -0.10924 -0.08510 0.00012 0.29781 30 A14 0.00068 -0.01962 -0.00005 0.36172 31 A15 -0.03787 -0.01213 -0.00004 0.38050 32 A16 0.01529 0.03026 -0.00005 0.38202 33 A17 0.03896 0.03481 0.00006 0.38236 34 A18 0.02469 -0.00305 -0.00024 0.38509 35 A19 0.00017 0.00298 -0.00031 0.38738 36 A20 0.00961 0.00562 -0.00005 0.38758 37 A21 -0.00986 -0.00890 -0.00001 0.38929 38 A22 -0.01589 -0.02595 0.00004 0.38935 39 A23 -0.03952 -0.03387 -0.00318 0.39782 40 A24 -0.02550 0.00284 0.00152 0.41371 41 A25 0.10712 0.09869 -0.00185 0.44112 42 A26 0.05280 0.00312 -0.00202 0.48296 43 A27 0.01795 0.01359 0.000001000.00000 44 A28 0.10905 0.08213 0.000001000.00000 45 A29 -0.00057 0.01746 0.000001000.00000 46 A30 0.03850 0.00529 0.000001000.00000 47 D1 0.17368 0.10673 0.000001000.00000 48 D2 0.17156 0.10464 0.000001000.00000 49 D3 -0.02065 -0.01569 0.000001000.00000 50 D4 -0.02277 -0.01777 0.000001000.00000 51 D5 0.05504 0.05176 0.000001000.00000 52 D6 0.17363 0.10079 0.000001000.00000 53 D7 -0.02022 -0.02775 0.000001000.00000 54 D8 0.05301 0.05260 0.000001000.00000 55 D9 0.17160 0.10163 0.000001000.00000 56 D10 -0.02225 -0.02691 0.000001000.00000 57 D11 0.00021 0.00061 0.000001000.00000 58 D12 -0.00472 0.00977 0.000001000.00000 59 D13 0.01561 0.00045 0.000001000.00000 60 D14 -0.00607 0.00159 0.000001000.00000 61 D15 -0.01101 0.01075 0.000001000.00000 62 D16 0.00932 0.00143 0.000001000.00000 63 D17 -0.00518 -0.01069 0.000001000.00000 64 D18 -0.01011 -0.00153 0.000001000.00000 65 D19 0.01022 -0.01085 0.000001000.00000 66 D20 -0.05556 -0.04154 0.000001000.00000 67 D21 -0.05320 -0.03871 0.000001000.00000 68 D22 0.00559 0.02379 0.000001000.00000 69 D23 0.00795 0.02662 0.000001000.00000 70 D24 -0.15824 -0.09801 0.000001000.00000 71 D25 -0.15587 -0.09519 0.000001000.00000 72 D26 0.00582 0.01752 0.000001000.00000 73 D27 -0.15740 -0.09089 0.000001000.00000 74 D28 0.00766 0.01783 0.000001000.00000 75 D29 -0.15556 -0.09058 0.000001000.00000 76 D30 0.05524 0.04859 0.000001000.00000 77 D31 0.05312 0.04650 0.000001000.00000 78 D32 0.00126 0.00325 0.000001000.00000 79 D33 -0.00429 0.00824 0.000001000.00000 80 D34 0.01604 0.00018 0.000001000.00000 81 D35 -0.00587 0.00195 0.000001000.00000 82 D36 -0.01143 0.00694 0.000001000.00000 83 D37 0.00891 -0.00113 0.000001000.00000 84 D38 -0.00463 -0.00956 0.000001000.00000 85 D39 -0.01018 -0.00458 0.000001000.00000 86 D40 0.01015 -0.01264 0.000001000.00000 87 D41 -0.05462 -0.04449 0.000001000.00000 88 D42 -0.05278 -0.04419 0.000001000.00000 RFO step: Lambda0=7.552739871D-08 Lambda=-1.11836899D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.03175062 RMS(Int)= 0.00070283 Iteration 2 RMS(Cart)= 0.00071533 RMS(Int)= 0.00023029 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00023029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61340 -0.00105 0.00000 -0.00290 -0.00289 2.61051 R2 2.02900 0.00016 0.00000 0.00169 0.00169 2.03069 R3 2.03008 0.00000 0.00000 0.00042 0.00042 2.03050 R4 2.60879 0.00152 0.00000 0.01029 0.01025 2.61905 R5 2.03557 -0.00107 0.00000 0.00086 0.00086 2.03643 R6 3.98102 0.00352 0.00000 0.01579 0.01577 3.99679 R7 2.02919 0.00008 0.00000 0.00109 0.00109 2.03028 R8 2.03046 -0.00003 0.00000 -0.00148 -0.00148 2.02898 R9 2.61770 -0.00219 0.00000 -0.00958 -0.00955 2.60815 R10 2.03032 -0.00011 0.00000 0.00058 0.00058 2.03090 R11 2.03013 0.00006 0.00000 -0.00121 -0.00121 2.02891 R12 2.61322 0.00003 0.00000 0.00359 0.00359 2.61681 R13 2.03848 -0.00164 0.00000 -0.00460 -0.00460 2.03388 R14 2.03057 -0.00007 0.00000 -0.00006 -0.00006 2.03051 R15 2.03029 0.00004 0.00000 -0.00092 -0.00092 2.02937 R16 3.98333 0.00351 0.00000 0.02299 0.02301 4.00635 A1 2.10208 -0.00080 0.00000 -0.02603 -0.02607 2.07601 A2 2.07358 -0.00049 0.00000 -0.00952 -0.00948 2.06411 A3 1.99490 0.00046 0.00000 0.01108 0.00954 2.00444 A4 2.10090 0.00111 0.00000 0.01035 0.01021 2.11111 A5 2.06138 -0.00052 0.00000 -0.00869 -0.00873 2.05265 A6 2.06303 -0.00076 0.00000 -0.00959 -0.00966 2.05337 A7 1.80767 0.00027 0.00000 -0.00115 -0.00142 1.80625 A8 2.10227 -0.00048 0.00000 -0.02614 -0.02607 2.07620 A9 2.06615 -0.00035 0.00000 0.01792 0.01793 2.08407 A10 1.75018 0.00076 0.00000 0.00764 0.00764 1.75781 A11 1.60172 0.00010 0.00000 0.00384 0.00389 1.60561 A12 1.99703 0.00028 0.00000 0.00451 0.00448 2.00152 A13 1.80946 -0.00010 0.00000 0.00200 0.00174 1.81120 A14 1.61181 -0.00063 0.00000 -0.00973 -0.00984 1.60197 A15 1.75896 0.00098 0.00000 -0.00351 -0.00363 1.75533 A16 2.08207 -0.00003 0.00000 -0.02510 -0.02507 2.05700 A17 2.07319 -0.00002 0.00000 0.03308 0.03309 2.10628 A18 2.00115 -0.00009 0.00000 -0.00397 -0.00397 1.99718 A19 2.12501 0.00104 0.00000 -0.01617 -0.01621 2.10880 A20 2.04525 -0.00049 0.00000 0.00786 0.00790 2.05315 A21 2.04541 -0.00058 0.00000 0.00850 0.00851 2.05393 A22 2.07648 -0.00001 0.00000 -0.00879 -0.00865 2.06783 A23 2.07205 0.00040 0.00000 0.02540 0.02543 2.09748 A24 2.00153 -0.00012 0.00000 -0.00774 -0.00809 1.99344 A25 1.81567 -0.00072 0.00000 -0.02213 -0.02208 1.79359 A26 1.74532 0.00184 0.00000 0.03243 0.03222 1.77755 A27 1.58740 0.00068 0.00000 0.04485 0.04466 1.63206 A28 1.80073 0.00092 0.00000 0.01943 0.01924 1.81997 A29 1.62729 -0.00131 0.00000 -0.02790 -0.02788 1.59941 A30 1.76502 -0.00021 0.00000 -0.01205 -0.01237 1.75264 D1 3.06782 0.00028 0.00000 0.02975 0.02970 3.09752 D2 0.29142 0.00098 0.00000 0.05587 0.05585 0.34728 D3 -0.59369 -0.00135 0.00000 -0.01929 -0.01922 -0.61290 D4 2.91310 -0.00065 0.00000 0.00683 0.00694 2.92004 D5 -1.14284 0.00053 0.00000 0.00689 0.00690 -1.13594 D6 -3.07638 -0.00039 0.00000 0.01071 0.01071 -3.06567 D7 0.59531 0.00069 0.00000 0.01679 0.01678 0.61209 D8 1.63321 -0.00012 0.00000 -0.01906 -0.01907 1.61414 D9 -0.30032 -0.00104 0.00000 -0.01524 -0.01526 -0.31559 D10 -2.91182 0.00003 0.00000 -0.00916 -0.00919 -2.92101 D11 0.02782 -0.00030 0.00000 -0.04564 -0.04567 -0.01785 D12 2.13842 -0.00054 0.00000 -0.07454 -0.07455 2.06387 D13 -2.12630 -0.00064 0.00000 -0.08134 -0.08132 -2.20762 D14 2.20956 -0.00040 0.00000 -0.07163 -0.07169 2.13787 D15 -1.96302 -0.00064 0.00000 -0.10053 -0.10057 -2.06359 D16 0.05543 -0.00075 0.00000 -0.10734 -0.10734 -0.05190 D17 -2.06277 0.00000 0.00000 -0.06527 -0.06529 -2.12805 D18 0.04784 -0.00025 0.00000 -0.09417 -0.09417 -0.04633 D19 2.06630 -0.00035 0.00000 -0.10098 -0.10094 1.96536 D20 1.11277 -0.00104 0.00000 0.01353 0.01344 1.12621 D21 -1.63136 -0.00078 0.00000 0.01081 0.01075 -1.62061 D22 -0.64399 -0.00022 0.00000 0.03283 0.03277 -0.61122 D23 2.89507 0.00004 0.00000 0.03012 0.03007 2.92514 D24 3.04469 0.00009 0.00000 0.02603 0.02608 3.07076 D25 0.30056 0.00035 0.00000 0.02331 0.02338 0.32395 D26 0.64748 -0.00057 0.00000 -0.01205 -0.01207 0.63542 D27 -3.05343 -0.00010 0.00000 0.00254 0.00241 -3.05102 D28 -2.89161 -0.00082 0.00000 -0.00948 -0.00951 -2.90112 D29 -0.30934 -0.00035 0.00000 0.00512 0.00497 -0.30437 D30 1.13471 -0.00113 0.00000 0.01768 0.01748 1.15219 D31 -1.64169 -0.00043 0.00000 0.04380 0.04364 -1.59805 D32 -0.00378 -0.00018 0.00000 -0.02465 -0.02470 -0.02849 D33 -2.11155 0.00004 0.00000 -0.01089 -0.01075 -2.12230 D34 2.14820 0.00052 0.00000 0.00588 0.00570 2.15391 D35 -2.18637 0.00018 0.00000 -0.00122 -0.00077 -2.18713 D36 1.98905 0.00041 0.00000 0.01254 0.01318 2.00223 D37 -0.03438 0.00089 0.00000 0.02931 0.02964 -0.00474 D38 2.09166 -0.00061 0.00000 -0.02483 -0.02534 2.06632 D39 -0.01611 -0.00038 0.00000 -0.01107 -0.01139 -0.02750 D40 -2.03954 0.00010 0.00000 0.00570 0.00507 -2.03448 D41 -1.12048 0.00044 0.00000 0.01248 0.01263 -1.10785 D42 1.62361 0.00019 0.00000 0.01506 0.01519 1.63880 Item Value Threshold Converged? Maximum Force 0.003521 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.086436 0.001800 NO RMS Displacement 0.031742 0.001200 NO Predicted change in Energy=-5.818318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563723 1.812134 -0.801126 2 6 0 -0.714838 1.717566 0.284592 3 6 0 0.450952 0.971276 0.215207 4 6 0 -0.245680 -1.009964 -0.035113 5 6 0 -1.619600 -0.879672 -0.019308 6 6 0 -2.276833 -0.173180 -1.012518 7 1 0 -2.479122 2.365625 -0.698945 8 1 0 -1.129643 1.907545 1.260879 9 1 0 -2.121537 -0.998652 0.925300 10 1 0 -1.902119 -0.233563 -2.017749 11 1 0 -3.335770 -0.007252 -0.946385 12 1 0 -1.131576 1.831887 -1.784690 13 1 0 1.051749 0.861596 1.099117 14 1 0 0.999502 0.934815 -0.707061 15 1 0 0.239667 -1.095716 -0.990138 16 1 0 0.267225 -1.502268 0.769438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.408089 1.385940 0.000000 4 C 3.207531 2.785990 2.115010 0.000000 5 C 2.803601 2.767055 2.787147 1.380175 0.000000 6 C 2.120067 2.774391 3.202796 2.404395 1.384757 7 H 1.074592 2.121326 3.371234 4.101651 3.425293 8 H 2.109359 1.077633 2.113837 3.312529 3.106045 9 H 3.345478 3.125244 3.317009 2.107454 1.076281 10 H 2.404071 3.243040 3.460444 2.697672 2.119207 11 H 2.543898 3.370398 4.079961 3.374094 2.136780 12 H 1.074495 2.113922 2.691586 3.452818 3.272200 13 H 3.369739 2.125315 1.074376 2.544118 3.379200 14 H 2.710841 2.129562 1.073693 2.405027 3.259610 15 H 3.426884 3.232734 2.402073 1.074704 2.108568 16 H 4.099305 3.401007 2.541524 1.073655 2.137722 6 7 8 9 10 6 C 0.000000 7 H 2.566082 0.000000 8 H 3.288434 2.423188 0.000000 9 H 2.112028 3.752919 3.089086 0.000000 10 H 1.074498 2.971187 3.991298 3.048778 0.000000 11 H 1.073896 2.534880 3.661347 2.441402 1.803994 12 H 2.434781 1.810966 3.046509 4.041785 2.216785 13 H 4.075442 4.238181 2.424592 3.682455 4.431655 14 H 3.472079 3.761397 3.058145 4.017933 3.391521 15 H 2.680364 4.411064 3.995205 3.041975 2.527160 16 H 3.378472 4.965799 3.717469 2.446243 3.752876 11 12 13 14 15 11 H 0.000000 12 H 2.990595 0.000000 13 H 4.918262 3.744959 0.000000 14 H 4.442899 2.550984 1.808417 0.000000 15 H 3.737703 3.329036 2.975825 2.186444 0.000000 16 H 4.261537 4.426827 2.512373 2.942048 1.806143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113260 -1.158715 0.190856 2 6 0 1.375306 0.050132 -0.424247 3 6 0 1.006512 1.246911 0.169503 4 6 0 -1.106467 1.156682 0.190642 5 6 0 -1.389892 -0.050771 -0.414842 6 6 0 -1.004928 -1.245479 0.169990 7 1 0 1.376317 -2.068479 -0.316964 8 1 0 1.521845 0.045825 -1.491861 9 1 0 -1.565787 -0.047697 -1.476649 10 1 0 -1.042883 -1.327428 1.240686 11 1 0 -1.156183 -2.173694 -0.348462 12 1 0 1.170529 -1.207186 1.262728 13 1 0 1.161923 2.163966 -0.368216 14 1 0 1.050597 1.340858 1.238168 15 1 0 -1.131024 1.198085 1.264267 16 1 0 -1.348086 2.083185 -0.295102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5467696 3.8042422 2.4062893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4299800523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602417463 A.U. after 13 cycles Convg = 0.9719D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096701 0.003198213 0.002651225 2 6 0.005018022 -0.002048508 -0.001883884 3 6 -0.002450979 0.002619105 0.004859783 4 6 0.001761998 -0.001501787 -0.002598526 5 6 -0.002787374 0.001755523 0.000087609 6 6 -0.000471117 -0.000927585 -0.000985465 7 1 -0.000765521 -0.001375550 -0.001109361 8 1 0.001026918 0.000272645 -0.000958437 9 1 -0.000281120 -0.000083466 -0.000081808 10 1 0.000389118 0.000380142 -0.000111152 11 1 -0.000213737 -0.001392861 0.000853088 12 1 -0.001130438 -0.001218417 -0.000617648 13 1 0.000731797 0.000064946 -0.000473985 14 1 -0.000481193 0.000910256 -0.000509014 15 1 0.000952847 -0.000100616 0.000273091 16 1 -0.001395922 -0.000552040 0.000604485 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018022 RMS 0.001641975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003547074 RMS 0.000895271 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 24 25 26 Eigenvalues --- -0.20678 0.00250 0.00779 0.01523 0.01829 Eigenvalues --- 0.02077 0.02308 0.02790 0.02893 0.03188 Eigenvalues --- 0.03661 0.04383 0.04830 0.05541 0.05666 Eigenvalues --- 0.05922 0.06433 0.06758 0.06920 0.07309 Eigenvalues --- 0.07875 0.09046 0.09760 0.12094 0.14551 Eigenvalues --- 0.15400 0.16946 0.25872 0.29780 0.36185 Eigenvalues --- 0.38050 0.38202 0.38236 0.38507 0.38742 Eigenvalues --- 0.38758 0.38929 0.38936 0.39413 0.41464 Eigenvalues --- 0.44434 0.480791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R9 1 0.57723 -0.56162 -0.23049 0.22815 -0.22601 R12 D1 D2 D9 A7 1 0.22367 0.10696 0.10332 0.10208 -0.10058 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06436 0.22815 0.00104 -0.20678 2 R2 0.00417 -0.00190 -0.00022 0.00250 3 R3 0.00347 -0.00349 0.00125 0.00779 4 R4 -0.06501 -0.23049 0.00175 0.01523 5 R5 0.00000 -0.00040 -0.00150 0.01829 6 R6 0.57881 0.57723 -0.00024 0.02077 7 R7 -0.00417 0.00190 0.00019 0.02308 8 R8 -0.00346 0.00327 0.00018 0.02790 9 R9 -0.06416 -0.22601 0.00060 0.02893 10 R10 -0.00347 0.00363 -0.00033 0.03188 11 R11 -0.00417 0.00168 0.00077 0.03661 12 R12 0.06486 0.22367 -0.00103 0.04383 13 R13 0.00000 -0.00095 -0.00247 0.04830 14 R14 0.00347 -0.00356 -0.00067 0.05541 15 R15 0.00417 -0.00206 0.00018 0.05666 16 R16 -0.57869 -0.56162 0.00044 0.05922 17 A1 -0.05506 -0.03917 -0.00179 0.06433 18 A2 -0.03076 -0.03357 0.00079 0.06758 19 A3 -0.01457 0.00696 0.00075 0.06920 20 A4 0.00089 0.00647 -0.00009 0.07309 21 A5 -0.01038 -0.00535 -0.00001 0.07875 22 A6 0.00946 0.00018 -0.00033 0.09046 23 A7 -0.10774 -0.10058 0.00115 0.09760 24 A8 0.05242 0.03259 0.00002 0.12094 25 A9 0.02943 0.03798 0.00008 0.14551 26 A10 -0.05478 0.00436 0.00279 0.15400 27 A11 -0.01733 -0.02806 -0.00144 0.16946 28 A12 0.01163 -0.00558 0.00356 0.25872 29 A13 -0.10821 -0.08410 0.00035 0.29780 30 A14 -0.00130 -0.02463 0.00080 0.36185 31 A15 -0.03555 -0.00931 0.00001 0.38050 32 A16 0.01357 0.02739 0.00007 0.38202 33 A17 0.03965 0.03743 0.00001 0.38236 34 A18 0.02428 -0.00341 0.00008 0.38507 35 A19 -0.00087 0.00204 0.00046 0.38742 36 A20 0.01040 0.00695 0.00000 0.38758 37 A21 -0.00948 -0.00794 0.00009 0.38929 38 A22 -0.01473 -0.02591 0.00008 0.38936 39 A23 -0.03910 -0.03118 -0.00155 0.39413 40 A24 -0.02420 0.00328 -0.00284 0.41464 41 A25 0.10716 0.09704 0.00361 0.44434 42 A26 0.05579 0.00717 -0.00081 0.48079 43 A27 0.01870 0.01451 0.000001000.00000 44 A28 0.10861 0.08258 0.000001000.00000 45 A29 0.00083 0.01471 0.000001000.00000 46 A30 0.03550 0.00440 0.000001000.00000 47 D1 0.17208 0.10696 0.000001000.00000 48 D2 0.17012 0.10332 0.000001000.00000 49 D3 -0.01981 -0.01352 0.000001000.00000 50 D4 -0.02177 -0.01716 0.000001000.00000 51 D5 0.05641 0.05162 0.000001000.00000 52 D6 0.17304 0.09963 0.000001000.00000 53 D7 -0.02054 -0.03083 0.000001000.00000 54 D8 0.05409 0.05407 0.000001000.00000 55 D9 0.17071 0.10208 0.000001000.00000 56 D10 -0.02287 -0.02838 0.000001000.00000 57 D11 0.00068 -0.00044 0.000001000.00000 58 D12 -0.00428 0.00624 0.000001000.00000 59 D13 0.01595 -0.00384 0.000001000.00000 60 D14 -0.00594 -0.00165 0.000001000.00000 61 D15 -0.01090 0.00503 0.000001000.00000 62 D16 0.00933 -0.00504 0.000001000.00000 63 D17 -0.00501 -0.01316 0.000001000.00000 64 D18 -0.00997 -0.00649 0.000001000.00000 65 D19 0.01026 -0.01656 0.000001000.00000 66 D20 -0.05414 -0.04117 0.000001000.00000 67 D21 -0.05221 -0.04238 0.000001000.00000 68 D22 0.00527 0.02720 0.000001000.00000 69 D23 0.00720 0.02599 0.000001000.00000 70 D24 -0.15878 -0.09606 0.000001000.00000 71 D25 -0.15685 -0.09727 0.000001000.00000 72 D26 0.00505 0.01326 0.000001000.00000 73 D27 -0.15915 -0.09395 0.000001000.00000 74 D28 0.00746 0.01772 0.000001000.00000 75 D29 -0.15674 -0.08949 0.000001000.00000 76 D30 0.05548 0.04986 0.000001000.00000 77 D31 0.05352 0.04622 0.000001000.00000 78 D32 -0.00089 0.00161 0.000001000.00000 79 D33 -0.00525 0.00934 0.000001000.00000 80 D34 0.01518 0.00228 0.000001000.00000 81 D35 -0.00641 0.00270 0.000001000.00000 82 D36 -0.01077 0.01043 0.000001000.00000 83 D37 0.00966 0.00337 0.000001000.00000 84 D38 -0.00586 -0.00958 0.000001000.00000 85 D39 -0.01021 -0.00185 0.000001000.00000 86 D40 0.01022 -0.00891 0.000001000.00000 87 D41 -0.05536 -0.04425 0.000001000.00000 88 D42 -0.05295 -0.03979 0.000001000.00000 RFO step: Lambda0=5.264582855D-06 Lambda=-9.45591856D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02291944 RMS(Int)= 0.00068962 Iteration 2 RMS(Cart)= 0.00057173 RMS(Int)= 0.00041899 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00041899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00153 0.00000 -0.00397 -0.00394 2.60657 R2 2.03069 -0.00016 0.00000 -0.00212 -0.00212 2.02856 R3 2.03050 0.00009 0.00000 -0.00151 -0.00151 2.02899 R4 2.61905 -0.00355 0.00000 -0.01659 -0.01659 2.60246 R5 2.03643 -0.00122 0.00000 -0.00297 -0.00297 2.03346 R6 3.99679 0.00235 0.00000 0.07133 0.07138 4.06817 R7 2.03028 0.00001 0.00000 -0.00066 -0.00066 2.02961 R8 2.02898 0.00016 0.00000 0.00013 0.00013 2.02911 R9 2.60815 0.00219 0.00000 0.00789 0.00792 2.61607 R10 2.03090 0.00020 0.00000 0.00015 0.00015 2.03105 R11 2.02891 0.00004 0.00000 -0.00029 -0.00029 2.02863 R12 2.61681 -0.00140 0.00000 -0.01172 -0.01177 2.60504 R13 2.03388 0.00007 0.00000 -0.00032 -0.00032 2.03356 R14 2.03051 0.00022 0.00000 -0.00026 -0.00026 2.03024 R15 2.02937 0.00005 0.00000 -0.00038 -0.00038 2.02899 R16 4.00635 0.00083 0.00000 0.05758 0.05753 4.06387 A1 2.07601 0.00104 0.00000 0.01801 0.01676 2.09276 A2 2.06411 0.00029 0.00000 0.03445 0.03325 2.09736 A3 2.00444 -0.00036 0.00000 0.00003 -0.00285 2.00159 A4 2.11111 0.00225 0.00000 0.03047 0.03026 2.14137 A5 2.05265 -0.00101 0.00000 -0.00875 -0.00905 2.04360 A6 2.05337 -0.00127 0.00000 -0.00772 -0.00804 2.04533 A7 1.80625 -0.00058 0.00000 -0.02306 -0.02291 1.78334 A8 2.07620 0.00033 0.00000 0.00143 0.00145 2.07765 A9 2.08407 -0.00051 0.00000 0.00300 0.00282 2.08690 A10 1.75781 0.00119 0.00000 0.01073 0.01062 1.76844 A11 1.60561 -0.00027 0.00000 -0.00266 -0.00268 1.60293 A12 2.00152 0.00000 0.00000 0.00393 0.00391 2.00542 A13 1.81120 0.00008 0.00000 -0.00141 -0.00122 1.80998 A14 1.60197 -0.00014 0.00000 -0.01465 -0.01474 1.58724 A15 1.75533 0.00055 0.00000 0.01904 0.01902 1.77435 A16 2.05700 0.00063 0.00000 -0.00087 -0.00091 2.05609 A17 2.10628 -0.00098 0.00000 -0.00771 -0.00781 2.09848 A18 1.99718 0.00014 0.00000 0.00709 0.00718 2.00436 A19 2.10880 0.00104 0.00000 0.01575 0.01543 2.12423 A20 2.05315 -0.00035 0.00000 0.00019 -0.00016 2.05299 A21 2.05393 -0.00057 0.00000 0.00023 -0.00014 2.05378 A22 2.06783 0.00067 0.00000 0.00835 0.00763 2.07546 A23 2.09748 -0.00119 0.00000 0.00091 0.00091 2.09839 A24 1.99344 0.00037 0.00000 0.00801 0.00812 2.00156 A25 1.79359 0.00068 0.00000 -0.00332 -0.00283 1.79076 A26 1.77755 -0.00125 0.00000 -0.04271 -0.04254 1.73500 A27 1.63206 -0.00136 0.00000 -0.05150 -0.05125 1.58080 A28 1.81997 -0.00069 0.00000 -0.01499 -0.01504 1.80493 A29 1.59941 -0.00058 0.00000 -0.03976 -0.03968 1.55972 A30 1.75264 0.00170 0.00000 0.02103 0.02107 1.77371 D1 3.09752 -0.00103 0.00000 -0.02985 -0.03022 3.06730 D2 0.34728 -0.00066 0.00000 -0.06747 -0.06789 0.27939 D3 -0.61290 0.00068 0.00000 0.06812 0.06863 -0.54428 D4 2.92004 0.00105 0.00000 0.03049 0.03096 2.95100 D5 -1.13594 0.00165 0.00000 -0.00231 -0.00240 -1.13834 D6 -3.06567 0.00042 0.00000 -0.00050 -0.00059 -3.06627 D7 0.61209 0.00079 0.00000 -0.01866 -0.01871 0.59338 D8 1.61414 0.00134 0.00000 0.03511 0.03510 1.64924 D9 -0.31559 0.00011 0.00000 0.03692 0.03690 -0.27869 D10 -2.92101 0.00048 0.00000 0.01876 0.01878 -2.90223 D11 -0.01785 -0.00058 0.00000 -0.00991 -0.00989 -0.02774 D12 2.06387 0.00005 0.00000 -0.01543 -0.01536 2.04852 D13 -2.20762 0.00023 0.00000 -0.00907 -0.00909 -2.21671 D14 2.13787 0.00005 0.00000 -0.01280 -0.01284 2.12503 D15 -2.06359 0.00068 0.00000 -0.01833 -0.01830 -2.08190 D16 -0.05190 0.00086 0.00000 -0.01197 -0.01203 -0.06394 D17 -2.12805 0.00014 0.00000 -0.00799 -0.00805 -2.13611 D18 -0.04633 0.00077 0.00000 -0.01352 -0.01352 -0.05985 D19 1.96536 0.00095 0.00000 -0.00716 -0.00725 1.95811 D20 1.12621 0.00026 0.00000 0.01493 0.01495 1.14115 D21 -1.62061 0.00007 0.00000 -0.03031 -0.03035 -1.65096 D22 -0.61122 0.00018 0.00000 0.03333 0.03331 -0.57791 D23 2.92514 -0.00002 0.00000 -0.01191 -0.01198 2.91316 D24 3.07076 0.00053 0.00000 0.03415 0.03417 3.10494 D25 0.32395 0.00034 0.00000 -0.01110 -0.01112 0.31282 D26 0.63542 -0.00018 0.00000 -0.05708 -0.05722 0.57820 D27 -3.05102 -0.00036 0.00000 -0.01986 -0.01986 -3.07088 D28 -2.90112 0.00006 0.00000 -0.01182 -0.01191 -2.91303 D29 -0.30437 -0.00012 0.00000 0.02540 0.02545 -0.27892 D30 1.15219 -0.00043 0.00000 0.01675 0.01664 1.16883 D31 -1.59805 -0.00007 0.00000 -0.02087 -0.02102 -1.61908 D32 -0.02849 0.00088 0.00000 0.00350 0.00367 -0.02482 D33 -2.12230 0.00048 0.00000 0.00978 0.00947 -2.11284 D34 2.15391 0.00003 0.00000 0.00771 0.00773 2.16163 D35 -2.18713 -0.00003 0.00000 0.00260 0.00326 -2.18387 D36 2.00223 -0.00043 0.00000 0.00888 0.00906 2.01130 D37 -0.00474 -0.00088 0.00000 0.00681 0.00733 0.00258 D38 2.06632 0.00092 0.00000 0.02352 0.02328 2.08959 D39 -0.02750 0.00052 0.00000 0.02981 0.02907 0.00158 D40 -2.03448 0.00007 0.00000 0.02774 0.02734 -2.00714 D41 -1.10785 0.00068 0.00000 -0.00375 -0.00377 -1.11162 D42 1.63880 0.00093 0.00000 0.04151 0.04154 1.68034 Item Value Threshold Converged? Maximum Force 0.003547 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.063972 0.001800 NO RMS Displacement 0.023029 0.001200 NO Predicted change in Energy=-4.940721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551689 1.826330 -0.799471 2 6 0 -0.695451 1.718284 0.276520 3 6 0 0.473788 0.992358 0.226713 4 6 0 -0.250552 -1.017841 -0.035782 5 6 0 -1.627421 -0.874426 -0.024376 6 6 0 -2.291937 -0.181380 -1.013539 7 1 0 -2.484371 2.346622 -0.691135 8 1 0 -1.103113 1.927638 1.250117 9 1 0 -2.136493 -1.019376 0.912561 10 1 0 -1.903578 -0.205053 -2.014969 11 1 0 -3.352721 -0.029074 -0.947533 12 1 0 -1.165428 1.802209 -1.800991 13 1 0 1.062119 0.889650 1.119376 14 1 0 1.031368 0.948070 -0.689858 15 1 0 0.238291 -1.088256 -0.990367 16 1 0 0.245841 -1.533576 0.764232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379338 0.000000 3 C 2.418909 1.377161 0.000000 4 C 3.219548 2.789597 2.152782 0.000000 5 C 2.810798 2.771507 2.821880 1.384365 0.000000 6 C 2.150510 2.796738 3.250403 2.413074 1.378527 7 H 1.073469 2.128708 3.380412 4.091338 3.399129 8 H 2.100546 1.076062 2.099696 3.325093 3.122626 9 H 3.372105 3.158470 3.366160 2.110955 1.076112 10 H 2.393278 3.226409 3.480057 2.703757 2.118203 11 H 2.590012 3.407734 4.130902 3.381184 2.131548 12 H 1.073696 2.131660 2.730289 3.450456 3.245639 13 H 3.375105 2.118040 1.074025 2.587666 3.413760 14 H 2.730483 2.123445 1.073759 2.436379 3.291431 15 H 3.425679 3.217692 2.421920 1.074783 2.111810 16 H 4.118889 3.420306 2.592533 1.073504 2.136701 6 7 8 9 10 6 C 0.000000 7 H 2.555733 0.000000 8 H 3.314423 2.419066 0.000000 9 H 2.106243 3.744703 3.141132 0.000000 10 H 1.074359 2.932729 3.981194 3.047590 0.000000 11 H 1.073693 2.542381 3.703933 2.433075 1.808426 12 H 2.413241 1.807699 3.054321 4.033321 2.149361 13 H 4.116566 4.240083 2.404733 3.730720 4.451725 14 H 3.524881 3.783698 3.046156 4.058810 3.420456 15 H 2.687938 4.393269 3.989330 3.043925 2.533270 16 H 3.380712 4.962669 3.746434 2.441704 3.756186 11 12 13 14 15 11 H 0.000000 12 H 2.977623 0.000000 13 H 4.960542 3.784611 0.000000 14 H 4.499049 2.605780 1.810438 0.000000 15 H 3.744204 3.313960 3.006963 2.205879 0.000000 16 H 4.259496 4.438414 2.581562 2.981610 1.810244 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 -0.998892 1.266974 0.187635 2 6 0 -1.374685 0.084791 -0.415522 3 6 0 -1.159946 -1.146441 0.162861 4 6 0 0.989339 -1.265297 0.193168 5 6 0 1.391567 -0.085695 -0.409508 6 6 0 1.147911 1.142422 0.167289 7 1 0 -1.125634 2.197261 -0.332787 8 1 0 -1.535784 0.106965 -1.479225 9 1 0 1.597826 -0.109852 -1.465392 10 1 0 1.150820 1.222926 1.238623 11 1 0 1.412116 2.044946 -0.350846 12 1 0 -0.994748 1.349047 1.258181 13 1 0 -1.412418 -2.032743 -0.388733 14 1 0 -1.215125 -1.247249 1.230452 15 1 0 0.989691 -1.305053 1.267216 16 1 0 1.161493 -2.206777 -0.293028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5285749 3.7502779 2.3738966 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7240736839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602409298 A.U. after 14 cycles Convg = 0.5515D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002106593 -0.001855309 0.001403425 2 6 -0.003103051 0.006355496 -0.001732927 3 6 0.001015592 -0.005003741 0.000629543 4 6 -0.001598589 0.001419154 -0.003168518 5 6 0.001247712 -0.002451546 0.001883961 6 6 0.001706002 0.000042226 -0.002185325 7 1 0.000642736 0.001422879 0.000374961 8 1 -0.000354432 -0.000103602 0.000185057 9 1 -0.000001463 0.000394626 0.000295730 10 1 -0.000717956 -0.001456545 0.000174556 11 1 0.000083007 -0.000083701 0.000709350 12 1 0.001983851 0.001539536 0.000939630 13 1 0.000695304 -0.000350794 -0.000545955 14 1 -0.000305454 -0.000130517 -0.000316408 15 1 0.001117586 -0.000429208 0.000709246 16 1 -0.000304252 0.000691046 0.000643673 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355496 RMS 0.001708758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004241444 RMS 0.000914485 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 16 17 18 19 20 25 26 27 Eigenvalues --- -0.20697 0.00300 0.00832 0.01221 0.01757 Eigenvalues --- 0.02150 0.02306 0.02794 0.02976 0.03598 Eigenvalues --- 0.03636 0.04321 0.05135 0.05597 0.05719 Eigenvalues --- 0.05942 0.06448 0.06775 0.06963 0.07573 Eigenvalues --- 0.07878 0.09079 0.09798 0.12320 0.14727 Eigenvalues --- 0.15432 0.17052 0.25921 0.29844 0.36183 Eigenvalues --- 0.38050 0.38204 0.38237 0.38508 0.38745 Eigenvalues --- 0.38757 0.38929 0.38936 0.39428 0.41565 Eigenvalues --- 0.44700 0.480751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R1 R4 R9 1 0.58044 -0.55389 -0.23020 0.22696 0.22650 R12 D2 D1 D24 A25 1 -0.22475 -0.11830 -0.11073 0.10410 -0.10210 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 -0.23020 0.00278 -0.20697 2 R2 0.00415 0.00157 0.00038 0.00300 3 R3 0.00345 0.00305 -0.00039 0.00832 4 R4 -0.06467 0.22696 -0.00078 0.01221 5 R5 0.00000 -0.00024 -0.00017 0.01757 6 R6 0.57831 -0.55389 0.00045 0.02150 7 R7 -0.00419 -0.00203 0.00033 0.02306 8 R8 -0.00349 -0.00345 0.00013 0.02794 9 R9 -0.06483 0.22650 -0.00026 0.02976 10 R10 -0.00348 -0.00367 0.00198 0.03598 11 R11 -0.00419 -0.00189 0.00078 0.03636 12 R12 0.06440 -0.22475 -0.00072 0.04321 13 R13 0.00000 0.00062 0.00255 0.05135 14 R14 0.00345 0.00333 0.00102 0.05597 15 R15 0.00416 0.00185 -0.00135 0.05719 16 R16 -0.57986 0.58044 0.00073 0.05942 17 A1 -0.04863 0.03648 0.00078 0.06448 18 A2 -0.02409 0.03434 0.00016 0.06775 19 A3 -0.00770 -0.01051 -0.00051 0.06963 20 A4 0.00199 0.00037 0.00292 0.07573 21 A5 -0.01115 0.00394 -0.00043 0.07878 22 A6 0.00906 -0.00187 0.00052 0.09079 23 A7 -0.10649 0.09429 -0.00035 0.09798 24 A8 0.05109 -0.03329 -0.00009 0.12320 25 A9 0.02795 -0.03375 -0.00291 0.14727 26 A10 -0.05585 -0.00152 0.00000 0.15432 27 A11 -0.01708 0.02478 0.00256 0.17052 28 A12 0.01115 0.00765 -0.00012 0.25921 29 A13 -0.10891 0.08576 0.00074 0.29844 30 A14 -0.00123 0.01567 0.00033 0.36183 31 A15 -0.03606 0.01361 -0.00003 0.38050 32 A16 0.01263 -0.02771 -0.00038 0.38204 33 A17 0.04134 -0.03724 0.00009 0.38237 34 A18 0.02429 0.00455 -0.00009 0.38508 35 A19 -0.00207 0.00122 -0.00038 0.38745 36 A20 0.01098 -0.00661 0.00008 0.38757 37 A21 -0.00913 0.00879 -0.00024 0.38929 38 A22 -0.01088 0.02358 0.00014 0.38936 39 A23 -0.03906 0.03313 0.00037 0.39428 40 A24 -0.02258 -0.00264 0.00248 0.41565 41 A25 0.10854 -0.10210 -0.00415 0.44700 42 A26 0.05384 -0.01065 0.00000 0.48075 43 A27 0.01419 -0.01931 0.000001000.00000 44 A28 0.10901 -0.08394 0.000001000.00000 45 A29 -0.00050 -0.02619 0.000001000.00000 46 A30 0.03594 -0.00009 0.000001000.00000 47 D1 0.17310 -0.11073 0.000001000.00000 48 D2 0.17173 -0.11830 0.000001000.00000 49 D3 -0.02317 0.03216 0.000001000.00000 50 D4 -0.02454 0.02459 0.000001000.00000 51 D5 0.05617 -0.05421 0.000001000.00000 52 D6 0.17389 -0.10125 0.000001000.00000 53 D7 -0.02043 0.02232 0.000001000.00000 54 D8 0.05371 -0.04553 0.000001000.00000 55 D9 0.17144 -0.09258 0.000001000.00000 56 D10 -0.02289 0.03100 0.000001000.00000 57 D11 0.00030 -0.00165 0.000001000.00000 58 D12 -0.00365 -0.01280 0.000001000.00000 59 D13 0.01679 -0.00282 0.000001000.00000 60 D14 -0.00635 -0.00260 0.000001000.00000 61 D15 -0.01030 -0.01375 0.000001000.00000 62 D16 0.01014 -0.00377 0.000001000.00000 63 D17 -0.00637 0.01097 0.000001000.00000 64 D18 -0.01032 -0.00018 0.000001000.00000 65 D19 0.01013 0.00980 0.000001000.00000 66 D20 -0.05465 0.04296 0.000001000.00000 67 D21 -0.05221 0.03028 0.000001000.00000 68 D22 0.00473 -0.01530 0.000001000.00000 69 D23 0.00717 -0.02798 0.000001000.00000 70 D24 -0.15902 0.10410 0.000001000.00000 71 D25 -0.15658 0.09142 0.000001000.00000 72 D26 0.00708 -0.02996 0.000001000.00000 73 D27 -0.15790 0.08759 0.000001000.00000 74 D28 0.00848 -0.02022 0.000001000.00000 75 D29 -0.15650 0.09733 0.000001000.00000 76 D30 0.05359 -0.04358 0.000001000.00000 77 D31 0.05222 -0.05115 0.000001000.00000 78 D32 -0.00232 0.00069 0.000001000.00000 79 D33 -0.00433 -0.00639 0.000001000.00000 80 D34 0.01589 0.00214 0.000001000.00000 81 D35 -0.00792 0.00081 0.000001000.00000 82 D36 -0.00992 -0.00627 0.000001000.00000 83 D37 0.01029 0.00226 0.000001000.00000 84 D38 -0.00753 0.01608 0.000001000.00000 85 D39 -0.00953 0.00900 0.000001000.00000 86 D40 0.01068 0.01753 0.000001000.00000 87 D41 -0.05275 0.04288 0.000001000.00000 88 D42 -0.05135 0.05262 0.000001000.00000 RFO step: Lambda0=3.723291574D-05 Lambda=-7.22949350D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01926947 RMS(Int)= 0.00025897 Iteration 2 RMS(Cart)= 0.00024146 RMS(Int)= 0.00010628 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60657 -0.00230 0.00000 0.00154 0.00157 2.60814 R2 2.02856 0.00017 0.00000 0.00085 0.00085 2.02941 R3 2.02899 -0.00020 0.00000 0.00032 0.00032 2.02931 R4 2.60246 0.00424 0.00000 0.00804 0.00806 2.61052 R5 2.03346 0.00028 0.00000 0.00071 0.00071 2.03418 R6 4.06817 -0.00135 0.00000 -0.01026 -0.01024 4.05793 R7 2.02961 -0.00004 0.00000 -0.00025 -0.00025 2.02936 R8 2.02911 0.00012 0.00000 0.00019 0.00019 2.02930 R9 2.61607 -0.00170 0.00000 -0.00798 -0.00799 2.60808 R10 2.03105 -0.00009 0.00000 -0.00101 -0.00101 2.03004 R11 2.02863 0.00001 0.00000 0.00044 0.00044 2.02907 R12 2.60504 0.00085 0.00000 0.00659 0.00655 2.61159 R13 2.03356 0.00021 0.00000 0.00028 0.00028 2.03383 R14 2.03024 -0.00039 0.00000 -0.00048 -0.00048 2.02976 R15 2.02899 -0.00005 0.00000 0.00008 0.00008 2.02907 R16 4.06387 0.00268 0.00000 -0.00116 -0.00119 4.06269 A1 2.09276 -0.00050 0.00000 -0.00444 -0.00484 2.08792 A2 2.09736 -0.00094 0.00000 -0.02075 -0.02101 2.07635 A3 2.00159 0.00050 0.00000 0.00441 0.00377 2.00536 A4 2.14137 -0.00150 0.00000 -0.01836 -0.01834 2.12303 A5 2.04360 0.00068 0.00000 0.01016 0.01018 2.05378 A6 2.04533 0.00056 0.00000 0.00836 0.00835 2.05368 A7 1.78334 0.00130 0.00000 0.01532 0.01529 1.79863 A8 2.07765 0.00027 0.00000 0.00944 0.00949 2.08714 A9 2.08690 -0.00028 0.00000 -0.00523 -0.00518 2.08171 A10 1.76844 -0.00081 0.00000 -0.01156 -0.01167 1.75676 A11 1.60293 -0.00045 0.00000 -0.01128 -0.01122 1.59170 A12 2.00542 -0.00007 0.00000 -0.00145 -0.00156 2.00386 A13 1.80998 0.00015 0.00000 -0.00638 -0.00644 1.80354 A14 1.58724 0.00000 0.00000 -0.00421 -0.00412 1.58311 A15 1.77435 -0.00054 0.00000 -0.01274 -0.01277 1.76158 A16 2.05609 0.00087 0.00000 0.01808 0.01804 2.07413 A17 2.09848 -0.00043 0.00000 -0.00283 -0.00300 2.09548 A18 2.00436 -0.00021 0.00000 -0.00251 -0.00265 2.00171 A19 2.12423 -0.00142 0.00000 -0.00191 -0.00196 2.12227 A20 2.05299 0.00075 0.00000 -0.00008 -0.00008 2.05291 A21 2.05378 0.00057 0.00000 0.00044 0.00046 2.05425 A22 2.07546 -0.00060 0.00000 -0.00637 -0.00658 2.06889 A23 2.09839 -0.00012 0.00000 -0.00750 -0.00756 2.09083 A24 2.00156 0.00016 0.00000 0.00217 0.00208 2.00363 A25 1.79076 -0.00051 0.00000 0.00335 0.00346 1.79422 A26 1.73500 0.00181 0.00000 0.02623 0.02626 1.76126 A27 1.58080 0.00090 0.00000 0.01729 0.01732 1.59813 A28 1.80493 0.00071 0.00000 0.00107 0.00101 1.80594 A29 1.55972 0.00134 0.00000 0.03058 0.03060 1.59033 A30 1.77371 -0.00087 0.00000 -0.00549 -0.00544 1.76827 D1 3.06730 0.00024 0.00000 0.01381 0.01369 3.08099 D2 0.27939 0.00093 0.00000 0.01125 0.01114 0.29053 D3 -0.54428 -0.00189 0.00000 -0.03523 -0.03512 -0.57940 D4 2.95100 -0.00120 0.00000 -0.03778 -0.03767 2.91333 D5 -1.13834 0.00007 0.00000 -0.00604 -0.00606 -1.14440 D6 -3.06627 0.00006 0.00000 -0.00632 -0.00638 -3.07265 D7 0.59338 0.00025 0.00000 -0.01176 -0.01179 0.58159 D8 1.64924 -0.00060 0.00000 -0.00314 -0.00316 1.64608 D9 -0.27869 -0.00061 0.00000 -0.00343 -0.00348 -0.28217 D10 -2.90223 -0.00042 0.00000 -0.00886 -0.00889 -2.91112 D11 -0.02774 -0.00056 0.00000 0.02331 0.02332 -0.00443 D12 2.04852 0.00036 0.00000 0.03993 0.03992 2.08844 D13 -2.21671 0.00008 0.00000 0.03486 0.03485 -2.18186 D14 2.12503 -0.00008 0.00000 0.03495 0.03489 2.15992 D15 -2.08190 0.00084 0.00000 0.05157 0.05150 -2.03040 D16 -0.06394 0.00057 0.00000 0.04650 0.04642 -0.01751 D17 -2.13611 -0.00037 0.00000 0.02924 0.02929 -2.10681 D18 -0.05985 0.00056 0.00000 0.04586 0.04590 -0.01395 D19 1.95811 0.00028 0.00000 0.04079 0.04082 1.99894 D20 1.14115 0.00023 0.00000 -0.00756 -0.00759 1.13356 D21 -1.65096 0.00044 0.00000 -0.00265 -0.00266 -1.65362 D22 -0.57791 -0.00013 0.00000 -0.00486 -0.00481 -0.58272 D23 2.91316 0.00007 0.00000 0.00005 0.00012 2.91328 D24 3.10494 -0.00055 0.00000 -0.02974 -0.02977 3.07516 D25 0.31282 -0.00035 0.00000 -0.02483 -0.02485 0.28798 D26 0.57820 0.00088 0.00000 0.01932 0.01929 0.59749 D27 -3.07088 -0.00030 0.00000 -0.00567 -0.00562 -3.07650 D28 -2.91303 0.00071 0.00000 0.01431 0.01425 -2.89878 D29 -0.27892 -0.00047 0.00000 -0.01069 -0.01066 -0.28958 D30 1.16883 -0.00141 0.00000 -0.01887 -0.01896 1.14987 D31 -1.61908 -0.00073 0.00000 -0.02143 -0.02152 -1.64059 D32 -0.02482 -0.00004 0.00000 0.01333 0.01341 -0.01141 D33 -2.11284 0.00014 0.00000 0.01160 0.01159 -2.10124 D34 2.16163 -0.00025 0.00000 0.00304 0.00308 2.16471 D35 -2.18387 0.00000 0.00000 0.00702 0.00712 -2.17675 D36 2.01130 0.00018 0.00000 0.00529 0.00531 2.01660 D37 0.00258 -0.00021 0.00000 -0.00326 -0.00321 -0.00063 D38 2.08959 -0.00084 0.00000 -0.00304 -0.00311 2.08649 D39 0.00158 -0.00067 0.00000 -0.00477 -0.00492 -0.00334 D40 -2.00714 -0.00105 0.00000 -0.01333 -0.01343 -2.02057 D41 -1.11162 -0.00093 0.00000 -0.01552 -0.01544 -1.12706 D42 1.68034 -0.00110 0.00000 -0.02054 -0.02048 1.65986 Item Value Threshold Converged? Maximum Force 0.004241 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.070148 0.001800 NO RMS Displacement 0.019283 0.001200 NO Predicted change in Energy=-3.520630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561945 1.829742 -0.789169 2 6 0 -0.704441 1.724085 0.287117 3 6 0 0.461246 0.986287 0.215250 4 6 0 -0.251663 -1.024089 -0.032384 5 6 0 -1.624043 -0.878053 -0.027379 6 6 0 -2.281829 -0.182374 -1.024001 7 1 0 -2.486560 2.365126 -0.680778 8 1 0 -1.100318 1.939249 1.264719 9 1 0 -2.137174 -1.016304 0.908524 10 1 0 -1.892422 -0.227397 -2.024018 11 1 0 -3.343501 -0.035053 -0.960306 12 1 0 -1.152740 1.830566 -1.782012 13 1 0 1.072343 0.873785 1.091118 14 1 0 0.994248 0.935917 -0.715633 15 1 0 0.257626 -1.102716 -0.974962 16 1 0 0.239824 -1.516596 0.785411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380169 0.000000 3 C 2.411136 1.381426 0.000000 4 C 3.230157 2.803488 2.147364 0.000000 5 C 2.813598 2.777714 2.807679 1.380138 0.000000 6 C 2.149882 2.800316 3.228927 2.411092 1.381994 7 H 1.073917 2.126900 3.375444 4.111199 3.418928 8 H 2.107972 1.076439 2.109030 3.344258 3.143405 9 H 3.363484 3.154140 3.353026 2.107254 1.076258 10 H 2.421960 3.249758 3.468011 2.700633 2.117061 11 H 2.584704 3.408118 4.111103 3.376195 2.130149 12 H 1.073865 2.119812 2.703112 3.467304 3.261515 13 H 3.374730 2.127531 1.073891 2.572387 3.404478 14 H 2.708958 2.124207 1.073857 2.420898 3.258777 15 H 3.456106 3.241792 2.412881 1.074249 2.118742 16 H 4.113837 3.412029 2.576535 1.073737 2.131283 6 7 8 9 10 6 C 0.000000 7 H 2.578657 0.000000 8 H 3.336989 2.426519 0.000000 9 H 2.109744 3.752601 3.152339 0.000000 10 H 1.074104 2.979676 4.017161 3.046651 0.000000 11 H 1.073735 2.563853 3.725651 2.431173 1.809451 12 H 2.429269 1.810399 3.049120 4.038906 2.200207 13 H 4.103617 4.246116 2.426068 3.729179 4.439201 14 H 3.475391 3.762961 3.052159 4.031731 3.376097 15 H 2.701531 4.432046 4.014191 3.047959 2.547432 16 H 3.378292 4.964941 3.737456 2.432195 3.755183 11 12 13 14 15 11 H 0.000000 12 H 2.992519 0.000000 13 H 4.953181 3.757832 0.000000 14 H 4.451821 2.558734 1.809504 0.000000 15 H 3.756093 3.353298 2.973046 2.183091 0.000000 16 H 4.252378 4.442341 2.549601 2.972727 1.808460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087523 -1.196759 0.182484 2 6 0 1.385050 0.009070 -0.419447 3 6 0 1.065011 1.214261 0.175052 4 6 0 -1.082262 1.196137 0.182876 5 6 0 -1.392597 -0.009227 -0.413422 6 6 0 -1.062272 -1.214862 0.175845 7 1 0 1.300161 -2.114388 -0.333305 8 1 0 1.563952 0.007263 -1.480914 9 1 0 -1.588342 -0.006650 -1.471726 10 1 0 -1.085962 -1.285863 1.247338 11 1 0 -1.263604 -2.134233 -0.341002 12 1 0 1.114123 -1.263727 1.253929 13 1 0 1.253923 2.131441 -0.350623 14 1 0 1.090679 1.294885 1.245570 15 1 0 -1.092136 1.261550 1.255086 16 1 0 -1.295510 2.117994 -0.324683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374613 3.7440460 2.3765034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7127561611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602732037 A.U. after 14 cycles Convg = 0.7480D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001587795 -0.001228123 0.000809234 2 6 0.002721711 0.001627943 -0.001003249 3 6 -0.001215371 -0.000824283 0.001917399 4 6 0.001030308 0.000831248 -0.000576854 5 6 -0.001058285 -0.000967153 -0.000446428 6 6 0.000925826 -0.000188390 0.000100615 7 1 0.000030342 0.000027476 -0.000308580 8 1 -0.000100415 -0.000702071 -0.000204259 9 1 0.000115836 0.000706843 0.000167455 10 1 -0.000260165 0.000478002 -0.000277944 11 1 -0.000023225 0.000078603 0.000097368 12 1 -0.000048285 -0.000034369 -0.000164932 13 1 0.000329116 0.000359426 -0.000168913 14 1 -0.000219257 0.000559152 -0.000128977 15 1 -0.000171975 -0.000510713 0.000031326 16 1 -0.000468368 -0.000213590 0.000156738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721711 RMS 0.000785967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000976154 RMS 0.000296845 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 24 25 26 27 28 Eigenvalues --- -0.20625 0.00008 0.01176 0.01661 0.01821 Eigenvalues --- 0.02180 0.02339 0.02785 0.02985 0.03611 Eigenvalues --- 0.04143 0.04307 0.05359 0.05617 0.05795 Eigenvalues --- 0.05929 0.06457 0.06748 0.07042 0.07577 Eigenvalues --- 0.07873 0.09095 0.09796 0.12296 0.14743 Eigenvalues --- 0.15435 0.17259 0.25841 0.29840 0.36182 Eigenvalues --- 0.38051 0.38211 0.38237 0.38508 0.38748 Eigenvalues --- 0.38758 0.38931 0.38938 0.39418 0.41681 Eigenvalues --- 0.45137 0.480651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R12 1 0.56692 -0.56249 0.22834 -0.22804 -0.22609 R4 D2 D1 D24 D25 1 0.22499 -0.11633 -0.11534 0.10683 0.10062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 -0.22804 -0.00061 -0.20625 2 R2 0.00417 0.00140 0.00037 0.00008 3 R3 0.00347 0.00327 -0.00033 0.01176 4 R4 -0.06477 0.22499 -0.00039 0.01661 5 R5 0.00000 -0.00008 -0.00036 0.01821 6 R6 0.57896 -0.56249 0.00040 0.02180 7 R7 -0.00417 -0.00192 -0.00027 0.02339 8 R8 -0.00347 -0.00334 0.00004 0.02785 9 R9 -0.06447 0.22834 0.00001 0.02985 10 R10 -0.00347 -0.00343 0.00006 0.03611 11 R11 -0.00417 -0.00183 -0.00087 0.04143 12 R12 0.06469 -0.22609 0.00032 0.04307 13 R13 0.00000 0.00074 0.00051 0.05359 14 R14 0.00347 0.00373 0.00003 0.05617 15 R15 0.00417 0.00199 -0.00035 0.05795 16 R16 -0.57884 0.56692 0.00008 0.05929 17 A1 -0.05221 0.04054 0.00028 0.06457 18 A2 -0.02722 0.04003 0.00001 0.06748 19 A3 -0.01091 -0.00997 -0.00066 0.07042 20 A4 0.00032 0.00243 -0.00012 0.07577 21 A5 -0.01035 0.00175 -0.00001 0.07873 22 A6 0.01003 -0.00363 0.00015 0.09095 23 A7 -0.10760 0.09403 0.00027 0.09796 24 A8 0.05164 -0.03412 0.00000 0.12296 25 A9 0.02706 -0.03455 -0.00015 0.14743 26 A10 -0.05430 -0.00059 0.00094 0.15435 27 A11 -0.01695 0.02982 -0.00046 0.17259 28 A12 0.01028 0.00736 0.00124 0.25841 29 A13 -0.10870 0.08532 -0.00016 0.29840 30 A14 -0.00004 0.02274 0.00023 0.36182 31 A15 -0.03627 0.01483 0.00002 0.38051 32 A16 0.01206 -0.03032 -0.00016 0.38211 33 A17 0.03867 -0.03693 -0.00002 0.38237 34 A18 0.02323 0.00593 -0.00002 0.38508 35 A19 -0.00033 0.00059 0.00011 0.38748 36 A20 0.01036 -0.00728 -0.00001 0.38758 37 A21 -0.01002 0.00814 0.00006 0.38931 38 A22 -0.01326 0.02748 -0.00010 0.38938 39 A23 -0.03945 0.03380 -0.00047 0.39418 40 A24 -0.02400 -0.00288 -0.00061 0.41681 41 A25 0.10733 -0.09803 0.00115 0.45137 42 A26 0.05459 -0.01817 -0.00024 0.48065 43 A27 0.01738 -0.02419 0.000001000.00000 44 A28 0.10885 -0.08574 0.000001000.00000 45 A29 0.00055 -0.02649 0.000001000.00000 46 A30 0.03643 -0.00104 0.000001000.00000 47 D1 0.17319 -0.11534 0.000001000.00000 48 D2 0.17125 -0.11633 0.000001000.00000 49 D3 -0.02095 0.03106 0.000001000.00000 50 D4 -0.02289 0.03006 0.000001000.00000 51 D5 0.05523 -0.04989 0.000001000.00000 52 D6 0.17326 -0.09861 0.000001000.00000 53 D7 -0.02119 0.03125 0.000001000.00000 54 D8 0.05325 -0.04785 0.000001000.00000 55 D9 0.17129 -0.09657 0.000001000.00000 56 D10 -0.02317 0.03328 0.000001000.00000 57 D11 0.00003 -0.00439 0.000001000.00000 58 D12 -0.00382 -0.01665 0.000001000.00000 59 D13 0.01615 -0.00402 0.000001000.00000 60 D14 -0.00671 -0.00596 0.000001000.00000 61 D15 -0.01056 -0.01822 0.000001000.00000 62 D16 0.00941 -0.00560 0.000001000.00000 63 D17 -0.00603 0.00802 0.000001000.00000 64 D18 -0.00988 -0.00424 0.000001000.00000 65 D19 0.01009 0.00838 0.000001000.00000 66 D20 -0.05436 0.04514 0.000001000.00000 67 D21 -0.05247 0.03893 0.000001000.00000 68 D22 0.00609 -0.02256 0.000001000.00000 69 D23 0.00798 -0.02878 0.000001000.00000 70 D24 -0.15872 0.10683 0.000001000.00000 71 D25 -0.15683 0.10062 0.000001000.00000 72 D26 0.00551 -0.02694 0.000001000.00000 73 D27 -0.15860 0.09172 0.000001000.00000 74 D28 0.00758 -0.02372 0.000001000.00000 75 D29 -0.15653 0.09495 0.000001000.00000 76 D30 0.05506 -0.04340 0.000001000.00000 77 D31 0.05312 -0.04440 0.000001000.00000 78 D32 -0.00053 -0.00330 0.000001000.00000 79 D33 -0.00423 -0.01063 0.000001000.00000 80 D34 0.01600 -0.00142 0.000001000.00000 81 D35 -0.00686 -0.00251 0.000001000.00000 82 D36 -0.01057 -0.00983 0.000001000.00000 83 D37 0.00966 -0.00062 0.000001000.00000 84 D38 -0.00635 0.01546 0.000001000.00000 85 D39 -0.01006 0.00813 0.000001000.00000 86 D40 0.01017 0.01734 0.000001000.00000 87 D41 -0.05475 0.04582 0.000001000.00000 88 D42 -0.05268 0.04905 0.000001000.00000 RFO step: Lambda0=1.795666978D-06 Lambda=-3.82722061D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03826775 RMS(Int)= 0.00064617 Iteration 2 RMS(Cart)= 0.00079551 RMS(Int)= 0.00018623 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60814 0.00065 0.00000 0.00401 0.00406 2.61220 R2 2.02941 -0.00004 0.00000 0.00026 0.00026 2.02966 R3 2.02931 0.00013 0.00000 0.00062 0.00062 2.02994 R4 2.61052 -0.00098 0.00000 -0.00087 -0.00086 2.60966 R5 2.03418 -0.00029 0.00000 0.00005 0.00005 2.03423 R6 4.05793 0.00043 0.00000 -0.00962 -0.00963 4.04830 R7 2.02936 0.00001 0.00000 -0.00008 -0.00008 2.02928 R8 2.02930 -0.00002 0.00000 0.00050 0.00050 2.02980 R9 2.60808 0.00048 0.00000 0.00422 0.00420 2.61228 R10 2.03004 -0.00007 0.00000 -0.00053 -0.00053 2.02950 R11 2.02907 0.00000 0.00000 0.00031 0.00031 2.02938 R12 2.61159 -0.00033 0.00000 -0.00440 -0.00444 2.60715 R13 2.03383 0.00000 0.00000 0.00038 0.00038 2.03421 R14 2.02976 0.00014 0.00000 0.00041 0.00041 2.03018 R15 2.02907 0.00004 0.00000 0.00011 0.00011 2.02918 R16 4.06269 -0.00058 0.00000 -0.01875 -0.01874 4.04395 A1 2.08792 0.00016 0.00000 -0.00311 -0.00318 2.08474 A2 2.07635 -0.00008 0.00000 0.00052 0.00057 2.07692 A3 2.00536 -0.00010 0.00000 -0.00358 -0.00358 2.00178 A4 2.12303 0.00067 0.00000 -0.00594 -0.00629 2.11674 A5 2.05378 -0.00039 0.00000 0.00277 0.00294 2.05672 A6 2.05368 -0.00043 0.00000 0.00318 0.00331 2.05699 A7 1.79863 -0.00014 0.00000 0.00082 0.00016 1.79879 A8 2.08714 0.00006 0.00000 0.00614 0.00625 2.09339 A9 2.08171 -0.00033 0.00000 -0.01433 -0.01434 2.06737 A10 1.75676 0.00054 0.00000 0.00525 0.00550 1.76227 A11 1.59170 0.00008 0.00000 0.00799 0.00821 1.59991 A12 2.00386 0.00003 0.00000 0.00097 0.00086 2.00473 A13 1.80354 -0.00001 0.00000 0.00321 0.00252 1.80606 A14 1.58311 0.00047 0.00000 0.00857 0.00874 1.59185 A15 1.76158 0.00010 0.00000 0.01174 0.01211 1.77369 A16 2.07413 -0.00009 0.00000 -0.00014 -0.00014 2.07399 A17 2.09548 -0.00025 0.00000 -0.01235 -0.01233 2.08315 A18 2.00171 0.00009 0.00000 0.00149 0.00129 2.00300 A19 2.12227 0.00029 0.00000 0.00654 0.00624 2.12851 A20 2.05291 -0.00012 0.00000 -0.00202 -0.00192 2.05099 A21 2.05425 -0.00026 0.00000 -0.00601 -0.00588 2.04837 A22 2.06889 0.00049 0.00000 0.01351 0.01345 2.08233 A23 2.09083 -0.00020 0.00000 0.00633 0.00617 2.09700 A24 2.00363 -0.00013 0.00000 -0.00415 -0.00442 1.99921 A25 1.79422 0.00031 0.00000 0.01269 0.01218 1.80641 A26 1.76126 -0.00010 0.00000 0.01190 0.01218 1.77344 A27 1.59813 -0.00020 0.00000 -0.01327 -0.01320 1.58493 A28 1.80594 -0.00013 0.00000 -0.00456 -0.00511 1.80083 A29 1.59033 -0.00016 0.00000 -0.00343 -0.00330 1.58703 A30 1.76827 0.00000 0.00000 -0.02271 -0.02236 1.74591 D1 3.08099 -0.00021 0.00000 -0.01122 -0.01143 3.06956 D2 0.29053 0.00036 0.00000 -0.01195 -0.01203 0.27850 D3 -0.57940 -0.00029 0.00000 -0.02532 -0.02536 -0.60475 D4 2.91333 0.00028 0.00000 -0.02605 -0.02595 2.88738 D5 -1.14440 0.00070 0.00000 -0.01993 -0.01980 -1.16420 D6 -3.07265 0.00011 0.00000 -0.02982 -0.02965 -3.10230 D7 0.58159 0.00061 0.00000 -0.01454 -0.01459 0.56700 D8 1.64608 0.00014 0.00000 -0.01928 -0.01927 1.62681 D9 -0.28217 -0.00045 0.00000 -0.02917 -0.02913 -0.31130 D10 -2.91112 0.00005 0.00000 -0.01389 -0.01407 -2.92518 D11 -0.00443 -0.00019 0.00000 0.06515 0.06508 0.06065 D12 2.08844 -0.00016 0.00000 0.06788 0.06782 2.15626 D13 -2.18186 0.00005 0.00000 0.07252 0.07252 -2.10934 D14 2.15992 0.00004 0.00000 0.07433 0.07427 2.23419 D15 -2.03040 0.00008 0.00000 0.07706 0.07701 -1.95339 D16 -0.01751 0.00028 0.00000 0.08170 0.08170 0.06419 D17 -2.10681 0.00015 0.00000 0.07766 0.07765 -2.02917 D18 -0.01395 0.00019 0.00000 0.08040 0.08039 0.06644 D19 1.99894 0.00039 0.00000 0.08503 0.08508 2.08402 D20 1.13356 0.00009 0.00000 -0.03320 -0.03337 1.10019 D21 -1.65362 0.00041 0.00000 -0.02717 -0.02717 -1.68079 D22 -0.58272 -0.00043 0.00000 -0.04521 -0.04520 -0.62791 D23 2.91328 -0.00011 0.00000 -0.03918 -0.03900 2.87428 D24 3.07516 0.00008 0.00000 -0.02215 -0.02241 3.05275 D25 0.28798 0.00040 0.00000 -0.01611 -0.01621 0.27177 D26 0.59749 -0.00004 0.00000 -0.02454 -0.02455 0.57293 D27 -3.07650 0.00027 0.00000 0.00636 0.00664 -3.06986 D28 -2.89878 -0.00033 0.00000 -0.02980 -0.02998 -2.92875 D29 -0.28958 -0.00002 0.00000 0.00110 0.00122 -0.28836 D30 1.14987 -0.00037 0.00000 -0.03333 -0.03358 1.11629 D31 -1.64059 0.00020 0.00000 -0.03406 -0.03417 -1.67477 D32 -0.01141 0.00039 0.00000 0.05450 0.05453 0.04312 D33 -2.10124 -0.00006 0.00000 0.04216 0.04229 -2.05895 D34 2.16471 0.00011 0.00000 0.04988 0.04998 2.21469 D35 -2.17675 0.00014 0.00000 0.04819 0.04807 -2.12868 D36 2.01660 -0.00031 0.00000 0.03585 0.03583 2.05243 D37 -0.00063 -0.00014 0.00000 0.04357 0.04352 0.04289 D38 2.08649 0.00029 0.00000 0.05342 0.05335 2.13983 D39 -0.00334 -0.00015 0.00000 0.04107 0.04111 0.03777 D40 -2.02057 0.00002 0.00000 0.04879 0.04880 -1.97178 D41 -1.12706 0.00007 0.00000 -0.02222 -0.02196 -1.14902 D42 1.65986 -0.00022 0.00000 -0.02748 -0.02738 1.63248 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.109684 0.001800 NO RMS Displacement 0.038218 0.001200 NO Predicted change in Energy=-1.350953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581158 1.824575 -0.764333 2 6 0 -0.699395 1.720234 0.295101 3 6 0 0.463648 0.983087 0.190068 4 6 0 -0.252655 -1.026537 -0.003958 5 6 0 -1.626502 -0.877096 -0.037591 6 6 0 -2.261132 -0.184550 -1.048059 7 1 0 -2.508411 2.349641 -0.629816 8 1 0 -1.071871 1.934219 1.282144 9 1 0 -2.163610 -1.007053 0.886201 10 1 0 -1.846912 -0.203353 -2.039139 11 1 0 -3.323053 -0.029603 -1.011274 12 1 0 -1.191946 1.850361 -1.765205 13 1 0 1.115551 0.886711 1.037937 14 1 0 0.953853 0.933842 -0.764403 15 1 0 0.277652 -1.150292 -0.929628 16 1 0 0.204595 -1.502011 0.843453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382315 0.000000 3 C 2.408364 1.380973 0.000000 4 C 3.236037 2.798886 2.142270 0.000000 5 C 2.798078 2.777829 2.807282 1.382360 0.000000 6 C 2.139965 2.805585 3.212594 2.415175 1.379645 7 H 1.074052 2.127009 3.372361 4.108371 3.397106 8 H 2.111744 1.076467 2.110711 3.330353 3.154808 9 H 3.328909 3.151416 3.368641 2.108201 1.076460 10 H 2.410031 3.235067 3.422819 2.713162 2.123371 11 H 2.556003 3.413521 4.099740 3.381702 2.131804 12 H 1.074196 2.122358 2.704857 3.501543 3.257685 13 H 3.376390 2.130867 1.073847 2.572557 3.433167 14 H 2.686948 2.115229 1.074124 2.424257 3.235117 15 H 3.511742 3.270245 2.416530 1.073967 2.120417 16 H 4.103665 3.391276 2.582582 1.073899 2.125953 6 7 8 9 10 6 C 0.000000 7 H 2.580349 0.000000 8 H 3.366507 2.427306 0.000000 9 H 2.104135 3.699269 3.162238 0.000000 10 H 1.074324 2.990243 4.025025 3.050221 0.000000 11 H 1.073796 2.543610 3.766189 2.429018 1.807122 12 H 2.407971 1.808720 3.050867 4.017326 2.172961 13 H 4.111079 4.249079 2.437566 3.789758 4.408268 14 H 3.415757 3.742977 3.048389 4.026182 3.280617 15 H 2.718843 4.483477 4.028319 3.045901 2.577107 16 H 3.375402 4.936208 3.691815 2.419753 3.768890 11 12 13 14 15 11 H 0.000000 12 H 2.940118 0.000000 13 H 4.973943 3.756431 0.000000 14 H 4.391025 2.538911 1.810193 0.000000 15 H 3.771961 3.444100 2.953433 2.197307 0.000000 16 H 4.248800 4.471446 2.563915 3.013298 1.809105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100535 1.183340 0.155145 2 6 0 -1.386484 -0.041101 -0.419111 3 6 0 -1.039676 -1.223761 0.203887 4 6 0 1.101699 -1.187756 0.153508 5 6 0 1.390127 0.040755 -0.410842 6 6 0 1.038505 1.226120 0.201279 7 1 0 -1.323171 2.084689 -0.384846 8 1 0 -1.576618 -0.067493 -1.478325 9 1 0 1.582672 0.068742 -1.469573 10 1 0 1.031690 1.282180 1.274118 11 1 0 1.217602 2.162307 -0.293205 12 1 0 -1.140699 1.279197 1.224302 13 1 0 -1.239682 -2.162231 -0.278212 14 1 0 -1.045132 -1.257357 1.277472 15 1 0 1.151190 -1.291613 1.221296 16 1 0 1.320320 -2.084001 -0.396226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373566 3.7569710 2.3811737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8422685441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602620674 A.U. after 14 cycles Convg = 0.5759D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321000 0.000676744 0.001540504 2 6 0.000587618 0.001993083 -0.002078039 3 6 -0.000646204 -0.000737279 0.000894638 4 6 -0.000387876 0.000481583 -0.000659823 5 6 -0.000809629 -0.001771471 0.000144898 6 6 -0.000373241 0.001889690 -0.000568842 7 1 -0.000137092 -0.000155120 -0.000258456 8 1 -0.000160359 -0.000774129 -0.000289987 9 1 0.000285581 0.000850121 0.000224336 10 1 0.000148862 -0.001214897 0.000302916 11 1 -0.000147281 -0.001269950 0.000399001 12 1 0.000208306 0.000150259 0.000344224 13 1 -0.000173214 -0.000295925 0.000074398 14 1 0.000552995 -0.000103858 0.000156712 15 1 0.000474252 0.000503280 -0.000016573 16 1 0.000256283 -0.000222129 -0.000209906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078039 RMS 0.000768399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001312750 RMS 0.000366418 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.20614 0.00126 0.01125 0.01651 0.01842 Eigenvalues --- 0.02220 0.02329 0.02786 0.03006 0.03703 Eigenvalues --- 0.04154 0.04457 0.05346 0.05636 0.05798 Eigenvalues --- 0.05943 0.06504 0.06754 0.07037 0.07613 Eigenvalues --- 0.07865 0.09101 0.09799 0.12285 0.14688 Eigenvalues --- 0.15459 0.17228 0.25578 0.29829 0.36180 Eigenvalues --- 0.38051 0.38213 0.38237 0.38507 0.38748 Eigenvalues --- 0.38758 0.38932 0.38939 0.39368 0.41689 Eigenvalues --- 0.45185 0.480291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R12 1 0.56657 -0.56276 0.22842 -0.22756 -0.22656 R4 D2 D1 D24 D6 1 0.22475 -0.11845 -0.11633 0.10338 -0.10038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06488 -0.22756 0.00107 -0.20614 2 R2 0.00417 0.00141 -0.00032 0.00126 3 R3 0.00346 0.00328 -0.00100 0.01125 4 R4 -0.06441 0.22475 -0.00002 0.01651 5 R5 0.00000 -0.00011 -0.00041 0.01842 6 R6 0.57883 -0.56276 0.00018 0.02220 7 R7 -0.00418 -0.00196 0.00003 0.02329 8 R8 -0.00347 -0.00330 0.00000 0.02786 9 R9 -0.06485 0.22842 -0.00030 0.03006 10 R10 -0.00347 -0.00351 -0.00026 0.03703 11 R11 -0.00418 -0.00177 0.00085 0.04154 12 R12 0.06427 -0.22656 -0.00179 0.04457 13 R13 0.00000 0.00066 -0.00052 0.05346 14 R14 0.00346 0.00377 -0.00023 0.05636 15 R15 0.00417 0.00199 0.00049 0.05798 16 R16 -0.57924 0.56657 0.00045 0.05943 17 A1 -0.05334 0.04096 0.00068 0.06504 18 A2 -0.02821 0.04084 0.00043 0.06754 19 A3 -0.01120 -0.00947 -0.00061 0.07037 20 A4 -0.00291 0.00537 0.00063 0.07613 21 A5 -0.00868 0.00052 0.00005 0.07865 22 A6 0.01153 -0.00491 -0.00010 0.09101 23 A7 -0.10745 0.09436 0.00003 0.09799 24 A8 0.05380 -0.03450 0.00001 0.12285 25 A9 0.02699 -0.03573 -0.00067 0.14688 26 A10 -0.05447 -0.00092 0.00065 0.15459 27 A11 -0.01777 0.03068 0.00007 0.17228 28 A12 0.01132 0.00674 0.00108 0.25578 29 A13 -0.10853 0.08476 -0.00022 0.29829 30 A14 -0.00049 0.02382 0.00016 0.36180 31 A15 -0.03697 0.01580 -0.00003 0.38051 32 A16 0.01434 -0.03124 0.00034 0.38213 33 A17 0.03909 -0.03844 0.00007 0.38237 34 A18 0.02427 0.00487 -0.00009 0.38507 35 A19 0.00285 -0.00184 -0.00003 0.38748 36 A20 0.00865 -0.00601 0.00002 0.38758 37 A21 -0.01153 0.00913 -0.00014 0.38932 38 A22 -0.01121 0.02612 0.00026 0.38939 39 A23 -0.03761 0.03325 -0.00038 0.39368 40 A24 -0.02261 -0.00439 -0.00039 0.41689 41 A25 0.10743 -0.09670 -0.00042 0.45185 42 A26 0.05425 -0.01792 -0.00053 0.48029 43 A27 0.01773 -0.02561 0.000001000.00000 44 A28 0.10895 -0.08627 0.000001000.00000 45 A29 -0.00123 -0.02452 0.000001000.00000 46 A30 0.03665 -0.00253 0.000001000.00000 47 D1 0.17271 -0.11633 0.000001000.00000 48 D2 0.17062 -0.11845 0.000001000.00000 49 D3 -0.02076 0.02913 0.000001000.00000 50 D4 -0.02285 0.02701 0.000001000.00000 51 D5 0.05448 -0.05109 0.000001000.00000 52 D6 0.17297 -0.10038 0.000001000.00000 53 D7 -0.02083 0.02900 0.000001000.00000 54 D8 0.05267 -0.04792 0.000001000.00000 55 D9 0.17116 -0.09721 0.000001000.00000 56 D10 -0.02264 0.03216 0.000001000.00000 57 D11 -0.00193 0.00165 0.000001000.00000 58 D12 -0.00484 -0.01016 0.000001000.00000 59 D13 0.01549 0.00245 0.000001000.00000 60 D14 -0.00781 0.00059 0.000001000.00000 61 D15 -0.01072 -0.01122 0.000001000.00000 62 D16 0.00961 0.00139 0.000001000.00000 63 D17 -0.00711 0.01442 0.000001000.00000 64 D18 -0.01002 0.00261 0.000001000.00000 65 D19 0.01031 0.01522 0.000001000.00000 66 D20 -0.05532 0.04279 0.000001000.00000 67 D21 -0.05294 0.03692 0.000001000.00000 68 D22 0.00515 -0.02567 0.000001000.00000 69 D23 0.00753 -0.03153 0.000001000.00000 70 D24 -0.15866 0.10338 0.000001000.00000 71 D25 -0.15628 0.09751 0.000001000.00000 72 D26 0.00701 -0.02908 0.000001000.00000 73 D27 -0.15862 0.09231 0.000001000.00000 74 D28 0.00857 -0.02618 0.000001000.00000 75 D29 -0.15706 0.09521 0.000001000.00000 76 D30 0.05524 -0.04570 0.000001000.00000 77 D31 0.05315 -0.04782 0.000001000.00000 78 D32 0.00262 -0.00196 0.000001000.00000 79 D33 -0.00244 -0.00871 0.000001000.00000 80 D34 0.01719 0.00101 0.000001000.00000 81 D35 -0.00613 0.00038 0.000001000.00000 82 D36 -0.01119 -0.00636 0.000001000.00000 83 D37 0.00844 0.00336 0.000001000.00000 84 D38 -0.00493 0.01814 0.000001000.00000 85 D39 -0.00998 0.01139 0.000001000.00000 86 D40 0.00965 0.02111 0.000001000.00000 87 D41 -0.05366 0.04378 0.000001000.00000 88 D42 -0.05210 0.04668 0.000001000.00000 RFO step: Lambda0=5.574254484D-06 Lambda=-3.01005156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02884277 RMS(Int)= 0.00036128 Iteration 2 RMS(Cart)= 0.00045094 RMS(Int)= 0.00010449 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61220 -0.00093 0.00000 -0.00177 -0.00177 2.61043 R2 2.02966 0.00001 0.00000 -0.00018 -0.00018 2.02948 R3 2.02994 -0.00024 0.00000 -0.00011 -0.00011 2.02983 R4 2.60966 0.00015 0.00000 0.00055 0.00056 2.61022 R5 2.03423 -0.00036 0.00000 0.00002 0.00002 2.03425 R6 4.04830 -0.00038 0.00000 -0.00536 -0.00537 4.04293 R7 2.02928 -0.00002 0.00000 0.00020 0.00020 2.02948 R8 2.02980 0.00012 0.00000 -0.00006 -0.00006 2.02974 R9 2.61228 0.00022 0.00000 -0.00087 -0.00088 2.61140 R10 2.02950 0.00019 0.00000 0.00060 0.00060 2.03010 R11 2.02938 0.00004 0.00000 -0.00007 -0.00007 2.02930 R12 2.60715 -0.00013 0.00000 0.00333 0.00333 2.61049 R13 2.03421 -0.00005 0.00000 -0.00007 -0.00007 2.03414 R14 2.03018 -0.00020 0.00000 -0.00009 -0.00009 2.03008 R15 2.02918 -0.00002 0.00000 0.00016 0.00016 2.02934 R16 4.04395 0.00131 0.00000 -0.00011 -0.00009 4.04385 A1 2.08474 0.00029 0.00000 0.00313 0.00314 2.08788 A2 2.07692 -0.00025 0.00000 -0.00040 -0.00039 2.07653 A3 2.00178 -0.00003 0.00000 0.00018 0.00018 2.00196 A4 2.11674 0.00059 0.00000 0.00428 0.00407 2.12081 A5 2.05672 -0.00036 0.00000 -0.00389 -0.00382 2.05290 A6 2.05699 -0.00038 0.00000 -0.00406 -0.00400 2.05298 A7 1.79879 0.00013 0.00000 0.00249 0.00211 1.80091 A8 2.09339 0.00022 0.00000 -0.00552 -0.00545 2.08794 A9 2.06737 -0.00002 0.00000 0.00877 0.00879 2.07616 A10 1.76227 -0.00027 0.00000 -0.00149 -0.00132 1.76095 A11 1.59991 -0.00001 0.00000 -0.00293 -0.00284 1.59707 A12 2.00473 -0.00014 0.00000 -0.00209 -0.00212 2.00261 A13 1.80606 0.00017 0.00000 0.00046 0.00006 1.80612 A14 1.59185 -0.00034 0.00000 -0.00103 -0.00091 1.59094 A15 1.77369 -0.00010 0.00000 -0.00707 -0.00688 1.76680 A16 2.07399 0.00057 0.00000 -0.00204 -0.00202 2.07198 A17 2.08315 -0.00028 0.00000 0.00657 0.00664 2.08978 A18 2.00300 -0.00014 0.00000 -0.00095 -0.00100 2.00200 A19 2.12851 -0.00003 0.00000 -0.00604 -0.00622 2.12229 A20 2.05099 -0.00014 0.00000 0.00095 0.00100 2.05199 A21 2.04837 0.00007 0.00000 0.00346 0.00353 2.05189 A22 2.08233 -0.00052 0.00000 -0.00884 -0.00890 2.07344 A23 2.09700 -0.00048 0.00000 -0.00648 -0.00659 2.09040 A24 1.99921 0.00037 0.00000 0.00271 0.00251 2.00172 A25 1.80641 -0.00017 0.00000 -0.00420 -0.00449 1.80192 A26 1.77344 -0.00013 0.00000 -0.01043 -0.01027 1.76317 A27 1.58493 0.00026 0.00000 0.00931 0.00937 1.59430 A28 1.80083 -0.00009 0.00000 0.00426 0.00400 1.80483 A29 1.58703 0.00068 0.00000 0.00577 0.00584 1.59286 A30 1.74591 0.00082 0.00000 0.01668 0.01689 1.76279 D1 3.06956 -0.00039 0.00000 0.00493 0.00481 3.07437 D2 0.27850 0.00018 0.00000 0.01755 0.01751 0.29601 D3 -0.60475 -0.00037 0.00000 0.01094 0.01092 -0.59383 D4 2.88738 0.00020 0.00000 0.02355 0.02362 2.91099 D5 -1.16420 0.00030 0.00000 0.02191 0.02200 -1.14220 D6 -3.10230 0.00044 0.00000 0.02460 0.02471 -3.07759 D7 0.56700 0.00036 0.00000 0.02274 0.02274 0.58974 D8 1.62681 -0.00026 0.00000 0.00933 0.00934 1.63615 D9 -0.31130 -0.00012 0.00000 0.01202 0.01205 -0.29925 D10 -2.92518 -0.00020 0.00000 0.01016 0.01008 -2.91510 D11 0.06065 -0.00059 0.00000 -0.05029 -0.05030 0.01036 D12 2.15626 -0.00007 0.00000 -0.05263 -0.05265 2.10361 D13 -2.10934 -0.00031 0.00000 -0.05472 -0.05471 -2.16405 D14 2.23419 -0.00041 0.00000 -0.05599 -0.05600 2.17819 D15 -1.95339 0.00011 0.00000 -0.05833 -0.05835 -2.01175 D16 0.06419 -0.00013 0.00000 -0.06042 -0.06042 0.00378 D17 -2.02917 -0.00059 0.00000 -0.05899 -0.05899 -2.08815 D18 0.06644 -0.00007 0.00000 -0.06134 -0.06134 0.00510 D19 2.08402 -0.00031 0.00000 -0.06342 -0.06340 2.02062 D20 1.10019 0.00011 0.00000 0.02453 0.02444 1.12464 D21 -1.68079 0.00040 0.00000 0.02891 0.02891 -1.65188 D22 -0.62791 0.00023 0.00000 0.02614 0.02616 -0.60176 D23 2.87428 0.00052 0.00000 0.03053 0.03063 2.90491 D24 3.05275 -0.00003 0.00000 0.01923 0.01911 3.07186 D25 0.27177 0.00026 0.00000 0.02362 0.02358 0.29534 D26 0.57293 0.00080 0.00000 0.02432 0.02431 0.59724 D27 -3.06986 -0.00053 0.00000 -0.00307 -0.00289 -3.07275 D28 -2.92875 0.00047 0.00000 0.01945 0.01935 -2.90940 D29 -0.28836 -0.00086 0.00000 -0.00793 -0.00786 -0.29622 D30 1.11629 -0.00024 0.00000 0.01937 0.01925 1.13554 D31 -1.67477 0.00032 0.00000 0.03199 0.03195 -1.64282 D32 0.04312 0.00005 0.00000 -0.03914 -0.03913 0.00399 D33 -2.05895 0.00042 0.00000 -0.03224 -0.03218 -2.09113 D34 2.21469 -0.00017 0.00000 -0.03787 -0.03783 2.17686 D35 -2.12868 -0.00014 0.00000 -0.03637 -0.03642 -2.16510 D36 2.05243 0.00023 0.00000 -0.02947 -0.02946 2.02297 D37 0.04289 -0.00037 0.00000 -0.03510 -0.03512 0.00777 D38 2.13983 -0.00016 0.00000 -0.03755 -0.03757 2.10226 D39 0.03777 0.00021 0.00000 -0.03065 -0.03062 0.00715 D40 -1.97178 -0.00039 0.00000 -0.03627 -0.03627 -2.00805 D41 -1.14902 0.00022 0.00000 0.01772 0.01787 -1.13115 D42 1.63248 -0.00011 0.00000 0.01285 0.01291 1.64539 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.083223 0.001800 NO RMS Displacement 0.028847 0.001200 NO Predicted change in Energy=-1.561029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567797 1.823992 -0.782374 2 6 0 -0.701764 1.723240 0.289097 3 6 0 0.461588 0.982791 0.209992 4 6 0 -0.250360 -1.020897 -0.025632 5 6 0 -1.624630 -0.876035 -0.030571 6 6 0 -2.275503 -0.180173 -1.030787 7 1 0 -2.493701 2.356061 -0.668430 8 1 0 -1.093895 1.933624 1.269288 9 1 0 -2.142678 -1.006139 0.903979 10 1 0 -1.882135 -0.220583 -2.029632 11 1 0 -3.337408 -0.031208 -0.972574 12 1 0 -1.164968 1.832113 -1.778084 13 1 0 1.083383 0.876387 1.079143 14 1 0 0.985983 0.936685 -0.726256 15 1 0 0.262049 -1.115597 -0.965075 16 1 0 0.230488 -1.512082 0.799414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381381 0.000000 3 C 2.410562 1.381271 0.000000 4 C 3.225165 2.798769 2.139429 0.000000 5 C 2.803317 2.776706 2.804533 1.381892 0.000000 6 C 2.139915 2.800309 3.222372 2.412127 1.381409 7 H 1.073955 2.127994 3.375089 4.104828 3.407139 8 H 2.108534 1.076477 2.108488 3.334301 3.140939 9 H 3.344236 3.147034 3.349576 2.108379 1.076423 10 H 2.415523 3.247804 3.457898 2.705403 2.119474 11 H 2.570889 3.408302 4.105974 3.377284 2.129486 12 H 1.074139 2.121237 2.705453 3.470917 3.255635 13 H 3.375197 2.127928 1.073953 2.568869 3.411126 14 H 2.704118 2.120872 1.074093 2.418997 3.253495 15 H 3.467405 3.249750 2.413261 1.074283 2.119019 16 H 4.106735 3.405411 2.573949 1.073861 2.129529 6 7 8 9 10 6 C 0.000000 7 H 2.571264 0.000000 8 H 3.339862 2.427480 0.000000 9 H 2.107886 3.728281 3.142547 0.000000 10 H 1.074274 2.977580 4.018060 3.048124 0.000000 11 H 1.073881 2.550177 3.730933 2.428852 1.808605 12 H 2.416824 1.808696 3.049890 4.025550 2.188874 13 H 4.104904 4.247231 2.427847 3.739259 4.434200 14 H 3.460839 3.758480 3.049914 4.027499 3.356212 15 H 2.705274 4.442360 4.016057 3.047631 2.555750 16 H 3.376923 4.953615 3.721245 2.428751 3.759607 11 12 13 14 15 11 H 0.000000 12 H 2.973265 0.000000 13 H 4.957486 3.759287 0.000000 14 H 4.437251 2.556311 1.809030 0.000000 15 H 3.759261 3.374368 2.970088 2.189287 0.000000 16 H 4.250036 4.446845 2.551561 2.982432 1.808761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073676 -1.203829 0.175437 2 6 0 1.386246 0.003884 -0.417810 3 6 0 1.068219 1.206718 0.182157 4 6 0 -1.071198 1.204741 0.175503 5 6 0 -1.390446 -0.003892 -0.413491 6 6 0 -1.066226 -1.207372 0.182167 7 1 0 1.278887 -2.120176 -0.345692 8 1 0 1.564042 0.007224 -1.479497 9 1 0 -1.578465 -0.007362 -1.473360 10 1 0 -1.086445 -1.276337 1.254034 11 1 0 -1.271232 -2.128419 -0.330537 12 1 0 1.102411 -1.280361 1.246461 13 1 0 1.271959 2.127029 -0.332521 14 1 0 1.093035 1.275922 1.253730 15 1 0 -1.096238 1.279384 1.246897 16 1 0 -1.279573 2.121590 -0.343290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372970 3.7604158 2.3825932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8759753393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602784045 A.U. after 13 cycles Convg = 0.6839D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000627303 -0.000082901 0.000737184 2 6 0.000841496 0.001238793 -0.001253014 3 6 -0.000341863 -0.000528500 0.001205248 4 6 -0.000281071 0.000114557 -0.000508190 5 6 -0.000057517 -0.000799983 -0.000241016 6 6 0.000112972 -0.000089702 0.000047225 7 1 0.000023117 0.000065414 -0.000067097 8 1 -0.000024153 -0.000360329 -0.000209590 9 1 0.000155497 0.000455491 0.000043841 10 1 -0.000075225 -0.000030058 0.000003913 11 1 -0.000024901 -0.000199897 0.000093083 12 1 0.000189085 0.000106744 0.000116444 13 1 0.000122375 0.000069569 -0.000077837 14 1 -0.000040137 0.000199682 -0.000034001 15 1 0.000121701 -0.000117967 0.000094739 16 1 -0.000094071 -0.000040912 0.000049066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253014 RMS 0.000416661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000534000 RMS 0.000160133 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 Eigenvalues --- -0.20647 0.00167 0.01077 0.01649 0.01801 Eigenvalues --- 0.02159 0.02332 0.02780 0.03002 0.03528 Eigenvalues --- 0.04125 0.04664 0.05403 0.05639 0.05841 Eigenvalues --- 0.05942 0.06466 0.06727 0.07060 0.07591 Eigenvalues --- 0.07858 0.09099 0.09789 0.12247 0.14552 Eigenvalues --- 0.15362 0.17295 0.25054 0.29831 0.36171 Eigenvalues --- 0.38051 0.38214 0.38237 0.38506 0.38749 Eigenvalues --- 0.38758 0.38932 0.38940 0.39307 0.41713 Eigenvalues --- 0.45293 0.479731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R1 R12 1 0.56561 -0.56196 -0.22873 0.22747 0.22612 R4 D1 D2 D24 D25 1 -0.22500 0.11875 0.11726 -0.10495 -0.10131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 0.22747 -0.00012 -0.20647 2 R2 0.00417 -0.00143 -0.00003 0.00167 3 R3 0.00346 -0.00328 -0.00018 0.01077 4 R4 -0.06467 -0.22500 0.00002 0.01649 5 R5 0.00000 -0.00008 -0.00009 0.01801 6 R6 0.57893 0.56561 0.00015 0.02159 7 R7 -0.00418 0.00190 -0.00007 0.02332 8 R8 -0.00347 0.00320 0.00006 0.02780 9 R9 -0.06454 -0.22873 -0.00010 0.03002 10 R10 -0.00347 0.00339 0.00029 0.03528 11 R11 -0.00418 0.00173 0.00005 0.04125 12 R12 0.06442 0.22612 -0.00007 0.04664 13 R13 0.00000 -0.00074 0.00001 0.05403 14 R14 0.00346 -0.00378 0.00004 0.05639 15 R15 0.00417 -0.00201 0.00006 0.05841 16 R16 -0.57912 -0.56196 0.00008 0.05942 17 A1 -0.05291 -0.04078 0.00011 0.06466 18 A2 -0.02767 -0.04149 0.00014 0.06727 19 A3 -0.01102 0.01042 0.00010 0.07060 20 A4 -0.00037 -0.00264 -0.00025 0.07591 21 A5 -0.00982 -0.00113 0.00001 0.07858 22 A6 0.01016 0.00398 -0.00007 0.09099 23 A7 -0.10745 -0.09423 0.00003 0.09789 24 A8 0.05287 0.03453 0.00000 0.12247 25 A9 0.02760 0.03626 -0.00032 0.14552 26 A10 -0.05458 -0.00001 0.00036 0.15362 27 A11 -0.01732 -0.03185 0.00008 0.17295 28 A12 0.01103 -0.00653 0.00113 0.25054 29 A13 -0.10862 -0.08551 -0.00001 0.29831 30 A14 -0.00038 -0.02576 0.00015 0.36171 31 A15 -0.03661 -0.01617 0.00000 0.38051 32 A16 0.01337 0.03159 0.00003 0.38214 33 A17 0.03920 0.03898 0.00002 0.38237 34 A18 0.02395 -0.00515 -0.00009 0.38506 35 A19 0.00033 0.00002 -0.00001 0.38749 36 A20 0.00990 0.00720 0.00000 0.38758 37 A21 -0.01026 -0.00788 -0.00003 0.38932 38 A22 -0.01315 -0.02777 0.00003 0.38940 39 A23 -0.03895 -0.03406 -0.00041 0.39307 40 A24 -0.02382 0.00345 -0.00006 0.41713 41 A25 0.10754 0.09601 -0.00011 0.45293 42 A26 0.05443 0.01934 -0.00045 0.47973 43 A27 0.01728 0.02573 0.000001000.00000 44 A28 0.10880 0.08577 0.000001000.00000 45 A29 0.00002 0.02549 0.000001000.00000 46 A30 0.03669 0.00285 0.000001000.00000 47 D1 0.17289 0.11875 0.000001000.00000 48 D2 0.17092 0.11726 0.000001000.00000 49 D3 -0.02101 -0.02778 0.000001000.00000 50 D4 -0.02298 -0.02927 0.000001000.00000 51 D5 0.05498 0.04934 0.000001000.00000 52 D6 0.17305 0.09899 0.000001000.00000 53 D7 -0.02090 -0.03307 0.000001000.00000 54 D8 0.05297 0.04982 0.000001000.00000 55 D9 0.17105 0.09947 0.000001000.00000 56 D10 -0.02291 -0.03259 0.000001000.00000 57 D11 -0.00046 -0.00005 0.000001000.00000 58 D12 -0.00418 0.01161 0.000001000.00000 59 D13 0.01602 -0.00148 0.000001000.00000 60 D14 -0.00707 0.00096 0.000001000.00000 61 D15 -0.01079 0.01263 0.000001000.00000 62 D16 0.00942 -0.00046 0.000001000.00000 63 D17 -0.00628 -0.01293 0.000001000.00000 64 D18 -0.01000 -0.00126 0.000001000.00000 65 D19 0.01021 -0.01436 0.000001000.00000 66 D20 -0.05484 -0.04298 0.000001000.00000 67 D21 -0.05271 -0.03934 0.000001000.00000 68 D22 0.00554 0.02784 0.000001000.00000 69 D23 0.00767 0.03148 0.000001000.00000 70 D24 -0.15863 -0.10495 0.000001000.00000 71 D25 -0.15650 -0.10131 0.000001000.00000 72 D26 0.00595 0.02794 0.000001000.00000 73 D27 -0.15843 -0.09206 0.000001000.00000 74 D28 0.00785 0.02731 0.000001000.00000 75 D29 -0.15653 -0.09269 0.000001000.00000 76 D30 0.05485 0.04671 0.000001000.00000 77 D31 0.05289 0.04521 0.000001000.00000 78 D32 0.00024 -0.00036 0.000001000.00000 79 D33 -0.00385 0.00719 0.000001000.00000 80 D34 0.01627 -0.00244 0.000001000.00000 81 D35 -0.00684 -0.00157 0.000001000.00000 82 D36 -0.01093 0.00598 0.000001000.00000 83 D37 0.00920 -0.00365 0.000001000.00000 84 D38 -0.00593 -0.02039 0.000001000.00000 85 D39 -0.01003 -0.01285 0.000001000.00000 86 D40 0.01010 -0.02247 0.000001000.00000 87 D41 -0.05443 -0.04420 0.000001000.00000 88 D42 -0.05254 -0.04483 0.000001000.00000 RFO step: Lambda0=6.541495695D-08 Lambda=-1.76706326D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331343 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61043 -0.00024 0.00000 -0.00013 -0.00013 2.61030 R2 2.02948 0.00001 0.00000 -0.00001 -0.00001 2.02947 R3 2.02983 -0.00004 0.00000 0.00006 0.00006 2.02989 R4 2.61022 -0.00007 0.00000 0.00035 0.00035 2.61057 R5 2.03425 -0.00025 0.00000 -0.00003 -0.00003 2.03421 R6 4.04293 0.00030 0.00000 -0.00154 -0.00154 4.04140 R7 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R8 2.02974 0.00000 0.00000 0.00012 0.00012 2.02986 R9 2.61140 -0.00018 0.00000 -0.00062 -0.00062 2.61077 R10 2.03010 -0.00001 0.00000 -0.00001 -0.00001 2.03009 R11 2.02930 0.00001 0.00000 0.00004 0.00004 2.02934 R12 2.61049 -0.00016 0.00000 0.00015 0.00015 2.61064 R13 2.03414 -0.00009 0.00000 -0.00028 -0.00028 2.03386 R14 2.03008 -0.00003 0.00000 -0.00001 -0.00001 2.03007 R15 2.02934 0.00000 0.00000 0.00003 0.00003 2.02937 R16 4.04385 0.00046 0.00000 -0.00070 -0.00070 4.04316 A1 2.08788 0.00005 0.00000 0.00001 0.00001 2.08789 A2 2.07653 -0.00014 0.00000 -0.00068 -0.00068 2.07585 A3 2.00196 0.00002 0.00000 -0.00028 -0.00028 2.00168 A4 2.12081 0.00053 0.00000 0.00211 0.00210 2.12292 A5 2.05290 -0.00029 0.00000 -0.00209 -0.00209 2.05081 A6 2.05298 -0.00033 0.00000 -0.00188 -0.00188 2.05110 A7 1.80091 0.00001 0.00000 0.00173 0.00172 1.80263 A8 2.08794 0.00011 0.00000 -0.00009 -0.00009 2.08784 A9 2.07616 -0.00019 0.00000 -0.00014 -0.00014 2.07602 A10 1.76095 0.00014 0.00000 0.00047 0.00047 1.76142 A11 1.59707 0.00000 0.00000 -0.00024 -0.00024 1.59682 A12 2.00261 0.00000 0.00000 -0.00082 -0.00082 2.00179 A13 1.80612 -0.00002 0.00000 -0.00127 -0.00127 1.80484 A14 1.59094 0.00008 0.00000 0.00187 0.00188 1.59282 A15 1.76680 0.00001 0.00000 -0.00215 -0.00214 1.76466 A16 2.07198 0.00017 0.00000 0.00081 0.00082 2.07279 A17 2.08978 -0.00016 0.00000 0.00045 0.00045 2.09023 A18 2.00200 -0.00004 0.00000 -0.00042 -0.00042 2.00158 A19 2.12229 0.00027 0.00000 0.00031 0.00030 2.12259 A20 2.05199 -0.00015 0.00000 -0.00076 -0.00076 2.05124 A21 2.05189 -0.00018 0.00000 -0.00037 -0.00037 2.05153 A22 2.07344 0.00003 0.00000 -0.00067 -0.00068 2.07276 A23 2.09040 -0.00012 0.00000 -0.00083 -0.00083 2.08957 A24 2.00172 0.00002 0.00000 0.00010 0.00009 2.00181 A25 1.80192 -0.00005 0.00000 0.00076 0.00075 1.80267 A26 1.76317 0.00014 0.00000 -0.00027 -0.00027 1.76290 A27 1.59430 0.00005 0.00000 0.00138 0.00139 1.59568 A28 1.80483 0.00000 0.00000 -0.00068 -0.00069 1.80414 A29 1.59286 0.00005 0.00000 0.00200 0.00200 1.59486 A30 1.76279 0.00010 0.00000 0.00162 0.00163 1.76442 D1 3.07437 -0.00017 0.00000 -0.00227 -0.00227 3.07210 D2 0.29601 0.00018 0.00000 0.00390 0.00390 0.29991 D3 -0.59383 -0.00031 0.00000 -0.00434 -0.00434 -0.59818 D4 2.91099 0.00005 0.00000 0.00183 0.00183 2.91282 D5 -1.14220 0.00037 0.00000 0.00658 0.00659 -1.13561 D6 -3.07759 0.00013 0.00000 0.00484 0.00484 -3.07274 D7 0.58974 0.00031 0.00000 0.00728 0.00728 0.59702 D8 1.63615 0.00002 0.00000 0.00037 0.00038 1.63652 D9 -0.29925 -0.00022 0.00000 -0.00137 -0.00137 -0.30061 D10 -2.91510 -0.00004 0.00000 0.00107 0.00107 -2.91403 D11 0.01036 -0.00027 0.00000 -0.00713 -0.00713 0.00323 D12 2.10361 -0.00008 0.00000 -0.00594 -0.00594 2.09766 D13 -2.16405 -0.00009 0.00000 -0.00620 -0.00620 -2.17025 D14 2.17819 -0.00009 0.00000 -0.00636 -0.00636 2.17183 D15 -2.01175 0.00011 0.00000 -0.00518 -0.00518 -2.01692 D16 0.00378 0.00009 0.00000 -0.00543 -0.00543 -0.00165 D17 -2.08815 -0.00008 0.00000 -0.00720 -0.00720 -2.09535 D18 0.00510 0.00012 0.00000 -0.00601 -0.00601 -0.00092 D19 2.02062 0.00010 0.00000 -0.00627 -0.00627 2.01435 D20 1.12464 0.00001 0.00000 0.00489 0.00489 1.12953 D21 -1.65188 0.00021 0.00000 0.00749 0.00749 -1.64439 D22 -0.60176 -0.00014 0.00000 0.00315 0.00315 -0.59860 D23 2.90491 0.00007 0.00000 0.00575 0.00575 2.91066 D24 3.07186 -0.00008 0.00000 0.00153 0.00153 3.07339 D25 0.29534 0.00013 0.00000 0.00413 0.00413 0.29948 D26 0.59724 0.00013 0.00000 0.00116 0.00116 0.59840 D27 -3.07275 -0.00001 0.00000 -0.00173 -0.00173 -3.07449 D28 -2.90940 -0.00007 0.00000 -0.00152 -0.00152 -2.91093 D29 -0.29622 -0.00021 0.00000 -0.00441 -0.00441 -0.30063 D30 1.13554 -0.00033 0.00000 -0.00247 -0.00247 1.13307 D31 -1.64282 0.00003 0.00000 0.00370 0.00370 -1.63912 D32 0.00399 0.00010 0.00000 -0.00219 -0.00219 0.00180 D33 -2.09113 0.00006 0.00000 -0.00195 -0.00195 -2.09307 D34 2.17686 0.00001 0.00000 -0.00269 -0.00269 2.17417 D35 -2.16510 0.00001 0.00000 -0.00238 -0.00238 -2.16748 D36 2.02297 -0.00004 0.00000 -0.00214 -0.00214 2.02083 D37 0.00777 -0.00008 0.00000 -0.00289 -0.00289 0.00488 D38 2.10226 -0.00004 0.00000 -0.00237 -0.00237 2.09989 D39 0.00715 -0.00009 0.00000 -0.00214 -0.00214 0.00501 D40 -2.00805 -0.00013 0.00000 -0.00288 -0.00288 -2.01093 D41 -1.13115 0.00006 0.00000 -0.00059 -0.00059 -1.13173 D42 1.64539 -0.00014 0.00000 -0.00326 -0.00326 1.64213 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.010252 0.001800 NO RMS Displacement 0.003314 0.001200 NO Predicted change in Energy=-8.819672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567587 1.823568 -0.783829 2 6 0 -0.701299 1.724302 0.287483 3 6 0 0.461131 0.981591 0.212925 4 6 0 -0.249844 -1.020859 -0.028695 5 6 0 -1.623688 -0.875045 -0.030524 6 6 0 -2.276853 -0.179944 -1.029884 7 1 0 -2.493184 2.356297 -0.670542 8 1 0 -1.095934 1.933458 1.266913 9 1 0 -2.138558 -1.001365 0.906127 10 1 0 -1.886235 -0.223046 -2.029690 11 1 0 -3.338789 -0.032140 -0.969067 12 1 0 -1.164255 1.831592 -1.779373 13 1 0 1.079347 0.874247 1.084509 14 1 0 0.990145 0.936286 -0.720831 15 1 0 0.261326 -1.114161 -0.968944 16 1 0 0.232929 -1.512603 0.794920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381311 0.000000 3 C 2.412082 1.381456 0.000000 4 C 3.224506 2.799945 2.138615 0.000000 5 C 2.802342 2.776424 2.802290 1.381562 0.000000 6 C 2.139547 2.800711 3.223398 2.412112 1.381489 7 H 1.073947 2.127929 3.376137 4.104842 3.406936 8 H 2.107149 1.076459 2.107461 3.335035 3.138400 9 H 3.340989 3.142880 3.342309 2.107490 1.076273 10 H 2.417091 3.250466 3.462744 2.705229 2.119127 11 H 2.571988 3.408865 4.106598 3.376900 2.129067 12 H 1.074173 2.120786 2.708067 3.469510 3.255062 13 H 3.376116 2.128038 1.073953 2.568540 3.407303 14 H 2.707994 2.121002 1.074154 2.418066 3.254161 15 H 3.465464 3.249943 2.414314 1.074276 2.119218 16 H 4.106622 3.407027 2.571342 1.073882 2.129522 6 7 8 9 10 6 C 0.000000 7 H 2.570689 0.000000 8 H 3.337112 2.425867 0.000000 9 H 2.107605 3.726331 3.135350 0.000000 10 H 1.074268 2.978032 4.017795 3.047699 0.000000 11 H 1.073896 2.551234 3.727410 2.428231 1.808668 12 H 2.417827 1.808555 3.048754 4.023285 2.192133 13 H 4.104395 4.247312 2.426324 3.728895 4.438126 14 H 3.466232 3.761986 3.049131 4.023713 3.366114 15 H 2.705333 4.440771 4.016116 3.047631 2.555638 16 H 3.377114 4.954559 3.723438 2.428515 3.759287 11 12 13 14 15 11 H 0.000000 12 H 2.976355 0.000000 13 H 4.955668 3.761925 0.000000 14 H 4.442875 2.561937 1.808607 0.000000 15 H 3.759202 3.371429 2.973146 2.190221 0.000000 16 H 4.249776 4.445531 2.548988 2.977908 1.808530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071438 -1.205410 0.177345 2 6 0 1.387414 0.001490 -0.415591 3 6 0 1.068696 1.206670 0.179710 4 6 0 -1.069917 1.205408 0.177538 5 6 0 -1.389009 -0.001523 -0.414247 6 6 0 -1.068107 -1.206703 0.179953 7 1 0 1.276406 -2.122298 -0.342912 8 1 0 1.563791 0.002542 -1.477502 9 1 0 -1.571554 -0.002580 -1.474926 10 1 0 -1.092608 -1.277354 1.251616 11 1 0 -1.274813 -2.126053 -0.335140 12 1 0 1.099519 -1.281393 1.248459 13 1 0 1.272166 2.125009 -0.338583 14 1 0 1.095518 1.280540 1.250985 15 1 0 -1.094701 1.278282 1.249053 16 1 0 -1.276821 2.123721 -0.339294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357477 3.7625442 2.3825813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8846554945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602796049 A.U. after 11 cycles Convg = 0.2578D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357825 -0.000006103 0.000321378 2 6 0.000526127 0.000706958 -0.000527146 3 6 -0.000189659 -0.000213105 0.000672880 4 6 -0.000018346 0.000186932 -0.000331304 5 6 -0.000151042 -0.000689998 -0.000264766 6 6 0.000187598 -0.000223711 0.000084806 7 1 0.000034813 0.000070552 -0.000029939 8 1 0.000014812 -0.000192999 -0.000105085 9 1 0.000027773 0.000249018 0.000088688 10 1 -0.000075679 0.000078036 -0.000035768 11 1 -0.000000836 -0.000033452 0.000087822 12 1 0.000111556 0.000002683 0.000034163 13 1 0.000077057 0.000130395 -0.000038266 14 1 -0.000074309 0.000117807 -0.000061604 15 1 0.000042162 -0.000137206 0.000040353 16 1 -0.000154200 -0.000045806 0.000063787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706958 RMS 0.000245291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000334906 RMS 0.000098663 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.20698 0.00043 0.01169 0.01628 0.01756 Eigenvalues --- 0.01985 0.02318 0.02751 0.03007 0.03423 Eigenvalues --- 0.04159 0.04835 0.05419 0.05641 0.05878 Eigenvalues --- 0.05972 0.06379 0.06692 0.07035 0.07576 Eigenvalues --- 0.07852 0.09118 0.09771 0.12230 0.14030 Eigenvalues --- 0.15326 0.17333 0.23645 0.29832 0.36132 Eigenvalues --- 0.38051 0.38215 0.38237 0.38503 0.38749 Eigenvalues --- 0.38759 0.38933 0.38940 0.39189 0.41730 Eigenvalues --- 0.45377 0.477901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R1 R12 1 0.56587 -0.56043 -0.22874 0.22758 0.22589 R4 D1 D2 D24 D25 1 -0.22515 0.12085 0.11768 -0.10603 -0.10269 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06479 0.22758 -0.00002 -0.20698 2 R2 0.00417 -0.00141 -0.00008 0.00043 3 R3 0.00347 -0.00320 -0.00011 0.01169 4 R4 -0.06477 -0.22515 -0.00004 0.01628 5 R5 0.00000 -0.00020 -0.00012 0.01756 6 R6 0.57901 0.56587 -0.00014 0.01985 7 R7 -0.00417 0.00190 0.00002 0.02318 8 R8 -0.00347 0.00308 0.00006 0.02751 9 R9 -0.06441 -0.22874 0.00003 0.03007 10 R10 -0.00347 0.00333 -0.00011 0.03423 11 R11 -0.00417 0.00168 0.00008 0.04159 12 R12 0.06436 0.22589 0.00006 0.04835 13 R13 0.00000 -0.00073 0.00009 0.05419 14 R14 0.00347 -0.00368 0.00006 0.05641 15 R15 0.00417 -0.00201 -0.00008 0.05878 16 R16 -0.57914 -0.56043 -0.00001 0.05972 17 A1 -0.05317 -0.04148 -0.00010 0.06379 18 A2 -0.02772 -0.04249 0.00005 0.06692 19 A3 -0.01112 0.01084 -0.00013 0.07035 20 A4 -0.00013 -0.00289 -0.00006 0.07576 21 A5 -0.00981 -0.00058 0.00001 0.07852 22 A6 0.00993 0.00422 0.00001 0.09118 23 A7 -0.10757 -0.09431 0.00007 0.09771 24 A8 0.05310 0.03457 0.00000 0.12230 25 A9 0.02772 0.03662 -0.00045 0.14030 26 A10 -0.05464 -0.00040 -0.00003 0.15326 27 A11 -0.01718 -0.03245 0.00007 0.17333 28 A12 0.01110 -0.00610 0.00062 0.23645 29 A13 -0.10858 -0.08529 -0.00001 0.29832 30 A14 -0.00030 -0.02646 0.00014 0.36132 31 A15 -0.03665 -0.01653 0.00000 0.38051 32 A16 0.01341 0.03141 0.00000 0.38215 33 A17 0.03891 0.03946 0.00000 0.38237 34 A18 0.02390 -0.00528 -0.00001 0.38503 35 A19 0.00011 -0.00014 0.00001 0.38749 36 A20 0.01002 0.00736 0.00001 0.38759 37 A21 -0.01014 -0.00780 0.00001 0.38933 38 A22 -0.01347 -0.02825 0.00001 0.38940 39 A23 -0.03894 -0.03385 -0.00015 0.39189 40 A24 -0.02397 0.00303 -0.00006 0.41730 41 A25 0.10763 0.09528 0.00006 0.45377 42 A26 0.05458 0.02102 -0.00028 0.47790 43 A27 0.01715 0.02688 0.000001000.00000 44 A28 0.10870 0.08612 0.000001000.00000 45 A29 0.00017 0.02600 0.000001000.00000 46 A30 0.03674 0.00265 0.000001000.00000 47 D1 0.17280 0.12085 0.000001000.00000 48 D2 0.17083 0.11768 0.000001000.00000 49 D3 -0.02106 -0.02745 0.000001000.00000 50 D4 -0.02302 -0.03062 0.000001000.00000 51 D5 0.05476 0.04751 0.000001000.00000 52 D6 0.17293 0.09770 0.000001000.00000 53 D7 -0.02096 -0.03550 0.000001000.00000 54 D8 0.05275 0.04972 0.000001000.00000 55 D9 0.17092 0.09991 0.000001000.00000 56 D10 -0.02298 -0.03330 0.000001000.00000 57 D11 -0.00030 0.00087 0.000001000.00000 58 D12 -0.00414 0.01203 0.000001000.00000 59 D13 0.01599 -0.00137 0.000001000.00000 60 D14 -0.00705 0.00157 0.000001000.00000 61 D15 -0.01089 0.01273 0.000001000.00000 62 D16 0.00925 -0.00067 0.000001000.00000 63 D17 -0.00616 -0.01208 0.000001000.00000 64 D18 -0.01000 -0.00091 0.000001000.00000 65 D19 0.01013 -0.01431 0.000001000.00000 66 D20 -0.05479 -0.04400 0.000001000.00000 67 D21 -0.05269 -0.04066 0.000001000.00000 68 D22 0.00561 0.02772 0.000001000.00000 69 D23 0.00771 0.03106 0.000001000.00000 70 D24 -0.15866 -0.10603 0.000001000.00000 71 D25 -0.15656 -0.10269 0.000001000.00000 72 D26 0.00579 0.02922 0.000001000.00000 73 D27 -0.15845 -0.09141 0.000001000.00000 74 D28 0.00774 0.02892 0.000001000.00000 75 D29 -0.15650 -0.09171 0.000001000.00000 76 D30 0.05462 0.04756 0.000001000.00000 77 D31 0.05266 0.04438 0.000001000.00000 78 D32 -0.00003 -0.00126 0.000001000.00000 79 D33 -0.00402 0.00643 0.000001000.00000 80 D34 0.01613 -0.00295 0.000001000.00000 81 D35 -0.00699 -0.00214 0.000001000.00000 82 D36 -0.01097 0.00554 0.000001000.00000 83 D37 0.00917 -0.00384 0.000001000.00000 84 D38 -0.00605 -0.02190 0.000001000.00000 85 D39 -0.01004 -0.01422 0.000001000.00000 86 D40 0.01011 -0.02360 0.000001000.00000 87 D41 -0.05456 -0.04352 0.000001000.00000 88 D42 -0.05261 -0.04382 0.000001000.00000 RFO step: Lambda0=2.259380974D-09 Lambda=-2.30611568D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02330499 RMS(Int)= 0.00022477 Iteration 2 RMS(Cart)= 0.00029203 RMS(Int)= 0.00006731 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 -0.00006 0.00000 -0.00005 -0.00004 2.61026 R2 2.02947 0.00000 0.00000 -0.00022 -0.00022 2.02925 R3 2.02989 0.00001 0.00000 0.00045 0.00045 2.03034 R4 2.61057 -0.00012 0.00000 0.00198 0.00196 2.61254 R5 2.03421 -0.00014 0.00000 0.00061 0.00061 2.03483 R6 4.04140 0.00033 0.00000 0.00534 0.00533 4.04672 R7 2.02948 0.00000 0.00000 0.00017 0.00017 2.02964 R8 2.02986 0.00001 0.00000 0.00003 0.00003 2.02989 R9 2.61077 -0.00006 0.00000 -0.00046 -0.00045 2.61032 R10 2.03009 0.00000 0.00000 -0.00006 -0.00006 2.03003 R11 2.02934 0.00000 0.00000 -0.00006 -0.00006 2.02928 R12 2.61064 -0.00014 0.00000 -0.00092 -0.00092 2.60971 R13 2.03386 0.00003 0.00000 0.00075 0.00075 2.03462 R14 2.03007 0.00000 0.00000 -0.00040 -0.00040 2.02967 R15 2.02937 0.00000 0.00000 0.00020 0.00020 2.02957 R16 4.04316 0.00032 0.00000 0.00265 0.00266 4.04582 A1 2.08789 0.00000 0.00000 0.00295 0.00297 2.09085 A2 2.07585 -0.00007 0.00000 -0.00422 -0.00419 2.07166 A3 2.00168 0.00003 0.00000 0.00198 0.00197 2.00365 A4 2.12292 0.00020 0.00000 -0.00229 -0.00240 2.12052 A5 2.05081 -0.00009 0.00000 0.00166 0.00171 2.05252 A6 2.05110 -0.00016 0.00000 0.00059 0.00063 2.05172 A7 1.80263 0.00004 0.00000 0.00445 0.00419 1.80682 A8 2.08784 0.00000 0.00000 -0.00591 -0.00595 2.08189 A9 2.07602 -0.00011 0.00000 -0.00209 -0.00209 2.07393 A10 1.76142 0.00016 0.00000 0.01531 0.01545 1.77687 A11 1.59682 -0.00005 0.00000 -0.00741 -0.00733 1.58949 A12 2.00179 0.00003 0.00000 0.00171 0.00170 2.00349 A13 1.80484 0.00004 0.00000 -0.00224 -0.00247 1.80238 A14 1.59282 0.00005 0.00000 0.01223 0.01228 1.60509 A15 1.76466 0.00004 0.00000 -0.00337 -0.00326 1.76141 A16 2.07279 0.00007 0.00000 -0.00336 -0.00335 2.06944 A17 2.09023 -0.00015 0.00000 -0.00175 -0.00173 2.08851 A18 2.00158 0.00001 0.00000 0.00216 0.00214 2.00372 A19 2.12259 0.00004 0.00000 -0.00329 -0.00342 2.11918 A20 2.05124 -0.00002 0.00000 0.00167 0.00173 2.05296 A21 2.05153 -0.00007 0.00000 0.00043 0.00047 2.05200 A22 2.07276 0.00008 0.00000 0.00892 0.00892 2.08169 A23 2.08957 -0.00008 0.00000 -0.00358 -0.00355 2.08603 A24 2.00181 0.00000 0.00000 -0.00078 -0.00083 2.00098 A25 1.80267 0.00002 0.00000 0.00127 0.00107 1.80374 A26 1.76290 0.00010 0.00000 0.00116 0.00127 1.76417 A27 1.59568 -0.00004 0.00000 -0.00433 -0.00430 1.59138 A28 1.80414 0.00007 0.00000 0.00220 0.00199 1.80613 A29 1.59486 -0.00007 0.00000 -0.00795 -0.00789 1.58697 A30 1.76442 0.00001 0.00000 -0.00307 -0.00298 1.76144 D1 3.07210 -0.00007 0.00000 0.01544 0.01536 3.08746 D2 0.29991 0.00012 0.00000 0.01540 0.01538 0.31529 D3 -0.59818 -0.00015 0.00000 0.01748 0.01746 -0.58071 D4 2.91282 0.00005 0.00000 0.01744 0.01748 2.93030 D5 -1.13561 0.00025 0.00000 0.02337 0.02341 -1.11219 D6 -3.07274 0.00002 0.00000 0.00400 0.00410 -3.06864 D7 0.59702 0.00017 0.00000 0.01653 0.01652 0.61354 D8 1.63652 0.00006 0.00000 0.02362 0.02361 1.66013 D9 -0.30061 -0.00016 0.00000 0.00425 0.00430 -0.29631 D10 -2.91403 -0.00001 0.00000 0.01678 0.01671 -2.89732 D11 0.00323 -0.00014 0.00000 -0.03907 -0.03911 -0.03588 D12 2.09766 -0.00004 0.00000 -0.03942 -0.03946 2.05821 D13 -2.17025 -0.00001 0.00000 -0.03481 -0.03485 -2.20510 D14 2.17183 -0.00005 0.00000 -0.03744 -0.03741 2.13442 D15 -2.01692 0.00005 0.00000 -0.03778 -0.03776 -2.05468 D16 -0.00165 0.00008 0.00000 -0.03318 -0.03315 -0.03480 D17 -2.09535 -0.00001 0.00000 -0.03551 -0.03550 -2.13086 D18 -0.00092 0.00008 0.00000 -0.03585 -0.03585 -0.03677 D19 2.01435 0.00011 0.00000 -0.03124 -0.03125 1.98311 D20 1.12953 -0.00006 0.00000 0.02036 0.02026 1.14979 D21 -1.64439 0.00011 0.00000 0.02387 0.02383 -1.62056 D22 -0.59860 -0.00017 0.00000 0.00827 0.00826 -0.59034 D23 2.91066 0.00000 0.00000 0.01178 0.01183 2.92250 D24 3.07339 -0.00005 0.00000 0.01373 0.01365 3.08704 D25 0.29948 0.00013 0.00000 0.01724 0.01722 0.31669 D26 0.59840 0.00008 0.00000 0.00889 0.00888 0.60728 D27 -3.07449 0.00008 0.00000 0.01807 0.01814 -3.05635 D28 -2.91093 -0.00008 0.00000 0.00562 0.00557 -2.90536 D29 -0.30063 -0.00008 0.00000 0.01481 0.01483 -0.28580 D30 1.13307 -0.00021 0.00000 0.01171 0.01162 1.14469 D31 -1.63912 -0.00001 0.00000 0.01167 0.01164 -1.62748 D32 0.00180 0.00007 0.00000 -0.03405 -0.03407 -0.03227 D33 -2.09307 -0.00001 0.00000 -0.04141 -0.04141 -2.13448 D34 2.17417 0.00001 0.00000 -0.03842 -0.03844 2.13573 D35 -2.16748 0.00002 0.00000 -0.03829 -0.03830 -2.20578 D36 2.02083 -0.00005 0.00000 -0.04565 -0.04564 1.97519 D37 0.00488 -0.00004 0.00000 -0.04266 -0.04267 -0.03779 D38 2.09989 -0.00001 0.00000 -0.03947 -0.03949 2.06040 D39 0.00501 -0.00008 0.00000 -0.04683 -0.04683 -0.04181 D40 -2.01093 -0.00007 0.00000 -0.04384 -0.04386 -2.05479 D41 -1.13173 0.00010 0.00000 0.01408 0.01414 -1.11759 D42 1.64213 -0.00007 0.00000 0.01082 0.01083 1.65295 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.069358 0.001800 NO RMS Displacement 0.023291 0.001200 NO Predicted change in Energy=-1.127631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557872 1.818212 -0.795174 2 6 0 -0.705636 1.728572 0.288163 3 6 0 0.457143 0.982814 0.232663 4 6 0 -0.245668 -1.020339 -0.048711 5 6 0 -1.619697 -0.879871 -0.029548 6 6 0 -2.285961 -0.182753 -1.018125 7 1 0 -2.478352 2.364041 -0.706270 8 1 0 -1.111205 1.947209 1.261392 9 1 0 -2.121561 -1.008241 0.914315 10 1 0 -1.919239 -0.222382 -2.026858 11 1 0 -3.344816 -0.024778 -0.932364 12 1 0 -1.138710 1.799559 -1.784271 13 1 0 1.059478 0.882317 1.116210 14 1 0 1.003030 0.942583 -0.691583 15 1 0 0.249411 -1.099969 -0.998742 16 1 0 0.248305 -1.524797 0.760402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381289 0.000000 3 C 2.411354 1.382495 0.000000 4 C 3.215037 2.807413 2.141433 0.000000 5 C 2.805291 2.782161 2.802073 1.381323 0.000000 6 C 2.140954 2.803030 3.232280 2.409172 1.381001 7 H 1.073833 2.129611 3.377354 4.107468 3.423187 8 H 2.108463 1.076784 2.109042 3.357360 3.149201 9 H 3.350960 3.144369 3.328463 2.108682 1.076672 10 H 2.410738 3.261652 3.493583 2.711207 2.123974 11 H 2.570720 3.395467 4.102124 3.372937 2.126569 12 H 1.074410 2.118389 2.698488 3.429506 3.238787 13 H 3.373397 2.125426 1.074040 2.584676 3.405296 14 H 2.708445 2.120664 1.074169 2.413627 3.261644 15 H 3.438530 3.250982 2.428475 1.074244 2.116918 16 H 4.105825 3.423072 2.571037 1.073849 2.128234 6 7 8 9 10 6 C 0.000000 7 H 2.573020 0.000000 8 H 3.333615 2.431982 0.000000 9 H 2.107790 3.758442 3.142605 0.000000 10 H 1.074057 2.957388 4.021521 3.051067 0.000000 11 H 1.074004 2.551144 3.700043 2.423587 1.808102 12 H 2.415104 1.809798 3.049363 4.016478 2.180898 13 H 4.108737 4.246549 2.422176 3.705939 4.469003 14 H 3.491486 3.760423 3.048503 4.018419 3.417566 15 H 2.696251 4.418778 4.030480 3.047902 2.555431 16 H 3.374424 4.970800 3.762191 2.430388 3.763423 11 12 13 14 15 11 H 0.000000 12 H 2.986780 0.000000 13 H 4.941385 3.753152 0.000000 14 H 4.460664 2.552532 1.809677 0.000000 15 H 3.752187 3.309259 3.009765 2.198706 0.000000 16 H 4.245707 4.410273 2.564917 2.960715 1.809714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048141 1.218280 0.194971 2 6 0 -1.391634 0.027114 -0.414206 3 6 0 -1.091190 -1.192482 0.163383 4 6 0 1.049865 -1.217870 0.194616 5 6 0 1.390000 -0.026953 -0.417004 6 6 0 1.092389 1.190712 0.162548 7 1 0 -1.250073 2.149003 -0.301110 8 1 0 -1.575282 0.044110 -1.475077 9 1 0 1.566096 -0.043606 -1.479048 10 1 0 1.127184 1.285904 1.231813 11 1 0 1.299481 2.097269 -0.374809 12 1 0 -1.053347 1.269199 1.268161 13 1 0 -1.313907 -2.096473 -0.372116 14 1 0 -1.127945 -1.282004 1.233184 15 1 0 1.070453 -1.268648 1.267462 16 1 0 1.249604 -2.147560 -0.304316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409687 3.7519976 2.3806816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8182187555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602732317 A.U. after 14 cycles Convg = 0.6737D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590064 0.000463209 0.000742211 2 6 -0.000235740 -0.000181167 -0.000871737 3 6 -0.000433231 -0.000101392 0.000034149 4 6 0.000099057 -0.000182768 0.001080026 5 6 -0.000011582 0.000240917 -0.000829752 6 6 -0.001355588 0.000666145 0.000410132 7 1 -0.000180718 -0.000259521 0.000024348 8 1 0.000046697 -0.000057029 -0.000409838 9 1 0.000249490 0.000133191 -0.000265853 10 1 0.000302962 -0.000536285 0.000241614 11 1 -0.000111170 -0.000386620 -0.000291784 12 1 -0.000109690 0.000552289 0.000135448 13 1 0.000284757 -0.000629858 -0.000255825 14 1 0.000109901 -0.000068849 0.000082911 15 1 0.000491914 0.000213360 0.000157499 16 1 0.000262878 0.000134379 0.000016453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355588 RMS 0.000432495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000970187 RMS 0.000297338 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.20712 0.00253 0.00999 0.01629 0.01883 Eigenvalues --- 0.01896 0.02320 0.02808 0.03052 0.03275 Eigenvalues --- 0.04345 0.04909 0.05447 0.05630 0.05946 Eigenvalues --- 0.06026 0.06299 0.06672 0.07106 0.07531 Eigenvalues --- 0.07872 0.09140 0.09754 0.12217 0.13973 Eigenvalues --- 0.15375 0.17365 0.22875 0.29826 0.36124 Eigenvalues --- 0.38051 0.38216 0.38237 0.38502 0.38749 Eigenvalues --- 0.38759 0.38933 0.38940 0.39127 0.41752 Eigenvalues --- 0.45434 0.477361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R12 1 0.56570 -0.55905 0.22801 -0.22756 -0.22612 R4 D1 D2 D24 D25 1 0.22590 -0.11887 -0.11856 0.10829 0.10166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06476 -0.22756 0.00092 -0.20712 2 R2 0.00417 0.00130 0.00040 0.00253 3 R3 0.00346 0.00328 0.00000 0.00999 4 R4 -0.06515 0.22590 0.00012 0.01629 5 R5 0.00000 0.00046 -0.00002 0.01883 6 R6 0.57880 -0.55905 0.00008 0.01896 7 R7 -0.00418 -0.00196 -0.00004 0.02320 8 R8 -0.00347 -0.00292 0.00015 0.02808 9 R9 -0.06406 0.22801 -0.00034 0.03052 10 R10 -0.00347 -0.00356 0.00045 0.03275 11 R11 -0.00418 -0.00159 -0.00024 0.04345 12 R12 0.06435 -0.22612 -0.00076 0.04909 13 R13 0.00000 0.00087 0.00066 0.05447 14 R14 0.00346 0.00338 -0.00015 0.05630 15 R15 0.00417 0.00208 0.00088 0.05946 16 R16 -0.57939 0.56570 -0.00021 0.06026 17 A1 -0.05418 0.04386 0.00010 0.06299 18 A2 -0.02661 0.03986 -0.00002 0.06672 19 A3 -0.01098 -0.01086 0.00079 0.07106 20 A4 0.00194 -0.00031 -0.00048 0.07531 21 A5 -0.01076 0.00271 -0.00022 0.07872 22 A6 0.00878 -0.00235 -0.00005 0.09140 23 A7 -0.10739 0.09728 -0.00022 0.09754 24 A8 0.05446 -0.03516 -0.00001 0.12217 25 A9 0.02833 -0.03954 0.00085 0.13973 26 A10 -0.05490 0.00604 0.00065 0.15375 27 A11 -0.01787 0.02786 -0.00024 0.17365 28 A12 0.01176 0.00567 0.00106 0.22875 29 A13 -0.10842 0.08267 0.00024 0.29826 30 A14 -0.00058 0.02898 -0.00016 0.36124 31 A15 -0.03702 0.01656 -0.00002 0.38051 32 A16 0.01380 -0.02914 0.00019 0.38216 33 A17 0.03905 -0.04282 -0.00002 0.38237 34 A18 0.02438 0.00599 -0.00025 0.38502 35 A19 -0.00196 0.00323 -0.00005 0.38749 36 A20 0.01108 -0.00811 -0.00002 0.38759 37 A21 -0.00920 0.00664 -0.00015 0.38933 38 A22 -0.01363 0.03183 0.00018 0.38940 39 A23 -0.03767 0.03021 -0.00062 0.39127 40 A24 -0.02349 -0.00243 -0.00058 0.41752 41 A25 0.10807 -0.09263 -0.00036 0.45434 42 A26 0.05451 -0.01868 0.00037 0.47736 43 A27 0.01693 -0.03250 0.000001000.00000 44 A28 0.10854 -0.08726 0.000001000.00000 45 A29 -0.00004 -0.02695 0.000001000.00000 46 A30 0.03661 -0.00318 0.000001000.00000 47 D1 0.17226 -0.11887 0.000001000.00000 48 D2 0.17064 -0.11856 0.000001000.00000 49 D3 -0.02156 0.02928 0.000001000.00000 50 D4 -0.02317 0.02959 0.000001000.00000 51 D5 0.05541 -0.03924 0.000001000.00000 52 D6 0.17276 -0.09802 0.000001000.00000 53 D7 -0.02035 0.03868 0.000001000.00000 54 D8 0.05307 -0.03853 0.000001000.00000 55 D9 0.17042 -0.09730 0.000001000.00000 56 D10 -0.02269 0.03940 0.000001000.00000 57 D11 0.00157 -0.00803 0.000001000.00000 58 D12 -0.00326 -0.01542 0.000001000.00000 59 D13 0.01678 -0.00042 0.000001000.00000 60 D14 -0.00666 -0.00381 0.000001000.00000 61 D15 -0.01149 -0.01120 0.000001000.00000 62 D16 0.00855 0.00380 0.000001000.00000 63 D17 -0.00550 0.00946 0.000001000.00000 64 D18 -0.01034 0.00207 0.000001000.00000 65 D19 0.00971 0.01708 0.000001000.00000 66 D20 -0.05508 0.04995 0.000001000.00000 67 D21 -0.05299 0.04333 0.000001000.00000 68 D22 0.00529 -0.02374 0.000001000.00000 69 D23 0.00738 -0.03036 0.000001000.00000 70 D24 -0.15867 0.10829 0.000001000.00000 71 D25 -0.15658 0.10166 0.000001000.00000 72 D26 0.00596 -0.03213 0.000001000.00000 73 D27 -0.15863 0.09288 0.000001000.00000 74 D28 0.00800 -0.02851 0.000001000.00000 75 D29 -0.15660 0.09651 0.000001000.00000 76 D30 0.05372 -0.05103 0.000001000.00000 77 D31 0.05211 -0.05072 0.000001000.00000 78 D32 -0.00139 -0.00097 0.000001000.00000 79 D33 -0.00453 -0.01240 0.000001000.00000 80 D34 0.01553 -0.00361 0.000001000.00000 81 D35 -0.00800 -0.00432 0.000001000.00000 82 D36 -0.01114 -0.01576 0.000001000.00000 83 D37 0.00893 -0.00696 0.000001000.00000 84 D38 -0.00693 0.01637 0.000001000.00000 85 D39 -0.01006 0.00494 0.000001000.00000 86 D40 0.01000 0.01373 0.000001000.00000 87 D41 -0.05511 0.04227 0.000001000.00000 88 D42 -0.05307 0.04589 0.000001000.00000 RFO step: Lambda0=4.092529512D-06 Lambda=-1.37411806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01976672 RMS(Int)= 0.00016193 Iteration 2 RMS(Cart)= 0.00021016 RMS(Int)= 0.00004743 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61026 -0.00062 0.00000 0.00015 0.00016 2.61041 R2 2.02925 0.00003 0.00000 0.00016 0.00016 2.02941 R3 2.03034 -0.00018 0.00000 -0.00030 -0.00030 2.03004 R4 2.61254 0.00029 0.00000 -0.00188 -0.00189 2.61065 R5 2.03483 -0.00040 0.00000 -0.00081 -0.00081 2.03401 R6 4.04672 -0.00084 0.00000 -0.00397 -0.00397 4.04275 R7 2.02964 0.00001 0.00000 -0.00020 -0.00020 2.02945 R8 2.02989 -0.00001 0.00000 0.00010 0.00010 2.02999 R9 2.61032 0.00055 0.00000 0.00018 0.00019 2.61051 R10 2.03003 0.00007 0.00000 0.00001 0.00001 2.03003 R11 2.02928 0.00007 0.00000 0.00014 0.00014 2.02942 R12 2.60971 0.00019 0.00000 0.00083 0.00082 2.61054 R13 2.03462 -0.00037 0.00000 -0.00075 -0.00075 2.03387 R14 2.02967 -0.00010 0.00000 0.00029 0.00029 2.02997 R15 2.02957 0.00003 0.00000 -0.00013 -0.00013 2.02945 R16 4.04582 0.00054 0.00000 -0.00191 -0.00191 4.04391 A1 2.09085 0.00019 0.00000 -0.00192 -0.00190 2.08895 A2 2.07166 -0.00009 0.00000 0.00211 0.00213 2.07379 A3 2.00365 -0.00011 0.00000 -0.00217 -0.00218 2.00146 A4 2.12052 0.00088 0.00000 0.00300 0.00292 2.12344 A5 2.05252 -0.00049 0.00000 -0.00215 -0.00211 2.05040 A6 2.05172 -0.00037 0.00000 -0.00142 -0.00139 2.05033 A7 1.80682 -0.00005 0.00000 -0.00164 -0.00182 1.80500 A8 2.08189 0.00031 0.00000 0.00654 0.00653 2.08842 A9 2.07393 0.00011 0.00000 0.00104 0.00104 2.07497 A10 1.77687 -0.00050 0.00000 -0.01351 -0.01341 1.76346 A11 1.58949 0.00015 0.00000 0.00462 0.00467 1.59417 A12 2.00349 -0.00022 0.00000 -0.00228 -0.00230 2.00119 A13 1.80238 -0.00022 0.00000 0.00120 0.00104 1.80342 A14 1.60509 -0.00024 0.00000 -0.00938 -0.00934 1.59575 A15 1.76141 -0.00002 0.00000 0.00195 0.00204 1.76344 A16 2.06944 0.00016 0.00000 0.00465 0.00465 2.07409 A17 2.08851 0.00025 0.00000 0.00019 0.00021 2.08872 A18 2.00372 -0.00018 0.00000 -0.00186 -0.00188 2.00184 A19 2.11918 0.00097 0.00000 0.00447 0.00438 2.12356 A20 2.05296 -0.00053 0.00000 -0.00249 -0.00245 2.05052 A21 2.05200 -0.00042 0.00000 -0.00139 -0.00136 2.05064 A22 2.08169 -0.00034 0.00000 -0.00707 -0.00707 2.07461 A23 2.08603 0.00011 0.00000 0.00185 0.00188 2.08791 A24 2.00098 0.00005 0.00000 0.00093 0.00089 2.00187 A25 1.80374 -0.00026 0.00000 0.00089 0.00074 1.80448 A26 1.76417 -0.00014 0.00000 -0.00064 -0.00055 1.76362 A27 1.59138 0.00041 0.00000 0.00389 0.00390 1.59528 A28 1.80613 -0.00044 0.00000 -0.00248 -0.00263 1.80350 A29 1.58697 0.00035 0.00000 0.00823 0.00827 1.59524 A30 1.76144 0.00047 0.00000 0.00293 0.00300 1.76444 D1 3.08746 -0.00023 0.00000 -0.01446 -0.01452 3.07294 D2 0.31529 -0.00018 0.00000 -0.01240 -0.01241 0.30288 D3 -0.58071 -0.00027 0.00000 -0.01920 -0.01921 -0.59993 D4 2.93030 -0.00023 0.00000 -0.01713 -0.01711 2.91319 D5 -1.11219 -0.00024 0.00000 -0.01599 -0.01596 -1.12816 D6 -3.06864 0.00027 0.00000 -0.00120 -0.00113 -3.06977 D7 0.61354 -0.00006 0.00000 -0.01114 -0.01115 0.60239 D8 1.66013 -0.00031 0.00000 -0.01821 -0.01821 1.64192 D9 -0.29631 0.00020 0.00000 -0.00341 -0.00338 -0.29970 D10 -2.89732 -0.00013 0.00000 -0.01335 -0.01340 -2.91072 D11 -0.03588 0.00017 0.00000 0.03200 0.03199 -0.00389 D12 2.05821 0.00023 0.00000 0.03432 0.03430 2.09251 D13 -2.20510 -0.00002 0.00000 0.03050 0.03049 -2.17461 D14 2.13442 0.00028 0.00000 0.03272 0.03273 2.16715 D15 -2.05468 0.00033 0.00000 0.03503 0.03504 -2.01964 D16 -0.03480 0.00009 0.00000 0.03121 0.03123 -0.00358 D17 -2.13086 0.00003 0.00000 0.02985 0.02985 -2.10100 D18 -0.03677 0.00008 0.00000 0.03217 0.03216 -0.00461 D19 1.98311 -0.00016 0.00000 0.02835 0.02835 2.01146 D20 1.14979 -0.00014 0.00000 -0.01584 -0.01590 1.13389 D21 -1.62056 -0.00010 0.00000 -0.01728 -0.01730 -1.63786 D22 -0.59034 0.00022 0.00000 -0.00698 -0.00698 -0.59731 D23 2.92250 0.00026 0.00000 -0.00841 -0.00837 2.91412 D24 3.08704 -0.00020 0.00000 -0.01248 -0.01254 3.07451 D25 0.31669 -0.00016 0.00000 -0.01391 -0.01393 0.30276 D26 0.60728 0.00018 0.00000 -0.00705 -0.00705 0.60023 D27 -3.05635 -0.00018 0.00000 -0.01582 -0.01577 -3.07212 D28 -2.90536 0.00012 0.00000 -0.00584 -0.00588 -2.91124 D29 -0.28580 -0.00025 0.00000 -0.01461 -0.01460 -0.30040 D30 1.14469 0.00003 0.00000 -0.01338 -0.01345 1.13124 D31 -1.62748 0.00008 0.00000 -0.01131 -0.01134 -1.63882 D32 -0.03227 -0.00004 0.00000 0.02946 0.02945 -0.00282 D33 -2.13448 0.00029 0.00000 0.03485 0.03485 -2.09963 D34 2.13573 0.00011 0.00000 0.03176 0.03174 2.16747 D35 -2.20578 -0.00009 0.00000 0.03149 0.03148 -2.17429 D36 1.97519 0.00024 0.00000 0.03688 0.03689 2.01208 D37 -0.03779 0.00006 0.00000 0.03379 0.03378 -0.00401 D38 2.06040 -0.00005 0.00000 0.03292 0.03290 2.09330 D39 -0.04181 0.00027 0.00000 0.03830 0.03831 -0.00351 D40 -2.05479 0.00009 0.00000 0.03521 0.03519 -2.01960 D41 -1.11759 0.00014 0.00000 -0.01304 -0.01299 -1.13058 D42 1.65295 0.00008 0.00000 -0.01183 -0.01181 1.64114 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.058012 0.001800 NO RMS Displacement 0.019770 0.001200 NO Predicted change in Energy=-6.845583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566982 1.822634 -0.784929 2 6 0 -0.701438 1.726181 0.287320 3 6 0 0.460075 0.981553 0.217009 4 6 0 -0.248652 -1.021470 -0.032664 5 6 0 -1.622358 -0.875664 -0.031735 6 6 0 -2.278647 -0.180685 -1.029059 7 1 0 -2.491703 2.357642 -0.675571 8 1 0 -1.097169 1.937843 1.265652 9 1 0 -2.134470 -1.000237 0.906664 10 1 0 -1.893282 -0.223547 -2.030852 11 1 0 -3.340223 -0.032428 -0.962583 12 1 0 -1.160859 1.827648 -1.779440 13 1 0 1.076241 0.874344 1.090041 14 1 0 0.991910 0.936388 -0.715229 15 1 0 0.261976 -1.113529 -0.973298 16 1 0 0.234234 -1.514495 0.790173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381371 0.000000 3 C 2.412521 1.381494 0.000000 4 C 3.223791 2.803033 2.139330 0.000000 5 C 2.801995 2.778397 2.801367 1.381423 0.000000 6 C 2.139943 2.802960 3.225536 2.412593 1.381436 7 H 1.073919 2.128603 3.376879 4.106459 3.409480 8 H 2.106865 1.076354 2.106930 3.341129 3.142429 9 H 3.339480 3.141739 3.336881 2.106916 1.076275 10 H 2.417778 3.255127 3.470364 2.708181 2.120171 11 H 2.572392 3.408541 4.106319 3.376502 2.128047 12 H 1.074251 2.119637 2.707233 3.464220 3.251976 13 H 3.376595 2.128410 1.073936 2.570976 3.406368 14 H 2.708915 2.120449 1.074223 2.416216 3.253475 15 H 3.464336 3.252888 2.417735 1.074248 2.119867 16 H 4.106307 3.410327 2.570949 1.073924 2.128515 6 7 8 9 10 6 C 0.000000 7 H 2.571663 0.000000 8 H 3.339125 2.426790 0.000000 9 H 2.107006 3.729133 3.136428 0.000000 10 H 1.074212 2.976143 4.021485 3.048018 0.000000 11 H 1.073938 2.552410 3.725358 2.425815 1.808690 12 H 2.417835 1.808471 3.047751 4.019951 2.192498 13 H 4.105964 4.248268 2.426021 3.722411 4.445604 14 H 3.470287 3.762592 3.048123 4.019366 3.376484 15 H 2.707041 4.440768 4.021324 3.047957 2.560396 16 H 3.376866 4.957075 3.730597 2.426683 3.761788 11 12 13 14 15 11 H 0.000000 12 H 2.979390 0.000000 13 H 4.953852 3.761293 0.000000 14 H 4.446028 2.561504 1.808303 0.000000 15 H 3.760948 3.365241 2.978595 2.191247 0.000000 16 H 4.247990 4.440621 2.550578 2.974414 1.808693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067519 -1.207659 0.180023 2 6 0 1.389816 -0.002788 -0.413775 3 6 0 1.071637 1.204856 0.176890 4 6 0 -1.067689 1.207649 0.179946 5 6 0 -1.388575 0.002754 -0.414688 6 6 0 -1.072420 -1.204937 0.176830 7 1 0 1.272919 -2.126759 -0.336086 8 1 0 1.569551 -0.004459 -1.475016 9 1 0 -1.566863 0.004546 -1.476092 10 1 0 -1.100369 -1.280814 1.247994 11 1 0 -1.279475 -2.121302 -0.343503 12 1 0 1.092127 -1.279851 1.251563 13 1 0 1.277726 2.121501 -0.343330 14 1 0 1.098371 1.281643 1.248031 15 1 0 -1.092872 1.279568 1.251488 16 1 0 -1.272837 2.126677 -0.336401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352326 3.7601287 2.3809891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8509520233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602800714 A.U. after 13 cycles Convg = 0.4941D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048436 0.000086244 -0.000046741 2 6 0.000109181 0.000246243 -0.000026463 3 6 0.000067283 -0.000124962 0.000029785 4 6 -0.000076178 0.000123537 0.000094110 5 6 -0.000037676 -0.000468308 -0.000334250 6 6 0.000007328 0.000019938 0.000203822 7 1 0.000015658 0.000018702 0.000064736 8 1 -0.000054389 -0.000126745 0.000002244 9 1 0.000013047 0.000126921 0.000069130 10 1 0.000017146 0.000018292 -0.000002329 11 1 -0.000000262 -0.000005494 -0.000025965 12 1 -0.000031157 -0.000028691 -0.000027858 13 1 0.000000840 0.000123617 0.000017327 14 1 -0.000043951 0.000048577 -0.000034864 15 1 0.000000756 -0.000042556 0.000010318 16 1 -0.000036060 -0.000015315 0.000006997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468308 RMS 0.000110302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143993 RMS 0.000041818 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.20714 0.00227 0.01081 0.01598 0.01739 Eigenvalues --- 0.02053 0.02316 0.02785 0.03058 0.03530 Eigenvalues --- 0.04418 0.04985 0.05464 0.05625 0.05964 Eigenvalues --- 0.06041 0.06260 0.06668 0.07121 0.07556 Eigenvalues --- 0.07874 0.09171 0.09750 0.12223 0.13602 Eigenvalues --- 0.15457 0.17372 0.21703 0.29832 0.36111 Eigenvalues --- 0.38051 0.38217 0.38237 0.38499 0.38750 Eigenvalues --- 0.38759 0.38934 0.38940 0.39059 0.41764 Eigenvalues --- 0.45494 0.476281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R4 1 0.56230 -0.56192 0.22835 -0.22718 0.22608 R12 D1 D2 D24 D25 1 -0.22598 -0.11872 -0.11458 0.10854 0.10613 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06481 -0.22718 0.00001 -0.20714 2 R2 0.00417 0.00131 0.00006 0.00227 3 R3 0.00347 0.00337 -0.00004 0.01081 4 R4 -0.06485 0.22608 0.00002 0.01598 5 R5 0.00000 0.00082 -0.00008 0.01739 6 R6 0.57911 -0.56192 -0.00002 0.02053 7 R7 -0.00417 -0.00195 0.00000 0.02316 8 R8 -0.00347 -0.00277 -0.00004 0.02785 9 R9 -0.06429 0.22835 -0.00003 0.03058 10 R10 -0.00347 -0.00349 0.00007 0.03530 11 R11 -0.00417 -0.00154 -0.00002 0.04418 12 R12 0.06432 -0.22598 0.00003 0.04985 13 R13 0.00000 0.00072 -0.00003 0.05464 14 R14 0.00347 0.00334 0.00000 0.05625 15 R15 0.00417 0.00210 -0.00006 0.05964 16 R16 -0.57916 0.56230 0.00001 0.06041 17 A1 -0.05364 0.04316 0.00001 0.06260 18 A2 -0.02768 0.03984 0.00001 0.06668 19 A3 -0.01121 -0.01106 -0.00003 0.07121 20 A4 0.00020 0.00147 0.00005 0.07556 21 A5 -0.00988 0.00123 0.00001 0.07874 22 A6 0.00968 -0.00380 0.00005 0.09171 23 A7 -0.10764 0.09830 0.00003 0.09750 24 A8 0.05349 -0.03464 0.00000 0.12223 25 A9 0.02773 -0.03997 -0.00016 0.13602 26 A10 -0.05461 0.00717 -0.00015 0.15457 27 A11 -0.01717 0.02793 0.00003 0.17372 28 A12 0.01113 0.00579 0.00024 0.21703 29 A13 -0.10859 0.08271 0.00000 0.29832 30 A14 -0.00015 0.03072 0.00004 0.36111 31 A15 -0.03685 0.01638 0.00000 0.38051 32 A16 0.01354 -0.02908 -0.00001 0.38217 33 A17 0.03871 -0.04316 0.00000 0.38237 34 A18 0.02395 0.00625 0.00001 0.38499 35 A19 -0.00020 0.00054 0.00000 0.38750 36 A20 0.01017 -0.00753 0.00001 0.38759 37 A21 -0.00997 0.00730 0.00002 0.38934 38 A22 -0.01364 0.03242 -0.00001 0.38940 39 A23 -0.03867 0.03105 0.00000 0.39059 40 A24 -0.02397 -0.00232 0.00005 0.41764 41 A25 0.10771 -0.09127 0.00001 0.45494 42 A26 0.05462 -0.01762 -0.00010 0.47628 43 A27 0.01717 -0.03196 0.000001000.00000 44 A28 0.10860 -0.08773 0.000001000.00000 45 A29 0.00014 -0.02672 0.000001000.00000 46 A30 0.03686 -0.00403 0.000001000.00000 47 D1 0.17270 -0.11872 0.000001000.00000 48 D2 0.17075 -0.11458 0.000001000.00000 49 D3 -0.02106 0.02612 0.000001000.00000 50 D4 -0.02301 0.03025 0.000001000.00000 51 D5 0.05455 -0.03713 0.000001000.00000 52 D6 0.17280 -0.09870 0.000001000.00000 53 D7 -0.02099 0.04157 0.000001000.00000 54 D8 0.05254 -0.04025 0.000001000.00000 55 D9 0.17078 -0.10181 0.000001000.00000 56 D10 -0.02300 0.03846 0.000001000.00000 57 D11 0.00004 -0.00779 0.000001000.00000 58 D12 -0.00397 -0.01546 0.000001000.00000 59 D13 0.01612 -0.00006 0.000001000.00000 60 D14 -0.00707 -0.00368 0.000001000.00000 61 D15 -0.01108 -0.01134 0.000001000.00000 62 D16 0.00901 0.00405 0.000001000.00000 63 D17 -0.00604 0.00946 0.000001000.00000 64 D18 -0.01005 0.00179 0.000001000.00000 65 D19 0.01004 0.01719 0.000001000.00000 66 D20 -0.05475 0.05050 0.000001000.00000 67 D21 -0.05270 0.04809 0.000001000.00000 68 D22 0.00570 -0.02573 0.000001000.00000 69 D23 0.00774 -0.02814 0.000001000.00000 70 D24 -0.15858 0.10854 0.000001000.00000 71 D25 -0.15653 0.10613 0.000001000.00000 72 D26 0.00572 -0.03235 0.000001000.00000 73 D27 -0.15852 0.09295 0.000001000.00000 74 D28 0.00774 -0.03293 0.000001000.00000 75 D29 -0.15650 0.09238 0.000001000.00000 76 D30 0.05438 -0.05308 0.000001000.00000 77 D31 0.05243 -0.04894 0.000001000.00000 78 D32 -0.00024 -0.00056 0.000001000.00000 79 D33 -0.00409 -0.01205 0.000001000.00000 80 D34 0.01602 -0.00307 0.000001000.00000 81 D35 -0.00721 -0.00423 0.000001000.00000 82 D36 -0.01106 -0.01573 0.000001000.00000 83 D37 0.00905 -0.00674 0.000001000.00000 84 D38 -0.00619 0.01651 0.000001000.00000 85 D39 -0.01004 0.00502 0.000001000.00000 86 D40 0.01008 0.01400 0.000001000.00000 87 D41 -0.05475 0.04108 0.000001000.00000 88 D42 -0.05273 0.04050 0.000001000.00000 RFO step: Lambda0=7.115655704D-10 Lambda=-3.47863750D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356311 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 -0.00001 0.00000 0.00030 0.00030 2.61071 R2 2.02941 0.00000 0.00000 0.00006 0.00006 2.02947 R3 2.03004 0.00001 0.00000 -0.00003 -0.00003 2.03001 R4 2.61065 0.00000 0.00000 0.00027 0.00027 2.61091 R5 2.03401 0.00000 0.00000 0.00026 0.00026 2.03427 R6 4.04275 0.00014 0.00000 -0.00028 -0.00028 4.04247 R7 2.02945 0.00000 0.00000 0.00005 0.00005 2.02950 R8 2.02999 0.00001 0.00000 0.00008 0.00008 2.03007 R9 2.61051 -0.00006 0.00000 0.00011 0.00011 2.61062 R10 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R11 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R12 2.61054 -0.00007 0.00000 0.00000 0.00000 2.61053 R13 2.03387 0.00004 0.00000 0.00010 0.00010 2.03396 R14 2.02997 0.00001 0.00000 0.00007 0.00007 2.03004 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04391 0.00012 0.00000 -0.00132 -0.00132 4.04259 A1 2.08895 -0.00004 0.00000 -0.00137 -0.00137 2.08758 A2 2.07379 0.00003 0.00000 0.00139 0.00139 2.07518 A3 2.00146 0.00001 0.00000 0.00004 0.00004 2.00150 A4 2.12344 0.00003 0.00000 -0.00029 -0.00030 2.12314 A5 2.05040 -0.00002 0.00000 -0.00024 -0.00024 2.05017 A6 2.05033 -0.00003 0.00000 -0.00005 -0.00004 2.05029 A7 1.80500 -0.00001 0.00000 -0.00024 -0.00024 1.80476 A8 2.08842 -0.00005 0.00000 -0.00121 -0.00121 2.08721 A9 2.07497 -0.00002 0.00000 -0.00091 -0.00091 2.07406 A10 1.76346 0.00008 0.00000 0.00181 0.00182 1.76528 A11 1.59417 0.00002 0.00000 0.00158 0.00158 1.59575 A12 2.00119 0.00003 0.00000 0.00060 0.00059 2.00178 A13 1.80342 0.00005 0.00000 0.00120 0.00120 1.80462 A14 1.59575 -0.00002 0.00000 -0.00085 -0.00085 1.59491 A15 1.76344 0.00002 0.00000 0.00052 0.00052 1.76396 A16 2.07409 0.00000 0.00000 0.00015 0.00015 2.07425 A17 2.08872 -0.00003 0.00000 -0.00047 -0.00047 2.08825 A18 2.00184 0.00001 0.00000 -0.00016 -0.00016 2.00168 A19 2.12356 0.00002 0.00000 -0.00130 -0.00131 2.12225 A20 2.05052 -0.00002 0.00000 0.00018 0.00018 2.05070 A21 2.05064 -0.00004 0.00000 0.00024 0.00024 2.05088 A22 2.07461 0.00001 0.00000 -0.00086 -0.00086 2.07375 A23 2.08791 -0.00001 0.00000 0.00051 0.00051 2.08842 A24 2.00187 0.00000 0.00000 -0.00006 -0.00006 2.00181 A25 1.80448 -0.00001 0.00000 0.00057 0.00056 1.80505 A26 1.76362 0.00003 0.00000 0.00105 0.00105 1.76468 A27 1.59528 -0.00003 0.00000 -0.00168 -0.00168 1.59360 A28 1.80350 0.00006 0.00000 0.00081 0.00081 1.80431 A29 1.59524 -0.00006 0.00000 0.00063 0.00063 1.59587 A30 1.76444 0.00000 0.00000 -0.00072 -0.00071 1.76373 D1 3.07294 -0.00002 0.00000 -0.00215 -0.00215 3.07079 D2 0.30288 0.00004 0.00000 -0.00039 -0.00039 0.30249 D3 -0.59993 -0.00001 0.00000 -0.00201 -0.00201 -0.60194 D4 2.91319 0.00005 0.00000 -0.00025 -0.00024 2.91295 D5 -1.12816 0.00003 0.00000 -0.00190 -0.00190 -1.13005 D6 -3.06977 -0.00004 0.00000 -0.00341 -0.00341 -3.07318 D7 0.60239 0.00004 0.00000 -0.00046 -0.00046 0.60193 D8 1.64192 -0.00002 0.00000 -0.00370 -0.00370 1.63822 D9 -0.29970 -0.00010 0.00000 -0.00522 -0.00522 -0.30491 D10 -2.91072 -0.00001 0.00000 -0.00226 -0.00226 -2.91298 D11 -0.00389 0.00001 0.00000 0.00509 0.00509 0.00121 D12 2.09251 0.00001 0.00000 0.00521 0.00521 2.09772 D13 -2.17461 0.00001 0.00000 0.00491 0.00491 -2.16970 D14 2.16715 -0.00002 0.00000 0.00443 0.00443 2.17158 D15 -2.01964 -0.00002 0.00000 0.00455 0.00454 -2.01509 D16 -0.00358 -0.00001 0.00000 0.00425 0.00425 0.00067 D17 -2.10100 0.00003 0.00000 0.00562 0.00562 -2.09538 D18 -0.00461 0.00003 0.00000 0.00573 0.00573 0.00113 D19 2.01146 0.00003 0.00000 0.00544 0.00544 2.01689 D20 1.13389 -0.00010 0.00000 -0.00354 -0.00355 1.13034 D21 -1.63786 0.00002 0.00000 -0.00092 -0.00092 -1.63878 D22 -0.59731 -0.00010 0.00000 -0.00330 -0.00330 -0.60062 D23 2.91412 0.00002 0.00000 -0.00068 -0.00068 2.91344 D24 3.07451 -0.00005 0.00000 -0.00228 -0.00228 3.07223 D25 0.30276 0.00007 0.00000 0.00034 0.00034 0.30310 D26 0.60023 0.00006 0.00000 -0.00081 -0.00081 0.59941 D27 -3.07212 0.00005 0.00000 -0.00169 -0.00169 -3.07381 D28 -2.91124 -0.00005 0.00000 -0.00345 -0.00345 -2.91469 D29 -0.30040 -0.00006 0.00000 -0.00433 -0.00432 -0.30472 D30 1.13124 -0.00003 0.00000 -0.00321 -0.00321 1.12803 D31 -1.63882 0.00003 0.00000 -0.00144 -0.00144 -1.64026 D32 -0.00282 -0.00001 0.00000 0.00587 0.00587 0.00306 D33 -2.09963 -0.00001 0.00000 0.00645 0.00645 -2.09317 D34 2.16747 0.00000 0.00000 0.00646 0.00646 2.17393 D35 -2.17429 0.00002 0.00000 0.00672 0.00672 -2.16758 D36 2.01208 0.00002 0.00000 0.00730 0.00730 2.01938 D37 -0.00401 0.00003 0.00000 0.00730 0.00730 0.00329 D38 2.09330 0.00001 0.00000 0.00693 0.00693 2.10024 D39 -0.00351 0.00001 0.00000 0.00751 0.00751 0.00401 D40 -2.01960 0.00002 0.00000 0.00752 0.00752 -2.01208 D41 -1.13058 0.00009 0.00000 -0.00177 -0.00177 -1.13235 D42 1.64114 -0.00002 0.00000 -0.00440 -0.00440 1.63674 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.011862 0.001800 NO RMS Displacement 0.003563 0.001200 NO Predicted change in Energy=-1.737294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568349 1.822900 -0.782903 2 6 0 -0.700469 1.726051 0.287625 3 6 0 0.460726 0.980950 0.214356 4 6 0 -0.249792 -1.021902 -0.030294 5 6 0 -1.623570 -0.876232 -0.031878 6 6 0 -2.276469 -0.180460 -1.030872 7 1 0 -2.493291 2.356754 -0.669527 8 1 0 -1.094771 1.936118 1.267028 9 1 0 -2.137371 -0.998877 0.905909 10 1 0 -1.887005 -0.223077 -2.031131 11 1 0 -3.338369 -0.032680 -0.968767 12 1 0 -1.165582 1.829956 -1.778749 13 1 0 1.079709 0.876603 1.085775 14 1 0 0.989476 0.936101 -0.719698 15 1 0 0.262431 -1.116512 -0.969795 16 1 0 0.231349 -1.513518 0.794419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381530 0.000000 3 C 2.412582 1.381636 0.000000 4 C 3.224579 2.802753 2.139183 0.000000 5 C 2.802214 2.779582 2.802508 1.381480 0.000000 6 C 2.139247 2.803033 3.223617 2.411763 1.381435 7 H 1.073952 2.127941 3.376434 4.105755 3.408110 8 H 2.106968 1.076491 2.107139 3.338700 3.142626 9 H 3.337409 3.142004 3.338872 2.107121 1.076326 10 H 2.417776 3.253244 3.464641 2.705908 2.119675 11 H 2.571128 3.410304 4.106136 3.376181 2.128350 12 H 1.074235 2.120620 2.708904 3.468265 3.253424 13 H 3.376336 2.127825 1.073964 2.572451 3.410175 14 H 2.707928 2.120055 1.074265 2.417610 3.253560 15 H 3.467972 3.253990 2.416792 1.074238 2.120005 16 H 4.105915 3.408802 2.571275 1.073933 2.128291 6 7 8 9 10 6 C 0.000000 7 H 2.571972 0.000000 8 H 3.340158 2.425497 0.000000 9 H 2.107195 3.724102 3.135541 0.000000 10 H 1.074252 2.979443 4.020897 3.048073 0.000000 11 H 1.073931 2.552078 3.729434 2.427002 1.808680 12 H 2.415609 1.808508 3.048450 4.019211 2.190684 13 H 4.106276 4.247147 2.425652 3.728187 4.441373 14 H 3.465535 3.761706 3.048147 4.020436 3.367149 15 H 2.706647 4.443844 4.020439 3.048139 2.558268 16 H 3.376074 4.954372 3.725848 2.426545 3.759839 11 12 13 14 15 11 H 0.000000 12 H 2.974305 0.000000 13 H 4.956546 3.762408 0.000000 14 H 4.441937 2.562194 1.808706 0.000000 15 H 3.760379 3.372730 2.977553 2.191886 0.000000 16 H 4.247892 4.444258 2.552897 2.977908 1.808599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069905 1.206160 0.177475 2 6 0 -1.390136 -0.000702 -0.413761 3 6 0 -1.068905 -1.206421 0.179512 4 6 0 1.070277 -1.205796 0.177459 5 6 0 1.389444 0.000728 -0.414925 6 6 0 1.069340 1.205966 0.179465 7 1 0 -1.276255 2.122989 -0.342349 8 1 0 -1.568880 -0.001584 -1.475308 9 1 0 1.566659 0.001590 -1.476561 10 1 0 1.095286 1.277920 1.250991 11 1 0 1.275817 2.124616 -0.337039 12 1 0 -1.095392 1.282415 1.248696 13 1 0 -1.276689 -2.124156 -0.338163 14 1 0 -1.094662 -1.279778 1.250960 15 1 0 1.097223 -1.280347 1.248768 16 1 0 1.276205 -2.123274 -0.341348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362577 3.7594698 2.3811395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8515590577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602801305 A.U. after 13 cycles Convg = 0.8493D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064344 0.000087770 0.000083843 2 6 0.000031728 -0.000054066 -0.000202132 3 6 -0.000054484 0.000218552 0.000154301 4 6 0.000107371 0.000042958 0.000189422 5 6 0.000070421 -0.000061244 -0.000277085 6 6 -0.000173496 -0.000108278 0.000160005 7 1 -0.000007310 0.000006962 -0.000035445 8 1 0.000032188 -0.000057304 -0.000095279 9 1 -0.000001331 0.000035685 -0.000004248 10 1 -0.000031409 0.000017064 -0.000001982 11 1 -0.000004526 0.000014820 0.000000599 12 1 0.000081392 0.000061866 0.000051424 13 1 0.000031600 -0.000104207 -0.000034460 14 1 -0.000003183 -0.000036003 0.000017044 15 1 -0.000015470 -0.000039162 0.000000390 16 1 0.000000853 -0.000025413 -0.000006397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277085 RMS 0.000089924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214893 RMS 0.000051110 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.20730 0.00154 0.01165 0.01540 0.01646 Eigenvalues --- 0.02040 0.02322 0.02951 0.03341 0.03596 Eigenvalues --- 0.04668 0.05036 0.05506 0.05623 0.06083 Eigenvalues --- 0.06135 0.06310 0.06674 0.07142 0.07614 Eigenvalues --- 0.07891 0.09166 0.09753 0.12212 0.13325 Eigenvalues --- 0.15481 0.17361 0.20724 0.29831 0.36097 Eigenvalues --- 0.38051 0.38218 0.38237 0.38500 0.38750 Eigenvalues --- 0.38759 0.38934 0.38941 0.39019 0.41784 Eigenvalues --- 0.45548 0.475691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R4 1 0.56220 -0.55988 0.22821 -0.22691 0.22639 R12 D1 D2 D25 D24 1 -0.22599 -0.11957 -0.11240 0.10978 0.10751 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06486 -0.22691 0.00007 -0.20730 2 R2 0.00417 0.00136 0.00001 0.00154 3 R3 0.00347 0.00340 -0.00003 0.01165 4 R4 -0.06484 0.22639 0.00005 0.01540 5 R5 0.00000 0.00098 0.00000 0.01646 6 R6 0.57911 -0.55988 0.00004 0.02040 7 R7 -0.00417 -0.00190 0.00000 0.02322 8 R8 -0.00347 -0.00260 0.00001 0.02951 9 R9 -0.06430 0.22821 -0.00014 0.03341 10 R10 -0.00347 -0.00352 -0.00006 0.03596 11 R11 -0.00417 -0.00147 -0.00001 0.04668 12 R12 0.06426 -0.22599 0.00001 0.05036 13 R13 0.00000 0.00070 0.00003 0.05506 14 R14 0.00347 0.00328 0.00003 0.05623 15 R15 0.00417 0.00212 -0.00004 0.06083 16 R16 -0.57918 0.56220 -0.00009 0.06135 17 A1 -0.05363 0.04203 0.00004 0.06310 18 A2 -0.02769 0.03988 -0.00001 0.06674 19 A3 -0.01117 -0.01105 0.00000 0.07142 20 A4 -0.00012 0.00287 -0.00007 0.07614 21 A5 -0.00970 0.00008 0.00004 0.07891 22 A6 0.00981 -0.00498 -0.00003 0.09166 23 A7 -0.10768 0.09965 -0.00003 0.09753 24 A8 0.05381 -0.03629 0.00000 0.12212 25 A9 0.02783 -0.04156 0.00000 0.13325 26 A10 -0.05476 0.01194 0.00010 0.15481 27 A11 -0.01722 0.02717 0.00002 0.17361 28 A12 0.01136 0.00587 0.00037 0.20724 29 A13 -0.10853 0.08281 0.00002 0.29831 30 A14 -0.00022 0.03216 0.00004 0.36097 31 A15 -0.03683 0.01664 0.00000 0.38051 32 A16 0.01366 -0.02874 0.00001 0.38218 33 A17 0.03872 -0.04442 -0.00001 0.38237 34 A18 0.02397 0.00621 -0.00006 0.38500 35 A19 0.00011 -0.00011 0.00000 0.38750 36 A20 0.00999 -0.00785 0.00000 0.38759 37 A21 -0.01011 0.00675 -0.00001 0.38934 38 A22 -0.01364 0.03328 0.00002 0.38941 39 A23 -0.03878 0.03116 -0.00011 0.39019 40 A24 -0.02400 -0.00257 -0.00011 0.41784 41 A25 0.10771 -0.08957 0.00001 0.45548 42 A26 0.05467 -0.01501 0.00001 0.47569 43 A27 0.01711 -0.03422 0.000001000.00000 44 A28 0.10861 -0.08699 0.000001000.00000 45 A29 0.00017 -0.02777 0.000001000.00000 46 A30 0.03684 -0.00504 0.000001000.00000 47 D1 0.17266 -0.11957 0.000001000.00000 48 D2 0.17068 -0.11240 0.000001000.00000 49 D3 -0.02107 0.02305 0.000001000.00000 50 D4 -0.02305 0.03022 0.000001000.00000 51 D5 0.05452 -0.03328 0.000001000.00000 52 D6 0.17267 -0.10083 0.000001000.00000 53 D7 -0.02097 0.04471 0.000001000.00000 54 D8 0.05253 -0.03942 0.000001000.00000 55 D9 0.17068 -0.10697 0.000001000.00000 56 D10 -0.02296 0.03857 0.000001000.00000 57 D11 -0.00020 -0.00804 0.000001000.00000 58 D12 -0.00406 -0.01492 0.000001000.00000 59 D13 0.01606 0.00079 0.000001000.00000 60 D14 -0.00722 -0.00303 0.000001000.00000 61 D15 -0.01109 -0.00990 0.000001000.00000 62 D16 0.00904 0.00581 0.000001000.00000 63 D17 -0.00619 0.01071 0.000001000.00000 64 D18 -0.01006 0.00383 0.000001000.00000 65 D19 0.01007 0.01954 0.000001000.00000 66 D20 -0.05486 0.04971 0.000001000.00000 67 D21 -0.05277 0.05198 0.000001000.00000 68 D22 0.00563 -0.02841 0.000001000.00000 69 D23 0.00772 -0.02614 0.000001000.00000 70 D24 -0.15860 0.10751 0.000001000.00000 71 D25 -0.15651 0.10978 0.000001000.00000 72 D26 0.00573 -0.03342 0.000001000.00000 73 D27 -0.15849 0.09304 0.000001000.00000 74 D28 0.00772 -0.03866 0.000001000.00000 75 D29 -0.15649 0.08780 0.000001000.00000 76 D30 0.05447 -0.05798 0.000001000.00000 77 D31 0.05249 -0.05081 0.000001000.00000 78 D32 0.00001 0.00211 0.000001000.00000 79 D33 -0.00397 -0.00999 0.000001000.00000 80 D34 0.01617 -0.00040 0.000001000.00000 81 D35 -0.00716 -0.00199 0.000001000.00000 82 D36 -0.01113 -0.01409 0.000001000.00000 83 D37 0.00900 -0.00450 0.000001000.00000 84 D38 -0.00610 0.01895 0.000001000.00000 85 D39 -0.01007 0.00685 0.000001000.00000 86 D40 0.01006 0.01644 0.000001000.00000 87 D41 -0.05470 0.04043 0.000001000.00000 88 D42 -0.05270 0.03519 0.000001000.00000 RFO step: Lambda0=2.604055171D-08 Lambda=-2.16159620D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108524 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 -0.00006 0.00000 0.00003 0.00003 2.61074 R2 2.02947 0.00001 0.00000 -0.00001 -0.00001 2.02946 R3 2.03001 -0.00002 0.00000 0.00005 0.00005 2.03006 R4 2.61091 -0.00004 0.00000 -0.00049 -0.00049 2.61043 R5 2.03427 -0.00011 0.00000 -0.00032 -0.00032 2.03395 R6 4.04247 0.00001 0.00000 0.00030 0.00030 4.04277 R7 2.02950 0.00000 0.00000 -0.00009 -0.00009 2.02941 R8 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03004 R9 2.61062 0.00007 0.00000 0.00017 0.00017 2.61079 R10 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R11 2.02944 0.00001 0.00000 0.00002 0.00002 2.02946 R12 2.61053 -0.00001 0.00000 -0.00006 -0.00006 2.61047 R13 2.03396 -0.00001 0.00000 0.00005 0.00005 2.03401 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R16 4.04259 0.00012 0.00000 0.00052 0.00052 4.04311 A1 2.08758 0.00003 0.00000 0.00040 0.00040 2.08797 A2 2.07518 -0.00005 0.00000 -0.00121 -0.00121 2.07397 A3 2.00150 0.00000 0.00000 -0.00018 -0.00018 2.00133 A4 2.12314 0.00021 0.00000 0.00093 0.00093 2.12408 A5 2.05017 -0.00010 0.00000 -0.00048 -0.00048 2.04968 A6 2.05029 -0.00012 0.00000 -0.00068 -0.00068 2.04961 A7 1.80476 -0.00003 0.00000 0.00000 0.00000 1.80475 A8 2.08721 0.00007 0.00000 0.00182 0.00182 2.08903 A9 2.07406 0.00000 0.00000 0.00035 0.00035 2.07441 A10 1.76528 -0.00006 0.00000 -0.00227 -0.00227 1.76301 A11 1.59575 0.00000 0.00000 -0.00092 -0.00092 1.59483 A12 2.00178 -0.00003 0.00000 -0.00064 -0.00064 2.00114 A13 1.80462 -0.00005 0.00000 -0.00064 -0.00064 1.80398 A14 1.59491 0.00003 0.00000 0.00101 0.00101 1.59592 A15 1.76396 0.00004 0.00000 0.00088 0.00088 1.76484 A16 2.07425 -0.00001 0.00000 -0.00009 -0.00009 2.07415 A17 2.08825 0.00001 0.00000 -0.00057 -0.00057 2.08768 A18 2.00168 -0.00001 0.00000 0.00009 0.00008 2.00177 A19 2.12225 0.00020 0.00000 0.00142 0.00142 2.12367 A20 2.05070 -0.00009 0.00000 -0.00070 -0.00070 2.04999 A21 2.05088 -0.00011 0.00000 -0.00096 -0.00096 2.04991 A22 2.07375 0.00000 0.00000 0.00049 0.00049 2.07425 A23 2.08842 0.00003 0.00000 0.00006 0.00006 2.08848 A24 2.00181 -0.00001 0.00000 -0.00011 -0.00011 2.00170 A25 1.80505 -0.00007 0.00000 -0.00003 -0.00003 1.80501 A26 1.76468 0.00001 0.00000 0.00016 0.00016 1.76484 A27 1.59360 0.00009 0.00000 0.00180 0.00180 1.59540 A28 1.80431 -0.00004 0.00000 -0.00073 -0.00073 1.80358 A29 1.59587 -0.00001 0.00000 0.00015 0.00015 1.59603 A30 1.76373 0.00002 0.00000 -0.00025 -0.00025 1.76348 D1 3.07079 -0.00001 0.00000 -0.00017 -0.00017 3.07062 D2 0.30249 0.00001 0.00000 0.00066 0.00066 0.30315 D3 -0.60194 -0.00004 0.00000 -0.00226 -0.00226 -0.60420 D4 2.91295 -0.00003 0.00000 -0.00143 -0.00143 2.91152 D5 -1.13005 -0.00001 0.00000 -0.00022 -0.00022 -1.13027 D6 -3.07318 0.00005 0.00000 0.00174 0.00174 -3.07144 D7 0.60193 -0.00003 0.00000 -0.00120 -0.00120 0.60074 D8 1.63822 -0.00003 0.00000 -0.00101 -0.00101 1.63721 D9 -0.30491 0.00004 0.00000 0.00095 0.00095 -0.30396 D10 -2.91298 -0.00004 0.00000 -0.00199 -0.00199 -2.91497 D11 0.00121 0.00000 0.00000 0.00092 0.00092 0.00212 D12 2.09772 -0.00002 0.00000 0.00101 0.00101 2.09873 D13 -2.16970 -0.00001 0.00000 0.00143 0.00143 -2.16826 D14 2.17158 0.00003 0.00000 0.00196 0.00196 2.17354 D15 -2.01509 0.00002 0.00000 0.00206 0.00206 -2.01304 D16 0.00067 0.00003 0.00000 0.00248 0.00248 0.00315 D17 -2.09538 0.00000 0.00000 0.00083 0.00083 -2.09456 D18 0.00113 -0.00001 0.00000 0.00092 0.00092 0.00205 D19 2.01689 -0.00001 0.00000 0.00134 0.00134 2.01824 D20 1.13034 -0.00004 0.00000 -0.00002 -0.00002 1.13032 D21 -1.63878 0.00000 0.00000 0.00094 0.00094 -1.63784 D22 -0.60062 -0.00004 0.00000 -0.00081 -0.00081 -0.60143 D23 2.91344 0.00000 0.00000 0.00015 0.00015 2.91359 D24 3.07223 -0.00002 0.00000 0.00035 0.00035 3.07258 D25 0.30310 0.00002 0.00000 0.00132 0.00132 0.30442 D26 0.59941 0.00002 0.00000 -0.00077 -0.00077 0.59864 D27 -3.07381 0.00004 0.00000 0.00011 0.00011 -3.07369 D28 -2.91469 -0.00002 0.00000 -0.00168 -0.00168 -2.91637 D29 -0.30472 0.00000 0.00000 -0.00080 -0.00080 -0.30552 D30 1.12803 0.00001 0.00000 -0.00054 -0.00054 1.12749 D31 -1.64026 0.00003 0.00000 0.00029 0.00029 -1.63997 D32 0.00306 -0.00001 0.00000 0.00072 0.00072 0.00377 D33 -2.09317 0.00000 0.00000 0.00028 0.00028 -2.09289 D34 2.17393 0.00001 0.00000 0.00039 0.00039 2.17431 D35 -2.16758 -0.00003 0.00000 0.00022 0.00022 -2.16736 D36 2.01938 -0.00002 0.00000 -0.00022 -0.00022 2.01916 D37 0.00329 0.00000 0.00000 -0.00011 -0.00011 0.00318 D38 2.10024 -0.00005 0.00000 -0.00003 -0.00003 2.10021 D39 0.00401 -0.00004 0.00000 -0.00046 -0.00046 0.00354 D40 -2.01208 -0.00003 0.00000 -0.00036 -0.00036 -2.01243 D41 -1.13235 0.00005 0.00000 -0.00068 -0.00068 -1.13303 D42 1.63674 0.00002 0.00000 -0.00159 -0.00159 1.63515 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004665 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-1.067927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569193 1.823055 -0.782725 2 6 0 -0.700560 1.725995 0.287194 3 6 0 0.460713 0.981469 0.214164 4 6 0 -0.249078 -1.021903 -0.029695 5 6 0 -1.622891 -0.875749 -0.032385 6 6 0 -2.276520 -0.180790 -1.031420 7 1 0 -2.494267 2.356578 -0.668933 8 1 0 -1.094802 1.935068 1.266646 9 1 0 -2.136680 -0.996835 0.905643 10 1 0 -1.887489 -0.222883 -2.031858 11 1 0 -3.338435 -0.033282 -0.968904 12 1 0 -1.165757 1.832425 -1.778312 13 1 0 1.080075 0.875108 1.085015 14 1 0 0.989188 0.935509 -0.719976 15 1 0 0.263635 -1.118065 -0.968774 16 1 0 0.230713 -1.513524 0.795816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381546 0.000000 3 C 2.413001 1.381379 0.000000 4 C 3.225453 2.802714 2.139339 0.000000 5 C 2.801684 2.778830 2.802044 1.381568 0.000000 6 C 2.139522 2.803252 3.224092 2.412767 1.381401 7 H 1.073945 2.128192 3.376788 4.106536 3.407701 8 H 2.106541 1.076320 2.106347 3.337579 3.141187 9 H 3.335327 3.139861 3.337406 2.106781 1.076354 10 H 2.418162 3.253449 3.465420 2.707671 2.119939 11 H 2.571161 3.410458 4.106446 3.376924 2.128359 12 H 1.074263 2.119917 2.709150 3.470612 3.254449 13 H 3.377229 2.128659 1.073919 2.570580 3.408828 14 H 2.708687 2.120026 1.074251 2.416869 3.252137 15 H 3.470455 3.255120 2.417897 1.074240 2.120029 16 H 4.106606 3.408879 2.572200 1.073946 2.128033 6 7 8 9 10 6 C 0.000000 7 H 2.572362 0.000000 8 H 3.339824 2.425416 0.000000 9 H 2.106585 3.721900 3.132394 0.000000 10 H 1.074241 2.979826 4.020602 3.047952 0.000000 11 H 1.073933 2.552260 3.729072 2.426227 1.808609 12 H 2.417577 1.808424 3.047514 4.018833 2.193052 13 H 4.106208 4.248177 2.426231 3.726105 4.441499 14 H 3.465252 3.762513 3.047753 4.018413 3.367221 15 H 2.708283 4.446243 4.020457 3.047893 2.561022 16 H 3.376565 4.954665 3.724441 2.425609 3.761420 11 12 13 14 15 11 H 0.000000 12 H 2.975993 0.000000 13 H 4.956510 3.762825 0.000000 14 H 4.441716 2.562873 1.808286 0.000000 15 H 3.761870 3.376967 2.976131 2.192143 0.000000 16 H 4.247844 4.446532 2.551591 2.978368 1.808660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071788 -1.204949 0.176989 2 6 0 1.389976 0.002922 -0.413327 3 6 0 1.067156 1.208046 0.179694 4 6 0 -1.072180 1.204812 0.176975 5 6 0 -1.388848 -0.002924 -0.414485 6 6 0 -1.067730 -1.207949 0.179710 7 1 0 1.279498 -2.121243 -0.343222 8 1 0 1.567952 0.004528 -1.474829 9 1 0 -1.564428 -0.004528 -1.476420 10 1 0 -1.093366 -1.280565 1.251187 11 1 0 -1.272749 -2.126708 -0.337187 12 1 0 1.099684 -1.281289 1.248173 13 1 0 1.271582 2.126922 -0.337199 14 1 0 1.091501 1.281570 1.251150 15 1 0 -1.100640 1.280445 1.248171 16 1 0 -1.279996 2.121125 -0.343161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345946 3.7604315 2.3807675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8469607018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602801505 A.U. after 13 cycles Convg = 0.5126D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180586 0.000112926 -0.000083465 2 6 -0.000084843 0.000027978 0.000119398 3 6 0.000123252 -0.000087684 -0.000131694 4 6 -0.000212526 -0.000037163 0.000022550 5 6 0.000053147 -0.000133983 -0.000092407 6 6 0.000004203 0.000062854 0.000079324 7 1 0.000001242 -0.000009454 0.000021337 8 1 -0.000024729 -0.000005122 0.000051444 9 1 -0.000009951 -0.000035086 -0.000003262 10 1 -0.000009622 -0.000019234 -0.000015112 11 1 0.000006525 0.000001717 0.000027243 12 1 -0.000038378 -0.000081052 -0.000029490 13 1 -0.000049547 0.000099401 0.000050678 14 1 -0.000003238 0.000039629 -0.000022746 15 1 0.000026633 0.000020354 0.000005724 16 1 0.000037246 0.000043921 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212526 RMS 0.000070483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090714 RMS 0.000033289 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.20746 -0.00037 0.00994 0.01570 0.01650 Eigenvalues --- 0.02131 0.02322 0.02950 0.03551 0.04341 Eigenvalues --- 0.05018 0.05082 0.05518 0.05703 0.06113 Eigenvalues --- 0.06234 0.06344 0.06700 0.07199 0.07776 Eigenvalues --- 0.07892 0.09251 0.09795 0.12211 0.13181 Eigenvalues --- 0.15952 0.17352 0.20098 0.29838 0.36103 Eigenvalues --- 0.38051 0.38220 0.38237 0.38519 0.38750 Eigenvalues --- 0.38759 0.38936 0.38943 0.39056 0.41906 Eigenvalues --- 0.45610 0.476211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R4 1 0.56275 -0.55782 0.22815 -0.22714 0.22624 R12 D1 D2 D24 D25 1 -0.22596 -0.11755 -0.11410 0.10790 0.10786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06484 -0.22714 -0.00002 -0.20746 2 R2 0.00417 0.00138 -0.00002 -0.00037 3 R3 0.00347 0.00324 -0.00001 0.00994 4 R4 -0.06482 0.22624 -0.00002 0.01570 5 R5 0.00000 0.00098 0.00001 0.01650 6 R6 0.57917 -0.55782 -0.00002 0.02131 7 R7 -0.00417 -0.00183 0.00000 0.02322 8 R8 -0.00347 -0.00272 -0.00001 0.02950 9 R9 -0.06430 0.22815 0.00002 0.03551 10 R10 -0.00347 -0.00349 -0.00009 0.04341 11 R11 -0.00417 -0.00151 0.00004 0.05018 12 R12 0.06428 -0.22596 -0.00006 0.05082 13 R13 0.00000 0.00050 0.00000 0.05518 14 R14 0.00347 0.00319 0.00005 0.05703 15 R15 0.00417 0.00209 0.00001 0.06113 16 R16 -0.57916 0.56275 -0.00004 0.06234 17 A1 -0.05370 0.04153 -0.00004 0.06344 18 A2 -0.02788 0.04122 0.00004 0.06700 19 A3 -0.01131 -0.01033 0.00002 0.07199 20 A4 -0.00016 0.00339 0.00005 0.07776 21 A5 -0.00966 0.00037 -0.00002 0.07892 22 A6 0.00982 -0.00457 -0.00007 0.09251 23 A7 -0.10769 0.09844 0.00005 0.09795 24 A8 0.05357 -0.03806 0.00000 0.12211 25 A9 0.02765 -0.04112 0.00008 0.13181 26 A10 -0.05463 0.01467 0.00018 0.15952 27 A11 -0.01710 0.02730 -0.00001 0.17352 28 A12 0.01114 0.00692 -0.00005 0.20098 29 A13 -0.10859 0.08382 0.00001 0.29838 30 A14 -0.00016 0.03100 -0.00002 0.36103 31 A15 -0.03690 0.01716 0.00000 0.38051 32 A16 0.01373 -0.02998 -0.00001 0.38220 33 A17 0.03878 -0.04359 0.00000 0.38237 34 A18 0.02404 0.00618 0.00003 0.38519 35 A19 0.00016 -0.00109 0.00000 0.38750 36 A20 0.00995 -0.00699 0.00000 0.38759 37 A21 -0.01011 0.00758 0.00001 0.38936 38 A22 -0.01359 0.03375 0.00001 0.38943 39 A23 -0.03871 0.03216 0.00005 0.39056 40 A24 -0.02397 -0.00297 0.00009 0.41906 41 A25 0.10768 -0.09074 -0.00002 0.45610 42 A26 0.05469 -0.01440 -0.00009 0.47621 43 A27 0.01720 -0.03611 0.000001000.00000 44 A28 0.10860 -0.08554 0.000001000.00000 45 A29 0.00010 -0.03120 0.000001000.00000 46 A30 0.03688 -0.00564 0.000001000.00000 47 D1 0.17269 -0.11755 0.000001000.00000 48 D2 0.17068 -0.11410 0.000001000.00000 49 D3 -0.02098 0.02777 0.000001000.00000 50 D4 -0.02299 0.03122 0.000001000.00000 51 D5 0.05438 -0.03451 0.000001000.00000 52 D6 0.17273 -0.10396 0.000001000.00000 53 D7 -0.02107 0.04308 0.000001000.00000 54 D8 0.05241 -0.03695 0.000001000.00000 55 D9 0.17077 -0.10641 0.000001000.00000 56 D10 -0.02303 0.04064 0.000001000.00000 57 D11 -0.00023 -0.00881 0.000001000.00000 58 D12 -0.00410 -0.01709 0.000001000.00000 59 D13 0.01604 -0.00153 0.000001000.00000 60 D14 -0.00721 -0.00529 0.000001000.00000 61 D15 -0.01108 -0.01356 0.000001000.00000 62 D16 0.00906 0.00199 0.000001000.00000 63 D17 -0.00619 0.00975 0.000001000.00000 64 D18 -0.01005 0.00148 0.000001000.00000 65 D19 0.01009 0.01703 0.000001000.00000 66 D20 -0.05475 0.04841 0.000001000.00000 67 D21 -0.05269 0.04838 0.000001000.00000 68 D22 0.00567 -0.02852 0.000001000.00000 69 D23 0.00773 -0.02855 0.000001000.00000 70 D24 -0.15852 0.10790 0.000001000.00000 71 D25 -0.15645 0.10786 0.000001000.00000 72 D26 0.00573 -0.03461 0.000001000.00000 73 D27 -0.15853 0.09423 0.000001000.00000 74 D28 0.00775 -0.03754 0.000001000.00000 75 D29 -0.15651 0.09129 0.000001000.00000 76 D30 0.05445 -0.05561 0.000001000.00000 77 D31 0.05244 -0.05216 0.000001000.00000 78 D32 0.00002 0.00094 0.000001000.00000 79 D33 -0.00397 -0.01092 0.000001000.00000 80 D34 0.01614 -0.00007 0.000001000.00000 81 D35 -0.00711 -0.00237 0.000001000.00000 82 D36 -0.01110 -0.01422 0.000001000.00000 83 D37 0.00900 -0.00337 0.000001000.00000 84 D38 -0.00606 0.01826 0.000001000.00000 85 D39 -0.01005 0.00640 0.000001000.00000 86 D40 0.01005 0.01725 0.000001000.00000 87 D41 -0.05469 0.04238 0.000001000.00000 88 D42 -0.05267 0.03944 0.000001000.00000 RFO step: Lambda0=2.208302430D-09 Lambda=-3.75963931D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03666553 RMS(Int)= 0.00060320 Iteration 2 RMS(Cart)= 0.00076405 RMS(Int)= 0.00015171 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 -0.00001 0.00000 -0.00174 -0.00174 2.60901 R2 2.02946 0.00000 0.00000 -0.00014 -0.00014 2.02933 R3 2.03006 0.00001 0.00000 -0.00026 -0.00026 2.02981 R4 2.61043 0.00001 0.00000 -0.00220 -0.00220 2.60823 R5 2.03395 0.00005 0.00000 -0.00124 -0.00124 2.03271 R6 4.04277 0.00008 0.00000 0.00372 0.00369 4.04646 R7 2.02941 0.00000 0.00000 0.00023 0.00023 2.02964 R8 2.03004 0.00002 0.00000 -0.00103 -0.00103 2.02901 R9 2.61079 -0.00009 0.00000 0.00130 0.00129 2.61207 R10 2.03002 0.00001 0.00000 0.00035 0.00035 2.03037 R11 2.02946 0.00000 0.00000 -0.00043 -0.00043 2.02903 R12 2.61047 -0.00003 0.00000 0.00144 0.00145 2.61192 R13 2.03401 0.00001 0.00000 -0.00032 -0.00032 2.03369 R14 2.03002 0.00001 0.00000 -0.00066 -0.00066 2.02936 R15 2.02944 0.00000 0.00000 0.00006 0.00006 2.02950 R16 4.04311 0.00004 0.00000 0.00420 0.00423 4.04734 A1 2.08797 -0.00004 0.00000 0.00166 0.00168 2.08966 A2 2.07397 0.00005 0.00000 -0.00146 -0.00142 2.07255 A3 2.00133 0.00001 0.00000 0.00235 0.00233 2.00366 A4 2.12408 -0.00008 0.00000 0.01056 0.01024 2.13432 A5 2.04968 0.00004 0.00000 -0.00358 -0.00346 2.04623 A6 2.04961 0.00004 0.00000 -0.00358 -0.00349 2.04612 A7 1.80475 0.00000 0.00000 -0.00225 -0.00285 1.80191 A8 2.08903 -0.00007 0.00000 -0.00604 -0.00595 2.08308 A9 2.07441 0.00000 0.00000 0.01372 0.01375 2.08816 A10 1.76301 0.00006 0.00000 0.00058 0.00082 1.76383 A11 1.59483 0.00002 0.00000 -0.00602 -0.00581 1.58902 A12 2.00114 0.00004 0.00000 -0.00347 -0.00353 1.99761 A13 1.80398 0.00005 0.00000 -0.00147 -0.00211 1.80187 A14 1.59592 -0.00006 0.00000 0.00575 0.00592 1.60184 A15 1.76484 -0.00003 0.00000 0.00158 0.00183 1.76668 A16 2.07415 0.00001 0.00000 -0.01533 -0.01528 2.05887 A17 2.08768 0.00001 0.00000 0.00871 0.00882 2.09649 A18 2.00177 -0.00001 0.00000 0.00326 0.00320 2.00496 A19 2.12367 -0.00005 0.00000 -0.00634 -0.00668 2.11699 A20 2.04999 0.00001 0.00000 0.00741 0.00737 2.05736 A21 2.04991 0.00002 0.00000 0.00809 0.00809 2.05801 A22 2.07425 -0.00001 0.00000 -0.00173 -0.00168 2.07257 A23 2.08848 -0.00001 0.00000 0.00182 0.00182 2.09030 A24 2.00170 0.00001 0.00000 -0.00066 -0.00065 2.00105 A25 1.80501 0.00002 0.00000 -0.00863 -0.00902 1.79599 A26 1.76484 -0.00001 0.00000 -0.00586 -0.00564 1.75920 A27 1.59540 -0.00006 0.00000 0.01035 0.01039 1.60579 A28 1.80358 0.00005 0.00000 0.00468 0.00427 1.80785 A29 1.59603 -0.00003 0.00000 -0.01336 -0.01333 1.58270 A30 1.76348 0.00000 0.00000 0.00874 0.00897 1.77245 D1 3.07062 0.00000 0.00000 0.01501 0.01485 3.08547 D2 0.30315 -0.00001 0.00000 0.00571 0.00566 0.30882 D3 -0.60420 0.00006 0.00000 0.02093 0.02088 -0.58332 D4 2.91152 0.00005 0.00000 0.01162 0.01170 2.92322 D5 -1.13027 0.00000 0.00000 0.02528 0.02541 -1.10486 D6 -3.07144 -0.00004 0.00000 0.02903 0.02919 -3.04225 D7 0.60074 0.00002 0.00000 0.02133 0.02129 0.62202 D8 1.63721 0.00001 0.00000 0.03459 0.03460 1.67181 D9 -0.30396 -0.00004 0.00000 0.03834 0.03838 -0.26558 D10 -2.91497 0.00003 0.00000 0.03063 0.03048 -2.88449 D11 0.00212 0.00001 0.00000 -0.06393 -0.06393 -0.06180 D12 2.09873 0.00002 0.00000 -0.07847 -0.07848 2.02025 D13 -2.16826 0.00000 0.00000 -0.07362 -0.07359 -2.24185 D14 2.17354 -0.00004 0.00000 -0.07125 -0.07127 2.10227 D15 -2.01304 -0.00003 0.00000 -0.08579 -0.08582 -2.09886 D16 0.00315 -0.00005 0.00000 -0.08093 -0.08093 -0.07778 D17 -2.09456 0.00001 0.00000 -0.07611 -0.07610 -2.17066 D18 0.00205 0.00002 0.00000 -0.09065 -0.09066 -0.08861 D19 2.01824 0.00000 0.00000 -0.08579 -0.08576 1.93247 D20 1.13032 -0.00005 0.00000 0.03130 0.03119 1.16151 D21 -1.63784 -0.00002 0.00000 0.00189 0.00190 -1.63594 D22 -0.60143 -0.00002 0.00000 0.03040 0.03042 -0.57101 D23 2.91359 0.00001 0.00000 0.00099 0.00113 2.91472 D24 3.07258 -0.00005 0.00000 0.03637 0.03621 3.10879 D25 0.30442 -0.00002 0.00000 0.00696 0.00692 0.31134 D26 0.59864 0.00005 0.00000 0.00803 0.00808 0.60672 D27 -3.07369 0.00002 0.00000 0.00665 0.00682 -3.06687 D28 -2.91637 0.00002 0.00000 0.03730 0.03724 -2.87913 D29 -0.30552 -0.00001 0.00000 0.03592 0.03597 -0.26955 D30 1.12749 0.00001 0.00000 0.02760 0.02738 1.15487 D31 -1.63997 0.00001 0.00000 0.01829 0.01819 -1.62178 D32 0.00377 -0.00004 0.00000 -0.04738 -0.04734 -0.04356 D33 -2.09289 -0.00003 0.00000 -0.04250 -0.04244 -2.13533 D34 2.17431 -0.00004 0.00000 -0.03983 -0.03975 2.13457 D35 -2.16736 -0.00001 0.00000 -0.04326 -0.04330 -2.21065 D36 2.01916 0.00001 0.00000 -0.03838 -0.03840 1.98076 D37 0.00318 0.00000 0.00000 -0.03572 -0.03571 -0.03252 D38 2.10021 0.00000 0.00000 -0.04733 -0.04736 2.05285 D39 0.00354 0.00001 0.00000 -0.04245 -0.04247 -0.03892 D40 -2.01243 0.00001 0.00000 -0.03979 -0.03977 -2.05221 D41 -1.13303 0.00006 0.00000 0.02168 0.02192 -1.11110 D42 1.63515 0.00003 0.00000 0.05095 0.05108 1.68622 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.107518 0.001800 NO RMS Displacement 0.036688 0.001200 NO Predicted change in Energy=-2.724483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554566 1.819890 -0.807198 2 6 0 -0.704006 1.727966 0.276420 3 6 0 0.459344 0.986168 0.239694 4 6 0 -0.244032 -1.015048 -0.052763 5 6 0 -1.618815 -0.875342 -0.020129 6 6 0 -2.293461 -0.180495 -1.006250 7 1 0 -2.474719 2.366152 -0.717091 8 1 0 -1.114682 1.951850 1.245063 9 1 0 -2.117666 -1.025448 0.921565 10 1 0 -1.927552 -0.228988 -2.014714 11 1 0 -3.353105 -0.027871 -0.921058 12 1 0 -1.135216 1.803615 -1.795950 13 1 0 1.039294 0.871750 1.136425 14 1 0 1.030640 0.938989 -0.668180 15 1 0 0.233320 -1.078144 -1.013254 16 1 0 0.263876 -1.532868 0.738920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380627 0.000000 3 C 2.418038 1.380216 0.000000 4 C 3.213027 2.800726 2.141293 0.000000 5 C 2.808537 2.775253 2.802048 1.382248 0.000000 6 C 2.141758 2.795324 3.239045 2.409517 1.382170 7 H 1.073873 2.128326 3.380609 4.104852 3.424267 8 H 2.103019 1.075662 2.102586 3.353337 3.138133 9 H 3.376633 3.161635 3.339540 2.111854 1.076184 10 H 2.407304 3.252081 3.500890 2.702106 2.119307 11 H 2.581070 3.396269 4.112224 3.375616 2.130173 12 H 1.074127 2.118108 2.711952 3.431875 3.250264 13 H 3.377092 2.124102 1.074039 2.573150 3.384596 14 H 2.734703 2.126911 1.073704 2.412838 3.275879 15 H 3.411392 3.227398 2.425356 1.074425 2.111358 16 H 4.115604 3.432745 2.575457 1.073718 2.133781 6 7 8 9 10 6 C 0.000000 7 H 2.569412 0.000000 8 H 3.317353 2.423096 0.000000 9 H 2.112184 3.783600 3.158311 0.000000 10 H 1.073890 2.952621 4.005366 3.048315 0.000000 11 H 1.073963 2.558224 3.690787 2.432432 1.807964 12 H 2.429372 1.809600 3.044693 4.043969 2.192517 13 H 4.099455 4.244649 2.412059 3.689433 4.465811 14 H 3.523802 3.785067 3.047752 4.037094 3.453726 15 H 2.681501 4.391397 4.012228 3.045231 2.528509 16 H 3.378535 4.982191 3.781516 2.441838 3.752993 11 12 13 14 15 11 H 0.000000 12 H 3.006461 0.000000 13 H 4.933124 3.767716 0.000000 14 H 4.496219 2.590439 1.805878 0.000000 15 H 3.738184 3.284820 3.012108 2.196275 0.000000 16 H 4.254772 4.417594 2.557630 2.945834 1.810475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041465 1.226969 0.200735 2 6 0 -1.385724 0.038300 -0.411378 3 6 0 -1.102332 -1.189795 0.151177 4 6 0 1.038030 -1.222362 0.205234 5 6 0 1.388454 -0.038756 -0.416771 6 6 0 1.099415 1.185854 0.155225 7 1 0 -1.235385 2.158256 -0.297565 8 1 0 -1.565274 0.064421 -1.471627 9 1 0 1.590335 -0.066180 -1.473494 10 1 0 1.136704 1.278191 1.224488 11 1 0 1.320584 2.090026 -0.380455 12 1 0 -1.055264 1.278562 1.273533 13 1 0 -1.307994 -2.084374 -0.406489 14 1 0 -1.150654 -1.309504 1.217092 15 1 0 1.043878 -1.248018 1.279337 16 1 0 1.244800 -2.162641 -0.270152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5334914 3.7584848 2.3799503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8199172509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602599145 A.U. after 13 cycles Convg = 0.4652D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660216 -0.000080917 0.000455438 2 6 -0.000255681 0.002490595 0.000344893 3 6 0.000902475 -0.002178658 0.000149019 4 6 -0.002333139 -0.000101526 -0.000744001 5 6 0.000187533 -0.002306919 -0.001168142 6 6 0.000630991 0.000309559 0.000342575 7 1 0.000047842 -0.000039970 0.000051237 8 1 -0.000553991 -0.000443991 0.000590060 9 1 0.000318554 0.001112531 0.000243511 10 1 0.000016747 0.000020557 -0.000177464 11 1 0.000031883 -0.000129918 0.000161870 12 1 -0.000296070 -0.000220499 -0.000332023 13 1 0.000279237 0.000664786 -0.000057493 14 1 -0.000664947 0.000301198 -0.000744359 15 1 0.001132342 0.000051128 0.000472528 16 1 -0.000103991 0.000552044 0.000412351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490595 RMS 0.000818340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001112777 RMS 0.000342276 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.20738 0.00301 0.01128 0.01619 0.01630 Eigenvalues --- 0.02122 0.02318 0.02962 0.03446 0.04315 Eigenvalues --- 0.04942 0.05035 0.05521 0.05724 0.06097 Eigenvalues --- 0.06245 0.06357 0.06706 0.07189 0.07785 Eigenvalues --- 0.07896 0.09176 0.09807 0.12294 0.12946 Eigenvalues --- 0.15661 0.17377 0.19804 0.29842 0.36103 Eigenvalues --- 0.38051 0.38220 0.38237 0.38521 0.38750 Eigenvalues --- 0.38758 0.38935 0.38943 0.39060 0.41914 Eigenvalues --- 0.45630 0.475761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R12 1 0.56540 -0.55522 0.22814 -0.22780 -0.22578 R4 D1 D2 D24 D25 1 0.22575 -0.11762 -0.11596 0.10853 0.10663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06473 -0.22780 0.00022 -0.20738 2 R2 0.00417 0.00137 0.00083 0.00301 3 R3 0.00347 0.00318 -0.00072 0.01128 4 R4 -0.06531 0.22575 0.00005 0.01619 5 R5 0.00000 0.00070 0.00083 0.01630 6 R6 0.57911 -0.55522 0.00055 0.02122 7 R7 -0.00417 -0.00186 -0.00011 0.02318 8 R8 -0.00347 -0.00275 -0.00043 0.02962 9 R9 -0.06384 0.22814 0.00090 0.03446 10 R10 -0.00347 -0.00351 -0.00048 0.04315 11 R11 -0.00417 -0.00151 -0.00030 0.04942 12 R12 0.06452 -0.22578 0.00019 0.05035 13 R13 0.00000 0.00068 0.00024 0.05521 14 R14 0.00347 0.00312 0.00053 0.05724 15 R15 0.00417 0.00207 0.00005 0.06097 16 R16 -0.57905 0.56540 0.00008 0.06245 17 A1 -0.05365 0.04187 -0.00026 0.06357 18 A2 -0.02697 0.04056 0.00059 0.06706 19 A3 -0.01135 -0.01032 0.00007 0.07189 20 A4 0.00306 0.00152 -0.00023 0.07785 21 A5 -0.01133 0.00161 0.00004 0.07896 22 A6 0.00831 -0.00344 -0.00063 0.09176 23 A7 -0.10762 0.09748 0.00049 0.09807 24 A8 0.05209 -0.03670 0.00000 0.12294 25 A9 0.02785 -0.04060 0.00046 0.12946 26 A10 -0.05477 0.01472 0.00106 0.15661 27 A11 -0.01626 0.02605 -0.00004 0.17377 28 A12 0.01048 0.00718 -0.00068 0.19804 29 A13 -0.10871 0.08424 0.00015 0.29842 30 A14 -0.00098 0.03131 -0.00026 0.36103 31 A15 -0.03647 0.01734 0.00004 0.38051 32 A16 0.01316 -0.02981 -0.00006 0.38220 33 A17 0.04010 -0.04483 0.00005 0.38237 34 A18 0.02448 0.00605 0.00035 0.38521 35 A19 -0.00302 0.00256 0.00002 0.38750 36 A20 0.01187 -0.00879 -0.00005 0.38758 37 A21 -0.00884 0.00645 0.00020 0.38935 38 A22 -0.01389 0.03371 0.00004 0.38943 39 A23 -0.03864 0.03166 0.00044 0.39060 40 A24 -0.02385 -0.00252 0.00140 0.41914 41 A25 0.10791 -0.09220 -0.00072 0.45630 42 A26 0.05515 -0.01443 -0.00069 0.47576 43 A27 0.01663 -0.03542 0.000001000.00000 44 A28 0.10817 -0.08476 0.000001000.00000 45 A29 0.00101 -0.03281 0.000001000.00000 46 A30 0.03612 -0.00440 0.000001000.00000 47 D1 0.17257 -0.11762 0.000001000.00000 48 D2 0.17089 -0.11596 0.000001000.00000 49 D3 -0.02147 0.02892 0.000001000.00000 50 D4 -0.02315 0.03058 0.000001000.00000 51 D5 0.05498 -0.03461 0.000001000.00000 52 D6 0.17302 -0.10320 0.000001000.00000 53 D7 -0.02133 0.04301 0.000001000.00000 54 D8 0.05280 -0.03527 0.000001000.00000 55 D9 0.17083 -0.10386 0.000001000.00000 56 D10 -0.02351 0.04235 0.000001000.00000 57 D11 0.00159 -0.01063 0.000001000.00000 58 D12 -0.00321 -0.01855 0.000001000.00000 59 D13 0.01696 -0.00270 0.000001000.00000 60 D14 -0.00630 -0.00644 0.000001000.00000 61 D15 -0.01110 -0.01436 0.000001000.00000 62 D16 0.00907 0.00149 0.000001000.00000 63 D17 -0.00534 0.00842 0.000001000.00000 64 D18 -0.01014 0.00050 0.000001000.00000 65 D19 0.01003 0.01635 0.000001000.00000 66 D20 -0.05395 0.04805 0.000001000.00000 67 D21 -0.05231 0.04615 0.000001000.00000 68 D22 0.00558 -0.02769 0.000001000.00000 69 D23 0.00721 -0.02959 0.000001000.00000 70 D24 -0.15822 0.10853 0.000001000.00000 71 D25 -0.15659 0.10663 0.000001000.00000 72 D26 0.00513 -0.03448 0.000001000.00000 73 D27 -0.15896 0.09402 0.000001000.00000 74 D28 0.00742 -0.03547 0.000001000.00000 75 D29 -0.15666 0.09303 0.000001000.00000 76 D30 0.05371 -0.05476 0.000001000.00000 77 D31 0.05203 -0.05311 0.000001000.00000 78 D32 -0.00299 0.00287 0.000001000.00000 79 D33 -0.00531 -0.00991 0.000001000.00000 80 D34 0.01497 0.00077 0.000001000.00000 81 D35 -0.00823 -0.00158 0.000001000.00000 82 D36 -0.01055 -0.01436 0.000001000.00000 83 D37 0.00972 -0.00368 0.000001000.00000 84 D38 -0.00760 0.01899 0.000001000.00000 85 D39 -0.00992 0.00621 0.000001000.00000 86 D40 0.01036 0.01689 0.000001000.00000 87 D41 -0.05540 0.04350 0.000001000.00000 88 D42 -0.05311 0.04251 0.000001000.00000 RFO step: Lambda0=2.410862390D-07 Lambda=-3.78187223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03158167 RMS(Int)= 0.00045945 Iteration 2 RMS(Cart)= 0.00057773 RMS(Int)= 0.00011101 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60901 -0.00026 0.00000 0.00145 0.00145 2.61046 R2 2.02933 -0.00006 0.00000 0.00010 0.00010 2.02943 R3 2.02981 0.00019 0.00000 0.00027 0.00027 2.03007 R4 2.60823 0.00095 0.00000 0.00262 0.00263 2.61086 R5 2.03271 0.00065 0.00000 0.00139 0.00139 2.03409 R6 4.04646 0.00020 0.00000 -0.00264 -0.00266 4.04380 R7 2.02964 0.00003 0.00000 -0.00016 -0.00016 2.02948 R8 2.02901 0.00026 0.00000 0.00101 0.00101 2.03002 R9 2.61207 -0.00111 0.00000 -0.00182 -0.00184 2.61023 R10 2.03037 0.00008 0.00000 -0.00032 -0.00032 2.03005 R11 2.02903 -0.00001 0.00000 0.00037 0.00037 2.02940 R12 2.61192 -0.00044 0.00000 -0.00128 -0.00128 2.61064 R13 2.03369 -0.00009 0.00000 0.00019 0.00019 2.03388 R14 2.02936 0.00017 0.00000 0.00063 0.00063 2.02999 R15 2.02950 -0.00004 0.00000 -0.00005 -0.00005 2.02945 R16 4.04734 0.00034 0.00000 -0.00349 -0.00347 4.04387 A1 2.08966 -0.00026 0.00000 -0.00117 -0.00116 2.08850 A2 2.07255 0.00036 0.00000 0.00160 0.00163 2.07418 A3 2.00366 -0.00003 0.00000 -0.00219 -0.00219 2.00147 A4 2.13432 -0.00078 0.00000 -0.00991 -0.01014 2.12418 A5 2.04623 0.00032 0.00000 0.00352 0.00361 2.04983 A6 2.04612 0.00030 0.00000 0.00346 0.00352 2.04964 A7 1.80191 0.00014 0.00000 0.00367 0.00323 1.80514 A8 2.08308 -0.00041 0.00000 0.00411 0.00416 2.08724 A9 2.08816 -0.00014 0.00000 -0.01297 -0.01296 2.07520 A10 1.76383 0.00045 0.00000 0.00119 0.00137 1.76520 A11 1.58902 -0.00008 0.00000 0.00457 0.00474 1.59376 A12 1.99761 0.00031 0.00000 0.00387 0.00382 2.00143 A13 1.80187 0.00039 0.00000 0.00221 0.00173 1.80360 A14 1.60184 -0.00045 0.00000 -0.00624 -0.00611 1.59573 A15 1.76668 -0.00050 0.00000 -0.00382 -0.00364 1.76304 A16 2.05887 0.00042 0.00000 0.01479 0.01482 2.07369 A17 2.09649 0.00002 0.00000 -0.00720 -0.00713 2.08936 A18 2.00496 -0.00017 0.00000 -0.00323 -0.00329 2.00167 A19 2.11699 -0.00022 0.00000 0.00614 0.00588 2.12287 A20 2.05736 0.00007 0.00000 -0.00656 -0.00660 2.05076 A21 2.05801 -0.00004 0.00000 -0.00740 -0.00741 2.05060 A22 2.07257 0.00000 0.00000 0.00198 0.00201 2.07458 A23 2.09030 -0.00013 0.00000 -0.00214 -0.00215 2.08815 A24 2.00105 0.00005 0.00000 0.00056 0.00058 2.00162 A25 1.79599 0.00028 0.00000 0.00883 0.00855 1.80454 A26 1.75920 0.00008 0.00000 0.00452 0.00468 1.76388 A27 1.60579 -0.00050 0.00000 -0.01071 -0.01068 1.59511 A28 1.80785 0.00023 0.00000 -0.00338 -0.00367 1.80418 A29 1.58270 0.00005 0.00000 0.01185 0.01186 1.59456 A30 1.77245 -0.00014 0.00000 -0.00818 -0.00801 1.76444 D1 3.08547 -0.00030 0.00000 -0.01261 -0.01272 3.07274 D2 0.30882 0.00012 0.00000 -0.00438 -0.00441 0.30441 D3 -0.58332 -0.00016 0.00000 -0.01690 -0.01693 -0.60024 D4 2.92322 0.00026 0.00000 -0.00867 -0.00862 2.91460 D5 -1.10486 0.00027 0.00000 -0.02121 -0.02112 -1.12598 D6 -3.04225 -0.00020 0.00000 -0.02716 -0.02704 -3.06929 D7 0.62202 0.00022 0.00000 -0.01774 -0.01778 0.60424 D8 1.67181 -0.00015 0.00000 -0.02943 -0.02942 1.64239 D9 -0.26558 -0.00062 0.00000 -0.03537 -0.03534 -0.30092 D10 -2.88449 -0.00020 0.00000 -0.02596 -0.02608 -2.91057 D11 -0.06180 0.00025 0.00000 0.05507 0.05507 -0.00674 D12 2.02025 0.00063 0.00000 0.06904 0.06903 2.08927 D13 -2.24185 0.00028 0.00000 0.06375 0.06378 -2.17807 D14 2.10227 0.00005 0.00000 0.06153 0.06152 2.16379 D15 -2.09886 0.00043 0.00000 0.07550 0.07548 -2.02339 D16 -0.07778 0.00008 0.00000 0.07022 0.07023 -0.00755 D17 -2.17066 0.00040 0.00000 0.06666 0.06666 -2.10400 D18 -0.08861 0.00078 0.00000 0.08063 0.08062 -0.00799 D19 1.93247 0.00043 0.00000 0.07535 0.07537 2.00785 D20 1.16151 -0.00025 0.00000 -0.02664 -0.02670 1.13480 D21 -1.63594 0.00035 0.00000 0.00044 0.00046 -1.63549 D22 -0.57101 -0.00009 0.00000 -0.02536 -0.02534 -0.59635 D23 2.91472 0.00052 0.00000 0.00172 0.00182 2.91654 D24 3.10879 -0.00059 0.00000 -0.03332 -0.03344 3.07535 D25 0.31134 0.00001 0.00000 -0.00624 -0.00627 0.30506 D26 0.60672 0.00027 0.00000 -0.00625 -0.00621 0.60051 D27 -3.06687 0.00015 0.00000 -0.00524 -0.00512 -3.07199 D28 -2.87913 -0.00032 0.00000 -0.03318 -0.03322 -2.91235 D29 -0.26955 -0.00044 0.00000 -0.03216 -0.03213 -0.30167 D30 1.15487 -0.00047 0.00000 -0.02382 -0.02398 1.13089 D31 -1.62178 -0.00005 0.00000 -0.01559 -0.01566 -1.63744 D32 -0.04356 -0.00014 0.00000 0.03975 0.03979 -0.00377 D33 -2.13533 -0.00020 0.00000 0.03483 0.03487 -2.10046 D34 2.13457 -0.00025 0.00000 0.03240 0.03247 2.16704 D35 -2.21065 0.00000 0.00000 0.03580 0.03577 -2.17489 D36 1.98076 -0.00006 0.00000 0.03087 0.03085 2.01161 D37 -0.03252 -0.00011 0.00000 0.02844 0.02845 -0.00407 D38 2.05285 0.00014 0.00000 0.03990 0.03987 2.09272 D39 -0.03892 0.00008 0.00000 0.03497 0.03495 -0.00397 D40 -2.05221 0.00003 0.00000 0.03254 0.03255 -2.01965 D41 -1.11110 0.00007 0.00000 -0.01895 -0.01877 -1.12988 D42 1.68622 -0.00051 0.00000 -0.04588 -0.04578 1.64045 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.092351 0.001800 NO RMS Displacement 0.031557 0.001200 NO Predicted change in Energy=-2.019067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566680 1.822440 -0.785701 2 6 0 -0.701180 1.726627 0.286671 3 6 0 0.460224 0.981460 0.218116 4 6 0 -0.248830 -1.021772 -0.033690 5 6 0 -1.622420 -0.876281 -0.031396 6 6 0 -2.279004 -0.180813 -1.028263 7 1 0 -2.491074 2.358037 -0.676400 8 1 0 -1.097764 1.938081 1.264748 9 1 0 -2.133704 -0.999963 0.907582 10 1 0 -1.894136 -0.223602 -2.030262 11 1 0 -3.340513 -0.032200 -0.961505 12 1 0 -1.160909 1.826498 -1.780380 13 1 0 1.074799 0.875644 1.092463 14 1 0 0.993711 0.936043 -0.713182 15 1 0 0.260653 -1.112386 -0.975094 16 1 0 0.235482 -1.515636 0.787790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381395 0.000000 3 C 2.413138 1.381605 0.000000 4 C 3.223630 2.803739 2.139885 0.000000 5 C 2.802709 2.779385 2.801940 1.381276 0.000000 6 C 2.139922 2.803017 3.226099 2.412052 1.381493 7 H 1.073926 2.128357 3.377171 4.106562 3.410485 8 H 2.106560 1.076395 2.106629 3.341761 3.142593 9 H 3.339863 3.141966 3.336146 2.106945 1.076284 10 H 2.417115 3.254952 3.471367 2.707472 2.120209 11 H 2.572369 3.408444 4.106655 3.376181 2.128243 12 H 1.074269 2.119912 2.708533 3.463446 3.252223 13 H 3.376586 2.127810 1.073955 2.573014 3.406947 14 H 2.710454 2.120704 1.074238 2.416331 3.254765 15 H 3.462400 3.252256 2.418217 1.074256 2.119499 16 H 4.106874 3.411851 2.571095 1.073913 2.128765 6 7 8 9 10 6 C 0.000000 7 H 2.571876 0.000000 8 H 3.338104 2.426053 0.000000 9 H 2.107039 3.729997 3.135737 0.000000 10 H 1.074223 2.975590 4.020469 3.048123 0.000000 11 H 1.073939 2.552659 3.723994 2.426198 1.808558 12 H 2.417667 1.808493 3.047826 4.019994 2.191568 13 H 4.106284 4.247566 2.424559 3.721098 4.446833 14 H 3.472363 3.763927 3.048041 4.019418 3.379221 15 H 2.705644 4.439038 4.020888 3.047959 2.558599 16 H 3.376750 4.958156 3.732720 2.427614 3.761122 11 12 13 14 15 11 H 0.000000 12 H 2.979260 0.000000 13 H 4.953579 3.762411 0.000000 14 H 4.447995 2.564022 1.808473 0.000000 15 H 3.759705 3.362493 2.981591 2.191354 0.000000 16 H 4.248336 4.440188 2.552547 2.972971 1.808593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066670 1.208379 0.180763 2 6 0 -1.390312 0.003917 -0.413188 3 6 0 -1.072598 -1.204747 0.175898 4 6 0 1.067279 -1.207828 0.180845 5 6 0 1.389062 -0.003921 -0.414963 6 6 0 1.073242 1.204212 0.175965 7 1 0 -1.272112 2.127558 -0.335202 8 1 0 -1.569491 0.006437 -1.474562 9 1 0 1.566219 -0.006464 -1.476564 10 1 0 1.101313 1.280615 1.247100 11 1 0 1.280519 2.120388 -0.344613 12 1 0 -1.090248 1.280632 1.252340 13 1 0 -1.280177 -2.119986 -0.346241 14 1 0 -1.099853 -1.283366 1.246908 15 1 0 1.091487 -1.277959 1.252535 16 1 0 1.272327 -2.127925 -0.333612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352970 3.7588958 2.3804240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8374139179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602800654 A.U. after 12 cycles Convg = 0.9014D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053848 0.000053762 -0.000075496 2 6 0.000063629 -0.000029655 0.000053961 3 6 -0.000010145 0.000084651 -0.000028663 4 6 0.000079234 0.000073799 0.000112393 5 6 -0.000055434 -0.000210058 -0.000274986 6 6 -0.000043188 0.000099916 0.000118835 7 1 -0.000000022 -0.000000351 0.000037939 8 1 -0.000028705 -0.000049981 -0.000013313 9 1 0.000006441 0.000031374 0.000041631 10 1 0.000007162 -0.000036695 0.000008878 11 1 -0.000000418 -0.000007079 0.000001113 12 1 -0.000004723 0.000004358 0.000002438 13 1 0.000033528 -0.000002561 -0.000023171 14 1 -0.000050445 0.000032521 -0.000019367 15 1 0.000012058 -0.000050824 0.000016325 16 1 -0.000062821 0.000006822 0.000041484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274986 RMS 0.000068342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064551 RMS 0.000025608 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.20697 0.00318 0.01151 0.01620 0.01728 Eigenvalues --- 0.02117 0.02319 0.02983 0.03468 0.04354 Eigenvalues --- 0.04835 0.05040 0.05524 0.05710 0.06096 Eigenvalues --- 0.06243 0.06332 0.06722 0.07175 0.07791 Eigenvalues --- 0.07898 0.09177 0.09802 0.12217 0.12959 Eigenvalues --- 0.15487 0.17363 0.19677 0.29835 0.36102 Eigenvalues --- 0.38051 0.38220 0.38237 0.38522 0.38751 Eigenvalues --- 0.38758 0.38936 0.38943 0.39057 0.41969 Eigenvalues --- 0.45709 0.475601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R12 1 0.56337 -0.55628 0.22853 -0.22718 -0.22576 R4 D1 D2 D25 D9 1 0.22531 -0.11866 -0.11288 0.11140 -0.10818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06484 -0.22718 -0.00001 -0.20697 2 R2 0.00417 0.00140 0.00010 0.00318 3 R3 0.00347 0.00318 -0.00003 0.01151 4 R4 -0.06489 0.22531 -0.00001 0.01620 5 R5 0.00000 0.00097 0.00003 0.01728 6 R6 0.57915 -0.55628 -0.00002 0.02117 7 R7 -0.00417 -0.00183 0.00000 0.02319 8 R8 -0.00347 -0.00262 0.00002 0.02983 9 R9 -0.06424 0.22853 -0.00006 0.03468 10 R10 -0.00347 -0.00344 0.00002 0.04354 11 R11 -0.00417 -0.00149 -0.00005 0.04835 12 R12 0.06429 -0.22576 -0.00002 0.05040 13 R13 0.00000 0.00065 -0.00001 0.05524 14 R14 0.00347 0.00312 -0.00003 0.05710 15 R15 0.00417 0.00206 -0.00001 0.06096 16 R16 -0.57915 0.56337 -0.00001 0.06243 17 A1 -0.05371 0.04077 0.00002 0.06332 18 A2 -0.02763 0.04157 -0.00001 0.06722 19 A3 -0.01121 -0.01028 0.00003 0.07175 20 A4 0.00030 0.00532 -0.00001 0.07791 21 A5 -0.00989 -0.00083 0.00001 0.07898 22 A6 0.00960 -0.00596 -0.00001 0.09177 23 A7 -0.10770 0.09793 0.00001 0.09802 24 A8 0.05366 -0.03885 0.00000 0.12217 25 A9 0.02777 -0.04117 0.00007 0.12959 26 A10 -0.05471 0.01667 0.00009 0.15487 27 A11 -0.01712 0.02769 -0.00001 0.17363 28 A12 0.01121 0.00664 0.00012 0.19677 29 A13 -0.10858 0.08459 0.00000 0.29835 30 A14 -0.00017 0.03194 0.00002 0.36102 31 A15 -0.03681 0.01651 0.00000 0.38051 32 A16 0.01353 -0.03019 0.00000 0.38220 33 A17 0.03870 -0.04376 0.00000 0.38237 34 A18 0.02394 0.00633 -0.00001 0.38522 35 A19 -0.00029 -0.00131 0.00000 0.38751 36 A20 0.01021 -0.00750 0.00000 0.38758 37 A21 -0.00992 0.00714 -0.00001 0.38936 38 A22 -0.01367 0.03323 0.00000 0.38943 39 A23 -0.03866 0.03262 0.00000 0.39057 40 A24 -0.02396 -0.00302 -0.00005 0.41969 41 A25 0.10773 -0.09107 0.00006 0.45709 42 A26 0.05469 -0.01426 -0.00003 0.47560 43 A27 0.01709 -0.03556 0.000001000.00000 44 A28 0.10854 -0.08461 0.000001000.00000 45 A29 0.00020 -0.03200 0.000001000.00000 46 A30 0.03682 -0.00566 0.000001000.00000 47 D1 0.17268 -0.11866 0.000001000.00000 48 D2 0.17072 -0.11288 0.000001000.00000 49 D3 -0.02108 0.02658 0.000001000.00000 50 D4 -0.02304 0.03236 0.000001000.00000 51 D5 0.05450 -0.03242 0.000001000.00000 52 D6 0.17268 -0.10344 0.000001000.00000 53 D7 -0.02103 0.04541 0.000001000.00000 54 D8 0.05250 -0.03716 0.000001000.00000 55 D9 0.17068 -0.10818 0.000001000.00000 56 D10 -0.02303 0.04067 0.000001000.00000 57 D11 0.00011 -0.01183 0.000001000.00000 58 D12 -0.00391 -0.01998 0.000001000.00000 59 D13 0.01618 -0.00423 0.000001000.00000 60 D14 -0.00712 -0.00831 0.000001000.00000 61 D15 -0.01113 -0.01646 0.000001000.00000 62 D16 0.00896 -0.00071 0.000001000.00000 63 D17 -0.00605 0.00684 0.000001000.00000 64 D18 -0.01007 -0.00132 0.000001000.00000 65 D19 0.01002 0.01444 0.000001000.00000 66 D20 -0.05469 0.04852 0.000001000.00000 67 D21 -0.05267 0.05211 0.000001000.00000 68 D22 0.00572 -0.02986 0.000001000.00000 69 D23 0.00774 -0.02627 0.000001000.00000 70 D24 -0.15857 0.10782 0.000001000.00000 71 D25 -0.15655 0.11140 0.000001000.00000 72 D26 0.00566 -0.03393 0.000001000.00000 73 D27 -0.15858 0.09463 0.000001000.00000 74 D28 0.00772 -0.04048 0.000001000.00000 75 D29 -0.15652 0.08808 0.000001000.00000 76 D30 0.05435 -0.05626 0.000001000.00000 77 D31 0.05239 -0.05048 0.000001000.00000 78 D32 -0.00035 0.00152 0.000001000.00000 79 D33 -0.00413 -0.00985 0.000001000.00000 80 D34 0.01600 0.00125 0.000001000.00000 81 D35 -0.00729 -0.00101 0.000001000.00000 82 D36 -0.01107 -0.01237 0.000001000.00000 83 D37 0.00905 -0.00128 0.000001000.00000 84 D38 -0.00627 0.01937 0.000001000.00000 85 D39 -0.01005 0.00801 0.000001000.00000 86 D40 0.01008 0.01910 0.000001000.00000 87 D41 -0.05483 0.04363 0.000001000.00000 88 D42 -0.05277 0.03708 0.000001000.00000 RFO step: Lambda0=2.318973208D-10 Lambda=-3.74056730D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393998 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00000 0.00000 0.00018 0.00018 2.61064 R2 2.02943 0.00000 0.00000 0.00004 0.00004 2.02946 R3 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03003 R4 2.61086 -0.00006 0.00000 -0.00042 -0.00042 2.61044 R5 2.03409 -0.00001 0.00000 -0.00007 -0.00007 2.03402 R6 4.04380 0.00005 0.00000 -0.00020 -0.00020 4.04360 R7 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R8 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R9 2.61023 0.00003 0.00000 0.00055 0.00055 2.61079 R10 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R11 2.02940 0.00000 0.00000 0.00004 0.00004 2.02944 R12 2.61064 -0.00003 0.00000 -0.00017 -0.00017 2.61047 R13 2.03388 0.00003 0.00000 0.00025 0.00025 2.03413 R14 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04387 0.00004 0.00000 0.00008 0.00008 4.04395 A1 2.08850 -0.00002 0.00000 -0.00069 -0.00069 2.08780 A2 2.07418 0.00001 0.00000 0.00039 0.00039 2.07456 A3 2.00147 0.00001 0.00000 0.00018 0.00018 2.00165 A4 2.12418 0.00004 0.00000 -0.00042 -0.00042 2.12376 A5 2.04983 -0.00003 0.00000 -0.00001 -0.00001 2.04982 A6 2.04964 -0.00001 0.00000 0.00045 0.00045 2.05009 A7 1.80514 -0.00001 0.00000 -0.00068 -0.00069 1.80445 A8 2.08724 0.00000 0.00000 0.00101 0.00101 2.08826 A9 2.07520 -0.00001 0.00000 -0.00077 -0.00077 2.07443 A10 1.76520 -0.00001 0.00000 -0.00151 -0.00150 1.76370 A11 1.59376 0.00003 0.00000 0.00149 0.00150 1.59526 A12 2.00143 0.00000 0.00000 0.00011 0.00011 2.00154 A13 1.80360 0.00000 0.00000 0.00086 0.00086 1.80446 A14 1.59573 0.00001 0.00000 -0.00029 -0.00028 1.59545 A15 1.76304 0.00002 0.00000 0.00143 0.00144 1.76448 A16 2.07369 -0.00001 0.00000 0.00036 0.00036 2.07406 A17 2.08936 -0.00002 0.00000 -0.00151 -0.00151 2.08785 A18 2.00167 0.00001 0.00000 0.00017 0.00017 2.00184 A19 2.12287 0.00005 0.00000 0.00045 0.00045 2.12332 A20 2.05076 -0.00004 0.00000 -0.00077 -0.00077 2.04999 A21 2.05060 -0.00002 0.00000 -0.00035 -0.00035 2.05025 A22 2.07458 -0.00002 0.00000 -0.00040 -0.00040 2.07418 A23 2.08815 -0.00001 0.00000 0.00006 0.00006 2.08821 A24 2.00162 0.00001 0.00000 0.00015 0.00015 2.00177 A25 1.80454 -0.00001 0.00000 -0.00004 -0.00004 1.80450 A26 1.76388 -0.00001 0.00000 0.00050 0.00051 1.76439 A27 1.59511 0.00002 0.00000 -0.00015 -0.00015 1.59497 A28 1.80418 0.00001 0.00000 0.00011 0.00010 1.80428 A29 1.59456 0.00000 0.00000 0.00082 0.00082 1.59538 A30 1.76444 0.00002 0.00000 -0.00054 -0.00053 1.76390 D1 3.07274 0.00000 0.00000 -0.00112 -0.00112 3.07162 D2 0.30441 0.00001 0.00000 -0.00128 -0.00128 0.30313 D3 -0.60024 0.00001 0.00000 -0.00132 -0.00132 -0.60156 D4 2.91460 0.00001 0.00000 -0.00148 -0.00148 2.91313 D5 -1.12598 -0.00003 0.00000 -0.00436 -0.00436 -1.13034 D6 -3.06929 -0.00001 0.00000 -0.00249 -0.00249 -3.07178 D7 0.60424 0.00000 0.00000 -0.00325 -0.00325 0.60100 D8 1.64239 -0.00003 0.00000 -0.00430 -0.00430 1.63810 D9 -0.30092 -0.00001 0.00000 -0.00243 -0.00243 -0.30335 D10 -2.91057 -0.00001 0.00000 -0.00318 -0.00318 -2.91375 D11 -0.00674 0.00004 0.00000 0.00728 0.00728 0.00054 D12 2.08927 0.00003 0.00000 0.00772 0.00772 2.09699 D13 -2.17807 0.00004 0.00000 0.00800 0.00800 -2.17008 D14 2.16379 0.00003 0.00000 0.00749 0.00749 2.17128 D15 -2.02339 0.00002 0.00000 0.00793 0.00793 -2.01546 D16 -0.00755 0.00003 0.00000 0.00821 0.00821 0.00066 D17 -2.10400 0.00004 0.00000 0.00776 0.00776 -2.09624 D18 -0.00799 0.00003 0.00000 0.00820 0.00820 0.00021 D19 2.00785 0.00004 0.00000 0.00848 0.00848 2.01633 D20 1.13480 -0.00006 0.00000 -0.00456 -0.00456 1.13024 D21 -1.63549 0.00000 0.00000 -0.00246 -0.00246 -1.63795 D22 -0.59635 -0.00006 0.00000 -0.00485 -0.00485 -0.60121 D23 2.91654 0.00000 0.00000 -0.00275 -0.00275 2.91379 D24 3.07535 -0.00003 0.00000 -0.00288 -0.00289 3.07247 D25 0.30506 0.00003 0.00000 -0.00078 -0.00079 0.30428 D26 0.60051 0.00006 0.00000 -0.00023 -0.00023 0.60028 D27 -3.07199 0.00003 0.00000 -0.00058 -0.00058 -3.07257 D28 -2.91235 -0.00001 0.00000 -0.00242 -0.00242 -2.91477 D29 -0.30167 -0.00003 0.00000 -0.00277 -0.00277 -0.30444 D30 1.13089 0.00003 0.00000 -0.00139 -0.00139 1.12950 D31 -1.63744 0.00003 0.00000 -0.00155 -0.00155 -1.63899 D32 -0.00377 -0.00001 0.00000 0.00504 0.00504 0.00126 D33 -2.10046 0.00000 0.00000 0.00520 0.00520 -2.09526 D34 2.16704 -0.00001 0.00000 0.00493 0.00493 2.17197 D35 -2.17489 0.00001 0.00000 0.00561 0.00561 -2.16928 D36 2.01161 0.00003 0.00000 0.00577 0.00577 2.01738 D37 -0.00407 0.00002 0.00000 0.00549 0.00549 0.00142 D38 2.09272 0.00000 0.00000 0.00539 0.00539 2.09811 D39 -0.00397 0.00001 0.00000 0.00556 0.00556 0.00159 D40 -2.01965 0.00000 0.00000 0.00528 0.00528 -2.01438 D41 -1.12988 0.00006 0.00000 -0.00114 -0.00114 -1.13102 D42 1.64045 -0.00001 0.00000 -0.00333 -0.00333 1.63712 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011982 0.001800 NO RMS Displacement 0.003940 0.001200 NO Predicted change in Energy=-1.870482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568074 1.823186 -0.783625 2 6 0 -0.700699 1.725989 0.287231 3 6 0 0.460778 0.981704 0.214884 4 6 0 -0.249189 -1.021884 -0.030547 5 6 0 -1.623082 -0.876467 -0.032298 6 6 0 -2.277228 -0.180718 -1.030444 7 1 0 -2.492965 2.357237 -0.670822 8 1 0 -1.095788 1.935528 1.266281 9 1 0 -2.136302 -0.998853 0.905945 10 1 0 -1.889274 -0.222934 -2.031294 11 1 0 -3.339027 -0.032900 -0.966717 12 1 0 -1.164240 1.830605 -1.779047 13 1 0 1.078999 0.875733 1.086609 14 1 0 0.990261 0.936502 -0.718708 15 1 0 0.262974 -1.116559 -0.970081 16 1 0 0.231511 -1.513991 0.794131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381492 0.000000 3 C 2.412748 1.381385 0.000000 4 C 3.225059 2.802793 2.139779 0.000000 5 C 2.802792 2.779508 2.802922 1.381568 0.000000 6 C 2.139965 2.803077 3.224709 2.412529 1.381401 7 H 1.073945 2.128040 3.376561 4.106451 3.408995 8 H 2.106607 1.076356 2.106684 3.338380 3.141920 9 H 3.337879 3.141421 3.338413 2.106832 1.076417 10 H 2.417944 3.253701 3.466874 2.707616 2.119893 11 H 2.571936 3.409817 4.106595 3.376626 2.128194 12 H 1.074245 2.120217 2.708704 3.468611 3.254213 13 H 3.376751 2.128208 1.073933 2.571589 3.409311 14 H 2.708413 2.120035 1.074238 2.417659 3.253855 15 H 3.468372 3.254163 2.417846 1.074243 2.119973 16 H 4.106651 3.409316 2.572273 1.073935 2.128130 6 7 8 9 10 6 C 0.000000 7 H 2.572369 0.000000 8 H 3.339049 2.425347 0.000000 9 H 2.106848 3.725150 3.134183 0.000000 10 H 1.074240 2.978693 4.020271 3.048024 0.000000 11 H 1.073931 2.552671 3.727347 2.426206 1.808652 12 H 2.417554 1.808595 3.047905 4.019941 2.192333 13 H 4.106369 4.247628 2.425933 3.726241 4.442863 14 H 3.467253 3.762133 3.047923 4.020012 3.370296 15 H 2.707779 4.444324 4.020297 3.047926 2.560646 16 H 3.376458 4.955327 3.726102 2.425780 3.761328 11 12 13 14 15 11 H 0.000000 12 H 2.976950 0.000000 13 H 4.955877 3.762432 0.000000 14 H 4.443420 2.562345 1.808518 0.000000 15 H 3.761481 3.373002 2.977432 2.192531 0.000000 16 H 4.247701 4.444738 2.552364 2.978137 1.808697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070420 -1.206072 0.177972 2 6 0 1.389840 0.000698 -0.413802 3 6 0 1.069389 1.206676 0.178778 4 6 0 -1.070390 1.205969 0.178006 5 6 0 -1.389667 -0.000702 -0.414225 6 6 0 -1.069544 -1.206560 0.178815 7 1 0 1.277035 -2.123115 -0.341355 8 1 0 1.567633 0.001000 -1.475373 9 1 0 -1.566549 -0.001010 -1.476010 10 1 0 -1.095511 -1.280178 1.250215 11 1 0 -1.275635 -2.124510 -0.339087 12 1 0 1.096821 -1.281378 1.249249 13 1 0 1.275154 2.124513 -0.339459 14 1 0 1.095250 1.280966 1.250132 15 1 0 -1.097281 1.280468 1.249326 16 1 0 -1.277209 2.123190 -0.340904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352234 3.7588299 2.3803866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8353997423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802338 A.U. after 13 cycles Convg = 0.5516D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031070 0.000049345 0.000050216 2 6 -0.000071780 0.000071244 -0.000072213 3 6 0.000062725 -0.000094576 0.000023697 4 6 -0.000115883 -0.000019800 0.000031157 5 6 0.000097548 -0.000011780 -0.000022109 6 6 -0.000057278 -0.000018561 0.000052604 7 1 -0.000004468 -0.000008161 -0.000019858 8 1 0.000000034 -0.000031238 0.000014830 9 1 0.000003655 0.000002557 -0.000049067 10 1 -0.000011468 0.000008109 -0.000009687 11 1 -0.000001014 0.000011104 -0.000003162 12 1 0.000006458 -0.000013961 0.000004024 13 1 -0.000000342 0.000030672 0.000006346 14 1 -0.000004469 -0.000000973 -0.000013983 15 1 0.000030215 0.000004159 0.000011327 16 1 0.000034996 0.000021859 -0.000004123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115883 RMS 0.000039500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067479 RMS 0.000017351 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.20714 0.00299 0.00799 0.01636 0.01758 Eigenvalues --- 0.02254 0.02358 0.02988 0.03363 0.04264 Eigenvalues --- 0.04847 0.05038 0.05538 0.05830 0.06071 Eigenvalues --- 0.06260 0.06331 0.06738 0.07175 0.07804 Eigenvalues --- 0.07872 0.09110 0.09798 0.11616 0.12213 Eigenvalues --- 0.14671 0.17363 0.18711 0.29836 0.36107 Eigenvalues --- 0.38051 0.38220 0.38236 0.38523 0.38751 Eigenvalues --- 0.38758 0.38934 0.38943 0.39050 0.41995 Eigenvalues --- 0.45772 0.474241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R12 1 0.56608 -0.55316 0.22869 -0.22722 -0.22608 R4 D1 D2 D25 D9 1 0.22498 -0.11668 -0.11380 0.11152 -0.10617 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06481 -0.22722 0.00003 -0.20714 2 R2 0.00417 0.00136 -0.00001 0.00299 3 R3 0.00347 0.00317 -0.00003 0.00799 4 R4 -0.06481 0.22498 0.00001 0.01636 5 R5 0.00000 0.00066 -0.00001 0.01758 6 R6 0.57915 -0.55316 0.00000 0.02254 7 R7 -0.00417 -0.00195 0.00001 0.02358 8 R8 -0.00347 -0.00255 -0.00002 0.02988 9 R9 -0.06431 0.22869 0.00002 0.03363 10 R10 -0.00347 -0.00345 0.00000 0.04264 11 R11 -0.00417 -0.00140 -0.00003 0.04847 12 R12 0.06431 -0.22608 0.00002 0.05038 13 R13 0.00000 0.00091 0.00001 0.05538 14 R14 0.00347 0.00307 0.00005 0.05830 15 R15 0.00417 0.00207 0.00003 0.06071 16 R16 -0.57918 0.56608 -0.00001 0.06260 17 A1 -0.05359 0.04095 0.00001 0.06331 18 A2 -0.02777 0.04086 0.00002 0.06738 19 A3 -0.01124 -0.00955 0.00000 0.07175 20 A4 -0.00004 0.00548 -0.00001 0.07804 21 A5 -0.00974 -0.00051 0.00002 0.07872 22 A6 0.00978 -0.00552 -0.00002 0.09110 23 A7 -0.10766 0.09772 0.00004 0.09798 24 A8 0.05355 -0.03664 0.00001 0.11616 25 A9 0.02775 -0.04232 0.00000 0.12213 26 A10 -0.05467 0.01552 0.00003 0.14671 27 A11 -0.01717 0.02645 -0.00003 0.17363 28 A12 0.01121 0.00690 0.00007 0.18711 29 A13 -0.10860 0.08474 0.00001 0.29836 30 A14 -0.00015 0.03399 -0.00003 0.36107 31 A15 -0.03690 0.01664 0.00000 0.38051 32 A16 0.01366 -0.02890 0.00000 0.38220 33 A17 0.03883 -0.04659 0.00000 0.38236 34 A18 0.02401 0.00660 0.00000 0.38523 35 A19 0.00004 0.00101 0.00000 0.38751 36 A20 0.01000 -0.00921 0.00000 0.38758 37 A21 -0.01004 0.00533 0.00002 0.38934 38 A22 -0.01360 0.03529 0.00000 0.38943 39 A23 -0.03878 0.03200 -0.00003 0.39050 40 A24 -0.02398 -0.00309 0.00004 0.41995 41 A25 0.10767 -0.09115 -0.00006 0.45772 42 A26 0.05469 -0.01438 0.00001 0.47424 43 A27 0.01716 -0.03570 0.000001000.00000 44 A28 0.10863 -0.08442 0.000001000.00000 45 A29 0.00010 -0.03308 0.000001000.00000 46 A30 0.03688 -0.00730 0.000001000.00000 47 D1 0.17270 -0.11668 0.000001000.00000 48 D2 0.17071 -0.11380 0.000001000.00000 49 D3 -0.02102 0.02911 0.000001000.00000 50 D4 -0.02301 0.03199 0.000001000.00000 51 D5 0.05448 -0.03372 0.000001000.00000 52 D6 0.17274 -0.10431 0.000001000.00000 53 D7 -0.02101 0.04205 0.000001000.00000 54 D8 0.05249 -0.03558 0.000001000.00000 55 D9 0.17076 -0.10617 0.000001000.00000 56 D10 -0.02299 0.04019 0.000001000.00000 57 D11 -0.00014 -0.01011 0.000001000.00000 58 D12 -0.00405 -0.01625 0.000001000.00000 59 D13 0.01610 0.00032 0.000001000.00000 60 D14 -0.00716 -0.00493 0.000001000.00000 61 D15 -0.01106 -0.01108 0.000001000.00000 62 D16 0.00908 0.00550 0.000001000.00000 63 D17 -0.00615 0.01004 0.000001000.00000 64 D18 -0.01005 0.00390 0.000001000.00000 65 D19 0.01009 0.02047 0.000001000.00000 66 D20 -0.05474 0.04584 0.000001000.00000 67 D21 -0.05267 0.05344 0.000001000.00000 68 D22 0.00568 -0.03554 0.000001000.00000 69 D23 0.00775 -0.02793 0.000001000.00000 70 D24 -0.15852 0.10392 0.000001000.00000 71 D25 -0.15645 0.11152 0.000001000.00000 72 D26 0.00574 -0.03108 0.000001000.00000 73 D27 -0.15849 0.10014 0.000001000.00000 74 D28 0.00776 -0.04165 0.000001000.00000 75 D29 -0.15648 0.08957 0.000001000.00000 76 D30 0.05447 -0.05423 0.000001000.00000 77 D31 0.05248 -0.05135 0.000001000.00000 78 D32 -0.00005 -0.00182 0.000001000.00000 79 D33 -0.00399 -0.01495 0.000001000.00000 80 D34 0.01614 -0.00335 0.000001000.00000 81 D35 -0.00714 -0.00444 0.000001000.00000 82 D36 -0.01108 -0.01757 0.000001000.00000 83 D37 0.00906 -0.00596 0.000001000.00000 84 D38 -0.00611 0.01526 0.000001000.00000 85 D39 -0.01005 0.00212 0.000001000.00000 86 D40 0.01008 0.01373 0.000001000.00000 87 D41 -0.05467 0.04693 0.000001000.00000 88 D42 -0.05265 0.03637 0.000001000.00000 RFO step: Lambda0=5.522139135D-09 Lambda=-3.97123106D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058993 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00004 0.00000 -0.00013 -0.00013 2.61051 R2 2.02946 0.00000 0.00000 -0.00003 -0.00003 2.02944 R3 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R4 2.61044 0.00007 0.00000 0.00025 0.00025 2.61069 R5 2.03402 0.00001 0.00000 -0.00002 -0.00002 2.03400 R6 4.04360 -0.00001 0.00000 0.00017 0.00017 4.04376 R7 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R8 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 R9 2.61079 -0.00004 0.00000 -0.00032 -0.00032 2.61047 R10 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R11 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61047 0.00001 0.00000 0.00008 0.00008 2.61055 R13 2.03413 -0.00004 0.00000 -0.00006 -0.00006 2.03407 R14 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04395 0.00002 0.00000 -0.00007 -0.00007 4.04388 A1 2.08780 0.00001 0.00000 0.00053 0.00053 2.08833 A2 2.07456 0.00000 0.00000 -0.00034 -0.00034 2.07423 A3 2.00165 0.00000 0.00000 -0.00007 -0.00007 2.00157 A4 2.12376 0.00004 0.00000 -0.00007 -0.00007 2.12370 A5 2.04982 0.00000 0.00000 0.00027 0.00027 2.05008 A6 2.05009 -0.00004 0.00000 -0.00028 -0.00028 2.04982 A7 1.80445 -0.00001 0.00000 0.00001 0.00001 1.80446 A8 2.08826 -0.00001 0.00000 -0.00016 -0.00016 2.08810 A9 2.07443 0.00000 0.00000 -0.00018 -0.00018 2.07425 A10 1.76370 0.00002 0.00000 0.00057 0.00057 1.76426 A11 1.59526 0.00000 0.00000 -0.00015 -0.00015 1.59510 A12 2.00154 0.00001 0.00000 0.00013 0.00013 2.00167 A13 1.80446 0.00000 0.00000 -0.00021 -0.00021 1.80425 A14 1.59545 -0.00002 0.00000 -0.00035 -0.00035 1.59510 A15 1.76448 -0.00002 0.00000 -0.00061 -0.00061 1.76387 A16 2.07406 0.00001 0.00000 0.00048 0.00048 2.07454 A17 2.08785 0.00002 0.00000 0.00035 0.00035 2.08820 A18 2.00184 -0.00002 0.00000 -0.00025 -0.00025 2.00159 A19 2.12332 0.00005 0.00000 0.00078 0.00078 2.12410 A20 2.04999 -0.00001 0.00000 -0.00020 -0.00020 2.04979 A21 2.05025 -0.00005 0.00000 -0.00065 -0.00065 2.04961 A22 2.07418 0.00000 0.00000 0.00035 0.00035 2.07453 A23 2.08821 0.00002 0.00000 -0.00010 -0.00010 2.08811 A24 2.00177 -0.00001 0.00000 -0.00012 -0.00012 2.00165 A25 1.80450 -0.00001 0.00000 0.00000 0.00000 1.80450 A26 1.76439 0.00000 0.00000 -0.00036 -0.00036 1.76403 A27 1.59497 -0.00001 0.00000 0.00007 0.00007 1.59503 A28 1.80428 -0.00001 0.00000 -0.00011 -0.00011 1.80417 A29 1.59538 0.00000 0.00000 -0.00016 -0.00016 1.59522 A30 1.76390 0.00000 0.00000 0.00003 0.00003 1.76393 D1 3.07162 -0.00002 0.00000 0.00034 0.00034 3.07196 D2 0.30313 0.00000 0.00000 0.00063 0.00063 0.30376 D3 -0.60156 0.00000 0.00000 0.00056 0.00056 -0.60100 D4 2.91313 0.00001 0.00000 0.00085 0.00085 2.91398 D5 -1.13034 0.00000 0.00000 0.00004 0.00004 -1.13030 D6 -3.07178 -0.00001 0.00000 -0.00059 -0.00059 -3.07238 D7 0.60100 0.00000 0.00000 -0.00020 -0.00020 0.60080 D8 1.63810 0.00000 0.00000 -0.00014 -0.00014 1.63796 D9 -0.30335 -0.00002 0.00000 -0.00077 -0.00077 -0.30412 D10 -2.91375 -0.00001 0.00000 -0.00038 -0.00038 -2.91413 D11 0.00054 0.00000 0.00000 -0.00014 -0.00014 0.00040 D12 2.09699 0.00001 0.00000 0.00022 0.00022 2.09721 D13 -2.17008 -0.00001 0.00000 -0.00019 -0.00019 -2.17026 D14 2.17128 0.00000 0.00000 -0.00008 -0.00008 2.17120 D15 -2.01546 0.00000 0.00000 0.00029 0.00029 -2.01517 D16 0.00066 -0.00002 0.00000 -0.00012 -0.00012 0.00054 D17 -2.09624 0.00001 0.00000 0.00009 0.00009 -2.09615 D18 0.00021 0.00001 0.00000 0.00045 0.00045 0.00066 D19 2.01633 -0.00001 0.00000 0.00005 0.00005 2.01638 D20 1.13024 -0.00002 0.00000 -0.00006 -0.00006 1.13018 D21 -1.63795 -0.00001 0.00000 0.00028 0.00028 -1.63767 D22 -0.60121 0.00000 0.00000 0.00032 0.00032 -0.60088 D23 2.91379 0.00001 0.00000 0.00066 0.00066 2.91445 D24 3.07247 -0.00003 0.00000 -0.00080 -0.00080 3.07167 D25 0.30428 -0.00002 0.00000 -0.00046 -0.00046 0.30382 D26 0.60028 0.00000 0.00000 0.00045 0.00045 0.60073 D27 -3.07257 0.00001 0.00000 0.00068 0.00068 -3.07189 D28 -2.91477 0.00000 0.00000 0.00020 0.00020 -2.91457 D29 -0.30444 0.00001 0.00000 0.00043 0.00043 -0.30401 D30 1.12950 -0.00001 0.00000 0.00053 0.00053 1.13003 D31 -1.63899 0.00000 0.00000 0.00082 0.00082 -1.63817 D32 0.00126 -0.00001 0.00000 -0.00115 -0.00115 0.00011 D33 -2.09526 -0.00001 0.00000 -0.00145 -0.00145 -2.09671 D34 2.17197 0.00000 0.00000 -0.00130 -0.00130 2.17067 D35 -2.16928 -0.00002 0.00000 -0.00159 -0.00159 -2.17087 D36 2.01738 -0.00001 0.00000 -0.00189 -0.00189 2.01550 D37 0.00142 0.00000 0.00000 -0.00173 -0.00173 -0.00031 D38 2.09811 -0.00001 0.00000 -0.00149 -0.00149 2.09662 D39 0.00159 -0.00001 0.00000 -0.00179 -0.00179 -0.00020 D40 -2.01438 0.00000 0.00000 -0.00163 -0.00163 -2.01600 D41 -1.13102 0.00001 0.00000 0.00059 0.00059 -1.13043 D42 1.63712 0.00001 0.00000 0.00034 0.00034 1.63746 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002752 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-1.958347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567880 1.823095 -0.783791 2 6 0 -0.700895 1.725873 0.287287 3 6 0 0.460742 0.981567 0.215173 4 6 0 -0.249094 -1.022100 -0.030765 5 6 0 -1.622798 -0.876500 -0.032681 6 6 0 -2.277665 -0.180588 -1.030297 7 1 0 -2.492815 2.357230 -0.671886 8 1 0 -1.096124 1.934997 1.266359 9 1 0 -2.135936 -0.998765 0.905584 10 1 0 -1.890730 -0.222493 -2.031562 11 1 0 -3.339379 -0.032590 -0.965569 12 1 0 -1.163419 1.830056 -1.778967 13 1 0 1.078902 0.876075 1.087004 14 1 0 0.990259 0.936450 -0.718423 15 1 0 0.263675 -1.116353 -0.970015 16 1 0 0.231811 -1.513778 0.794046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381421 0.000000 3 C 2.412759 1.381518 0.000000 4 C 3.225116 2.802970 2.139868 0.000000 5 C 2.802676 2.779322 2.802674 1.381400 0.000000 6 C 2.139930 2.803003 3.225007 2.412945 1.381442 7 H 1.073931 2.128286 3.376806 4.106725 3.409181 8 H 2.106702 1.076346 2.106621 3.338325 3.141561 9 H 3.337599 3.140906 3.337831 2.106529 1.076383 10 H 2.417766 3.254059 3.467996 2.708787 2.120150 11 H 2.571929 3.409317 4.106530 3.376811 2.128172 12 H 1.074249 2.119950 2.708215 3.467996 3.253611 13 H 3.376710 2.128234 1.073936 2.572168 3.409457 14 H 2.708225 2.120057 1.074256 2.417600 3.253474 15 H 3.468374 3.254144 2.417596 1.074247 2.120119 16 H 4.106480 3.409118 2.571818 1.073932 2.128187 6 7 8 9 10 6 C 0.000000 7 H 2.572016 0.000000 8 H 3.338618 2.426071 0.000000 9 H 2.106451 3.725382 3.133421 0.000000 10 H 1.074247 2.977616 4.020255 3.047876 0.000000 11 H 1.073932 2.552286 3.726272 2.425486 1.808588 12 H 2.417589 1.808545 3.047877 4.019307 2.192200 13 H 4.106828 4.247902 2.425741 3.726006 4.444212 14 H 3.467616 3.761992 3.047860 4.019397 3.371583 15 H 2.708818 4.444422 4.020094 3.047922 2.562680 16 H 3.376847 4.955527 3.725660 2.425677 3.762534 11 12 13 14 15 11 H 0.000000 12 H 2.977561 0.000000 13 H 4.955798 3.761897 0.000000 14 H 4.443634 2.561564 1.808610 0.000000 15 H 3.762521 3.372288 2.977531 2.192081 0.000000 16 H 4.247772 4.443905 2.552407 2.977654 1.808555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069926 1.206381 0.178260 2 6 0 -1.389752 -0.000023 -0.413878 3 6 0 -1.069823 -1.206378 0.178528 4 6 0 1.070045 -1.206481 0.178153 5 6 0 1.389570 0.000039 -0.413860 6 6 0 1.070004 1.206465 0.178419 7 1 0 -1.276154 2.123954 -0.340256 8 1 0 -1.567172 -0.000275 -1.475501 9 1 0 1.566249 0.000252 -1.475644 10 1 0 1.096156 1.281197 1.249745 11 1 0 1.276132 2.123913 -0.340358 12 1 0 -1.096044 1.280897 1.249603 13 1 0 -1.276437 -2.123948 -0.339849 14 1 0 -1.095745 -1.280667 1.249899 15 1 0 1.096336 -1.281483 1.249456 16 1 0 1.275970 -2.123859 -0.340830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347206 3.7592242 2.3803004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8353421009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802426 A.U. after 13 cycles Convg = 0.4468D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015248 0.000009574 -0.000029749 2 6 0.000066007 -0.000013812 0.000006848 3 6 -0.000044935 0.000051892 -0.000019883 4 6 0.000057174 0.000043662 -0.000013520 5 6 -0.000086621 -0.000021381 0.000018521 6 6 0.000035036 -0.000004912 0.000005978 7 1 0.000003701 0.000002851 0.000020938 8 1 -0.000018480 0.000009232 0.000008763 9 1 0.000006055 -0.000021435 -0.000002294 10 1 0.000002367 -0.000012004 0.000000786 11 1 0.000000742 -0.000006309 0.000004329 12 1 -0.000004978 -0.000000436 -0.000004313 13 1 -0.000006861 -0.000013991 0.000000868 14 1 0.000006737 0.000003215 0.000008907 15 1 -0.000013875 -0.000013121 -0.000007105 16 1 -0.000017316 -0.000013026 0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086621 RMS 0.000024513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050069 RMS 0.000012713 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.20728 0.00029 0.00706 0.01666 0.01740 Eigenvalues --- 0.02251 0.02339 0.02989 0.03315 0.04230 Eigenvalues --- 0.04854 0.05079 0.05552 0.05927 0.06070 Eigenvalues --- 0.06264 0.06352 0.06752 0.07191 0.07791 Eigenvalues --- 0.07882 0.08834 0.09802 0.10817 0.12213 Eigenvalues --- 0.14353 0.17376 0.18904 0.29836 0.36103 Eigenvalues --- 0.38051 0.38221 0.38236 0.38524 0.38751 Eigenvalues --- 0.38758 0.38932 0.38944 0.39053 0.42009 Eigenvalues --- 0.45834 0.473731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R12 1 0.56891 -0.55001 0.22835 -0.22780 -0.22609 R4 D1 D2 D25 D9 1 0.22512 -0.11502 -0.11307 0.11175 -0.10730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06480 -0.22780 0.00001 -0.20728 2 R2 0.00417 0.00136 -0.00001 0.00029 3 R3 0.00347 0.00310 0.00000 0.00706 4 R4 -0.06480 0.22512 0.00000 0.01666 5 R5 0.00000 0.00033 0.00000 0.01740 6 R6 0.57916 -0.55001 -0.00001 0.02251 7 R7 -0.00417 -0.00195 0.00001 0.02339 8 R8 -0.00347 -0.00255 0.00000 0.02989 9 R9 -0.06433 0.22835 0.00002 0.03315 10 R10 -0.00347 -0.00340 0.00001 0.04230 11 R11 -0.00417 -0.00142 0.00001 0.04854 12 R12 0.06432 -0.22609 -0.00001 0.05079 13 R13 0.00000 0.00091 -0.00001 0.05552 14 R14 0.00347 0.00308 -0.00004 0.05927 15 R15 0.00417 0.00203 0.00001 0.06070 16 R16 -0.57918 0.56891 0.00001 0.06264 17 A1 -0.05357 0.04053 -0.00002 0.06352 18 A2 -0.02776 0.04082 0.00000 0.06752 19 A3 -0.01122 -0.00894 0.00001 0.07191 20 A4 -0.00002 0.00705 0.00000 0.07791 21 A5 -0.00975 -0.00076 0.00001 0.07882 22 A6 0.00977 -0.00647 -0.00002 0.08834 23 A7 -0.10765 0.09638 -0.00002 0.09802 24 A8 0.05359 -0.03733 0.00004 0.10817 25 A9 0.02777 -0.04206 0.00000 0.12213 26 A10 -0.05468 0.01662 -0.00003 0.14353 27 A11 -0.01720 0.02633 0.00001 0.17376 28 A12 0.01124 0.00753 -0.00006 0.18904 29 A13 -0.10862 0.08551 0.00000 0.29836 30 A14 -0.00007 0.03249 -0.00002 0.36103 31 A15 -0.03690 0.01685 0.00000 0.38051 32 A16 0.01359 -0.02892 0.00000 0.38221 33 A17 0.03876 -0.04596 0.00000 0.38236 34 A18 0.02396 0.00632 0.00000 0.38524 35 A19 0.00001 0.00280 0.00000 0.38751 36 A20 0.01000 -0.01007 0.00000 0.38758 37 A21 -0.01002 0.00382 0.00000 0.38932 38 A22 -0.01358 0.03563 0.00000 0.38944 39 A23 -0.03877 0.03280 0.00002 0.39053 40 A24 -0.02396 -0.00358 -0.00002 0.42009 41 A25 0.10767 -0.09266 0.00004 0.45834 42 A26 0.05466 -0.01375 -0.00004 0.47373 43 A27 0.01718 -0.03499 0.000001000.00000 44 A28 0.10863 -0.08334 0.000001000.00000 45 A29 0.00006 -0.03574 0.000001000.00000 46 A30 0.03690 -0.00730 0.000001000.00000 47 D1 0.17272 -0.11502 0.000001000.00000 48 D2 0.17073 -0.11307 0.000001000.00000 49 D3 -0.02102 0.03134 0.000001000.00000 50 D4 -0.02301 0.03329 0.000001000.00000 51 D5 0.05448 -0.03584 0.000001000.00000 52 D6 0.17272 -0.10651 0.000001000.00000 53 D7 -0.02100 0.03905 0.000001000.00000 54 D8 0.05249 -0.03663 0.000001000.00000 55 D9 0.17074 -0.10730 0.000001000.00000 56 D10 -0.02298 0.03826 0.000001000.00000 57 D11 -0.00009 -0.00916 0.000001000.00000 58 D12 -0.00400 -0.01568 0.000001000.00000 59 D13 0.01612 0.00024 0.000001000.00000 60 D14 -0.00715 -0.00475 0.000001000.00000 61 D15 -0.01107 -0.01126 0.000001000.00000 62 D16 0.00906 0.00466 0.000001000.00000 63 D17 -0.00613 0.01100 0.000001000.00000 64 D18 -0.01005 0.00448 0.000001000.00000 65 D19 0.01008 0.02041 0.000001000.00000 66 D20 -0.05469 0.04284 0.000001000.00000 67 D21 -0.05263 0.05253 0.000001000.00000 68 D22 0.00573 -0.03727 0.000001000.00000 69 D23 0.00779 -0.02758 0.000001000.00000 70 D24 -0.15853 0.10205 0.000001000.00000 71 D25 -0.15647 0.11175 0.000001000.00000 72 D26 0.00576 -0.03057 0.000001000.00000 73 D27 -0.15849 0.10194 0.000001000.00000 74 D28 0.00778 -0.04309 0.000001000.00000 75 D29 -0.15647 0.08941 0.000001000.00000 76 D30 0.05445 -0.05203 0.000001000.00000 77 D31 0.05246 -0.05008 0.000001000.00000 78 D32 -0.00006 -0.00334 0.000001000.00000 79 D33 -0.00399 -0.01626 0.000001000.00000 80 D34 0.01614 -0.00355 0.000001000.00000 81 D35 -0.00713 -0.00517 0.000001000.00000 82 D36 -0.01107 -0.01809 0.000001000.00000 83 D37 0.00906 -0.00537 0.000001000.00000 84 D38 -0.00611 0.01364 0.000001000.00000 85 D39 -0.01005 0.00073 0.000001000.00000 86 D40 0.01009 0.01344 0.000001000.00000 87 D41 -0.05465 0.04988 0.000001000.00000 88 D42 -0.05263 0.03736 0.000001000.00000 RFO step: Lambda0=2.137058447D-10 Lambda=-3.23044236D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332159 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00000 0.00000 0.00015 0.00015 2.61066 R2 2.02944 0.00000 0.00000 -0.00002 -0.00002 2.02942 R3 2.03004 0.00000 0.00000 0.00006 0.00006 2.03010 R4 2.61069 -0.00005 0.00000 -0.00042 -0.00042 2.61027 R5 2.03400 0.00002 0.00000 0.00006 0.00006 2.03406 R6 4.04376 0.00002 0.00000 0.00016 0.00016 4.04392 R7 2.02945 0.00000 0.00000 -0.00003 -0.00003 2.02941 R8 2.03005 0.00000 0.00000 -0.00006 -0.00006 2.02999 R9 2.61047 0.00002 0.00000 0.00035 0.00035 2.61082 R10 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R11 2.02944 0.00000 0.00000 0.00004 0.00004 2.02947 R12 2.61055 -0.00003 0.00000 0.00006 0.00006 2.61060 R13 2.03407 0.00000 0.00000 0.00007 0.00007 2.03414 R14 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.02999 R15 2.02944 0.00000 0.00000 0.00006 0.00006 2.02950 R16 4.04388 0.00003 0.00000 0.00024 0.00024 4.04412 A1 2.08833 -0.00001 0.00000 0.00038 0.00038 2.08872 A2 2.07423 0.00000 0.00000 -0.00070 -0.00070 2.07353 A3 2.00157 0.00000 0.00000 0.00027 0.00027 2.00184 A4 2.12370 -0.00002 0.00000 -0.00123 -0.00123 2.12247 A5 2.05008 -0.00001 0.00000 -0.00019 -0.00019 2.04990 A6 2.04982 0.00003 0.00000 0.00136 0.00136 2.05118 A7 1.80446 0.00001 0.00000 0.00060 0.00060 1.80506 A8 2.08810 0.00000 0.00000 0.00081 0.00081 2.08891 A9 2.07425 0.00000 0.00000 -0.00021 -0.00021 2.07404 A10 1.76426 -0.00001 0.00000 -0.00068 -0.00068 1.76359 A11 1.59510 0.00000 0.00000 -0.00070 -0.00070 1.59440 A12 2.00167 0.00000 0.00000 -0.00027 -0.00028 2.00139 A13 1.80425 0.00001 0.00000 0.00005 0.00004 1.80429 A14 1.59510 0.00000 0.00000 0.00132 0.00132 1.59642 A15 1.76387 0.00001 0.00000 0.00021 0.00021 1.76408 A16 2.07454 0.00000 0.00000 0.00005 0.00005 2.07458 A17 2.08820 -0.00002 0.00000 -0.00111 -0.00111 2.08709 A18 2.00159 0.00001 0.00000 0.00034 0.00034 2.00194 A19 2.12410 -0.00004 0.00000 -0.00025 -0.00025 2.12385 A20 2.04979 0.00001 0.00000 -0.00063 -0.00063 2.04916 A21 2.04961 0.00003 0.00000 0.00052 0.00052 2.05012 A22 2.07453 0.00000 0.00000 0.00086 0.00086 2.07539 A23 2.08811 -0.00001 0.00000 -0.00143 -0.00143 2.08668 A24 2.00165 0.00000 0.00000 0.00003 0.00003 2.00168 A25 1.80450 0.00000 0.00000 -0.00021 -0.00021 1.80429 A26 1.76403 0.00000 0.00000 -0.00030 -0.00030 1.76373 A27 1.59503 0.00000 0.00000 0.00061 0.00061 1.59564 A28 1.80417 0.00002 0.00000 0.00079 0.00079 1.80496 A29 1.59522 -0.00001 0.00000 -0.00054 -0.00053 1.59469 A30 1.76393 0.00001 0.00000 0.00088 0.00089 1.76482 D1 3.07196 0.00000 0.00000 0.00289 0.00289 3.07485 D2 0.30376 0.00000 0.00000 0.00277 0.00276 0.30652 D3 -0.60100 0.00000 0.00000 0.00286 0.00286 -0.59814 D4 2.91398 0.00000 0.00000 0.00274 0.00274 2.91672 D5 -1.13030 0.00000 0.00000 0.00163 0.00163 -1.12867 D6 -3.07238 0.00001 0.00000 0.00166 0.00167 -3.07071 D7 0.60080 0.00001 0.00000 0.00109 0.00109 0.60189 D8 1.63796 0.00000 0.00000 0.00144 0.00144 1.63940 D9 -0.30412 0.00000 0.00000 0.00147 0.00147 -0.30265 D10 -2.91413 0.00000 0.00000 0.00089 0.00089 -2.91323 D11 0.00040 -0.00001 0.00000 -0.00421 -0.00421 -0.00381 D12 2.09721 -0.00001 0.00000 -0.00378 -0.00378 2.09344 D13 -2.17026 0.00000 0.00000 -0.00310 -0.00310 -2.17336 D14 2.17120 -0.00001 0.00000 -0.00337 -0.00337 2.16783 D15 -2.01517 0.00000 0.00000 -0.00293 -0.00293 -2.01810 D16 0.00054 0.00001 0.00000 -0.00225 -0.00225 -0.00171 D17 -2.09615 -0.00001 0.00000 -0.00389 -0.00389 -2.10004 D18 0.00066 -0.00001 0.00000 -0.00345 -0.00345 -0.00279 D19 2.01638 0.00000 0.00000 -0.00278 -0.00278 2.01360 D20 1.13018 0.00000 0.00000 0.00117 0.00117 1.13135 D21 -1.63767 0.00000 0.00000 0.00216 0.00216 -1.63551 D22 -0.60088 -0.00001 0.00000 -0.00044 -0.00044 -0.60132 D23 2.91445 -0.00002 0.00000 0.00055 0.00055 2.91500 D24 3.07167 0.00001 0.00000 0.00094 0.00094 3.07261 D25 0.30382 0.00001 0.00000 0.00193 0.00193 0.30575 D26 0.60073 0.00002 0.00000 0.00384 0.00384 0.60456 D27 -3.07189 0.00000 0.00000 0.00274 0.00274 -3.06916 D28 -2.91457 0.00001 0.00000 0.00261 0.00261 -2.91196 D29 -0.30401 0.00000 0.00000 0.00151 0.00151 -0.30249 D30 1.13003 0.00000 0.00000 0.00323 0.00323 1.13326 D31 -1.63817 0.00000 0.00000 0.00311 0.00310 -1.63507 D32 0.00011 0.00000 0.00000 -0.00603 -0.00603 -0.00592 D33 -2.09671 0.00000 0.00000 -0.00691 -0.00691 -2.10362 D34 2.17067 0.00000 0.00000 -0.00692 -0.00692 2.16375 D35 -2.17087 0.00001 0.00000 -0.00625 -0.00625 -2.17711 D36 2.01550 0.00001 0.00000 -0.00712 -0.00712 2.00838 D37 -0.00031 0.00001 0.00000 -0.00713 -0.00713 -0.00744 D38 2.09662 0.00001 0.00000 -0.00662 -0.00662 2.09000 D39 -0.00020 0.00001 0.00000 -0.00749 -0.00749 -0.00769 D40 -2.01600 0.00000 0.00000 -0.00751 -0.00751 -2.02351 D41 -1.13043 0.00001 0.00000 0.00371 0.00371 -1.12671 D42 1.63746 0.00001 0.00000 0.00249 0.00249 1.63995 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011623 0.001800 NO RMS Displacement 0.003321 0.001200 NO Predicted change in Energy=-1.575393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565957 1.822708 -0.785697 2 6 0 -0.701647 1.726440 0.287729 3 6 0 0.459931 0.982280 0.217432 4 6 0 -0.248243 -1.021487 -0.033156 5 6 0 -1.622288 -0.877319 -0.032739 6 6 0 -2.279122 -0.180377 -1.028382 7 1 0 -2.490268 2.358696 -0.677647 8 1 0 -1.099654 1.936093 1.265599 9 1 0 -2.133191 -1.000875 0.906617 10 1 0 -1.896209 -0.222632 -2.031152 11 1 0 -3.340556 -0.032052 -0.959418 12 1 0 -1.158414 1.826547 -1.779666 13 1 0 1.076461 0.874989 1.090177 14 1 0 0.991306 0.938185 -0.715122 15 1 0 0.263196 -1.114060 -0.973305 16 1 0 0.233309 -1.514960 0.790229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381500 0.000000 3 C 2.411806 1.381297 0.000000 4 C 3.223683 2.803506 2.139950 0.000000 5 C 2.803617 2.780260 2.802915 1.381587 0.000000 6 C 2.140058 2.802949 3.225870 2.412966 1.381472 7 H 1.073923 2.128582 3.376294 4.107028 3.411904 8 H 2.106682 1.076379 2.107301 3.340500 3.142310 9 H 3.340404 3.141749 3.336490 2.106329 1.076419 10 H 2.417362 3.256236 3.472656 2.710341 2.120685 11 H 2.572842 3.407567 4.105795 3.376291 2.127359 12 H 1.074281 2.119618 2.705592 3.462659 3.252357 13 H 3.376306 2.128511 1.073919 2.571641 3.408045 14 H 2.706835 2.119705 1.074226 2.416997 3.254624 15 H 3.464910 3.254163 2.418926 1.074253 2.120320 16 H 4.106206 3.410766 2.572093 1.073951 2.127699 6 7 8 9 10 6 C 0.000000 7 H 2.571864 0.000000 8 H 3.336605 2.426645 0.000000 9 H 2.106830 3.731503 3.134142 0.000000 10 H 1.074223 2.974581 4.020343 3.048329 0.000000 11 H 1.073964 2.553049 3.721012 2.424548 1.808611 12 H 2.418296 1.808719 3.047801 4.020027 2.192423 13 H 4.106339 4.248310 2.427383 3.722153 4.447947 14 H 3.470592 3.760401 3.048146 4.019014 3.378930 15 H 2.708907 4.441735 4.021627 3.047882 2.564511 16 H 3.376502 4.957594 3.729951 2.424490 3.763662 11 12 13 14 15 11 H 0.000000 12 H 2.981432 0.000000 13 H 4.953140 3.759804 0.000000 14 H 4.445904 2.558073 1.808411 0.000000 15 H 3.762706 3.364278 2.979207 2.192832 0.000000 16 H 4.246504 4.439248 2.552005 2.976334 1.808775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068182 -1.206927 0.180822 2 6 0 1.389981 -0.002572 -0.414593 3 6 0 1.072071 1.204872 0.176164 4 6 0 -1.067873 1.207489 0.180683 5 6 0 -1.390274 0.002613 -0.413551 6 6 0 -1.071870 -1.205470 0.176042 7 1 0 1.274618 -2.126499 -0.334038 8 1 0 1.566841 -0.005565 -1.476338 9 1 0 -1.567281 0.005451 -1.475312 10 1 0 -1.099977 -1.284067 1.247018 11 1 0 -1.278394 -2.120743 -0.346473 12 1 0 1.092428 -1.277319 1.252519 13 1 0 1.277858 2.121799 -0.343643 14 1 0 1.099783 1.280738 1.247349 15 1 0 -1.093044 1.280429 1.252162 16 1 0 -1.274134 2.125747 -0.336646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358317 3.7578395 2.3802295 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8303477917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602800625 A.U. after 13 cycles Convg = 0.4760D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010269 0.000032795 0.000062826 2 6 -0.000227150 0.000010543 -0.000144043 3 6 0.000189923 -0.000229130 0.000032997 4 6 -0.000208941 -0.000147489 0.000110647 5 6 0.000295602 0.000170379 -0.000004590 6 6 -0.000186241 -0.000010768 0.000060928 7 1 -0.000022121 -0.000041763 0.000020582 8 1 0.000086680 -0.000006316 0.000004961 9 1 -0.000040585 0.000007557 -0.000062241 10 1 0.000060935 -0.000005548 0.000028113 11 1 -0.000009838 0.000030153 -0.000103196 12 1 -0.000050773 0.000035048 -0.000005397 13 1 -0.000019165 0.000072485 0.000032465 14 1 0.000012576 0.000005086 -0.000011574 15 1 0.000014468 0.000045715 0.000007590 16 1 0.000094361 0.000031253 -0.000030068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295602 RMS 0.000097448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182621 RMS 0.000048280 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.20694 0.00251 0.00833 0.01519 0.01730 Eigenvalues --- 0.02134 0.02355 0.02985 0.03171 0.04274 Eigenvalues --- 0.04883 0.05085 0.05556 0.06023 0.06100 Eigenvalues --- 0.06304 0.06362 0.06757 0.07195 0.07783 Eigenvalues --- 0.07897 0.08739 0.09802 0.10669 0.12210 Eigenvalues --- 0.14354 0.17390 0.19046 0.29836 0.36102 Eigenvalues --- 0.38051 0.38221 0.38236 0.38525 0.38751 Eigenvalues --- 0.38759 0.38932 0.38944 0.39066 0.42034 Eigenvalues --- 0.45922 0.473831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R12 1 0.57024 -0.54847 0.22873 -0.22771 -0.22586 R4 D25 D1 D2 D9 1 0.22457 0.11462 -0.11405 -0.11088 -0.10896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06473 -0.22771 0.00002 -0.20694 2 R2 0.00417 0.00138 0.00006 0.00251 3 R3 0.00347 0.00310 -0.00007 0.00833 4 R4 -0.06480 0.22457 -0.00002 0.01519 5 R5 0.00000 0.00016 0.00001 0.01730 6 R6 0.57917 -0.54847 -0.00001 0.02134 7 R7 -0.00417 -0.00196 -0.00003 0.02355 8 R8 -0.00347 -0.00255 0.00001 0.02985 9 R9 -0.06432 0.22873 -0.00004 0.03171 10 R10 -0.00347 -0.00332 -0.00002 0.04274 11 R11 -0.00417 -0.00139 -0.00006 0.04883 12 R12 0.06440 -0.22586 0.00002 0.05085 13 R13 0.00000 0.00097 0.00001 0.05556 14 R14 0.00347 0.00308 -0.00009 0.06023 15 R15 0.00417 0.00203 0.00008 0.06100 16 R16 -0.57915 0.57024 -0.00005 0.06304 17 A1 -0.05359 0.03955 -0.00012 0.06362 18 A2 -0.02773 0.04114 0.00001 0.06757 19 A3 -0.01125 -0.00847 -0.00003 0.07195 20 A4 0.00029 0.00758 -0.00002 0.07783 21 A5 -0.00993 -0.00180 -0.00002 0.07897 22 A6 0.00964 -0.00636 0.00004 0.08739 23 A7 -0.10762 0.09577 0.00012 0.09802 24 A8 0.05344 -0.03743 -0.00010 0.10669 25 A9 0.02783 -0.04171 0.00002 0.12210 26 A10 -0.05453 0.01689 0.00011 0.14354 27 A11 -0.01728 0.02634 -0.00005 0.17390 28 A12 0.01117 0.00756 0.00026 0.19046 29 A13 -0.10868 0.08673 0.00002 0.29836 30 A14 0.00001 0.03225 0.00001 0.36102 31 A15 -0.03703 0.01811 0.00000 0.38051 32 A16 0.01360 -0.02957 0.00001 0.38221 33 A17 0.03892 -0.04652 -0.00001 0.38236 34 A18 0.02403 0.00617 -0.00003 0.38525 35 A19 -0.00028 0.00230 0.00000 0.38751 36 A20 0.01012 -0.01070 -0.00001 0.38759 37 A21 -0.00984 0.00407 0.00002 0.38932 38 A22 -0.01369 0.03565 -0.00001 0.38944 39 A23 -0.03882 0.03298 -0.00008 0.39066 40 A24 -0.02399 -0.00387 0.00008 0.42034 41 A25 0.10759 -0.09350 -0.00013 0.45922 42 A26 0.05464 -0.01293 0.00012 0.47383 43 A27 0.01728 -0.03441 0.000001000.00000 44 A28 0.10865 -0.08177 0.000001000.00000 45 A29 0.00003 -0.03784 0.000001000.00000 46 A30 0.03696 -0.00652 0.000001000.00000 47 D1 0.17275 -0.11405 0.000001000.00000 48 D2 0.17076 -0.11088 0.000001000.00000 49 D3 -0.02096 0.03199 0.000001000.00000 50 D4 -0.02295 0.03516 0.000001000.00000 51 D5 0.05455 -0.03608 0.000001000.00000 52 D6 0.17280 -0.10672 0.000001000.00000 53 D7 -0.02095 0.03852 0.000001000.00000 54 D8 0.05254 -0.03832 0.000001000.00000 55 D9 0.17080 -0.10896 0.000001000.00000 56 D10 -0.02295 0.03628 0.000001000.00000 57 D11 0.00017 -0.01047 0.000001000.00000 58 D12 -0.00390 -0.01736 0.000001000.00000 59 D13 0.01625 -0.00143 0.000001000.00000 60 D14 -0.00701 -0.00629 0.000001000.00000 61 D15 -0.01109 -0.01318 0.000001000.00000 62 D16 0.00906 0.00275 0.000001000.00000 63 D17 -0.00598 0.00947 0.000001000.00000 64 D18 -0.01005 0.00258 0.000001000.00000 65 D19 0.01010 0.01851 0.000001000.00000 66 D20 -0.05461 0.04114 0.000001000.00000 67 D21 -0.05260 0.05338 0.000001000.00000 68 D22 0.00580 -0.03922 0.000001000.00000 69 D23 0.00781 -0.02698 0.000001000.00000 70 D24 -0.15840 0.10238 0.000001000.00000 71 D25 -0.15639 0.11462 0.000001000.00000 72 D26 0.00573 -0.02965 0.000001000.00000 73 D27 -0.15848 0.10220 0.000001000.00000 74 D28 0.00779 -0.04491 0.000001000.00000 75 D29 -0.15641 0.08693 0.000001000.00000 76 D30 0.05450 -0.05099 0.000001000.00000 77 D31 0.05251 -0.04782 0.000001000.00000 78 D32 -0.00025 -0.00418 0.000001000.00000 79 D33 -0.00409 -0.01674 0.000001000.00000 80 D34 0.01608 -0.00331 0.000001000.00000 81 D35 -0.00720 -0.00498 0.000001000.00000 82 D36 -0.01104 -0.01754 0.000001000.00000 83 D37 0.00913 -0.00411 0.000001000.00000 84 D38 -0.00621 0.01313 0.000001000.00000 85 D39 -0.01004 0.00057 0.000001000.00000 86 D40 0.01013 0.01400 0.000001000.00000 87 D41 -0.05476 0.05245 0.000001000.00000 88 D42 -0.05269 0.03719 0.000001000.00000 RFO step: Lambda0=1.257147608D-09 Lambda=-3.78132231D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340002 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 -0.00003 0.00000 -0.00010 -0.00010 2.61056 R2 2.02942 0.00000 0.00000 0.00003 0.00003 2.02945 R3 2.03010 -0.00001 0.00000 -0.00007 -0.00007 2.03003 R4 2.61027 0.00018 0.00000 0.00020 0.00020 2.61047 R5 2.03406 -0.00003 0.00000 -0.00004 -0.00004 2.03403 R6 4.04392 -0.00006 0.00000 0.00021 0.00021 4.04413 R7 2.02941 0.00001 0.00000 0.00003 0.00003 2.02944 R8 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 R9 2.61082 -0.00007 0.00000 -0.00021 -0.00021 2.61061 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R12 2.61060 0.00006 0.00000 -0.00009 -0.00009 2.61051 R13 2.03414 -0.00004 0.00000 -0.00008 -0.00008 2.03406 R14 2.02999 0.00000 0.00000 0.00004 0.00004 2.03003 R15 2.02950 0.00001 0.00000 -0.00006 -0.00006 2.02944 R16 4.04412 -0.00006 0.00000 0.00021 0.00021 4.04433 A1 2.08872 0.00003 0.00000 -0.00073 -0.00073 2.08798 A2 2.07353 0.00000 0.00000 0.00097 0.00097 2.07450 A3 2.00184 -0.00001 0.00000 -0.00017 -0.00017 2.00168 A4 2.12247 0.00013 0.00000 0.00131 0.00130 2.12377 A5 2.04990 0.00002 0.00000 -0.00005 -0.00005 2.04984 A6 2.05118 -0.00014 0.00000 -0.00112 -0.00112 2.05006 A7 1.80506 -0.00007 0.00000 -0.00064 -0.00065 1.80441 A8 2.08891 -0.00004 0.00000 -0.00072 -0.00072 2.08819 A9 2.07404 0.00001 0.00000 0.00040 0.00040 2.07444 A10 1.76359 0.00007 0.00000 0.00029 0.00029 1.76388 A11 1.59440 0.00003 0.00000 0.00069 0.00069 1.59509 A12 2.00139 0.00001 0.00000 0.00023 0.00023 2.00162 A13 1.80429 -0.00003 0.00000 0.00015 0.00014 1.80443 A14 1.59642 -0.00003 0.00000 -0.00127 -0.00127 1.59515 A15 1.76408 -0.00003 0.00000 0.00007 0.00008 1.76416 A16 2.07458 -0.00001 0.00000 -0.00027 -0.00027 2.07431 A17 2.08709 0.00007 0.00000 0.00097 0.00097 2.08807 A18 2.00194 -0.00003 0.00000 -0.00025 -0.00025 2.00169 A19 2.12385 0.00017 0.00000 -0.00022 -0.00023 2.12362 A20 2.04916 -0.00001 0.00000 0.00076 0.00076 2.04992 A21 2.05012 -0.00014 0.00000 -0.00004 -0.00004 2.05008 A22 2.07539 -0.00002 0.00000 -0.00104 -0.00104 2.07435 A23 2.08668 0.00006 0.00000 0.00148 0.00149 2.08817 A24 2.00168 -0.00002 0.00000 0.00002 0.00002 2.00170 A25 1.80429 -0.00002 0.00000 0.00009 0.00008 1.80438 A26 1.76373 -0.00001 0.00000 0.00048 0.00048 1.76421 A27 1.59564 0.00000 0.00000 -0.00066 -0.00066 1.59498 A28 1.80496 -0.00006 0.00000 -0.00056 -0.00057 1.80439 A29 1.59469 0.00002 0.00000 0.00031 0.00031 1.59500 A30 1.76482 -0.00001 0.00000 -0.00076 -0.00076 1.76406 D1 3.07485 -0.00004 0.00000 -0.00293 -0.00294 3.07191 D2 0.30652 -0.00003 0.00000 -0.00309 -0.00309 0.30343 D3 -0.59814 -0.00001 0.00000 -0.00283 -0.00283 -0.60097 D4 2.91672 -0.00001 0.00000 -0.00299 -0.00299 2.91373 D5 -1.12867 -0.00002 0.00000 -0.00168 -0.00167 -1.13034 D6 -3.07071 -0.00004 0.00000 -0.00124 -0.00124 -3.07195 D7 0.60189 -0.00002 0.00000 -0.00111 -0.00111 0.60078 D8 1.63940 0.00001 0.00000 -0.00130 -0.00130 1.63810 D9 -0.30265 -0.00001 0.00000 -0.00086 -0.00086 -0.30351 D10 -2.91323 0.00001 0.00000 -0.00073 -0.00074 -2.91397 D11 -0.00381 0.00004 0.00000 0.00405 0.00405 0.00024 D12 2.09344 0.00002 0.00000 0.00343 0.00343 2.09686 D13 -2.17336 -0.00002 0.00000 0.00289 0.00289 -2.17047 D14 2.16783 0.00000 0.00000 0.00312 0.00312 2.17096 D15 -2.01810 -0.00002 0.00000 0.00249 0.00249 -2.01561 D16 -0.00171 -0.00006 0.00000 0.00196 0.00196 0.00025 D17 -2.10004 0.00002 0.00000 0.00355 0.00355 -2.09649 D18 -0.00279 0.00000 0.00000 0.00292 0.00292 0.00013 D19 2.01360 -0.00003 0.00000 0.00238 0.00238 2.01598 D20 1.13135 0.00000 0.00000 -0.00121 -0.00122 1.13014 D21 -1.63551 -0.00002 0.00000 -0.00270 -0.00270 -1.63821 D22 -0.60132 0.00005 0.00000 0.00030 0.00030 -0.60102 D23 2.91500 0.00003 0.00000 -0.00118 -0.00118 2.91382 D24 3.07261 -0.00002 0.00000 -0.00056 -0.00056 3.07205 D25 0.30575 -0.00004 0.00000 -0.00204 -0.00204 0.30371 D26 0.60456 -0.00006 0.00000 -0.00403 -0.00403 0.60053 D27 -3.06916 -0.00002 0.00000 -0.00308 -0.00308 -3.07224 D28 -2.91196 -0.00001 0.00000 -0.00238 -0.00239 -2.91434 D29 -0.30249 0.00003 0.00000 -0.00144 -0.00144 -0.30393 D30 1.13326 -0.00002 0.00000 -0.00325 -0.00325 1.13001 D31 -1.63507 -0.00002 0.00000 -0.00341 -0.00341 -1.63847 D32 -0.00592 0.00001 0.00000 0.00635 0.00635 0.00042 D33 -2.10362 0.00004 0.00000 0.00743 0.00743 -2.09618 D34 2.16375 0.00005 0.00000 0.00744 0.00744 2.17119 D35 -2.17711 0.00000 0.00000 0.00692 0.00692 -2.17020 D36 2.00838 0.00002 0.00000 0.00800 0.00801 2.01638 D37 -0.00744 0.00004 0.00000 0.00801 0.00801 0.00057 D38 2.09000 0.00001 0.00000 0.00718 0.00718 2.09718 D39 -0.00769 0.00004 0.00000 0.00827 0.00827 0.00057 D40 -2.02351 0.00005 0.00000 0.00827 0.00827 -2.01524 D41 -1.12671 -0.00004 0.00000 -0.00371 -0.00371 -1.13043 D42 1.63995 0.00001 0.00000 -0.00207 -0.00207 1.63788 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.012303 0.001800 NO RMS Displacement 0.003400 0.001200 NO Predicted change in Energy=-1.889413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567821 1.823284 -0.783855 2 6 0 -0.700751 1.726035 0.287186 3 6 0 0.460793 0.981798 0.215092 4 6 0 -0.249198 -1.022038 -0.030716 5 6 0 -1.623000 -0.876650 -0.032411 6 6 0 -2.277547 -0.180696 -1.030180 7 1 0 -2.492678 2.357474 -0.671513 8 1 0 -1.096085 1.935462 1.266166 9 1 0 -2.136138 -0.999461 0.905775 10 1 0 -1.890122 -0.222616 -2.031254 11 1 0 -3.339309 -0.032842 -0.965929 12 1 0 -1.163696 1.830244 -1.779164 13 1 0 1.078812 0.875951 1.086976 14 1 0 0.990427 0.936522 -0.718415 15 1 0 0.263212 -1.116289 -0.970162 16 1 0 0.231756 -1.513999 0.793901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412731 1.381402 0.000000 4 C 3.225189 2.803011 2.140063 0.000000 5 C 2.803098 2.779687 2.803084 1.381475 0.000000 6 C 2.140169 2.803099 3.224996 2.412671 1.381421 7 H 1.073937 2.128103 3.376617 4.106693 3.409450 8 H 2.106586 1.076360 2.106680 3.338552 3.141961 9 H 3.338521 3.141865 3.338635 2.106672 1.076376 10 H 2.417765 3.253768 3.467489 2.708110 2.120020 11 H 2.572261 3.409683 4.106712 3.376673 2.128188 12 H 1.074246 2.120137 2.708484 3.468269 3.254133 13 H 3.376702 2.128180 1.073933 2.572005 3.409462 14 H 2.708369 2.120058 1.074243 2.417760 3.253951 15 H 3.468210 3.254068 2.417816 1.074247 2.120047 16 H 4.106732 3.409421 2.572252 1.073934 2.128175 6 7 8 9 10 6 C 0.000000 7 H 2.572398 0.000000 8 H 3.338740 2.425524 0.000000 9 H 2.106726 3.726120 3.134544 0.000000 10 H 1.074245 2.978058 4.020046 3.047974 0.000000 11 H 1.073932 2.552856 3.726731 2.425953 1.808612 12 H 2.417751 1.808605 3.047897 4.020170 2.192140 13 H 4.106580 4.247674 2.425872 3.726380 4.443509 14 H 3.467712 3.762090 3.047946 4.020129 3.371158 15 H 2.708208 4.444226 4.020204 3.047896 2.561525 16 H 3.376621 4.955631 3.726256 2.425735 3.761852 11 12 13 14 15 11 H 0.000000 12 H 2.977538 0.000000 13 H 4.955817 3.762217 0.000000 14 H 4.443821 2.562064 1.808567 0.000000 15 H 3.761919 3.372330 2.977589 2.192317 0.000000 16 H 4.247745 4.444312 2.552500 2.977874 1.808613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070480 -1.206084 0.178206 2 6 0 1.389841 0.000491 -0.413895 3 6 0 1.069642 1.206647 0.178500 4 6 0 -1.070421 1.206050 0.178225 5 6 0 -1.389845 -0.000485 -0.413987 6 6 0 -1.069689 -1.206621 0.178517 7 1 0 1.277059 -2.123361 -0.340704 8 1 0 1.567363 0.000574 -1.475514 9 1 0 -1.567181 -0.000590 -1.475654 10 1 0 -1.095508 -1.280872 1.249882 11 1 0 -1.275797 -2.124320 -0.339824 12 1 0 1.096632 -1.280936 1.249522 13 1 0 1.275523 2.124313 -0.339991 14 1 0 1.095579 1.281128 1.249844 15 1 0 -1.096737 1.280653 1.249555 16 1 0 -1.276977 2.123424 -0.340517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351107 3.7583602 2.3801051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8295597410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802464 A.U. after 9 cycles Convg = 0.5474D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000810 0.000009131 0.000019178 2 6 -0.000033432 0.000035621 -0.000039807 3 6 0.000031916 -0.000060010 0.000017817 4 6 -0.000015584 0.000005513 0.000009727 5 6 0.000034238 -0.000000014 -0.000014376 6 6 -0.000019510 0.000002285 0.000013099 7 1 -0.000004385 -0.000005261 -0.000009989 8 1 0.000005053 -0.000016722 0.000010719 9 1 -0.000005675 0.000006953 -0.000012740 10 1 -0.000006176 -0.000006095 -0.000000872 11 1 -0.000000415 0.000006942 0.000001120 12 1 0.000003464 -0.000002509 0.000004515 13 1 0.000000387 0.000012641 0.000002633 14 1 -0.000002611 0.000004958 -0.000004427 15 1 0.000006741 0.000002732 0.000004028 16 1 0.000006799 0.000003836 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060010 RMS 0.000016449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037538 RMS 0.000008105 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.20659 0.00233 0.00901 0.01659 0.01740 Eigenvalues --- 0.01935 0.02387 0.03019 0.03181 0.04256 Eigenvalues --- 0.04937 0.05067 0.05561 0.06057 0.06144 Eigenvalues --- 0.06311 0.06549 0.06781 0.07184 0.07780 Eigenvalues --- 0.07893 0.08667 0.09916 0.10654 0.12221 Eigenvalues --- 0.14329 0.17403 0.19527 0.29847 0.36078 Eigenvalues --- 0.38051 0.38222 0.38236 0.38529 0.38751 Eigenvalues --- 0.38759 0.38933 0.38945 0.39073 0.42074 Eigenvalues --- 0.46014 0.474501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R1 R12 1 0.58042 -0.53888 0.22927 -0.22794 -0.22597 R4 D2 D1 D25 D6 1 0.22278 -0.11524 -0.11253 0.10868 -0.10350 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06480 -0.22794 0.00002 -0.20659 2 R2 0.00417 0.00142 -0.00001 0.00233 3 R3 0.00347 0.00288 -0.00001 0.00901 4 R4 -0.06480 0.22278 -0.00001 0.01659 5 R5 0.00000 -0.00021 0.00000 0.01740 6 R6 0.57916 -0.53888 -0.00001 0.01935 7 R7 -0.00417 -0.00206 -0.00001 0.02387 8 R8 -0.00347 -0.00278 0.00000 0.03019 9 R9 -0.06432 0.22927 0.00000 0.03181 10 R10 -0.00347 -0.00331 0.00000 0.04256 11 R11 -0.00417 -0.00133 -0.00001 0.04937 12 R12 0.06432 -0.22597 0.00000 0.05067 13 R13 0.00000 0.00078 0.00000 0.05561 14 R14 0.00347 0.00304 -0.00001 0.06057 15 R15 0.00417 0.00200 0.00001 0.06144 16 R16 -0.57917 0.58042 0.00000 0.06311 17 A1 -0.05356 0.03618 0.00002 0.06549 18 A2 -0.02776 0.04451 0.00001 0.06781 19 A3 -0.01122 -0.00662 0.00000 0.07184 20 A4 -0.00002 0.01032 0.00000 0.07780 21 A5 -0.00976 -0.00453 -0.00001 0.07893 22 A6 0.00978 -0.00453 0.00000 0.08667 23 A7 -0.10766 0.09380 0.00002 0.09916 24 A8 0.05354 -0.03648 -0.00001 0.10654 25 A9 0.02775 -0.03921 0.00000 0.12221 26 A10 -0.05467 0.01313 0.00001 0.14329 27 A11 -0.01717 0.02500 0.00001 0.17403 28 A12 0.01121 0.00771 0.00005 0.19527 29 A13 -0.10862 0.08900 -0.00001 0.29847 30 A14 -0.00010 0.03138 -0.00001 0.36078 31 A15 -0.03690 0.01995 0.00000 0.38051 32 A16 0.01361 -0.03085 0.00000 0.38222 33 A17 0.03881 -0.04718 0.00000 0.38236 34 A18 0.02398 0.00652 -0.00001 0.38529 35 A19 0.00002 0.00033 0.00000 0.38751 36 A20 0.01000 -0.01025 0.00000 0.38759 37 A21 -0.01002 0.00755 0.00000 0.38933 38 A22 -0.01358 0.03471 0.00000 0.38945 39 A23 -0.03880 0.03417 -0.00001 0.39073 40 A24 -0.02397 -0.00402 0.00002 0.42074 41 A25 0.10766 -0.09674 -0.00002 0.46014 42 A26 0.05468 -0.01197 0.00002 0.47450 43 A27 0.01717 -0.03515 0.000001000.00000 44 A28 0.10863 -0.07862 0.000001000.00000 45 A29 0.00008 -0.04441 0.000001000.00000 46 A30 0.03688 -0.00410 0.000001000.00000 47 D1 0.17272 -0.11253 0.000001000.00000 48 D2 0.17073 -0.11524 0.000001000.00000 49 D3 -0.02101 0.03795 0.000001000.00000 50 D4 -0.02301 0.03524 0.000001000.00000 51 D5 0.05447 -0.03858 0.000001000.00000 52 D6 0.17273 -0.10350 0.000001000.00000 53 D7 -0.02101 0.03417 0.000001000.00000 54 D8 0.05249 -0.03587 0.000001000.00000 55 D9 0.17075 -0.10080 0.000001000.00000 56 D10 -0.02299 0.03687 0.000001000.00000 57 D11 -0.00010 -0.01213 0.000001000.00000 58 D12 -0.00402 -0.02037 0.000001000.00000 59 D13 0.01612 -0.00411 0.000001000.00000 60 D14 -0.00715 -0.00933 0.000001000.00000 61 D15 -0.01106 -0.01757 0.000001000.00000 62 D16 0.00908 -0.00131 0.000001000.00000 63 D17 -0.00614 0.00587 0.000001000.00000 64 D18 -0.01005 -0.00237 0.000001000.00000 65 D19 0.01009 0.01389 0.000001000.00000 66 D20 -0.05469 0.03812 0.000001000.00000 67 D21 -0.05264 0.04375 0.000001000.00000 68 D22 0.00572 -0.04208 0.000001000.00000 69 D23 0.00777 -0.03645 0.000001000.00000 70 D24 -0.15851 0.10305 0.000001000.00000 71 D25 -0.15646 0.10868 0.000001000.00000 72 D26 0.00575 -0.03103 0.000001000.00000 73 D27 -0.15850 0.10130 0.000001000.00000 74 D28 0.00777 -0.04028 0.000001000.00000 75 D29 -0.15648 0.09205 0.000001000.00000 76 D30 0.05448 -0.04687 0.000001000.00000 77 D31 0.05248 -0.04957 0.000001000.00000 78 D32 -0.00007 -0.00588 0.000001000.00000 79 D33 -0.00399 -0.01613 0.000001000.00000 80 D34 0.01614 -0.00137 0.000001000.00000 81 D35 -0.00714 -0.00203 0.000001000.00000 82 D36 -0.01106 -0.01228 0.000001000.00000 83 D37 0.00907 0.00248 0.000001000.00000 84 D38 -0.00613 0.01423 0.000001000.00000 85 D39 -0.01005 0.00398 0.000001000.00000 86 D40 0.01009 0.01875 0.000001000.00000 87 D41 -0.05467 0.05719 0.000001000.00000 88 D42 -0.05265 0.04795 0.000001000.00000 RFO step: Lambda0=1.653626971D-09 Lambda=-6.26797142D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034476 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00001 0.00000 -0.00002 -0.00002 2.61054 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.61047 0.00004 0.00000 0.00011 0.00011 2.61058 R5 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R6 4.04413 -0.00002 0.00000 -0.00014 -0.00014 4.04399 R7 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R8 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61061 0.00000 0.00000 -0.00006 -0.00006 2.61055 R10 2.03003 0.00000 0.00000 0.00000 0.00000 2.03004 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61051 0.00000 0.00000 0.00005 0.00005 2.61056 R13 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03405 R14 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04433 0.00000 0.00000 -0.00032 -0.00032 4.04401 A1 2.08798 0.00001 0.00000 0.00015 0.00015 2.08813 A2 2.07450 0.00000 0.00000 -0.00013 -0.00013 2.07436 A3 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00165 A4 2.12377 0.00002 0.00000 0.00006 0.00006 2.12384 A5 2.04984 0.00000 0.00000 0.00010 0.00010 2.04994 A6 2.05006 -0.00003 0.00000 -0.00023 -0.00023 2.04983 A7 1.80441 -0.00001 0.00000 -0.00001 -0.00001 1.80440 A8 2.08819 0.00000 0.00000 -0.00015 -0.00015 2.08804 A9 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A10 1.76388 0.00001 0.00000 0.00023 0.00023 1.76411 A11 1.59509 0.00001 0.00000 0.00002 0.00002 1.59511 A12 2.00162 0.00000 0.00000 0.00004 0.00004 2.00166 A13 1.80443 0.00000 0.00000 -0.00003 -0.00003 1.80441 A14 1.59515 0.00000 0.00000 -0.00004 -0.00004 1.59511 A15 1.76416 0.00000 0.00000 -0.00008 -0.00008 1.76407 A16 2.07431 0.00000 0.00000 0.00004 0.00004 2.07435 A17 2.08807 0.00000 0.00000 0.00007 0.00007 2.08813 A18 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A19 2.12362 0.00003 0.00000 0.00018 0.00018 2.12381 A20 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A21 2.05008 -0.00003 0.00000 -0.00021 -0.00021 2.04987 A22 2.07435 0.00000 0.00000 0.00004 0.00004 2.07438 A23 2.08817 0.00001 0.00000 -0.00005 -0.00005 2.08812 A24 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00165 A25 1.80438 -0.00001 0.00000 0.00002 0.00002 1.80440 A26 1.76421 0.00000 0.00000 -0.00017 -0.00017 1.76404 A27 1.59498 0.00000 0.00000 0.00015 0.00015 1.59513 A28 1.80439 -0.00001 0.00000 0.00002 0.00002 1.80441 A29 1.59500 0.00001 0.00000 0.00010 0.00010 1.59509 A30 1.76406 0.00000 0.00000 0.00001 0.00001 1.76407 D1 3.07191 -0.00001 0.00000 0.00009 0.00009 3.07201 D2 0.30343 0.00000 0.00000 0.00035 0.00035 0.30378 D3 -0.60097 0.00000 0.00000 0.00007 0.00007 -0.60090 D4 2.91373 0.00001 0.00000 0.00033 0.00033 2.91406 D5 -1.13034 0.00000 0.00000 0.00028 0.00028 -1.13007 D6 -3.07195 0.00000 0.00000 0.00006 0.00006 -3.07188 D7 0.60078 0.00000 0.00000 0.00029 0.00029 0.60107 D8 1.63810 0.00000 0.00000 0.00008 0.00008 1.63818 D9 -0.30351 -0.00001 0.00000 -0.00013 -0.00013 -0.30364 D10 -2.91397 0.00000 0.00000 0.00009 0.00009 -2.91387 D11 0.00024 0.00000 0.00000 -0.00043 -0.00043 -0.00019 D12 2.09686 0.00000 0.00000 -0.00040 -0.00040 2.09646 D13 -2.17047 0.00000 0.00000 -0.00046 -0.00046 -2.17093 D14 2.17096 0.00000 0.00000 -0.00050 -0.00050 2.17045 D15 -2.01561 0.00000 0.00000 -0.00047 -0.00047 -2.01608 D16 0.00025 0.00000 0.00000 -0.00053 -0.00053 -0.00029 D17 -2.09649 0.00000 0.00000 -0.00043 -0.00043 -2.09693 D18 0.00013 0.00001 0.00000 -0.00040 -0.00040 -0.00028 D19 2.01598 0.00000 0.00000 -0.00046 -0.00046 2.01552 D20 1.13014 0.00000 0.00000 0.00012 0.00012 1.13026 D21 -1.63821 0.00000 0.00000 0.00027 0.00027 -1.63794 D22 -0.60102 0.00000 0.00000 0.00017 0.00017 -0.60085 D23 2.91382 0.00001 0.00000 0.00032 0.00032 2.91414 D24 3.07205 -0.00001 0.00000 0.00003 0.00003 3.07208 D25 0.30371 0.00000 0.00000 0.00018 0.00018 0.30389 D26 0.60053 0.00000 0.00000 0.00047 0.00047 0.60101 D27 -3.07224 0.00000 0.00000 0.00034 0.00034 -3.07190 D28 -2.91434 0.00000 0.00000 0.00037 0.00037 -2.91397 D29 -0.30393 0.00001 0.00000 0.00023 0.00023 -0.30370 D30 1.13001 0.00000 0.00000 0.00022 0.00022 1.13023 D31 -1.63847 0.00001 0.00000 0.00048 0.00048 -1.63799 D32 0.00042 0.00000 0.00000 -0.00058 -0.00058 -0.00015 D33 -2.09618 0.00000 0.00000 -0.00064 -0.00064 -2.09683 D34 2.17119 0.00000 0.00000 -0.00062 -0.00062 2.17057 D35 -2.17020 -0.00001 0.00000 -0.00068 -0.00068 -2.17087 D36 2.01638 0.00000 0.00000 -0.00074 -0.00074 2.01564 D37 0.00057 0.00000 0.00000 -0.00072 -0.00072 -0.00015 D38 2.09718 -0.00001 0.00000 -0.00067 -0.00067 2.09651 D39 0.00057 0.00000 0.00000 -0.00073 -0.00073 -0.00016 D40 -2.01524 0.00000 0.00000 -0.00072 -0.00072 -2.01595 D41 -1.13043 0.00000 0.00000 0.00034 0.00034 -1.13009 D42 1.63788 0.00000 0.00000 0.00023 0.00023 1.63811 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001357 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-3.051693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 1.5529 3.2259 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5089 1.3162 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3162 1.5089 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1402 3.2259 1.5529 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6327 121.8639 109.9832 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8599 121.8216 109.9626 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6876 116.3142 107.7167 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6832 124.8022 124.8025 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4474 119.6816 115.5079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4597 115.508 119.6816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3851 100.0 64.1216 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6442 109.9832 121.8638 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8567 109.9626 121.8217 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0627 113.885 98.0882 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.392 115.0497 108.8325 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6844 107.7166 116.3142 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3865 100.0 64.1218 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3953 109.4049 108.8323 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0789 108.3412 98.0869 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8492 115.5411 121.8216 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6374 115.3284 121.8639 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6884 107.7167 116.3142 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6747 124.8025 124.8022 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4518 115.5079 119.6816 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4611 119.6816 115.508 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8512 121.8217 115.5413 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6434 121.8638 115.3286 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6887 116.3142 107.7166 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3831 64.1218 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0819 98.0869 113.885 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3856 108.8323 115.0496 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.384 64.1216 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3865 108.8325 109.4047 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0732 98.0882 108.3411 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0076 179.1186 -125.2367 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3851 0.2058 55.8071 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4333 -1.0997 -6.7738 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9443 179.9876 174.27 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7639 -114.6563 -95.8626 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0096 125.2372 -179.1203 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4219 6.7745 1.0995 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8561 64.2971 83.0531 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3896 -55.8094 -0.2046 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9581 -174.2722 -179.9848 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0139 0.0 -0.0002 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1413 121.755 116.9837 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3587 -121.0717 -121.5814 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3867 117.2324 121.5802 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4859 -121.0125 -121.4359 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0141 -3.8393 -0.001 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1201 -117.7151 -116.9842 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0073 4.0399 -0.0003 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5073 121.2132 121.4347 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.752 114.6569 95.8624 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8623 -64.2994 -83.0504 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4361 -2.6119 -1.0997 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9497 178.4319 179.9876 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0155 -129.4324 179.1186 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4012 51.6113 0.2058 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4081 1.0995 2.6124 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0263 -179.1203 129.4332 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9795 -179.9848 -178.4342 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4139 -0.2046 -51.6135 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7449 95.8624 114.6569 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8776 -83.0504 -64.2994 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0242 -0.0002 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1024 -116.9842 -121.7552 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.4 121.5802 121.0718 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3432 -121.5814 -117.2324 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5302 121.4347 121.0123 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0326 -0.001 3.8394 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1595 116.9837 117.7151 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0329 -0.0003 -4.0401 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4647 -121.4359 -121.2131 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7687 -95.8626 -114.6563 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8436 83.0531 64.2971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567821 1.823284 -0.783855 2 6 0 -0.700751 1.726035 0.287186 3 6 0 0.460793 0.981798 0.215092 4 6 0 -0.249198 -1.022038 -0.030716 5 6 0 -1.623000 -0.876650 -0.032411 6 6 0 -2.277547 -0.180696 -1.030180 7 1 0 -2.492678 2.357474 -0.671513 8 1 0 -1.096085 1.935462 1.266166 9 1 0 -2.136138 -0.999461 0.905775 10 1 0 -1.890122 -0.222616 -2.031254 11 1 0 -3.339309 -0.032842 -0.965929 12 1 0 -1.163696 1.830244 -1.779164 13 1 0 1.078812 0.875951 1.086976 14 1 0 0.990427 0.936522 -0.718415 15 1 0 0.263212 -1.116289 -0.970162 16 1 0 0.231756 -1.513999 0.793901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412731 1.381402 0.000000 4 C 3.225189 2.803011 2.140063 0.000000 5 C 2.803098 2.779687 2.803084 1.381475 0.000000 6 C 2.140169 2.803099 3.224996 2.412671 1.381421 7 H 1.073937 2.128103 3.376617 4.106693 3.409450 8 H 2.106586 1.076360 2.106680 3.338552 3.141961 9 H 3.338521 3.141865 3.338635 2.106672 1.076376 10 H 2.417765 3.253768 3.467489 2.708110 2.120020 11 H 2.572261 3.409683 4.106712 3.376673 2.128188 12 H 1.074246 2.120137 2.708484 3.468269 3.254133 13 H 3.376702 2.128180 1.073933 2.572005 3.409462 14 H 2.708369 2.120058 1.074243 2.417760 3.253951 15 H 3.468210 3.254068 2.417816 1.074247 2.120047 16 H 4.106732 3.409421 2.572252 1.073934 2.128175 6 7 8 9 10 6 C 0.000000 7 H 2.572398 0.000000 8 H 3.338740 2.425524 0.000000 9 H 2.106726 3.726120 3.134544 0.000000 10 H 1.074245 2.978058 4.020046 3.047974 0.000000 11 H 1.073932 2.552856 3.726731 2.425953 1.808612 12 H 2.417751 1.808605 3.047897 4.020170 2.192140 13 H 4.106580 4.247674 2.425872 3.726380 4.443509 14 H 3.467712 3.762090 3.047946 4.020129 3.371158 15 H 2.708208 4.444226 4.020204 3.047896 2.561525 16 H 3.376621 4.955631 3.726256 2.425735 3.761852 11 12 13 14 15 11 H 0.000000 12 H 2.977538 0.000000 13 H 4.955817 3.762217 0.000000 14 H 4.443821 2.562064 1.808567 0.000000 15 H 3.761919 3.372330 2.977589 2.192317 0.000000 16 H 4.247745 4.444312 2.552500 2.977874 1.808613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070480 -1.206084 0.178206 2 6 0 1.389841 0.000491 -0.413895 3 6 0 1.069642 1.206647 0.178500 4 6 0 -1.070421 1.206050 0.178225 5 6 0 -1.389845 -0.000485 -0.413987 6 6 0 -1.069689 -1.206621 0.178517 7 1 0 1.277059 -2.123361 -0.340704 8 1 0 1.567363 0.000574 -1.475514 9 1 0 -1.567181 -0.000590 -1.475654 10 1 0 -1.095508 -1.280872 1.249882 11 1 0 -1.275797 -2.124320 -0.339824 12 1 0 1.096632 -1.280936 1.249522 13 1 0 1.275523 2.124313 -0.339991 14 1 0 1.095579 1.281128 1.249844 15 1 0 -1.096737 1.280653 1.249555 16 1 0 -1.276977 2.123424 -0.340517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351107 3.7583602 2.3801051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94466 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66472 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54063 -0.52288 -0.50443 -0.48520 Alpha occ. eigenvalues -- -0.47663 -0.31345 -0.29216 Alpha virt. eigenvalues -- 0.14565 0.17064 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35700 0.37640 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00488 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08304 1.09474 1.12984 1.16178 1.18650 Alpha virt. eigenvalues -- 1.25690 1.25785 1.31745 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37361 1.40832 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47396 1.61229 1.78593 Alpha virt. eigenvalues -- 1.84855 1.86652 1.97388 2.11063 2.63452 Alpha virt. eigenvalues -- 2.69571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342072 0.439247 -0.105814 -0.020008 -0.032973 0.081161 2 C 0.439247 5.281967 0.439200 -0.032988 -0.085998 -0.032977 3 C -0.105814 0.439200 5.342055 0.081212 -0.032981 -0.020010 4 C -0.020008 -0.032988 0.081212 5.342124 0.439194 -0.105837 5 C -0.032973 -0.085998 -0.032981 0.439194 5.281973 0.439251 6 C 0.081161 -0.032977 -0.020010 -0.105837 0.439251 5.342050 7 H 0.392461 -0.044242 0.003247 0.000120 0.000417 -0.009480 8 H -0.043469 0.407760 -0.043451 0.000473 -0.000293 0.000474 9 H 0.000473 -0.000293 0.000475 -0.043461 0.407751 -0.043448 10 H -0.016282 -0.000076 0.000333 0.000909 -0.054315 0.395199 11 H -0.009486 0.000416 0.000120 0.003247 -0.044224 0.392459 12 H 0.395190 -0.054295 0.000911 0.000332 -0.000075 -0.016280 13 H 0.003247 -0.044225 0.392456 -0.009494 0.000417 0.000120 14 H 0.000909 -0.054306 0.395199 -0.016281 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016278 0.395189 -0.054309 0.000908 16 H 0.000120 0.000417 -0.009488 0.392459 -0.044230 0.003248 7 8 9 10 11 12 1 C 0.392461 -0.043469 0.000473 -0.016282 -0.009486 0.395190 2 C -0.044242 0.407760 -0.000293 -0.000076 0.000416 -0.054295 3 C 0.003247 -0.043451 0.000475 0.000333 0.000120 0.000911 4 C 0.000120 0.000473 -0.043461 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407751 -0.054315 -0.044224 -0.000075 6 C -0.009480 0.000474 -0.043448 0.395199 0.392459 -0.016280 7 H 0.468357 -0.002370 -0.000007 0.000227 -0.000080 -0.023485 8 H -0.002370 0.469709 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469714 0.002373 -0.002368 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477435 -0.023482 -0.001575 11 H -0.000080 -0.000007 -0.002368 -0.023482 0.468326 0.000226 12 H -0.023485 0.002373 -0.000006 -0.001575 0.000226 0.477417 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044225 -0.054306 -0.000075 0.000417 3 C 0.392456 0.395199 -0.016278 -0.009488 4 C -0.009494 -0.016281 0.395189 0.392459 5 C 0.000417 -0.000075 -0.054309 -0.044230 6 C 0.000120 0.000332 0.000908 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468335 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477420 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477432 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468347 Mulliken atomic charges: 1 1 C -0.427180 2 C -0.219535 3 C -0.427188 4 C -0.427189 5 C -0.219528 6 C -0.427169 7 H 0.214928 8 H 0.208775 9 H 0.208765 10 H 0.217616 11 H 0.214946 12 H 0.217626 13 H 0.214951 14 H 0.217627 15 H 0.217623 16 H 0.214933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010760 3 C 0.005391 4 C 0.005367 5 C -0.010763 6 C 0.005392 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7158 ZZ= -36.1428 XY= -0.0031 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9282 YY= 3.1775 ZZ= 2.7506 XY= -0.0031 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0005 ZZZ= 1.4127 XYY= -0.0007 XXY= -0.0007 XXZ= -2.2509 XZZ= 0.0003 YZZ= -0.0001 YYZ= -1.4204 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2124 YYYY= -307.7621 ZZZZ= -89.1408 XXXY= -0.0216 XXXZ= -0.0025 YYYX= -0.0038 YYYZ= -0.0005 ZZZX= -0.0003 ZZZY= -0.0002 XXYY= -116.4742 XXZZ= -76.0011 YYZZ= -68.2301 XXYZ= 0.0015 YYXZ= 0.0006 ZZXY= -0.0041 N-N= 2.288295597410D+02 E-N=-9.960047575735D+02 KE= 2.312135585677D+02 1|1|UNPC-CH-LAPTOP-10|FTS|RHF|3-21G|C6H10|CSY07|16-Feb-2010|0||# opt=( calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity||Title Card Requi red||0,1|C,-1.5678208034,1.8232842211,-0.7838550438|C,-0.7007512046,1. 7260349767,0.2871864803|C,0.460792852,0.9817978404,0.2150924131|C,-0.2 491983455,-1.0220384982,-0.0307155823|C,-1.6230004962,-0.8766503775,-0 .0324114221|C,-2.2775467361,-0.1806963395,-1.0301801713|H,-2.492677995 7,2.3574736815,-0.6715133496|H,-1.0960854618,1.9354621694,1.2661663379 |H,-2.1361384653,-0.9994613026,0.9057745199|H,-1.8901215289,-0.2226156 919,-2.0312535255|H,-3.3393094114,-0.032842153,-0.9659286523|H,-1.1636 962035,1.8302439401,-1.779163727|H,1.078811974,0.8759505926,1.08697581 59|H,0.9904270765,0.9365222958,-0.7184147006|H,0.2632118922,-1.1162889 523,-0.9701621093|H,0.2317560474,-1.5139993627,0.7939006567||Version=I A32W-G09RevA.02|State=1-A|HF=-231.6028025|RMSD=5.474e-009|RMSF=1.645e- 005|Dipole=0.0266723,-0.0025528,-0.0562379|Quadrupole=1.5590706,-3.573 3001,2.0142294,-2.0974974,-0.135547,-0.7404759|PG=C01 [X(C6H10)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 6 minutes 4.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 13:07:11 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\csy07\Desktop\mod 3\cope b\qst2_2.chk Charge = 0 Multiplicity = 1 C,0,-1.5678208034,1.8232842211,-0.7838550438 C,0,-0.7007512046,1.7260349767,0.2871864803 C,0,0.460792852,0.9817978404,0.2150924131 C,0,-0.2491983455,-1.0220384982,-0.0307155823 C,0,-1.6230004962,-0.8766503775,-0.0324114221 C,0,-2.2775467361,-0.1806963395,-1.0301801713 H,0,-2.4926779957,2.3574736815,-0.6715133496 H,0,-1.0960854618,1.9354621694,1.2661663379 H,0,-2.1361384653,-0.9994613026,0.9057745199 H,0,-1.8901215289,-0.2226156919,-2.0312535255 H,0,-3.3393094114,-0.032842153,-0.9659286523 H,0,-1.1636962035,1.8302439401,-1.779163727 H,0,1.078811974,0.8759505926,1.0869758159 H,0,0.9904270765,0.9365222958,-0.7184147006 H,0,0.2632118922,-1.1162889523,-0.9701621093 H,0,0.2317560474,-1.5139993627,0.7939006567 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6327 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8599 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6876 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6832 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4474 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4597 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3851 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6442 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8567 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0627 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.392 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6844 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3865 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3953 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0789 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8492 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6374 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6884 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6747 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4518 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4611 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8512 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6434 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6887 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3831 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0819 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3856 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.384 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3865 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0732 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0076 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.3851 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4333 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9443 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7639 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0096 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4219 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8561 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3896 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9581 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0139 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1413 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3587 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3867 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4859 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0141 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1201 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0073 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5073 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.752 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8623 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4361 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9497 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0155 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4012 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4081 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0263 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9795 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4139 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7449 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8776 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0242 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1024 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.4 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3432 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5302 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0326 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1595 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0329 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4647 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7687 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8436 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 -1.567821 1.823284 -0.783855 2 6 0 -0.700751 1.726035 0.287186 3 6 0 0.460793 0.981798 0.215092 4 6 0 -0.249198 -1.022038 -0.030716 5 6 0 -1.623000 -0.876650 -0.032411 6 6 0 -2.277547 -0.180696 -1.030180 7 1 0 -2.492678 2.357474 -0.671513 8 1 0 -1.096085 1.935462 1.266166 9 1 0 -2.136138 -0.999461 0.905775 10 1 0 -1.890122 -0.222616 -2.031254 11 1 0 -3.339309 -0.032842 -0.965929 12 1 0 -1.163696 1.830244 -1.779164 13 1 0 1.078812 0.875951 1.086976 14 1 0 0.990427 0.936522 -0.718415 15 1 0 0.263212 -1.116289 -0.970162 16 1 0 0.231756 -1.513999 0.793901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412731 1.381402 0.000000 4 C 3.225189 2.803011 2.140063 0.000000 5 C 2.803098 2.779687 2.803084 1.381475 0.000000 6 C 2.140169 2.803099 3.224996 2.412671 1.381421 7 H 1.073937 2.128103 3.376617 4.106693 3.409450 8 H 2.106586 1.076360 2.106680 3.338552 3.141961 9 H 3.338521 3.141865 3.338635 2.106672 1.076376 10 H 2.417765 3.253768 3.467489 2.708110 2.120020 11 H 2.572261 3.409683 4.106712 3.376673 2.128188 12 H 1.074246 2.120137 2.708484 3.468269 3.254133 13 H 3.376702 2.128180 1.073933 2.572005 3.409462 14 H 2.708369 2.120058 1.074243 2.417760 3.253951 15 H 3.468210 3.254068 2.417816 1.074247 2.120047 16 H 4.106732 3.409421 2.572252 1.073934 2.128175 6 7 8 9 10 6 C 0.000000 7 H 2.572398 0.000000 8 H 3.338740 2.425524 0.000000 9 H 2.106726 3.726120 3.134544 0.000000 10 H 1.074245 2.978058 4.020046 3.047974 0.000000 11 H 1.073932 2.552856 3.726731 2.425953 1.808612 12 H 2.417751 1.808605 3.047897 4.020170 2.192140 13 H 4.106580 4.247674 2.425872 3.726380 4.443509 14 H 3.467712 3.762090 3.047946 4.020129 3.371158 15 H 2.708208 4.444226 4.020204 3.047896 2.561525 16 H 3.376621 4.955631 3.726256 2.425735 3.761852 11 12 13 14 15 11 H 0.000000 12 H 2.977538 0.000000 13 H 4.955817 3.762217 0.000000 14 H 4.443821 2.562064 1.808567 0.000000 15 H 3.761919 3.372330 2.977589 2.192317 0.000000 16 H 4.247745 4.444312 2.552500 2.977874 1.808613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070480 -1.206084 0.178206 2 6 0 1.389841 0.000491 -0.413895 3 6 0 1.069642 1.206647 0.178500 4 6 0 -1.070421 1.206050 0.178225 5 6 0 -1.389845 -0.000485 -0.413987 6 6 0 -1.069689 -1.206621 0.178517 7 1 0 1.277059 -2.123361 -0.340704 8 1 0 1.567363 0.000574 -1.475514 9 1 0 -1.567181 -0.000590 -1.475654 10 1 0 -1.095508 -1.280872 1.249882 11 1 0 -1.275797 -2.124320 -0.339824 12 1 0 1.096632 -1.280936 1.249522 13 1 0 1.275523 2.124313 -0.339991 14 1 0 1.095579 1.281128 1.249844 15 1 0 -1.096737 1.280653 1.249555 16 1 0 -1.276977 2.123424 -0.340517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351107 3.7583602 2.3801051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8295597410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\csy07\De sktop\mod 3\cope b\qst2_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802464 A.U. after 1 cycles Convg = 0.2314D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.43D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-14 4.23D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94466 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66472 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54063 -0.52288 -0.50443 -0.48520 Alpha occ. eigenvalues -- -0.47663 -0.31345 -0.29216 Alpha virt. eigenvalues -- 0.14565 0.17064 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35700 0.37640 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43028 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00488 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08304 1.09474 1.12984 1.16178 1.18650 Alpha virt. eigenvalues -- 1.25690 1.25785 1.31745 1.32586 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37361 1.40832 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47396 1.61229 1.78593 Alpha virt. eigenvalues -- 1.84855 1.86652 1.97388 2.11063 2.63452 Alpha virt. eigenvalues -- 2.69571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342072 0.439247 -0.105814 -0.020008 -0.032973 0.081161 2 C 0.439247 5.281967 0.439200 -0.032988 -0.085998 -0.032977 3 C -0.105814 0.439200 5.342055 0.081212 -0.032981 -0.020010 4 C -0.020008 -0.032988 0.081212 5.342124 0.439194 -0.105837 5 C -0.032973 -0.085998 -0.032981 0.439194 5.281973 0.439251 6 C 0.081161 -0.032977 -0.020010 -0.105837 0.439251 5.342050 7 H 0.392461 -0.044242 0.003247 0.000120 0.000417 -0.009480 8 H -0.043469 0.407760 -0.043451 0.000473 -0.000293 0.000474 9 H 0.000473 -0.000293 0.000475 -0.043461 0.407751 -0.043448 10 H -0.016282 -0.000076 0.000333 0.000909 -0.054315 0.395199 11 H -0.009486 0.000416 0.000120 0.003247 -0.044224 0.392459 12 H 0.395190 -0.054295 0.000911 0.000332 -0.000075 -0.016280 13 H 0.003247 -0.044225 0.392456 -0.009494 0.000417 0.000120 14 H 0.000909 -0.054306 0.395199 -0.016281 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016278 0.395189 -0.054309 0.000908 16 H 0.000120 0.000417 -0.009488 0.392459 -0.044230 0.003248 7 8 9 10 11 12 1 C 0.392461 -0.043469 0.000473 -0.016282 -0.009486 0.395190 2 C -0.044242 0.407760 -0.000293 -0.000076 0.000416 -0.054295 3 C 0.003247 -0.043451 0.000475 0.000333 0.000120 0.000911 4 C 0.000120 0.000473 -0.043461 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407751 -0.054315 -0.044224 -0.000075 6 C -0.009480 0.000474 -0.043448 0.395199 0.392459 -0.016280 7 H 0.468357 -0.002370 -0.000007 0.000227 -0.000080 -0.023485 8 H -0.002370 0.469709 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469714 0.002373 -0.002368 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477435 -0.023482 -0.001575 11 H -0.000080 -0.000007 -0.002368 -0.023482 0.468326 0.000226 12 H -0.023485 0.002373 -0.000006 -0.001575 0.000226 0.477417 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044225 -0.054306 -0.000075 0.000417 3 C 0.392456 0.395199 -0.016278 -0.009488 4 C -0.009494 -0.016281 0.395189 0.392459 5 C 0.000417 -0.000075 -0.054309 -0.044230 6 C 0.000120 0.000332 0.000908 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468335 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477420 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477432 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468347 Mulliken atomic charges: 1 1 C -0.427180 2 C -0.219535 3 C -0.427188 4 C -0.427189 5 C -0.219528 6 C -0.427169 7 H 0.214928 8 H 0.208775 9 H 0.208765 10 H 0.217616 11 H 0.214946 12 H 0.217626 13 H 0.214951 14 H 0.217627 15 H 0.217623 16 H 0.214933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010760 3 C 0.005391 4 C 0.005367 5 C -0.010763 6 C 0.005392 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064356 2 C -0.168826 3 C 0.064376 4 C 0.064376 5 C -0.168856 6 C 0.064376 7 H 0.004893 8 H 0.022899 9 H 0.022910 10 H 0.003683 11 H 0.004942 12 H 0.003694 13 H 0.004929 14 H 0.003684 15 H 0.003669 16 H 0.004895 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072943 2 C -0.145927 3 C 0.072989 4 C 0.072940 5 C -0.145946 6 C 0.073001 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7158 ZZ= -36.1428 XY= -0.0031 XZ= -0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9282 YY= 3.1775 ZZ= 2.7506 XY= -0.0031 XZ= -0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0005 ZZZ= 1.4127 XYY= -0.0007 XXY= -0.0007 XXZ= -2.2509 XZZ= 0.0003 YZZ= -0.0001 YYZ= -1.4204 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2124 YYYY= -307.7621 ZZZZ= -89.1408 XXXY= -0.0216 XXXZ= -0.0025 YYYX= -0.0038 YYYZ= -0.0005 ZZZX= -0.0003 ZZZY= -0.0002 XXYY= -116.4742 XXZZ= -76.0011 YYZZ= -68.2301 XXYZ= 0.0015 YYXZ= 0.0006 ZZXY= -0.0041 N-N= 2.288295597410D+02 E-N=-9.960047577307D+02 KE= 2.312135586205D+02 Exact polarizability: 63.754 -0.007 74.238 0.000 -0.001 50.334 Approx polarizability: 59.560 -0.007 74.159 0.001 -0.002 47.594 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 --- -839.9407 -2.3734 -1.4263 -0.0005 0.0008 0.0008 Low frequencies --- 3.0915 155.2749 381.9064 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2433749 1.1574823 0.3270055 Diagonal vibrational hyperpolarizability: -0.0061835 0.0121012 -0.5311028 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 -- -839.9407 155.2749 381.9064 Red. masses -- 8.4527 2.2250 5.3908 Frc consts -- 3.5135 0.0316 0.4633 IR Inten -- 1.6166 0.0000 0.0606 Raman Activ -- 27.0096 0.1943 42.1406 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.1901 441.8678 459.2693 Red. masses -- 4.5462 2.1411 2.1531 Frc consts -- 0.4183 0.2463 0.2676 IR Inten -- 0.0000 12.2007 0.0097 Raman Activ -- 21.0886 18.1876 1.7913 Depolar (P) -- 0.7500 0.7500 0.1172 Depolar (U) -- 0.8571 0.8571 0.2099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.13 0.00 0.13 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.04 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.11 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.15 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.46 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.48 0.00 0.17 10 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.18 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.12 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.17 -0.22 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.15 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.17 0.22 -0.06 15 1 0.22 -0.16 -0.04 -0.24 -0.06 0.09 0.18 0.18 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.12 7 8 9 A A A Frequencies -- 459.8236 494.2330 858.4245 Red. masses -- 1.7189 1.8143 1.4368 Frc consts -- 0.2141 0.2611 0.6238 IR Inten -- 2.7708 0.0414 0.1275 Raman Activ -- 0.6435 8.2013 5.1412 Depolar (P) -- 0.7418 0.1986 0.7302 Depolar (U) -- 0.8518 0.3314 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.03 -0.05 0.08 0.02 0.00 0.04 0.01 2 6 0.03 0.00 -0.11 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.08 0.02 -0.05 -0.08 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 5 6 0.02 0.00 0.13 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 0.04 0.01 7 1 0.04 -0.04 0.27 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.15 0.00 -0.09 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 0.11 0.00 0.11 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.08 -0.37 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 -0.10 0.35 0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 0.04 0.04 0.27 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 -0.10 -0.35 0.05 -0.12 -0.32 0.04 0.21 0.08 0.01 15 1 -0.08 0.37 -0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.3816 872.0429 886.0453 Red. masses -- 1.2602 1.4577 1.0881 Frc consts -- 0.5560 0.6531 0.5033 IR Inten -- 15.9029 71.7514 7.4044 Raman Activ -- 1.1351 6.2467 0.6257 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2147 1085.2290 1105.8579 Red. masses -- 1.2294 1.0423 1.8275 Frc consts -- 0.6974 0.7233 1.3167 IR Inten -- 0.0000 0.0000 2.6478 Raman Activ -- 0.7798 3.8285 7.1268 Depolar (P) -- 0.7500 0.7500 0.0484 Depolar (U) -- 0.8571 0.8571 0.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.15 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2853 1131.1662 1160.6824 Red. masses -- 1.0767 1.9127 1.2595 Frc consts -- 0.7947 1.4419 0.9997 IR Inten -- 0.2042 26.5171 0.1529 Raman Activ -- 0.0001 0.1138 19.3162 Depolar (P) -- 0.7487 0.7500 0.3196 Depolar (U) -- 0.8563 0.8571 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5525 1188.2045 1198.1178 Red. masses -- 1.2213 1.2191 1.2364 Frc consts -- 0.9725 1.0141 1.0457 IR Inten -- 31.4832 0.0000 0.0000 Raman Activ -- 2.9759 5.4292 6.9405 Depolar (P) -- 0.7500 0.1502 0.7500 Depolar (U) -- 0.8571 0.2611 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.06 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4434 1396.5215 1403.1376 Red. masses -- 1.2707 1.4487 2.0928 Frc consts -- 1.1115 1.6646 2.4276 IR Inten -- 20.3588 3.5356 2.1055 Raman Activ -- 3.2413 7.0419 2.6121 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.06 0.41 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.42 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6860 1423.5658 1583.0164 Red. masses -- 1.8758 1.3467 1.3353 Frc consts -- 2.2213 1.6080 1.9715 IR Inten -- 0.1062 0.0000 10.4221 Raman Activ -- 9.9386 8.8724 0.0176 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.05 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.03 0.20 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7658 1671.4628 1687.0883 Red. masses -- 1.1983 1.2691 1.5066 Frc consts -- 1.8068 2.0890 2.5266 IR Inten -- 0.0000 0.5768 0.0607 Raman Activ -- 9.3425 3.5415 23.4273 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.08 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.07 0.02 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.08 -0.02 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.08 0.28 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.10 -0.35 -0.05 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.08 0.28 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.10 -0.35 -0.05 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.07 -0.26 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.09 -0.33 0.05 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.09 -0.33 0.05 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.07 -0.26 31 32 33 A A A Frequencies -- 1687.1760 1747.5943 3302.0370 Red. masses -- 1.2402 2.8550 1.0708 Frc consts -- 2.0801 5.1373 6.8792 IR Inten -- 8.4667 0.0000 0.3719 Raman Activ -- 10.5338 22.2685 20.5932 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 -0.01 0.06 0.04 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.01 0.15 -0.32 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 0.01 -0.04 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 0.01 -0.04 0.00 -0.38 0.00 0.09 0.00 0.54 10 1 0.06 0.31 0.06 0.01 0.30 0.08 0.00 -0.01 0.19 11 1 -0.01 0.15 -0.32 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 -0.06 0.31 0.06 0.02 -0.30 -0.08 0.00 0.01 -0.19 13 1 0.01 -0.16 -0.34 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 -0.07 -0.33 0.06 -0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 0.07 -0.33 0.06 -0.01 0.30 -0.07 0.00 0.01 0.19 16 1 -0.01 -0.16 -0.34 -0.01 0.00 0.20 -0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8547 3307.3399 3308.9812 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8062 6.9703 6.9382 IR Inten -- 0.0001 27.4365 31.1180 Raman Activ -- 26.9751 77.4948 2.2650 Depolar (P) -- 0.7500 0.7019 0.7498 Depolar (U) -- 0.8571 0.8248 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.03 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.16 0.03 -0.16 -0.09 -0.03 0.16 0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.43 9 1 0.00 0.00 0.00 0.11 0.00 0.65 -0.07 0.00 -0.40 10 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 -0.02 0.35 11 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.16 -0.09 -0.03 -0.16 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 0.02 0.35 16 1 0.05 -0.26 0.16 -0.03 0.14 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4865 3324.6276 3379.7871 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9319 7.5045 IR Inten -- 30.9368 1.1021 0.0000 Raman Activ -- 0.2715 361.9585 23.5174 Depolar (P) -- 0.7495 0.0785 0.7500 Depolar (U) -- 0.8568 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 14 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8898 3396.8251 3403.6527 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5730 7.6029 IR Inten -- 1.5810 12.5632 40.1020 Raman Activ -- 36.0712 92.0469 97.7738 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94865 480.19378 758.26113 X 1.00000 -0.00017 -0.00001 Y 0.00017 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18037 0.11423 Rotational constants (GHZ): 4.53511 3.75836 2.38011 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.5 (Joules/Mol) 95.30199 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.48 568.59 635.75 660.79 (Kelvin) 661.58 711.09 1235.08 1245.09 1254.67 1274.82 1411.75 1561.40 1591.08 1610.40 1627.49 1669.96 1672.65 1709.56 1723.82 1753.07 2009.28 2018.80 2039.73 2048.19 2277.60 2301.70 2404.86 2427.34 2427.47 2514.40 4750.89 4752.07 4758.52 4760.88 4773.12 4783.39 4862.75 4868.66 4887.27 4897.09 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257767D-56 -56.588773 -130.300465 Total V=0 0.185347D+14 13.267984 30.550663 Vib (Bot) 0.647221D-69 -69.188948 -159.313440 Vib (Bot) 1 0.130385D+01 0.115228 0.265322 Vib (Bot) 2 0.472797D+00 -0.325325 -0.749089 Vib (Bot) 3 0.452596D+00 -0.344289 -0.792754 Vib (Bot) 4 0.390646D+00 -0.408217 -0.939954 Vib (Bot) 5 0.370569D+00 -0.431131 -0.992716 Vib (Bot) 6 0.369953D+00 -0.431854 -0.994381 Vib (Bot) 7 0.334240D+00 -0.475942 -1.095896 Vib (V=0) 0.465382D+01 0.667810 1.537688 Vib (V=0) 1 0.189643D+01 0.277938 0.639975 Vib (V=0) 2 0.118814D+01 0.074868 0.172389 Vib (V=0) 3 0.117442D+01 0.069824 0.160775 Vib (V=0) 4 0.113451D+01 0.054809 0.126202 Vib (V=0) 5 0.112235D+01 0.050129 0.115426 Vib (V=0) 6 0.112198D+01 0.049987 0.115099 Vib (V=0) 7 0.110143D+01 0.041956 0.096608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136263D+06 5.134378 11.822341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000792 0.000009154 0.000019191 2 6 -0.000033458 0.000035624 -0.000039818 3 6 0.000031922 -0.000060038 0.000017814 4 6 -0.000015561 0.000005537 0.000009730 5 6 0.000034207 -0.000000007 -0.000014392 6 6 -0.000019509 0.000002259 0.000013108 7 1 -0.000004384 -0.000005264 -0.000009989 8 1 0.000005053 -0.000016723 0.000010718 9 1 -0.000005675 0.000006953 -0.000012738 10 1 -0.000006174 -0.000006092 -0.000000871 11 1 -0.000000412 0.000006944 0.000001121 12 1 0.000003462 -0.000002513 0.000004515 13 1 0.000000389 0.000012642 0.000002633 14 1 -0.000002609 0.000004962 -0.000004427 15 1 0.000006741 0.000002728 0.000004025 16 1 0.000006799 0.000003833 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060038 RMS 0.000016452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037554 RMS 0.000008106 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03117 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05884 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07536 Eigenvalues --- 0.08519 0.08740 0.10153 0.13076 0.13196 Eigenvalues --- 0.14245 0.16300 0.22102 0.38563 0.38613 Eigenvalues --- 0.38964 0.39088 0.39275 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40265 0.48024 Eigenvalues --- 0.48506 0.577821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R1 R12 1 0.55522 -0.55521 -0.14998 0.14996 0.14995 R4 D10 D4 D23 D28 1 -0.14994 -0.11746 -0.11746 0.11745 0.11740 Angle between quadratic step and forces= 70.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024530 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.61047 0.00004 0.00000 0.00008 0.00008 2.61055 R5 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R6 4.04413 -0.00002 0.00000 -0.00015 -0.00015 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61061 0.00000 0.00000 -0.00006 -0.00006 2.61055 R10 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61051 0.00000 0.00000 0.00004 0.00004 2.61055 R13 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R14 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04433 0.00000 0.00000 -0.00035 -0.00035 4.04398 A1 2.08798 0.00001 0.00000 0.00011 0.00011 2.08810 A2 2.07450 0.00000 0.00000 -0.00011 -0.00011 2.07439 A3 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00165 A4 2.12377 0.00002 0.00000 0.00002 0.00002 2.12379 A5 2.04984 0.00000 0.00000 0.00005 0.00005 2.04989 A6 2.05006 -0.00003 0.00000 -0.00017 -0.00017 2.04989 A7 1.80441 -0.00001 0.00000 0.00001 0.00001 1.80442 A8 2.08819 0.00000 0.00000 -0.00009 -0.00009 2.08810 A9 2.07444 0.00000 0.00000 -0.00005 -0.00005 2.07439 A10 1.76388 0.00001 0.00000 0.00018 0.00018 1.76406 A11 1.59509 0.00001 0.00000 0.00003 0.00003 1.59512 A12 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A13 1.80443 0.00000 0.00000 -0.00002 -0.00002 1.80442 A14 1.59515 0.00000 0.00000 -0.00002 -0.00002 1.59512 A15 1.76416 0.00000 0.00000 -0.00010 -0.00010 1.76406 A16 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A17 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A18 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A19 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379 A20 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A21 2.05008 -0.00003 0.00000 -0.00019 -0.00019 2.04989 A22 2.07435 0.00000 0.00000 0.00004 0.00004 2.07439 A23 2.08817 0.00001 0.00000 -0.00007 -0.00007 2.08810 A24 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00165 A25 1.80438 -0.00001 0.00000 0.00004 0.00004 1.80442 A26 1.76421 0.00000 0.00000 -0.00015 -0.00015 1.76406 A27 1.59498 0.00000 0.00000 0.00014 0.00014 1.59512 A28 1.80439 -0.00001 0.00000 0.00003 0.00003 1.80442 A29 1.59500 0.00001 0.00000 0.00013 0.00013 1.59512 A30 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 D1 3.07191 -0.00001 0.00000 0.00003 0.00003 3.07194 D2 0.30343 0.00000 0.00000 0.00036 0.00036 0.30379 D3 -0.60097 0.00000 0.00000 -0.00002 -0.00002 -0.60100 D4 2.91373 0.00001 0.00000 0.00031 0.00031 2.91404 D5 -1.13034 0.00000 0.00000 0.00019 0.00019 -1.13015 D6 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07194 D7 0.60078 0.00000 0.00000 0.00022 0.00022 0.60100 D8 1.63810 0.00000 0.00000 -0.00009 -0.00009 1.63801 D9 -0.30351 -0.00001 0.00000 -0.00028 -0.00028 -0.30379 D10 -2.91397 0.00000 0.00000 -0.00007 -0.00007 -2.91404 D11 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D12 2.09686 0.00000 0.00000 -0.00017 -0.00017 2.09669 D13 -2.17047 0.00000 0.00000 -0.00023 -0.00023 -2.17070 D14 2.17096 0.00000 0.00000 -0.00026 -0.00026 2.17070 D15 -2.01561 0.00000 0.00000 -0.00019 -0.00019 -2.01580 D16 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D17 -2.09649 0.00000 0.00000 -0.00020 -0.00020 -2.09669 D18 0.00013 0.00001 0.00000 -0.00013 -0.00013 0.00000 D19 2.01598 0.00000 0.00000 -0.00018 -0.00018 2.01580 D20 1.13014 0.00000 0.00000 0.00001 0.00001 1.13015 D21 -1.63821 0.00000 0.00000 0.00020 0.00020 -1.63801 D22 -0.60102 0.00000 0.00000 0.00003 0.00003 -0.60100 D23 2.91382 0.00001 0.00000 0.00021 0.00021 2.91403 D24 3.07205 -0.00001 0.00000 -0.00011 -0.00011 3.07194 D25 0.30371 0.00000 0.00000 0.00008 0.00008 0.30379 D26 0.60053 0.00000 0.00000 0.00046 0.00046 0.60100 D27 -3.07224 0.00000 0.00000 0.00030 0.00030 -3.07194 D28 -2.91434 0.00000 0.00000 0.00031 0.00031 -2.91404 D29 -0.30393 0.00001 0.00000 0.00014 0.00014 -0.30379 D30 1.13001 0.00000 0.00000 0.00014 0.00014 1.13015 D31 -1.63847 0.00001 0.00000 0.00047 0.00047 -1.63801 D32 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D33 -2.09618 0.00000 0.00000 -0.00051 -0.00051 -2.09669 D34 2.17119 0.00000 0.00000 -0.00049 -0.00049 2.17070 D35 -2.17020 -0.00001 0.00000 -0.00050 -0.00050 -2.17070 D36 2.01638 0.00000 0.00000 -0.00058 -0.00058 2.01580 D37 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D38 2.09718 -0.00001 0.00000 -0.00049 -0.00049 2.09669 D39 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D40 -2.01524 0.00000 0.00000 -0.00056 -0.00056 -2.01580 D41 -1.13043 0.00000 0.00000 0.00028 0.00028 -1.13015 D42 1.63788 0.00000 0.00000 0.00013 0.00013 1.63801 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-2.664577D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1402 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6327 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8599 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6876 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6832 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4474 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4597 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3851 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6442 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8567 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0627 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.392 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6844 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3865 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3953 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0789 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8492 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6374 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6884 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6747 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4518 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4611 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8512 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6434 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6887 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3831 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0819 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3856 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.384 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3865 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0732 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0076 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3851 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4333 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9443 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7639 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0096 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4219 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8561 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3896 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9581 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0139 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1413 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3587 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3867 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4859 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0141 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1201 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0073 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5073 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.752 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8623 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4361 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9497 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0155 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4012 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4081 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0263 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9795 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4139 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7449 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8776 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0242 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1024 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.4 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3432 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5302 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0326 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1595 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0329 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4647 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7687 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-10|Freq|RHF|3-21G|C6H10|CSY07|16-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,-1.5678208034,1.8232842211,-0.7838550438|C,-0.700751204 6,1.7260349767,0.2871864803|C,0.460792852,0.9817978404,0.2150924131|C, -0.2491983455,-1.0220384982,-0.0307155823|C,-1.6230004962,-0.876650377 5,-0.0324114221|C,-2.2775467361,-0.1806963395,-1.0301801713|H,-2.49267 79957,2.3574736815,-0.6715133496|H,-1.0960854618,1.9354621694,1.266166 3379|H,-2.1361384653,-0.9994613026,0.9057745199|H,-1.8901215289,-0.222 6156919,-2.0312535255|H,-3.3393094114,-0.032842153,-0.9659286523|H,-1. 1636962035,1.8302439401,-1.779163727|H,1.078811974,0.8759505926,1.0869 758159|H,0.9904270765,0.9365222958,-0.7184147006|H,0.2632118922,-1.116 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 13:07:45 2010.