Entering Link 1 = C:\G09W\l1.exe PID= 864. 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 22-Mar-2010 ****************************************** %chk=C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\Transition state\boat ts opt freq qst2 mod.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,18=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 -0.6479 -0.76758 2.8067 C -0.36571 -1.09667 1.564 C 0.44638 -0.25282 0.6126 C -0.64141 0.08675 -0.44239 C -1.82056 -0.64251 0.153 C -2.90769 -0.06202 0.61499 H -1.24299 -1.39871 3.43889 H -0.73989 -2.02189 1.15931 H -1.72595 -1.71411 0.20309 H -3.03837 1.00416 0.58222 H -3.71388 -0.6272 1.04249 H -0.29249 0.1468 3.24541 H 1.27009 -0.80003 0.16485 H 0.85632 0.63508 1.08195 H -0.80846 1.15477 -0.53259 H -0.36751 -0.28878 -1.42341 ------------ boat ts qst2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65206 0.09008 -0.45273 C -1.83121 -0.63918 0.14266 C -2.91834 -0.05869 0.60466 C -0.65855 -0.76425 2.79636 C -0.37637 -1.09335 1.55366 C 0.43572 -0.2495 0.60227 H -0.37817 -0.28545 -1.43374 H -1.7366 -1.71078 0.19275 H -0.75054 -2.01856 1.14898 H 0.84566 0.6384 1.07162 H 1.25943 -0.7967 0.15452 H -0.81912 1.1581 -0.54293 H -3.72454 -0.62387 1.03215 H -3.04903 1.00748 0.57188 H -0.30315 0.15013 3.23508 H -1.25365 -1.39538 3.42856 Iteration 1 RMS(Cart)= 0.08482893 RMS(Int)= 0.22002701 Iteration 2 RMS(Cart)= 0.05233852 RMS(Int)= 0.15823666 Iteration 3 RMS(Cart)= 0.05585322 RMS(Int)= 0.10821259 Iteration 4 RMS(Cart)= 0.05796146 RMS(Int)= 0.06621200 Iteration 5 RMS(Cart)= 0.05010857 RMS(Int)= 0.03192283 Iteration 6 RMS(Cart)= 0.03664490 RMS(Int)= 0.01694272 Iteration 7 RMS(Cart)= 0.00063882 RMS(Int)= 0.01693877 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.01693877 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01693877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5089 1.3162 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3895 1.5529 3.2262 estimate D2E/DX2 ! ! R7 R(3,13) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3162 1.5089 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R16 R(1,6) 2.3895 3.2262 1.5529 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.4523 121.8675 112.7411 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.4341 121.8235 112.8496 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5859 116.3088 107.7166 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.769 124.8129 124.8085 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6137 119.6784 115.5069 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6097 115.5007 119.6766 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.1871 100.0 64.1152 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.4516 112.7401 121.8674 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.4354 112.8513 121.824 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7903 111.1939 98.0697 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.0928 112.3132 108.8369 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5857 107.7168 116.3083 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.1868 100.0 64.114 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.0929 112.3124 108.8387 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7912 111.1958 98.0694 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4341 112.8496 121.8235 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.4523 112.7411 121.8675 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5859 107.7166 116.3088 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.769 124.8085 124.8129 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6137 115.5069 119.6784 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6097 119.6766 115.5007 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4354 121.824 112.8513 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.4516 121.8674 112.7401 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5857 116.3083 107.7168 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.1868 64.114 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7912 98.0694 111.1958 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.0929 108.8387 112.3124 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.1871 64.1152 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.0928 108.8369 112.3132 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7903 98.0697 111.1939 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -153.3483 179.0982 -127.1717 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.6792 0.1775 53.8671 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.5018 -1.0926 -4.8496 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.5257 179.9867 176.1893 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.2073 -114.6678 -95.8727 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 153.3473 127.1713 -179.0999 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.4999 4.8483 1.0904 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.7652 64.2933 83.0481 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.6803 -53.8676 -0.1791 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.5276 -176.1906 -179.9888 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0012 0.0 0.0032 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.5546 119.9059 116.9858 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.5416 -119.3006 -121.5914 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.5434 119.2986 121.5975 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -121.9032 -120.7955 -121.4199 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0005 -0.002 0.0029 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.5537 -119.9083 -116.9808 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -0.0002 -0.0024 0.0018 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 121.9035 120.7911 121.4246 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.2053 114.6648 95.8722 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.7671 -64.2963 -83.0485 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.5018 -4.8496 -1.0926 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.5257 176.1893 179.9867 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -153.3483 -127.1717 179.0982 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.6792 53.8671 0.1775 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.4999 1.0904 4.8483 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 153.3473 -179.0999 127.1713 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.5276 -179.9888 -176.1906 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.6803 -0.1791 -53.8676 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.2053 95.8722 114.6648 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.7671 -83.0485 -64.2963 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0012 0.0032 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5537 -116.9808 -119.9083 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.5434 121.5975 119.2986 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.5416 -121.5914 -119.3006 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 121.9035 121.4246 120.7911 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0005 0.0029 -0.002 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.5546 116.9858 119.9059 estimate D2E/DX2 ! ! D39 D(12,1,6,10) -0.0002 0.0018 -0.0024 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.9032 -121.4199 -120.7955 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.2073 -95.8727 -114.6678 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.7652 83.0481 64.2933 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.016894 -0.620027 2.618915 2 6 0 -0.321883 -1.070398 1.474663 3 6 0 0.755221 -0.388629 0.866189 4 6 0 -0.918575 0.133909 -0.757167 5 6 0 -1.726676 -0.631813 0.112218 6 6 0 -2.690684 -0.097423 0.995575 7 1 0 -1.505561 -1.324537 3.274750 8 1 0 -0.647055 -1.992897 1.024052 9 1 0 -1.586590 -1.699599 0.112975 10 1 0 -2.883791 0.964864 0.990669 11 1 0 -3.539839 -0.689370 1.301794 12 1 0 -0.690359 0.280012 3.117984 13 1 0 1.498775 -0.932250 0.303303 14 1 0 1.131419 0.517916 1.316100 15 1 0 -1.062022 1.202677 -0.811236 16 1 0 -0.535513 -0.297182 -1.669675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412511 0.000000 3 C 2.503195 1.412516 0.000000 4 C 3.460638 2.605275 2.389544 0.000000 5 C 2.605275 2.005506 2.605268 1.412511 0.000000 6 C 2.389544 2.605268 3.460606 2.503195 1.412516 7 H 1.079467 2.169330 3.433398 4.327582 3.245052 8 H 2.136619 1.076936 2.136580 2.787429 1.962032 9 H 2.787429 1.962032 2.787481 2.136619 1.076936 10 H 2.940811 3.307554 3.884565 2.758168 2.158696 11 H 2.846905 3.245043 4.327555 3.433385 2.169323 12 H 1.079707 2.158677 2.758145 3.884613 3.307568 13 H 3.433385 2.169323 1.079462 2.846905 3.245043 14 H 2.758168 2.158696 1.079707 2.940811 3.307554 15 H 3.884613 3.307568 2.940812 1.079707 2.158677 16 H 4.327582 3.245052 2.846922 1.079467 2.169330 6 7 8 9 10 6 C 0.000000 7 H 2.846922 0.000000 8 H 2.787481 2.499876 0.000000 9 H 2.136580 3.184973 1.341197 0.000000 10 H 1.079707 3.515380 3.708429 3.090702 0.000000 11 H 1.079462 2.904183 3.185047 2.499807 1.806568 12 H 2.940812 1.806574 3.090719 3.708392 3.131395 13 H 4.327555 4.243750 2.499807 3.185047 4.824769 14 H 3.884565 3.766245 3.090702 3.708429 4.053095 15 H 2.758145 4.824812 3.708392 3.090719 2.573375 16 H 3.433398 5.142353 3.184973 2.499876 3.766245 11 12 13 14 15 11 H 0.000000 12 H 3.515365 0.000000 13 H 5.142334 3.766207 0.000000 14 H 4.824769 2.573375 1.806568 0.000000 15 H 3.766207 4.053173 3.515365 3.131395 0.000000 16 H 4.243750 4.824812 2.904183 3.515380 1.806574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496270 1.657625 -0.197739 2 6 0 0.496270 0.871338 0.428204 3 6 0 1.678864 0.418764 -0.197774 4 6 0 0.496270 -1.657625 -0.197739 5 6 0 -0.496270 -0.871338 0.428204 6 6 0 -1.678864 -0.418764 -0.197774 7 1 0 -1.125145 2.311925 0.386774 8 1 0 0.331927 0.582690 1.452638 9 1 0 -0.331927 -0.582690 1.452638 10 1 0 -1.892923 -0.723698 -1.211165 11 1 0 -2.562441 -0.211656 0.386723 12 1 0 -0.343179 1.997318 -1.211119 13 1 0 2.562441 0.211656 0.386723 14 1 0 1.892923 0.723698 -1.211165 15 1 0 0.343179 -1.997318 -1.211119 16 1 0 1.125145 -2.311925 0.386774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3171958 3.9180898 2.3843504 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.5770913031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.442806257 A.U. after 11 cycles Convg = 0.3568D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17340 -11.17234 -11.17150 -11.17108 -11.17058 Alpha occ. eigenvalues -- -11.17031 -1.10980 -1.01756 -0.92857 -0.87977 Alpha occ. eigenvalues -- -0.81919 -0.71518 -0.66627 -0.61344 -0.60487 Alpha occ. eigenvalues -- -0.56937 -0.53891 -0.53812 -0.51160 -0.49307 Alpha occ. eigenvalues -- -0.45417 -0.27058 -0.24891 Alpha virt. eigenvalues -- 0.10723 0.11349 0.24323 0.29530 0.31164 Alpha virt. eigenvalues -- 0.31968 0.34949 0.35067 0.36365 0.36567 Alpha virt. eigenvalues -- 0.37151 0.39874 0.48490 0.50256 0.54408 Alpha virt. eigenvalues -- 0.57973 0.62470 0.82477 0.85915 0.95256 Alpha virt. eigenvalues -- 0.96754 0.98255 1.02408 1.02928 1.03737 Alpha virt. eigenvalues -- 1.04897 1.06993 1.10982 1.16309 1.23467 Alpha virt. eigenvalues -- 1.25115 1.25135 1.26114 1.31592 1.32218 Alpha virt. eigenvalues -- 1.36003 1.36205 1.36923 1.37622 1.38153 Alpha virt. eigenvalues -- 1.45307 1.45421 1.60306 1.62377 1.77642 Alpha virt. eigenvalues -- 1.78653 1.79180 2.06665 2.13631 2.38488 Alpha virt. eigenvalues -- 3.02249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268611 0.469840 -0.075097 -0.004828 -0.061394 0.032019 2 C 0.469840 5.846474 0.469837 -0.061394 -0.501799 -0.061391 3 C -0.075097 0.469837 5.268616 0.032019 -0.061391 -0.004828 4 C -0.004828 -0.061394 0.032019 5.268611 0.469840 -0.075097 5 C -0.061394 -0.501799 -0.061391 0.469840 5.846474 0.469837 6 C 0.032019 -0.061391 -0.004828 -0.075097 0.469837 5.268616 7 H 0.391520 -0.048744 0.002046 -0.000019 0.000564 -0.001844 8 H -0.044257 0.419894 -0.044265 0.001593 -0.038629 0.001594 9 H 0.001593 -0.038629 0.001594 -0.044257 0.419894 -0.044265 10 H -0.001026 0.001205 0.000146 0.000211 -0.052640 0.395340 11 H -0.001844 0.000563 -0.000019 0.002046 -0.048745 0.391521 12 H 0.395341 -0.052642 0.000211 0.000146 0.001205 -0.001026 13 H 0.002046 -0.048745 0.391521 -0.001844 0.000563 -0.000019 14 H 0.000211 -0.052640 0.395340 -0.001026 0.001205 0.000146 15 H 0.000146 0.001205 -0.001026 0.395341 -0.052642 0.000211 16 H -0.000019 0.000564 -0.001844 0.391520 -0.048744 0.002046 7 8 9 10 11 12 1 C 0.391520 -0.044257 0.001593 -0.001026 -0.001844 0.395341 2 C -0.048744 0.419894 -0.038629 0.001205 0.000563 -0.052642 3 C 0.002046 -0.044265 0.001594 0.000146 -0.000019 0.000211 4 C -0.000019 0.001593 -0.044257 0.000211 0.002046 0.000146 5 C 0.000564 -0.038629 0.419894 -0.052640 -0.048745 0.001205 6 C -0.001844 0.001594 -0.044265 0.395340 0.391521 -0.001026 7 H 0.468065 -0.001322 0.000112 0.000005 -0.000129 -0.025691 8 H -0.001322 0.482027 -0.020274 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020274 0.482027 0.002058 -0.001322 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470243 -0.025691 -0.000146 11 H -0.000129 0.000112 -0.001322 -0.025691 0.468064 0.000005 12 H -0.025691 0.002058 -0.000068 -0.000146 0.000005 0.470240 13 H -0.000051 -0.001322 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002058 -0.000068 -0.000015 0.000001 0.001568 15 H 0.000001 -0.000068 0.002058 0.001568 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001322 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002046 0.000211 0.000146 -0.000019 2 C -0.048745 -0.052640 0.001205 0.000564 3 C 0.391521 0.395340 -0.001026 -0.001844 4 C -0.001844 -0.001026 0.395341 0.391520 5 C 0.000563 0.001205 -0.052642 -0.048744 6 C -0.000019 0.000146 0.000211 0.002046 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001322 0.002058 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001322 10 H 0.000001 -0.000015 0.001568 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001568 -0.000015 0.000001 13 H 0.468064 -0.025691 0.000005 -0.000129 14 H -0.025691 0.470243 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470240 -0.025691 16 H -0.000129 0.000005 -0.025691 0.468065 Mulliken atomic charges: 1 1 C -0.372861 2 C -0.343597 3 C -0.372859 4 C -0.372861 5 C -0.343597 6 C -0.372859 7 H 0.215478 8 H 0.240758 9 H 0.240758 10 H 0.208799 11 H 0.215479 12 H 0.208802 13 H 0.215479 14 H 0.208799 15 H 0.208802 16 H 0.215478 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051420 2 C -0.102839 3 C 0.051419 4 C 0.051420 5 C -0.102839 6 C 0.051419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.0809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3221 Tot= 0.3221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3971 YY= -41.6179 ZZ= -36.6164 XY= -2.7153 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4800 YY= -2.7407 ZZ= 2.2608 XY= -2.7153 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1960 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7648 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.7927 XYZ= -3.8420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.7115 YYYY= -371.3536 ZZZZ= -91.0948 XXXY= -5.2722 XXXZ= 0.0000 YYYX= -30.6732 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.9315 XXZZ= -72.3447 YYZZ= -73.9751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3737 N-N= 2.285770913031D+02 E-N=-9.951078754563D+02 KE= 2.310852196922D+02 Symmetry A KE= 1.137379612529D+02 Symmetry B KE= 1.173472584392D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.033515616 -0.013007955 -0.027154399 2 6 0.116789367 -0.007075620 0.117136027 3 6 -0.025299058 -0.020684695 0.031017837 4 6 -0.036328746 -0.017242542 0.020317032 5 6 -0.111478438 0.064185760 -0.104227710 6 6 0.022486313 -0.009561657 -0.037854267 7 1 -0.009723080 0.002150861 -0.012635159 8 1 0.037975558 -0.004020852 0.037869595 9 1 -0.036559207 0.019251335 -0.034427126 10 1 0.007252425 -0.002735762 0.002360383 11 1 0.012499529 -0.004790364 0.008921636 12 1 -0.002950779 0.000449896 -0.007532996 13 1 -0.012782349 0.001749106 -0.009609036 14 1 -0.007520565 -0.000147639 -0.003012104 15 1 0.002682755 -0.003332041 0.006881560 16 1 0.009440658 -0.005187833 0.011948727 ------------------------------------------------------------------- Cartesian Forces: Max 0.117136027 RMS 0.038194599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092796320 RMS 0.031517872 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 -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.00752 0.01824 0.01923 0.01924 0.03319 Eigenvalues --- 0.03363 0.03886 0.04295 0.05202 0.05208 Eigenvalues --- 0.05216 0.05345 0.05609 0.06105 0.07399 Eigenvalues --- 0.07699 0.07753 0.08067 0.08207 0.08695 Eigenvalues --- 0.08727 0.10220 0.10328 0.12362 0.15989 Eigenvalues --- 0.15997 0.17491 0.21968 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.38857 0.41380 Eigenvalues --- 0.42741 0.436081000.000001000.000001000.00000 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: D18 D39 D15 D40 D36 1 0.22599 0.22599 0.22152 0.22152 0.22152 D19 D16 D37 D38 D12 1 0.22152 0.21706 0.21706 0.19906 0.19906 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06610 0.06610 0.00000 0.05609 2 R2 0.00416 0.00416 0.00000 0.01824 3 R3 0.00345 0.00345 -0.02508 0.01923 4 R4 -0.06610 -0.06610 0.00000 0.01924 5 R5 0.00000 0.00000 0.00000 0.03319 6 R6 0.57358 0.57358 0.06445 0.03363 7 R7 -0.00416 -0.00416 0.00000 0.03886 8 R8 -0.00345 -0.00345 0.06562 0.04295 9 R9 -0.06610 -0.06610 0.00000 0.05202 10 R10 -0.00345 -0.00345 0.01080 0.05208 11 R11 -0.00416 -0.00416 -0.00001 0.05216 12 R12 0.06610 0.06610 0.00000 0.05345 13 R13 0.00000 0.00000 0.00000 0.00752 14 R14 0.00345 0.00345 0.00000 0.06105 15 R15 0.00416 0.00416 0.00000 0.07399 16 R16 -0.57358 -0.57358 -0.00269 0.07699 17 A1 -0.02827 -0.02827 0.00000 0.07753 18 A2 -0.02761 -0.02761 0.00000 0.08067 19 A3 -0.02608 -0.02608 -0.00546 0.08207 20 A4 -0.00001 -0.00001 0.00000 0.08695 21 A5 -0.01313 -0.01313 0.00000 0.08727 22 A6 0.01314 0.01314 0.00000 0.10220 23 A7 -0.11184 -0.11184 -0.07540 0.10328 24 A8 0.02827 0.02827 0.00000 0.12362 25 A9 0.02760 0.02760 0.00000 0.15989 26 A10 -0.04188 -0.04188 0.00000 0.15997 27 A11 -0.00831 -0.00831 0.00000 0.17491 28 A12 0.02608 0.02608 0.04941 0.21968 29 A13 -0.11185 -0.11185 0.00000 0.36028 30 A14 -0.00830 -0.00830 -0.00283 0.36030 31 A15 -0.04188 -0.04188 0.00000 0.36030 32 A16 0.02761 0.02761 -0.00283 0.36030 33 A17 0.02827 0.02827 0.00000 0.36057 34 A18 0.02608 0.02608 -0.00331 0.36059 35 A19 0.00001 0.00001 0.00000 0.36059 36 A20 0.01313 0.01313 -0.00331 0.36059 37 A21 -0.01314 -0.01314 -0.00002 0.36367 38 A22 -0.02760 -0.02760 -0.01688 0.36367 39 A23 -0.02827 -0.02827 0.00000 0.38857 40 A24 -0.02608 -0.02608 -0.00001 0.41380 41 A25 0.11185 0.11185 0.00000 0.42741 42 A26 0.04188 0.04188 -0.06452 0.43608 43 A27 0.00830 0.00830 0.000001000.00000 44 A28 0.11184 0.11184 0.000001000.00000 45 A29 0.00831 0.00831 0.000001000.00000 46 A30 0.04188 0.04188 0.000001000.00000 47 D1 0.16963 0.16963 0.000001000.00000 48 D2 0.16950 0.16950 0.000001000.00000 49 D3 -0.01324 -0.01324 0.000001000.00000 50 D4 -0.01336 -0.01336 0.000001000.00000 51 D5 0.05647 0.05647 0.000001000.00000 52 D6 0.16962 0.16962 0.000001000.00000 53 D7 -0.01324 -0.01324 0.000001000.00000 54 D8 0.05634 0.05634 0.000001000.00000 55 D9 0.16950 0.16950 0.000001000.00000 56 D10 -0.01336 -0.01336 0.000001000.00000 57 D11 0.00001 0.00001 0.000001000.00000 58 D12 -0.00916 -0.00916 0.000001000.00000 59 D13 -0.00702 -0.00702 0.000001000.00000 60 D14 0.00705 0.00705 0.000001000.00000 61 D15 -0.00212 -0.00212 0.000001000.00000 62 D16 0.00002 0.00002 0.000001000.00000 63 D17 0.00918 0.00918 0.000001000.00000 64 D18 0.00001 0.00001 0.000001000.00000 65 D19 0.00215 0.00215 0.000001000.00000 66 D20 -0.05646 -0.05646 0.000001000.00000 67 D21 -0.05633 -0.05633 0.000001000.00000 68 D22 0.01324 0.01324 0.000001000.00000 69 D23 0.01336 0.01336 0.000001000.00000 70 D24 -0.16963 -0.16963 0.000001000.00000 71 D25 -0.16950 -0.16950 0.000001000.00000 72 D26 0.01324 0.01324 0.000001000.00000 73 D27 -0.16962 -0.16962 0.000001000.00000 74 D28 0.01336 0.01336 0.000001000.00000 75 D29 -0.16950 -0.16950 0.000001000.00000 76 D30 0.05646 0.05646 0.000001000.00000 77 D31 0.05633 0.05633 0.000001000.00000 78 D32 -0.00001 -0.00001 0.000001000.00000 79 D33 -0.00918 -0.00918 0.000001000.00000 80 D34 -0.00705 -0.00705 0.000001000.00000 81 D35 0.00702 0.00702 0.000001000.00000 82 D36 -0.00215 -0.00215 0.000001000.00000 83 D37 -0.00002 -0.00002 0.000001000.00000 84 D38 0.00916 0.00916 0.000001000.00000 85 D39 -0.00001 -0.00001 0.000001000.00000 86 D40 0.00212 0.00212 0.000001000.00000 87 D41 -0.05647 -0.05647 0.000001000.00000 88 D42 -0.05634 -0.05634 0.000001000.00000 RFO step: Lambda0=5.608643171D-02 Lambda=-1.07015216D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05228340 RMS(Int)= 0.00114423 Iteration 2 RMS(Cart)= 0.00152746 RMS(Int)= 0.00023674 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00023674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023674 ClnCor: largest displacement from symmetrization is 4.17D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66926 -0.06452 0.00000 -0.02322 -0.02322 2.64604 R2 2.03990 -0.00468 0.00000 -0.00195 -0.00195 2.03795 R3 2.04035 -0.00400 0.00000 -0.00166 -0.00166 2.03869 R4 2.66927 -0.06452 0.00000 -0.02227 -0.02227 2.64700 R5 2.03511 -0.02387 0.00000 -0.00971 -0.00971 2.02541 R6 4.51558 0.09280 0.00000 0.11435 0.11846 4.63405 R7 2.03989 -0.00467 0.00000 -0.00188 -0.00098 2.03891 R8 2.04035 -0.00400 0.00000 -0.00161 -0.00088 2.03947 R9 2.66926 -0.06452 0.00000 -0.02227 -0.02322 2.64604 R10 2.04035 -0.00400 0.00000 -0.00161 -0.00166 2.03869 R11 2.03990 -0.00468 0.00000 -0.00189 -0.00195 2.03795 R12 2.66927 -0.06452 0.00000 -0.02322 -0.02227 2.64700 R13 2.03511 -0.02387 0.00000 -0.00971 -0.00971 2.02541 R14 2.04035 -0.00400 0.00000 -0.00166 -0.00088 2.03947 R15 2.03989 -0.00467 0.00000 -0.00194 -0.00098 2.03891 R16 4.51558 0.09280 0.00000 0.12258 0.11846 4.63405 A1 2.10229 -0.00504 0.00000 -0.00375 -0.00410 2.09819 A2 2.08452 -0.00778 0.00000 -0.00612 -0.00556 2.07896 A3 1.98245 0.01070 0.00000 0.00652 0.00636 1.98881 A4 2.17763 0.04546 0.00000 0.02174 0.02172 2.19935 A5 2.05275 -0.02293 0.00000 -0.01101 -0.01119 2.04156 A6 2.05268 -0.02292 0.00000 -0.01119 -0.01138 2.04130 A7 1.43443 0.03925 0.00000 0.04016 0.03963 1.47407 A8 2.10228 -0.00504 0.00000 -0.00416 -0.00479 2.09749 A9 2.08454 -0.00778 0.00000 -0.00652 -0.00639 2.07815 A10 1.81148 0.01083 0.00000 0.00839 0.00997 1.82146 A11 1.92148 -0.04777 0.00000 -0.04059 -0.03856 1.88292 A12 1.98244 0.01070 0.00000 0.00615 0.00504 1.98749 A13 1.43443 0.03925 0.00000 0.04016 0.03828 1.47271 A14 1.92148 -0.04777 0.00000 -0.04059 -0.04078 1.88071 A15 1.81150 0.01082 0.00000 0.00839 0.00798 1.81948 A16 2.08452 -0.00778 0.00000 -0.00652 -0.00556 2.07896 A17 2.10229 -0.00504 0.00000 -0.00416 -0.00410 2.09819 A18 1.98245 0.01070 0.00000 0.00615 0.00636 1.98881 A19 2.17763 0.04546 0.00000 0.02174 0.02172 2.19935 A20 2.05275 -0.02293 0.00000 -0.01120 -0.01119 2.04156 A21 2.05268 -0.02292 0.00000 -0.01100 -0.01138 2.04130 A22 2.08454 -0.00778 0.00000 -0.00612 -0.00639 2.07815 A23 2.10228 -0.00504 0.00000 -0.00375 -0.00479 2.09749 A24 1.98244 0.01070 0.00000 0.00652 0.00504 1.98749 A25 1.43443 0.03925 0.00000 0.03856 0.03828 1.47271 A26 1.81150 0.01082 0.00000 0.00779 0.00798 1.81948 A27 1.92148 -0.04777 0.00000 -0.04071 -0.04078 1.88071 A28 1.43443 0.03925 0.00000 0.03856 0.03963 1.47407 A29 1.92148 -0.04777 0.00000 -0.04071 -0.03856 1.88292 A30 1.81148 0.01083 0.00000 0.00779 0.00997 1.82146 D1 -2.67643 -0.02905 0.00000 -0.04148 -0.04166 -2.71809 D2 0.48309 -0.00236 0.00000 -0.01038 -0.01045 0.47264 D3 -0.06112 -0.03047 0.00000 -0.04676 -0.04678 -0.10790 D4 3.09841 -0.00378 0.00000 -0.01566 -0.01557 3.08284 D5 -1.83621 0.06417 0.00000 0.07184 0.07191 -1.76431 D6 2.67641 0.02905 0.00000 0.03904 0.03769 2.71410 D7 0.06108 0.03047 0.00000 0.04695 0.04910 0.11018 D8 1.28745 0.03748 0.00000 0.04075 0.04071 1.32815 D9 -0.48311 0.00236 0.00000 0.00795 0.00649 -0.47662 D10 -3.09844 0.00378 0.00000 0.01586 0.01790 -3.08054 D11 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00004 D12 2.06917 0.00307 0.00000 0.00504 0.00437 2.07354 D13 -2.08639 -0.00263 0.00000 -0.00377 -0.00432 -2.09071 D14 2.08643 0.00263 0.00000 0.00377 0.00388 2.09030 D15 -2.12761 0.00570 0.00000 0.00881 0.00831 -2.11931 D16 0.00001 0.00000 0.00000 0.00000 -0.00038 -0.00037 D17 -2.06915 -0.00307 0.00000 -0.00504 -0.00419 -2.07334 D18 0.00000 0.00000 0.00000 0.00000 0.00024 0.00024 D19 2.12762 -0.00570 0.00000 -0.00881 -0.00844 2.11917 D20 1.83618 -0.06417 0.00000 -0.07183 -0.07282 1.76336 D21 -1.28748 -0.03748 0.00000 -0.04074 -0.04161 -1.32909 D22 -0.06112 -0.03047 0.00000 -0.04695 -0.04678 -0.10790 D23 3.09841 -0.00378 0.00000 -0.01585 -0.01557 3.08284 D24 -2.67643 -0.02905 0.00000 -0.03904 -0.04166 -2.71809 D25 0.48309 -0.00236 0.00000 -0.00795 -0.01045 0.47264 D26 0.06108 0.03047 0.00000 0.04676 0.04910 0.11018 D27 2.67641 0.02905 0.00000 0.04148 0.03769 2.71410 D28 -3.09844 0.00378 0.00000 0.01566 0.01790 -3.08054 D29 -0.48311 0.00236 0.00000 0.01038 0.00649 -0.47662 D30 1.83618 -0.06417 0.00000 -0.07264 -0.07282 1.76336 D31 -1.28748 -0.03748 0.00000 -0.04155 -0.04161 -1.32909 D32 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00004 D33 -2.06915 -0.00307 0.00000 -0.00491 -0.00419 -2.07334 D34 2.08643 0.00263 0.00000 0.00387 0.00388 2.09030 D35 -2.08639 -0.00263 0.00000 -0.00387 -0.00432 -2.09071 D36 2.12762 -0.00570 0.00000 -0.00878 -0.00844 2.11917 D37 0.00001 0.00000 0.00000 0.00000 -0.00038 -0.00037 D38 2.06917 0.00307 0.00000 0.00491 0.00437 2.07354 D39 0.00000 0.00000 0.00000 0.00000 0.00024 0.00024 D40 -2.12761 0.00570 0.00000 0.00878 0.00831 -2.11931 D41 -1.83621 0.06417 0.00000 0.07265 0.07191 -1.76431 D42 1.28745 0.03748 0.00000 0.04155 0.04071 1.32815 Item Value Threshold Converged? Maximum Force 0.092796 0.000450 NO RMS Force 0.031518 0.000300 NO Maximum Displacement 0.191951 0.001800 NO RMS Displacement 0.052671 0.001200 NO Predicted change in Energy=-7.880163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991866 -0.630804 2.637382 2 6 0 -0.260902 -1.088467 1.534266 3 6 0 0.773523 -0.399363 0.888395 4 6 0 -0.944354 0.136616 -0.777458 5 6 0 -1.787469 -0.611718 0.053073 6 6 0 -2.709690 -0.094263 0.971656 7 1 0 -1.473605 -1.333455 3.298621 8 1 0 -0.547352 -2.034506 1.119889 9 1 0 -1.688166 -1.678138 0.012585 10 1 0 -2.878744 0.971245 1.001310 11 1 0 -3.564696 -0.680554 1.270568 12 1 0 -0.698437 0.290495 3.115894 13 1 0 1.523534 -0.942109 0.334293 14 1 0 1.127995 0.529003 1.309407 15 1 0 -1.052319 1.209668 -0.805196 16 1 0 -0.567566 -0.289304 -1.693782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400224 0.000000 3 C 2.495820 1.400731 0.000000 4 C 3.500332 2.704072 2.452232 0.000000 5 C 2.704072 2.179823 2.702136 1.400224 0.000000 6 C 2.452232 2.702136 3.497541 2.495820 1.400731 7 H 1.078437 2.154905 3.425098 4.365276 3.339610 8 H 2.114416 1.071799 2.114708 2.910551 2.168020 9 H 2.910551 2.168020 2.908990 2.114416 1.071799 10 H 2.967087 3.373359 3.902611 2.757260 2.143783 11 H 2.913780 3.339309 4.364089 3.424671 2.155358 12 H 1.078826 2.143482 2.757593 3.904144 3.373551 13 H 3.424671 2.155358 1.078944 2.913780 3.339309 14 H 2.757260 2.143783 1.079243 2.967087 3.373359 15 H 3.904144 3.373551 2.964951 1.078826 2.143482 16 H 4.365276 3.339610 2.911747 1.078437 2.154905 6 7 8 9 10 6 C 0.000000 7 H 2.911747 0.000000 8 H 2.908990 2.469067 0.000000 9 H 2.114708 3.311024 1.629287 0.000000 10 H 1.079243 3.544530 3.805783 3.068270 0.000000 11 H 1.078944 2.985287 3.310627 2.469628 1.808721 12 H 2.964951 1.808725 3.067978 3.805996 3.112656 13 H 4.364089 4.233585 2.469628 3.310627 4.846224 14 H 3.902611 3.767498 3.068270 3.805783 4.042828 15 H 2.757593 4.846264 3.805996 3.067978 2.579948 16 H 3.425098 5.180275 3.311024 2.469067 3.767498 11 12 13 14 15 11 H 0.000000 12 H 3.544518 0.000000 13 H 5.180262 3.767462 0.000000 14 H 4.846224 2.579948 1.808721 0.000000 15 H 3.767462 4.042902 3.544518 3.112656 0.000000 16 H 4.233585 4.846264 2.985287 3.544530 1.808725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516638 1.672174 0.195130 2 6 0 -0.516638 0.959684 -0.425617 3 6 0 -1.679676 0.486711 0.195419 4 6 0 -0.516638 -1.672174 0.195130 5 6 0 0.516638 -0.959684 -0.425617 6 6 0 1.679676 -0.486711 0.195419 7 1 0 1.155833 2.317943 -0.385765 8 1 0 -0.386029 0.717374 -1.461465 9 1 0 0.386029 -0.717374 -1.461465 10 1 0 1.873718 -0.758482 1.221700 11 1 0 2.571471 -0.310347 -0.385716 12 1 0 0.397684 1.981946 1.221657 13 1 0 -2.571471 0.310347 -0.385716 14 1 0 -1.873718 0.758482 1.221700 15 1 0 -0.397684 -1.981946 1.221657 16 1 0 -1.155833 -2.317943 -0.385765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3336126 3.6660801 2.2942990 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 225.9608728203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.504098779 A.U. after 12 cycles Convg = 0.2839D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.024197359 -0.006460412 -0.023933061 2 6 0.074035387 -0.000254826 0.074439020 3 6 -0.022473318 -0.012815641 0.023110747 4 6 -0.025885659 -0.011694425 0.019829615 5 6 -0.069918890 0.044520852 -0.064433793 6 6 0.020774089 -0.005456715 -0.027240756 7 1 -0.009618685 0.002119633 -0.011476968 8 1 0.016716212 -0.004649087 0.016306029 9 1 -0.016612489 0.005764457 -0.016053928 10 1 0.005755890 -0.002447282 0.003302981 11 1 0.011726016 -0.004348592 0.008933502 12 1 -0.003630858 0.000667241 -0.005755106 13 1 -0.011943457 0.002010381 -0.009461996 14 1 -0.005960434 0.000247752 -0.003800130 15 1 0.003460406 -0.002500164 0.005340820 16 1 0.009378431 -0.004703171 0.010893024 ------------------------------------------------------------------- Cartesian Forces: Max 0.074439020 RMS 0.024626011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043764805 RMS 0.017638811 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 --- 0.00706 0.01833 0.01927 0.02070 0.03285 Eigenvalues --- 0.03565 0.04187 0.05401 0.05440 0.05463 Eigenvalues --- 0.05557 0.05622 0.06124 0.07324 0.07336 Eigenvalues --- 0.07859 0.07877 0.07915 0.08382 0.08404 Eigenvalues --- 0.08519 0.10252 0.12230 0.15974 0.15981 Eigenvalues --- 0.17302 0.17653 0.34170 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36059 Eigenvalues --- 0.36059 0.36367 0.39108 0.40773 0.41492 Eigenvalues --- 0.42826 0.560761000.000001000.000001000.00000 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: D18 D39 D40 D15 D19 1 0.22528 0.22528 0.22108 0.22108 0.22107 D36 D16 D37 D38 D12 1 0.22107 0.21687 0.21687 0.20256 0.20256 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06609 0.06609 0.00000 0.05622 2 R2 0.00416 0.00416 0.00000 0.01833 3 R3 0.00345 0.00345 0.00000 0.01927 4 R4 -0.06616 -0.06616 0.00300 0.02070 5 R5 0.00000 0.00000 0.00000 0.03285 6 R6 0.57449 0.57449 -0.01418 0.03565 7 R7 -0.00416 -0.00416 0.00016 0.04187 8 R8 -0.00345 -0.00345 -0.01250 0.05401 9 R9 -0.06609 -0.06609 -0.00617 0.05440 10 R10 -0.00345 -0.00345 0.00000 0.05463 11 R11 -0.00416 -0.00416 0.00000 0.05557 12 R12 0.06616 0.06616 -0.00001 0.00706 13 R13 0.00000 0.00000 0.00000 0.06124 14 R14 0.00345 0.00345 0.00237 0.07324 15 R15 0.00416 0.00416 0.00343 0.07336 16 R16 -0.57449 -0.57449 -0.00619 0.07859 17 A1 -0.03126 -0.03126 0.00000 0.07877 18 A2 -0.02642 -0.02642 0.00000 0.07915 19 A3 -0.02581 -0.02581 -0.00107 0.08382 20 A4 -0.00009 -0.00009 -0.00828 0.08404 21 A5 -0.01298 -0.01298 0.00000 0.08519 22 A6 0.01307 0.01307 0.00000 0.10252 23 A7 -0.11156 -0.11156 0.00000 0.12230 24 A8 0.03170 0.03170 0.00000 0.15974 25 A9 0.02676 0.02676 0.00010 0.15981 26 A10 -0.04350 -0.04350 -0.02491 0.17302 27 A11 -0.00816 -0.00816 0.00046 0.17653 28 A12 0.02606 0.02606 0.01395 0.34170 29 A13 -0.11143 -0.11143 0.00000 0.36028 30 A14 -0.00810 -0.00810 -0.00030 0.36030 31 A15 -0.04350 -0.04350 0.00000 0.36030 32 A16 0.02642 0.02642 -0.00302 0.36030 33 A17 0.03126 0.03126 0.00000 0.36057 34 A18 0.02581 0.02581 -0.00342 0.36058 35 A19 0.00009 0.00009 0.00000 0.36059 36 A20 0.01298 0.01298 -0.00246 0.36059 37 A21 -0.01307 -0.01307 0.00000 0.36367 38 A22 -0.02676 -0.02676 0.00000 0.39108 39 A23 -0.03170 -0.03170 -0.00927 0.40773 40 A24 -0.02606 -0.02606 -0.00050 0.41492 41 A25 0.11143 0.11143 0.00000 0.42826 42 A26 0.04350 0.04350 -0.07339 0.56076 43 A27 0.00810 0.00810 0.000001000.00000 44 A28 0.11156 0.11156 0.000001000.00000 45 A29 0.00816 0.00816 0.000001000.00000 46 A30 0.04350 0.04350 0.000001000.00000 47 D1 0.16904 0.16904 0.000001000.00000 48 D2 0.16874 0.16874 0.000001000.00000 49 D3 -0.01332 -0.01332 0.000001000.00000 50 D4 -0.01363 -0.01363 0.000001000.00000 51 D5 0.05577 0.05577 0.000001000.00000 52 D6 0.16900 0.16900 0.000001000.00000 53 D7 -0.01323 -0.01323 0.000001000.00000 54 D8 0.05543 0.05543 0.000001000.00000 55 D9 0.16865 0.16865 0.000001000.00000 56 D10 -0.01358 -0.01358 0.000001000.00000 57 D11 -0.00001 -0.00001 0.000001000.00000 58 D12 -0.00743 -0.00743 0.000001000.00000 59 D13 -0.00456 -0.00456 0.000001000.00000 60 D14 0.00450 0.00450 0.000001000.00000 61 D15 -0.00292 -0.00292 0.000001000.00000 62 D16 -0.00004 -0.00004 0.000001000.00000 63 D17 0.00748 0.00748 0.000001000.00000 64 D18 0.00006 0.00006 0.000001000.00000 65 D19 0.00294 0.00294 0.000001000.00000 66 D20 -0.05570 -0.05570 0.000001000.00000 67 D21 -0.05540 -0.05540 0.000001000.00000 68 D22 0.01332 0.01332 0.000001000.00000 69 D23 0.01363 0.01363 0.000001000.00000 70 D24 -0.16904 -0.16904 0.000001000.00000 71 D25 -0.16874 -0.16874 0.000001000.00000 72 D26 0.01323 0.01323 0.000001000.00000 73 D27 -0.16900 -0.16900 0.000001000.00000 74 D28 0.01358 0.01358 0.000001000.00000 75 D29 -0.16865 -0.16865 0.000001000.00000 76 D30 0.05570 0.05570 0.000001000.00000 77 D31 0.05540 0.05540 0.000001000.00000 78 D32 0.00001 0.00001 0.000001000.00000 79 D33 -0.00748 -0.00748 0.000001000.00000 80 D34 -0.00450 -0.00450 0.000001000.00000 81 D35 0.00456 0.00456 0.000001000.00000 82 D36 -0.00294 -0.00294 0.000001000.00000 83 D37 0.00004 0.00004 0.000001000.00000 84 D38 0.00743 0.00743 0.000001000.00000 85 D39 -0.00006 -0.00006 0.000001000.00000 86 D40 0.00292 0.00292 0.000001000.00000 87 D41 -0.05577 -0.05577 0.000001000.00000 88 D42 -0.05543 -0.05543 0.000001000.00000 RFO step: Lambda0=5.621976091D-02 Lambda=-2.08721505D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.03681839 RMS(Int)= 0.00118924 Iteration 2 RMS(Cart)= 0.00126829 RMS(Int)= 0.00049807 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00049807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049807 ClnCor: largest displacement from symmetrization is 1.30D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64604 -0.04365 0.00000 -0.02894 -0.02894 2.61710 R2 2.03795 -0.00412 0.00000 -0.00448 -0.00448 2.03347 R3 2.03869 -0.00297 0.00000 -0.00266 -0.00266 2.03603 R4 2.64700 -0.04376 0.00000 -0.02584 -0.02585 2.62115 R5 2.02541 -0.00667 0.00000 0.00809 0.00809 2.03350 R6 4.63405 0.04376 0.00000 -0.02097 -0.00809 4.62596 R7 2.03891 -0.00445 0.00000 -0.00460 -0.00211 2.03680 R8 2.03947 -0.00323 0.00000 -0.00271 -0.00073 2.03874 R9 2.64604 -0.04365 0.00000 -0.02598 -0.02894 2.61710 R10 2.03869 -0.00297 0.00000 -0.00250 -0.00266 2.03603 R11 2.03795 -0.00412 0.00000 -0.00430 -0.00448 2.03347 R12 2.64700 -0.04376 0.00000 -0.02881 -0.02585 2.62115 R13 2.02541 -0.00667 0.00000 0.00809 0.00809 2.03350 R14 2.03947 -0.00323 0.00000 -0.00287 -0.00073 2.03874 R15 2.03891 -0.00445 0.00000 -0.00478 -0.00211 2.03680 R16 4.63405 0.04376 0.00000 0.00480 -0.00809 4.62596 A1 2.09819 -0.00261 0.00000 0.00390 0.00396 2.10215 A2 2.07896 -0.00300 0.00000 0.00350 0.00359 2.08254 A3 1.98881 0.00700 0.00000 0.01268 0.01164 2.00045 A4 2.19935 0.01434 0.00000 -0.02752 -0.02844 2.17091 A5 2.04156 -0.00757 0.00000 0.01245 0.01176 2.05332 A6 2.04130 -0.00750 0.00000 0.01209 0.01139 2.05269 A7 1.47407 0.02014 0.00000 0.03532 0.03623 1.51029 A8 2.09749 -0.00264 0.00000 0.00265 0.00198 2.09947 A9 2.07815 -0.00297 0.00000 0.00204 0.00076 2.07891 A10 1.82146 0.00319 0.00000 -0.03033 -0.02688 1.79457 A11 1.88292 -0.02723 0.00000 -0.03638 -0.03069 1.85223 A12 1.98749 0.00709 0.00000 0.01146 0.00795 1.99543 A13 1.47271 0.02017 0.00000 0.03523 0.03186 1.50457 A14 1.88071 -0.02714 0.00000 -0.03666 -0.03787 1.84284 A15 1.81948 0.00319 0.00000 -0.03070 -0.03350 1.78598 A16 2.07896 -0.00300 0.00000 0.00232 0.00359 2.08254 A17 2.09819 -0.00261 0.00000 0.00249 0.00396 2.10215 A18 1.98881 0.00700 0.00000 0.01152 0.01164 2.00045 A19 2.19935 0.01434 0.00000 -0.02752 -0.02844 2.17091 A20 2.04156 -0.00757 0.00000 0.01187 0.01176 2.05332 A21 2.04130 -0.00750 0.00000 0.01268 0.01139 2.05269 A22 2.07815 -0.00297 0.00000 0.00324 0.00076 2.07891 A23 2.09749 -0.00264 0.00000 0.00407 0.00198 2.09947 A24 1.98749 0.00709 0.00000 0.01263 0.00795 1.99543 A25 1.47271 0.02017 0.00000 0.03024 0.03186 1.50457 A26 1.81948 0.00319 0.00000 -0.03265 -0.03350 1.78598 A27 1.88071 -0.02714 0.00000 -0.03702 -0.03787 1.84284 A28 1.47407 0.02014 0.00000 0.03031 0.03623 1.51029 A29 1.88292 -0.02723 0.00000 -0.03675 -0.03069 1.85223 A30 1.82146 0.00319 0.00000 -0.03228 -0.02688 1.79457 D1 -2.71809 -0.02199 0.00000 -0.09429 -0.09398 -2.81207 D2 0.47264 -0.00349 0.00000 -0.02000 -0.01997 0.45267 D3 -0.10790 -0.01701 0.00000 -0.04851 -0.04844 -0.15633 D4 3.08284 0.00148 0.00000 0.02578 0.02557 3.10841 D5 -1.76431 0.03727 0.00000 0.07166 0.07104 -1.69326 D6 2.71410 0.02212 0.00000 0.08637 0.08107 2.79517 D7 0.11018 0.01696 0.00000 0.04960 0.05609 0.16627 D8 1.32815 0.01878 0.00000 -0.00260 -0.00293 1.32522 D9 -0.47662 0.00362 0.00000 0.01210 0.00709 -0.46953 D10 -3.08054 -0.00154 0.00000 -0.02466 -0.01788 -3.09843 D11 -0.00004 0.00000 0.00000 -0.00018 -0.00035 -0.00039 D12 2.07354 0.00139 0.00000 0.01089 0.01012 2.08366 D13 -2.09071 -0.00217 0.00000 -0.01010 -0.01021 -2.10092 D14 2.09030 0.00221 0.00000 0.00996 0.00885 2.09915 D15 -2.11931 0.00360 0.00000 0.02103 0.01932 -2.09999 D16 -0.00037 0.00004 0.00000 0.00004 -0.00101 -0.00138 D17 -2.07334 -0.00140 0.00000 -0.01103 -0.00979 -2.08313 D18 0.00024 0.00000 0.00000 0.00004 0.00068 0.00092 D19 2.11917 -0.00357 0.00000 -0.02095 -0.01965 2.09953 D20 1.76336 -0.03719 0.00000 -0.07152 -0.07384 1.68952 D21 -1.32909 -0.01870 0.00000 0.00276 0.00017 -1.32892 D22 -0.10790 -0.01701 0.00000 -0.04911 -0.04844 -0.15633 D23 3.08284 0.00148 0.00000 0.02516 0.02557 3.10841 D24 -2.71809 -0.02199 0.00000 -0.08670 -0.09398 -2.81207 D25 0.47264 -0.00349 0.00000 -0.01243 -0.01997 0.45267 D26 0.11018 0.01696 0.00000 0.04901 0.05609 0.16627 D27 2.71410 0.02212 0.00000 0.09395 0.08107 2.79517 D28 -3.08054 -0.00154 0.00000 -0.02527 -0.01788 -3.09843 D29 -0.47662 0.00362 0.00000 0.01967 0.00709 -0.46953 D30 1.76336 -0.03719 0.00000 -0.07402 -0.07384 1.68952 D31 -1.32909 -0.01870 0.00000 0.00027 0.00017 -1.32892 D32 -0.00004 0.00000 0.00000 -0.00018 -0.00035 -0.00039 D33 -2.07334 -0.00140 0.00000 -0.01070 -0.00979 -2.08313 D34 2.09030 0.00221 0.00000 0.01016 0.00885 2.09915 D35 -2.09071 -0.00217 0.00000 -0.01030 -0.01021 -2.10092 D36 2.11917 -0.00357 0.00000 -0.02082 -0.01965 2.09953 D37 -0.00037 0.00004 0.00000 0.00004 -0.00101 -0.00138 D38 2.07354 0.00139 0.00000 0.01055 0.01012 2.08366 D39 0.00024 0.00000 0.00000 0.00004 0.00068 0.00092 D40 -2.11931 0.00360 0.00000 0.02090 0.01932 -2.09999 D41 -1.76431 0.03727 0.00000 0.07417 0.07104 -1.69326 D42 1.32815 0.01878 0.00000 -0.00012 -0.00293 1.32522 Item Value Threshold Converged? Maximum Force 0.043765 0.000450 NO RMS Force 0.017639 0.000300 NO Maximum Displacement 0.094240 0.001800 NO RMS Displacement 0.036440 0.001200 NO Predicted change in Energy=-2.660500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975367 -0.631654 2.622038 2 6 0 -0.230925 -1.120164 1.561310 3 6 0 0.754082 -0.402269 0.899263 4 6 0 -0.961341 0.132213 -0.763301 5 6 0 -1.821447 -0.623044 0.016305 6 6 0 -2.690645 -0.095617 0.959825 7 1 0 -1.495459 -1.306235 3.279578 8 1 0 -0.508708 -2.077158 1.155169 9 1 0 -1.732266 -1.694150 -0.035955 10 1 0 -2.829237 0.973291 1.006275 11 1 0 -3.538711 -0.668457 1.297983 12 1 0 -0.701731 0.309473 3.069517 13 1 0 1.501184 -0.915122 0.315712 14 1 0 1.079853 0.541625 1.307757 15 1 0 -1.047588 1.206146 -0.755326 16 1 0 -0.542047 -0.277111 -1.665831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384912 0.000000 3 C 2.451849 1.387053 0.000000 4 C 3.470477 2.739666 2.447952 0.000000 5 C 2.739666 2.272428 2.731612 1.384912 0.000000 6 C 2.447952 2.731612 3.458879 2.451849 1.387053 7 H 1.076065 2.141522 3.397570 4.324267 3.349921 8 H 2.111625 1.076082 2.113144 2.960865 2.265997 9 H 2.960865 2.265997 2.953898 2.111625 1.076082 10 H 2.936558 3.382580 3.839764 2.706999 2.131658 11 H 2.885344 3.348855 4.319479 3.395997 2.143305 12 H 1.077420 2.130777 2.708499 3.845688 3.383114 13 H 3.395997 2.143305 1.077827 2.885344 3.348855 14 H 2.706999 2.131658 1.078856 2.936558 3.382580 15 H 3.845688 3.383114 2.927572 1.077420 2.130777 16 H 4.324267 3.349921 2.876686 1.076065 2.141522 6 7 8 9 10 6 C 0.000000 7 H 2.876686 0.000000 8 H 2.953898 2.465992 0.000000 9 H 2.113144 3.346538 1.750018 0.000000 10 H 1.078856 3.484697 3.835657 3.066730 0.000000 11 H 1.077827 2.916909 3.344510 2.468741 1.812121 12 H 2.927572 1.812358 3.065615 3.836726 3.037089 13 H 4.319479 4.232888 2.468741 3.344510 4.774466 14 H 3.839764 3.732947 3.066730 3.835657 3.944390 15 H 2.708499 4.774212 3.836726 3.065615 2.516293 16 H 3.397570 5.140541 3.346538 2.465992 3.732947 11 12 13 14 15 11 H 0.000000 12 H 3.484700 0.000000 13 H 5.140645 3.733083 0.000000 14 H 4.774466 2.516293 1.812121 0.000000 15 H 3.733083 3.943738 3.484700 3.037089 0.000000 16 H 4.232888 4.774212 2.916909 3.484697 1.812358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522300 1.654767 -0.198363 2 6 0 0.522300 1.009052 0.441826 3 6 0 1.650063 0.517931 -0.199162 4 6 0 0.522300 -1.654767 -0.198363 5 6 0 -0.522300 -1.009052 0.441826 6 6 0 -1.650063 -0.517931 -0.199162 7 1 0 -1.207375 2.269038 0.359542 8 1 0 0.401402 0.777507 1.485724 9 1 0 -0.401402 -0.777507 1.485724 10 1 0 -1.816112 -0.768953 -1.235186 11 1 0 -2.550280 -0.320356 0.359662 12 1 0 -0.417817 1.927095 -1.235548 13 1 0 2.550280 0.320356 0.359662 14 1 0 1.816112 0.768953 -1.235186 15 1 0 0.417817 -1.927095 -1.235548 16 1 0 1.207375 -2.269038 0.359542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4224924 3.6095389 2.3088789 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 226.4253799913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.532253956 A.U. after 12 cycles Convg = 0.5535D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.010473051 -0.005025740 -0.015317669 2 6 0.054192884 -0.000110377 0.052938317 3 6 -0.012949651 -0.009311473 0.011349394 4 6 -0.011791793 -0.009155121 0.012112440 5 6 -0.051227787 0.031995027 -0.045731590 6 6 0.011554302 -0.005693167 -0.014740817 7 1 -0.008076198 0.001695869 -0.008651765 8 1 0.013578483 -0.001839488 0.013501403 9 1 -0.013144127 0.006510259 -0.012445692 10 1 0.004696157 -0.002600028 0.003083388 11 1 0.009852708 -0.003252947 0.007709700 12 1 -0.003009391 0.000413970 -0.004282730 13 1 -0.009956979 0.002131696 -0.007963131 14 1 -0.004953516 -0.000167434 -0.003708903 15 1 0.002863038 -0.001987742 0.003927018 16 1 0.007898817 -0.003603303 0.008220638 ------------------------------------------------------------------- Cartesian Forces: Max 0.054192884 RMS 0.017366292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029343718 RMS 0.012528076 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00677 0.01311 0.01839 0.01951 0.02422 Eigenvalues --- 0.03387 0.04316 0.05339 0.05585 0.05622 Eigenvalues --- 0.05681 0.05732 0.06182 0.07351 0.07562 Eigenvalues --- 0.07822 0.07885 0.08011 0.08194 0.08348 Eigenvalues --- 0.08361 0.10163 0.12339 0.15872 0.15874 Eigenvalues --- 0.16231 0.17558 0.33798 0.36026 0.36028 Eigenvalues --- 0.36030 0.36030 0.36057 0.36059 0.36059 Eigenvalues --- 0.36062 0.36367 0.39201 0.39958 0.41412 Eigenvalues --- 0.42882 0.545371000.000001000.000001000.00000 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: D39 D18 D19 D36 D40 1 0.22475 0.22475 0.22157 0.22157 0.22086 D15 D37 D16 D17 D33 1 0.22086 0.21768 0.21768 0.20472 0.20472 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06581 0.06581 0.00000 0.05585 2 R2 0.00416 0.00416 -0.01961 0.01311 3 R3 0.00345 0.00345 0.00000 0.01839 4 R4 -0.06611 -0.06611 0.00000 0.01951 5 R5 0.00000 0.00000 0.00932 0.02422 6 R6 0.57323 0.57323 0.00000 0.03387 7 R7 -0.00416 -0.00416 0.00030 0.04316 8 R8 -0.00345 -0.00345 0.01006 0.05339 9 R9 -0.06581 -0.06581 -0.00010 0.00677 10 R10 -0.00345 -0.00345 -0.00278 0.05622 11 R11 -0.00416 -0.00416 0.00000 0.05681 12 R12 0.06611 0.06611 0.00000 0.05732 13 R13 0.00000 0.00000 0.00000 0.06182 14 R14 0.00345 0.00345 -0.00088 0.07351 15 R15 0.00416 0.00416 0.00091 0.07562 16 R16 -0.57323 -0.57323 0.00000 0.07822 17 A1 -0.02935 -0.02935 0.00752 0.07885 18 A2 -0.02397 -0.02397 0.00000 0.08011 19 A3 -0.02310 -0.02310 0.00018 0.08194 20 A4 -0.00034 -0.00034 -0.00132 0.08348 21 A5 -0.01278 -0.01278 0.00000 0.08361 22 A6 0.01311 0.01311 0.00000 0.10163 23 A7 -0.11151 -0.11151 0.00000 0.12339 24 A8 0.03120 0.03120 0.00055 0.15872 25 A9 0.02546 0.02546 0.00000 0.15874 26 A10 -0.04204 -0.04204 -0.01885 0.16231 27 A11 -0.00950 -0.00950 -0.00019 0.17558 28 A12 0.02421 0.02421 0.01093 0.33798 29 A13 -0.11099 -0.11099 -0.00214 0.36026 30 A14 -0.00927 -0.00927 0.00000 0.36028 31 A15 -0.04202 -0.04202 0.00000 0.36030 32 A16 0.02397 0.02397 -0.00118 0.36030 33 A17 0.02935 0.02935 0.00000 0.36057 34 A18 0.02310 0.02310 -0.00091 0.36059 35 A19 0.00034 0.00034 0.00000 0.36059 36 A20 0.01278 0.01278 -0.00289 0.36062 37 A21 -0.01311 -0.01311 0.00000 0.36367 38 A22 -0.02546 -0.02546 0.00000 0.39201 39 A23 -0.03120 -0.03120 -0.00162 0.39958 40 A24 -0.02421 -0.02421 0.00031 0.41412 41 A25 0.11099 0.11099 0.00000 0.42882 42 A26 0.04202 0.04202 -0.04816 0.54537 43 A27 0.00927 0.00927 0.000001000.00000 44 A28 0.11151 0.11151 0.000001000.00000 45 A29 0.00950 0.00950 0.000001000.00000 46 A30 0.04204 0.04204 0.000001000.00000 47 D1 0.17037 0.17037 0.000001000.00000 48 D2 0.16960 0.16960 0.000001000.00000 49 D3 -0.01308 -0.01308 0.000001000.00000 50 D4 -0.01385 -0.01385 0.000001000.00000 51 D5 0.05837 0.05837 0.000001000.00000 52 D6 0.17020 0.17020 0.000001000.00000 53 D7 -0.01272 -0.01272 0.000001000.00000 54 D8 0.05745 0.05745 0.000001000.00000 55 D9 0.16929 0.16929 0.000001000.00000 56 D10 -0.01363 -0.01363 0.000001000.00000 57 D11 -0.00006 -0.00006 0.000001000.00000 58 D12 -0.00725 -0.00725 0.000001000.00000 59 D13 -0.00419 -0.00419 0.000001000.00000 60 D14 0.00391 0.00391 0.000001000.00000 61 D15 -0.00328 -0.00328 0.000001000.00000 62 D16 -0.00022 -0.00022 0.000001000.00000 63 D17 0.00739 0.00739 0.000001000.00000 64 D18 0.00021 0.00021 0.000001000.00000 65 D19 0.00326 0.00326 0.000001000.00000 66 D20 -0.05813 -0.05813 0.000001000.00000 67 D21 -0.05737 -0.05737 0.000001000.00000 68 D22 0.01308 0.01308 0.000001000.00000 69 D23 0.01385 0.01385 0.000001000.00000 70 D24 -0.17037 -0.17037 0.000001000.00000 71 D25 -0.16960 -0.16960 0.000001000.00000 72 D26 0.01272 0.01272 0.000001000.00000 73 D27 -0.17020 -0.17020 0.000001000.00000 74 D28 0.01363 0.01363 0.000001000.00000 75 D29 -0.16929 -0.16929 0.000001000.00000 76 D30 0.05813 0.05813 0.000001000.00000 77 D31 0.05737 0.05737 0.000001000.00000 78 D32 0.00006 0.00006 0.000001000.00000 79 D33 -0.00739 -0.00739 0.000001000.00000 80 D34 -0.00391 -0.00391 0.000001000.00000 81 D35 0.00419 0.00419 0.000001000.00000 82 D36 -0.00326 -0.00326 0.000001000.00000 83 D37 0.00022 0.00022 0.000001000.00000 84 D38 0.00725 0.00725 0.000001000.00000 85 D39 -0.00021 -0.00021 0.000001000.00000 86 D40 0.00328 0.00328 0.000001000.00000 87 D41 -0.05837 -0.05837 0.000001000.00000 88 D42 -0.05745 -0.05745 0.000001000.00000 RFO step: Lambda0=5.584640342D-02 Lambda=-2.14746528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.04156786 RMS(Int)= 0.00126950 Iteration 2 RMS(Cart)= 0.00147512 RMS(Int)= 0.00043004 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00043003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043003 ClnCor: largest displacement from symmetrization is 7.56D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61710 -0.02423 0.00000 -0.00162 -0.00162 2.61548 R2 2.03347 -0.00245 0.00000 -0.00147 -0.00147 2.03200 R3 2.03603 -0.00218 0.00000 -0.00199 -0.00199 2.03404 R4 2.62115 -0.02508 0.00000 0.00057 0.00057 2.62172 R5 2.03350 -0.00697 0.00000 -0.00110 -0.00110 2.03240 R6 4.62596 0.02796 0.00000 -0.07593 -0.06844 4.55752 R7 2.03680 -0.00360 0.00000 -0.00195 -0.00062 2.03618 R8 2.03874 -0.00305 0.00000 -0.00218 -0.00118 2.03756 R9 2.61710 -0.02423 0.00000 0.00010 -0.00162 2.61548 R10 2.03603 -0.00218 0.00000 -0.00190 -0.00199 2.03404 R11 2.03347 -0.00245 0.00000 -0.00136 -0.00147 2.03200 R12 2.62115 -0.02508 0.00000 -0.00116 0.00057 2.62172 R13 2.03350 -0.00697 0.00000 -0.00110 -0.00110 2.03240 R14 2.03874 -0.00305 0.00000 -0.00227 -0.00118 2.03756 R15 2.03680 -0.00360 0.00000 -0.00205 -0.00062 2.03618 R16 4.62596 0.02796 0.00000 -0.06092 -0.06844 4.55752 A1 2.10215 -0.00143 0.00000 0.00693 0.00701 2.10916 A2 2.08254 -0.00207 0.00000 0.00051 0.00075 2.08329 A3 2.00045 0.00479 0.00000 0.00687 0.00596 2.00641 A4 2.17091 0.00968 0.00000 -0.02319 -0.02366 2.14725 A5 2.05332 -0.00566 0.00000 0.00874 0.00835 2.06167 A6 2.05269 -0.00545 0.00000 0.00890 0.00851 2.06120 A7 1.51029 0.01584 0.00000 0.03837 0.03926 1.54956 A8 2.09947 -0.00153 0.00000 0.00693 0.00649 2.10596 A9 2.07891 -0.00186 0.00000 -0.00120 -0.00179 2.07712 A10 1.79457 0.00183 0.00000 -0.02239 -0.02070 1.77387 A11 1.85223 -0.02191 0.00000 -0.03827 -0.03510 1.81713 A12 1.99543 0.00510 0.00000 0.00532 0.00323 1.99867 A13 1.50457 0.01605 0.00000 0.03833 0.03673 1.54129 A14 1.84284 -0.02147 0.00000 -0.04012 -0.04097 1.80187 A15 1.78598 0.00187 0.00000 -0.02459 -0.02654 1.75944 A16 2.08254 -0.00207 0.00000 -0.00012 0.00075 2.08329 A17 2.10215 -0.00143 0.00000 0.00616 0.00701 2.10916 A18 2.00045 0.00479 0.00000 0.00627 0.00596 2.00641 A19 2.17091 0.00968 0.00000 -0.02320 -0.02366 2.14725 A20 2.05332 -0.00566 0.00000 0.00840 0.00835 2.06167 A21 2.05269 -0.00545 0.00000 0.00925 0.00851 2.06120 A22 2.07891 -0.00186 0.00000 -0.00053 -0.00179 2.07712 A23 2.09947 -0.00153 0.00000 0.00775 0.00649 2.10596 A24 1.99543 0.00510 0.00000 0.00595 0.00323 1.99867 A25 1.50457 0.01605 0.00000 0.03542 0.03673 1.54129 A26 1.78598 0.00187 0.00000 -0.02569 -0.02654 1.75944 A27 1.84284 -0.02147 0.00000 -0.04037 -0.04097 1.80187 A28 1.51029 0.01584 0.00000 0.03545 0.03926 1.54956 A29 1.85223 -0.02191 0.00000 -0.03852 -0.03510 1.81713 A30 1.79457 0.00183 0.00000 -0.02349 -0.02070 1.77387 D1 -2.81207 -0.01748 0.00000 -0.08318 -0.08282 -2.89489 D2 0.45267 -0.00298 0.00000 -0.02958 -0.02949 0.42318 D3 -0.15633 -0.01316 0.00000 -0.04815 -0.04809 -0.20442 D4 3.10841 0.00133 0.00000 0.00545 0.00524 3.11364 D5 -1.69326 0.02934 0.00000 0.07377 0.07333 -1.61993 D6 2.79517 0.01806 0.00000 0.07680 0.07350 2.86867 D7 0.16627 0.01289 0.00000 0.05127 0.05499 0.22126 D8 1.32522 0.01484 0.00000 0.02018 0.02001 1.34523 D9 -0.46953 0.00355 0.00000 0.02321 0.02018 -0.44935 D10 -3.09843 -0.00161 0.00000 -0.00232 0.00167 -3.09676 D11 -0.00039 0.00006 0.00000 -0.00074 -0.00082 -0.00122 D12 2.08366 0.00070 0.00000 0.00673 0.00608 2.08974 D13 -2.10092 -0.00202 0.00000 -0.01401 -0.01395 -2.11487 D14 2.09915 0.00221 0.00000 0.01373 0.01310 2.11225 D15 -2.09999 0.00286 0.00000 0.02120 0.02001 -2.07998 D16 -0.00138 0.00013 0.00000 0.00046 -0.00003 -0.00141 D17 -2.08313 -0.00068 0.00000 -0.00734 -0.00652 -2.08966 D18 0.00092 -0.00003 0.00000 0.00012 0.00038 0.00130 D19 2.09953 -0.00276 0.00000 -0.02062 -0.01965 2.07987 D20 1.68952 -0.02898 0.00000 -0.07301 -0.07430 1.61523 D21 -1.32892 -0.01449 0.00000 -0.01943 -0.02097 -1.34989 D22 -0.15633 -0.01316 0.00000 -0.04849 -0.04809 -0.20442 D23 3.10841 0.00133 0.00000 0.00508 0.00524 3.11364 D24 -2.81207 -0.01748 0.00000 -0.07872 -0.08282 -2.89489 D25 0.45267 -0.00298 0.00000 -0.02514 -0.02949 0.42318 D26 0.16627 0.01289 0.00000 0.05094 0.05499 0.22126 D27 2.79517 0.01806 0.00000 0.08126 0.07350 2.86867 D28 -3.09843 -0.00161 0.00000 -0.00268 0.00167 -3.09676 D29 -0.46953 0.00355 0.00000 0.02764 0.02018 -0.44935 D30 1.68952 -0.02898 0.00000 -0.07453 -0.07430 1.61523 D31 -1.32892 -0.01449 0.00000 -0.02094 -0.02097 -1.34989 D32 -0.00039 0.00006 0.00000 -0.00074 -0.00082 -0.00122 D33 -2.08313 -0.00068 0.00000 -0.00715 -0.00652 -2.08966 D34 2.09915 0.00221 0.00000 0.01383 0.01310 2.11225 D35 -2.10092 -0.00202 0.00000 -0.01412 -0.01395 -2.11487 D36 2.09953 -0.00276 0.00000 -0.02053 -0.01965 2.07987 D37 -0.00138 0.00013 0.00000 0.00045 -0.00003 -0.00141 D38 2.08366 0.00070 0.00000 0.00654 0.00608 2.08974 D39 0.00092 -0.00003 0.00000 0.00013 0.00038 0.00130 D40 -2.09999 0.00286 0.00000 0.02111 0.02001 -2.07998 D41 -1.69326 0.02934 0.00000 0.07530 0.07333 -1.61993 D42 1.32522 0.01484 0.00000 0.02169 0.02001 1.34523 Item Value Threshold Converged? Maximum Force 0.029344 0.000450 NO RMS Force 0.012528 0.000300 NO Maximum Displacement 0.107391 0.001800 NO RMS Displacement 0.041241 0.001200 NO Predicted change in Energy=-1.857181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980643 -0.629544 2.604766 2 6 0 -0.208810 -1.148970 1.580034 3 6 0 0.734337 -0.401213 0.890042 4 6 0 -0.956466 0.125791 -0.747003 5 6 0 -1.847514 -0.636735 -0.012024 6 6 0 -2.671404 -0.102079 0.967824 7 1 0 -1.531941 -1.277339 3.262548 8 1 0 -0.461033 -2.122477 1.198760 9 1 0 -1.785387 -1.707398 -0.092784 10 1 0 -2.777241 0.968849 1.034855 11 1 0 -3.515443 -0.658931 1.340010 12 1 0 -0.730149 0.331821 3.019003 13 1 0 1.481635 -0.884659 0.282724 14 1 0 1.029060 0.559000 1.282100 15 1 0 -1.017715 1.199439 -0.701276 16 1 0 -0.501764 -0.265140 -1.639563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384054 0.000000 3 C 2.435892 1.387355 0.000000 4 C 3.435910 2.756648 2.411736 0.000000 5 C 2.756648 2.341449 2.745022 1.384054 0.000000 6 C 2.411736 2.745022 3.419737 2.435892 1.387355 7 H 1.075288 2.144296 3.395938 4.286776 3.351534 8 H 2.115584 1.075501 2.118246 3.014326 2.365535 9 H 3.014326 2.365535 3.003511 2.115584 1.075501 10 H 2.871802 3.373310 3.772165 2.683465 2.130317 11 H 2.832964 3.351354 4.281299 3.394080 2.147202 12 H 1.076365 2.129594 2.685988 3.778422 3.372496 13 H 3.394080 2.147202 1.077501 2.832964 3.351354 14 H 2.683465 2.130317 1.078231 2.871802 3.373310 15 H 3.778422 3.372496 2.857284 1.076365 2.129594 16 H 4.286776 3.351534 2.818753 1.075288 2.144296 6 7 8 9 10 6 C 0.000000 7 H 2.818753 0.000000 8 H 3.003511 2.473928 0.000000 9 H 2.118246 3.392261 1.895861 0.000000 10 H 1.078231 3.399816 3.866262 3.068818 0.000000 11 H 1.077501 2.830700 3.389888 2.478967 1.813210 12 H 2.857284 1.814272 3.067456 3.867190 2.921170 13 H 4.281299 4.256194 2.478967 3.389888 4.705233 14 H 3.772165 3.721967 3.068818 3.866262 3.836279 15 H 2.685988 4.702208 3.867190 3.067456 2.482591 16 H 3.395938 5.110430 3.392261 2.473928 3.721967 11 12 13 14 15 11 H 0.000000 12 H 3.399775 0.000000 13 H 5.112690 3.722773 0.000000 14 H 4.705233 2.482591 1.813210 0.000000 15 H 3.722773 3.830918 3.399775 2.921170 0.000000 16 H 4.256194 4.702208 2.830700 3.399816 1.814272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531835 1.633561 -0.202016 2 6 0 0.531835 1.042951 0.457827 3 6 0 1.631066 0.513102 -0.202253 4 6 0 0.531835 -1.633561 -0.202016 5 6 0 -0.531835 -1.042951 0.457827 6 6 0 -1.631066 -0.513102 -0.202253 7 1 0 -1.250740 2.228177 0.332635 8 1 0 0.429055 0.845271 1.509997 9 1 0 -0.429055 -0.845271 1.509997 10 1 0 -1.771022 -0.736708 -1.247716 11 1 0 -2.539604 -0.292079 0.333206 12 1 0 -0.440851 1.864037 -1.249472 13 1 0 2.539604 0.292079 0.333206 14 1 0 1.771022 0.736708 -1.247716 15 1 0 0.440851 -1.864037 -1.249472 16 1 0 1.250740 -2.228177 0.332635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4339890 3.6227891 2.3305469 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 226.6426674640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.550628483 A.U. after 10 cycles Convg = 0.7589D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005512432 -0.006316655 -0.015199571 2 6 0.044958722 0.007615880 0.043506872 3 6 -0.011982456 -0.010475013 0.007606815 4 6 -0.007134014 -0.011120741 0.011258285 5 6 -0.041162470 0.033206453 -0.034280006 6 6 0.010250223 -0.008152253 -0.011817042 7 1 -0.005757352 0.000965584 -0.007137895 8 1 0.009819064 -0.001439610 0.009713174 9 1 -0.009526158 0.004589318 -0.009001261 10 1 0.004102836 -0.002470843 0.002730500 11 1 0.008735836 -0.002880662 0.005576576 12 1 -0.002289381 0.000247313 -0.003367519 13 1 -0.008877614 0.001356069 -0.005921172 14 1 -0.004361205 -0.000307474 -0.003358469 15 1 0.002161836 -0.001618845 0.003057518 16 1 0.005549702 -0.003198520 0.006633195 ------------------------------------------------------------------- Cartesian Forces: Max 0.044958722 RMS 0.014470124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024167787 RMS 0.010106801 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00663 0.01581 0.01820 0.01975 0.02269 Eigenvalues --- 0.03510 0.04450 0.05544 0.05721 0.05760 Eigenvalues --- 0.05829 0.05903 0.06355 0.07396 0.07524 Eigenvalues --- 0.07728 0.07823 0.07992 0.08074 0.08269 Eigenvalues --- 0.08721 0.09945 0.12640 0.15729 0.15742 Eigenvalues --- 0.16251 0.17591 0.33806 0.36027 0.36028 Eigenvalues --- 0.36030 0.36030 0.36057 0.36059 0.36059 Eigenvalues --- 0.36061 0.36367 0.39205 0.40060 0.41332 Eigenvalues --- 0.42923 0.543631000.000001000.000001000.00000 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: D39 D18 D19 D36 D40 1 0.22377 0.22377 0.22067 0.22067 0.22063 D15 D37 D16 D38 D12 1 0.22063 0.21753 0.21753 0.20576 0.20576 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06570 0.06570 0.00000 0.05544 2 R2 0.00416 0.00416 -0.01825 0.01581 3 R3 0.00345 0.00345 0.00000 0.01820 4 R4 -0.06611 -0.06611 0.00000 0.01975 5 R5 0.00000 0.00000 0.00181 0.02269 6 R6 0.57295 0.57295 0.00000 0.03510 7 R7 -0.00416 -0.00416 0.00044 0.04450 8 R8 -0.00345 -0.00345 0.00005 0.00663 9 R9 -0.06570 -0.06570 0.00490 0.05721 10 R10 -0.00345 -0.00345 0.00000 0.05760 11 R11 -0.00416 -0.00416 -0.00922 0.05829 12 R12 0.06611 0.06611 0.00000 0.05903 13 R13 0.00000 0.00000 0.00000 0.06355 14 R14 0.00345 0.00345 -0.00142 0.07396 15 R15 0.00416 0.00416 0.00220 0.07524 16 R16 -0.57295 -0.57295 0.00000 0.07728 17 A1 -0.02845 -0.02845 0.00513 0.07823 18 A2 -0.02157 -0.02157 -0.00038 0.07992 19 A3 -0.02074 -0.02074 0.00000 0.08074 20 A4 -0.00046 -0.00046 0.00000 0.08269 21 A5 -0.01275 -0.01275 0.00230 0.08721 22 A6 0.01318 0.01318 0.00000 0.09945 23 A7 -0.11044 -0.11044 0.00000 0.12640 24 A8 0.03137 0.03137 0.00022 0.15729 25 A9 0.02397 0.02397 0.00000 0.15742 26 A10 -0.04118 -0.04118 -0.01534 0.16251 27 A11 -0.01072 -0.01072 -0.00013 0.17591 28 A12 0.02252 0.02252 0.00846 0.33806 29 A13 -0.10971 -0.10971 -0.00178 0.36027 30 A14 -0.01033 -0.01033 0.00000 0.36028 31 A15 -0.04117 -0.04117 0.00000 0.36030 32 A16 0.02157 0.02157 -0.00116 0.36030 33 A17 0.02845 0.02845 0.00000 0.36057 34 A18 0.02074 0.02074 0.00000 0.36059 35 A19 0.00046 0.00046 -0.00083 0.36059 36 A20 0.01275 0.01275 -0.00256 0.36061 37 A21 -0.01318 -0.01318 0.00000 0.36367 38 A22 -0.02397 -0.02397 0.00000 0.39205 39 A23 -0.03137 -0.03137 0.00009 0.40060 40 A24 -0.02252 -0.02252 0.00061 0.41332 41 A25 0.10971 0.10971 0.00000 0.42923 42 A26 0.04117 0.04117 -0.03800 0.54363 43 A27 0.01033 0.01033 0.000001000.00000 44 A28 0.11044 0.11044 0.000001000.00000 45 A29 0.01072 0.01072 0.000001000.00000 46 A30 0.04118 0.04118 0.000001000.00000 47 D1 0.17122 0.17122 0.000001000.00000 48 D2 0.17008 0.17008 0.000001000.00000 49 D3 -0.01283 -0.01283 0.000001000.00000 50 D4 -0.01396 -0.01396 0.000001000.00000 51 D5 0.05981 0.05981 0.000001000.00000 52 D6 0.17097 0.17097 0.000001000.00000 53 D7 -0.01229 -0.01229 0.000001000.00000 54 D8 0.05847 0.05847 0.000001000.00000 55 D9 0.16963 0.16963 0.000001000.00000 56 D10 -0.01362 -0.01362 0.000001000.00000 57 D11 -0.00005 -0.00005 0.000001000.00000 58 D12 -0.00672 -0.00672 0.000001000.00000 59 D13 -0.00328 -0.00328 0.000001000.00000 60 D14 0.00289 0.00289 0.000001000.00000 61 D15 -0.00377 -0.00377 0.000001000.00000 62 D16 -0.00034 -0.00034 0.000001000.00000 63 D17 0.00696 0.00696 0.000001000.00000 64 D18 0.00030 0.00030 0.000001000.00000 65 D19 0.00373 0.00373 0.000001000.00000 66 D20 -0.05952 -0.05952 0.000001000.00000 67 D21 -0.05839 -0.05839 0.000001000.00000 68 D22 0.01283 0.01283 0.000001000.00000 69 D23 0.01396 0.01396 0.000001000.00000 70 D24 -0.17122 -0.17122 0.000001000.00000 71 D25 -0.17008 -0.17008 0.000001000.00000 72 D26 0.01229 0.01229 0.000001000.00000 73 D27 -0.17097 -0.17097 0.000001000.00000 74 D28 0.01362 0.01362 0.000001000.00000 75 D29 -0.16963 -0.16963 0.000001000.00000 76 D30 0.05952 0.05952 0.000001000.00000 77 D31 0.05839 0.05839 0.000001000.00000 78 D32 0.00005 0.00005 0.000001000.00000 79 D33 -0.00696 -0.00696 0.000001000.00000 80 D34 -0.00289 -0.00289 0.000001000.00000 81 D35 0.00328 0.00328 0.000001000.00000 82 D36 -0.00373 -0.00373 0.000001000.00000 83 D37 0.00034 0.00034 0.000001000.00000 84 D38 0.00672 0.00672 0.000001000.00000 85 D39 -0.00030 -0.00030 0.000001000.00000 86 D40 0.00377 0.00377 0.000001000.00000 87 D41 -0.05981 -0.05981 0.000001000.00000 88 D42 -0.05847 -0.05847 0.000001000.00000 RFO step: Lambda0=5.543825168D-02 Lambda=-1.64210851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.04145914 RMS(Int)= 0.00119014 Iteration 2 RMS(Cart)= 0.00145422 RMS(Int)= 0.00037868 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00037868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037868 ClnCor: largest displacement from symmetrization is 8.16D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61548 -0.02016 0.00000 -0.00556 -0.00555 2.60993 R2 2.03200 -0.00200 0.00000 -0.00159 -0.00159 2.03041 R3 2.03404 -0.00161 0.00000 -0.00154 -0.00154 2.03250 R4 2.62172 -0.02174 0.00000 -0.00439 -0.00440 2.61733 R5 2.03240 -0.00444 0.00000 0.00132 0.00132 2.03372 R6 4.55752 0.01916 0.00000 -0.09725 -0.08915 4.46837 R7 2.03618 -0.00343 0.00000 -0.00232 -0.00099 2.03520 R8 2.03756 -0.00269 0.00000 -0.00195 -0.00104 2.03652 R9 2.61548 -0.02016 0.00000 -0.00370 -0.00555 2.60993 R10 2.03404 -0.00161 0.00000 -0.00144 -0.00154 2.03250 R11 2.03200 -0.00200 0.00000 -0.00147 -0.00159 2.03041 R12 2.62172 -0.02174 0.00000 -0.00626 -0.00440 2.61733 R13 2.03240 -0.00444 0.00000 0.00132 0.00132 2.03372 R14 2.03756 -0.00269 0.00000 -0.00205 -0.00104 2.03652 R15 2.03618 -0.00343 0.00000 -0.00244 -0.00099 2.03520 R16 4.55752 0.01916 0.00000 -0.08103 -0.08915 4.46837 A1 2.10916 -0.00131 0.00000 0.00178 0.00180 2.11096 A2 2.08329 -0.00140 0.00000 -0.00132 -0.00095 2.08234 A3 2.00641 0.00357 0.00000 0.00668 0.00608 2.01249 A4 2.14725 0.00707 0.00000 -0.02102 -0.02158 2.12567 A5 2.06167 -0.00452 0.00000 0.00577 0.00516 2.06683 A6 2.06120 -0.00432 0.00000 0.00569 0.00507 2.06627 A7 1.54956 0.01299 0.00000 0.04167 0.04241 1.59197 A8 2.10596 -0.00151 0.00000 0.00180 0.00114 2.10709 A9 2.07712 -0.00100 0.00000 -0.00179 -0.00237 2.07476 A10 1.77387 0.00129 0.00000 -0.01575 -0.01366 1.76021 A11 1.81713 -0.01821 0.00000 -0.04014 -0.03664 1.78049 A12 1.99867 0.00402 0.00000 0.00617 0.00433 2.00300 A13 1.54129 0.01334 0.00000 0.04348 0.04148 1.58278 A14 1.80187 -0.01748 0.00000 -0.04018 -0.04095 1.76092 A15 1.75944 0.00142 0.00000 -0.01646 -0.01830 1.74115 A16 2.08329 -0.00140 0.00000 -0.00193 -0.00095 2.08234 A17 2.10916 -0.00131 0.00000 0.00098 0.00180 2.11096 A18 2.00641 0.00357 0.00000 0.00610 0.00608 2.01249 A19 2.14725 0.00707 0.00000 -0.02103 -0.02158 2.12567 A20 2.06167 -0.00452 0.00000 0.00541 0.00516 2.06683 A21 2.06120 -0.00432 0.00000 0.00606 0.00507 2.06627 A22 2.07712 -0.00100 0.00000 -0.00111 -0.00237 2.07476 A23 2.10596 -0.00151 0.00000 0.00269 0.00114 2.10709 A24 1.99867 0.00402 0.00000 0.00681 0.00433 2.00300 A25 1.54129 0.01334 0.00000 0.04037 0.04148 1.58278 A26 1.75944 0.00142 0.00000 -0.01762 -0.01830 1.74115 A27 1.80187 -0.01748 0.00000 -0.04047 -0.04095 1.76092 A28 1.54956 0.01299 0.00000 0.03854 0.04241 1.59197 A29 1.81713 -0.01821 0.00000 -0.04044 -0.03664 1.78049 A30 1.77387 0.00129 0.00000 -0.01692 -0.01366 1.76021 D1 -2.89489 -0.01405 0.00000 -0.07309 -0.07275 -2.96763 D2 0.42318 -0.00173 0.00000 -0.00980 -0.00972 0.41346 D3 -0.20442 -0.01099 0.00000 -0.05335 -0.05331 -0.25774 D4 3.11364 0.00134 0.00000 0.00993 0.00971 3.12336 D5 -1.61993 0.02417 0.00000 0.07675 0.07633 -1.54360 D6 2.86867 0.01500 0.00000 0.06981 0.06632 2.93499 D7 0.22126 0.01047 0.00000 0.05405 0.05804 0.27930 D8 1.34523 0.01182 0.00000 0.01349 0.01333 1.35857 D9 -0.44935 0.00266 0.00000 0.00655 0.00332 -0.44603 D10 -3.09676 -0.00187 0.00000 -0.00921 -0.00496 -3.10172 D11 -0.00122 0.00014 0.00000 -0.00015 -0.00022 -0.00144 D12 2.08974 0.00033 0.00000 0.00486 0.00420 2.09394 D13 -2.11487 -0.00137 0.00000 -0.00874 -0.00882 -2.12369 D14 2.11225 0.00168 0.00000 0.00962 0.00917 2.12141 D15 -2.07998 0.00186 0.00000 0.01464 0.01359 -2.06639 D16 -0.00141 0.00016 0.00000 0.00103 0.00057 -0.00084 D17 -2.08966 -0.00025 0.00000 -0.00508 -0.00425 -2.09390 D18 0.00130 -0.00007 0.00000 -0.00007 0.00018 0.00148 D19 2.07987 -0.00177 0.00000 -0.01367 -0.01285 2.06703 D20 1.61523 -0.02365 0.00000 -0.07535 -0.07680 1.53842 D21 -1.34989 -0.01132 0.00000 -0.01209 -0.01378 -1.36367 D22 -0.20442 -0.01099 0.00000 -0.05372 -0.05331 -0.25774 D23 3.11364 0.00134 0.00000 0.00954 0.00971 3.12336 D24 -2.89489 -0.01405 0.00000 -0.06824 -0.07275 -2.96763 D25 0.42318 -0.00173 0.00000 -0.00499 -0.00972 0.41346 D26 0.22126 0.01047 0.00000 0.05370 0.05804 0.27930 D27 2.86867 0.01500 0.00000 0.07465 0.06632 2.93499 D28 -3.09676 -0.00187 0.00000 -0.00960 -0.00496 -3.10172 D29 -0.44935 0.00266 0.00000 0.01135 0.00332 -0.44603 D30 1.61523 -0.02365 0.00000 -0.07703 -0.07680 1.53842 D31 -1.34989 -0.01132 0.00000 -0.01375 -0.01378 -1.36367 D32 -0.00122 0.00014 0.00000 -0.00015 -0.00022 -0.00144 D33 -2.08966 -0.00025 0.00000 -0.00489 -0.00425 -2.09390 D34 2.11225 0.00168 0.00000 0.00970 0.00917 2.12141 D35 -2.11487 -0.00137 0.00000 -0.00883 -0.00882 -2.12369 D36 2.07987 -0.00177 0.00000 -0.01357 -0.01285 2.06703 D37 -0.00141 0.00016 0.00000 0.00102 0.00057 -0.00084 D38 2.08974 0.00033 0.00000 0.00467 0.00420 2.09394 D39 0.00130 -0.00007 0.00000 -0.00006 0.00018 0.00148 D40 -2.07998 0.00186 0.00000 0.01453 0.01359 -2.06639 D41 -1.61993 0.02417 0.00000 0.07845 0.07633 -1.54360 D42 1.34523 0.01182 0.00000 0.01515 0.01333 1.35857 Item Value Threshold Converged? Maximum Force 0.024168 0.000450 NO RMS Force 0.010107 0.000300 NO Maximum Displacement 0.109573 0.001800 NO RMS Displacement 0.040939 0.001200 NO Predicted change in Energy=-1.492266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989285 -0.626080 2.582004 2 6 0 -0.185589 -1.170904 1.599802 3 6 0 0.710372 -0.399101 0.878775 4 6 0 -0.948260 0.117638 -0.725301 5 6 0 -1.873421 -0.643689 -0.038322 6 6 0 -2.647906 -0.109217 0.977956 7 1 0 -1.561312 -1.254501 3.239507 8 1 0 -0.414608 -2.159101 1.240324 9 1 0 -1.835833 -1.714016 -0.144122 10 1 0 -2.720962 0.962205 1.068046 11 1 0 -3.488925 -0.653555 1.373264 12 1 0 -0.763348 0.353744 2.963724 13 1 0 1.457812 -0.861050 0.256021 14 1 0 0.973850 0.577140 1.251508 15 1 0 -0.983403 1.189484 -0.643293 16 1 0 -0.469778 -0.259860 -1.610167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381116 0.000000 3 C 2.416887 1.385030 0.000000 4 C 3.390142 2.765522 2.364559 0.000000 5 C 2.765522 2.410431 2.752613 1.381116 0.000000 6 C 2.364559 2.752613 3.372225 2.416887 1.385030 7 H 1.074448 2.142017 3.386047 4.240083 3.348830 8 H 2.116722 1.076200 2.119882 3.054833 2.461614 9 H 3.054833 2.461614 3.042775 2.116722 1.076200 10 H 2.795250 3.355746 3.696354 2.659297 2.126328 11 H 2.776690 3.351267 4.235960 3.384330 2.145349 12 H 1.075553 2.125710 2.661887 3.701195 3.352523 13 H 3.384330 2.145349 1.076979 2.776690 3.351267 14 H 2.659297 2.126328 1.077682 2.795250 3.355746 15 H 3.701195 3.352523 2.776539 1.075553 2.125710 16 H 4.240083 3.348830 2.758075 1.074448 2.142017 6 7 8 9 10 6 C 0.000000 7 H 2.758075 0.000000 8 H 3.042775 2.475876 0.000000 9 H 2.119882 3.425706 2.033389 0.000000 10 H 1.077682 3.312675 3.884778 3.068381 0.000000 11 H 1.076979 2.749489 3.425750 2.481884 1.814829 12 H 2.776539 1.816385 3.066940 3.883885 2.792145 13 H 4.235960 4.262758 2.481884 3.425750 4.630960 14 H 3.696354 3.705955 3.068381 3.884778 3.719351 15 H 2.661887 4.624195 3.883885 3.066940 2.449377 16 H 3.386047 5.069526 3.425706 2.475876 3.705955 11 12 13 14 15 11 H 0.000000 12 H 3.312549 0.000000 13 H 5.075577 3.706876 0.000000 14 H 4.630960 2.449377 1.814829 0.000000 15 H 3.706876 3.709105 3.312549 2.792145 0.000000 16 H 4.262758 4.624195 2.749489 3.312675 1.816385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541988 1.606087 -0.203950 2 6 0 0.541988 1.076473 0.468348 3 6 0 1.609015 0.504031 -0.204014 4 6 0 0.541988 -1.606087 -0.203950 5 6 0 -0.541988 -1.076473 0.468348 6 6 0 -1.609015 -0.504031 -0.204014 7 1 0 -1.284086 2.185440 0.313814 8 1 0 0.455575 0.908911 1.527906 9 1 0 -0.455575 -0.908911 1.527906 10 1 0 -1.724030 -0.697219 -1.257981 11 1 0 -2.523508 -0.268846 0.313939 12 1 0 -0.465470 1.795189 -1.259980 13 1 0 2.523508 0.268846 0.313939 14 1 0 1.724030 0.697219 -1.257981 15 1 0 0.465470 -1.795189 -1.259980 16 1 0 1.284086 -2.185440 0.313814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4646610 3.6550126 2.3619153 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 227.3259960174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.565497413 A.U. after 10 cycles Convg = 0.9611D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000414293 -0.006726439 -0.012683054 2 6 0.035071961 0.011124854 0.033331415 3 6 -0.008821543 -0.010274321 0.003466310 4 6 -0.002091174 -0.011305610 0.008607361 5 6 -0.031224873 0.030244129 -0.023980992 6 6 0.007011874 -0.009185640 -0.007864747 7 1 -0.004134774 0.000565970 -0.005279663 8 1 0.008080977 -0.000869032 0.008010575 9 1 -0.007783839 0.004064253 -0.007288375 10 1 0.003235895 -0.002324950 0.002472958 11 1 0.007276224 -0.002290156 0.004202645 12 1 -0.001767327 0.000062990 -0.002236059 13 1 -0.007392690 0.001037760 -0.004485718 14 1 -0.003493024 -0.000440041 -0.003097915 15 1 0.001660837 -0.001208119 0.001977232 16 1 0.003957184 -0.002475648 0.004848028 ------------------------------------------------------------------- Cartesian Forces: Max 0.035071961 RMS 0.011452709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019753923 RMS 0.007901877 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 --- 0.00650 0.01302 0.01776 0.02006 0.02378 Eigenvalues --- 0.03666 0.04541 0.04628 0.05829 0.05836 Eigenvalues --- 0.06025 0.06112 0.06675 0.07421 0.07480 Eigenvalues --- 0.07663 0.07760 0.07802 0.07982 0.08445 Eigenvalues --- 0.09066 0.09651 0.13089 0.15502 0.15535 Eigenvalues --- 0.16324 0.17706 0.33781 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36062 0.36367 0.39203 0.40141 0.41261 Eigenvalues --- 0.43606 0.543861000.000001000.000001000.00000 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: D18 D39 D15 D40 D19 1 0.22280 0.22280 0.21997 0.21997 0.21987 D36 D16 D37 D12 D38 1 0.21987 0.21703 0.21703 0.20682 0.20682 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9081 Tangent TS vect // Eig F Eigenval 1 R1 0.06565 -0.00058 0.00000 0.04541 2 R2 0.00416 0.00000 -0.02951 0.01302 3 R3 0.00345 0.00000 0.00000 0.01776 4 R4 -0.06610 -0.00067 0.00000 0.02006 5 R5 0.00000 0.00000 0.00893 0.02378 6 R6 0.57293 0.44454 0.00000 0.03666 7 R7 -0.00416 0.00000 0.00015 0.00650 8 R8 -0.00346 0.00000 0.00111 0.04628 9 R9 -0.06565 0.00058 0.00000 0.05829 10 R10 -0.00345 0.00000 0.00425 0.05836 11 R11 -0.00416 0.00000 -0.01700 0.06025 12 R12 0.06610 0.00067 0.00000 0.06112 13 R13 0.00000 0.00000 0.00000 0.06675 14 R14 0.00346 0.00000 -0.00602 0.07421 15 R15 0.00416 0.00000 -0.00274 0.07480 16 R16 -0.57293 -0.44454 0.00000 0.07663 17 A1 -0.02891 0.00436 -0.00404 0.07760 18 A2 -0.01987 -0.04208 0.00445 0.07802 19 A3 -0.01904 -0.02975 0.00000 0.07982 20 A4 -0.00053 -0.00227 0.00000 0.08445 21 A5 -0.01269 0.01189 0.00568 0.09066 22 A6 0.01319 -0.00882 0.00000 0.09651 23 A7 -0.10960 -0.08638 0.00000 0.13089 24 A8 0.03254 -0.00451 0.00016 0.15502 25 A9 0.02286 0.04150 0.00000 0.15535 26 A10 -0.04099 -0.11158 -0.02392 0.16324 27 A11 -0.01170 0.04610 -0.00027 0.17706 28 A12 0.02133 0.03443 0.01406 0.33781 29 A13 -0.10880 -0.08372 -0.00246 0.36028 30 A14 -0.01119 0.04253 0.00000 0.36030 31 A15 -0.04094 -0.11969 0.00000 0.36030 32 A16 0.01987 0.04208 -0.00236 0.36030 33 A17 0.02891 -0.00436 0.00000 0.36059 34 A18 0.01904 0.02975 -0.00193 0.36059 35 A19 0.00053 0.00227 0.00000 0.36059 36 A20 0.01269 -0.01189 -0.00423 0.36062 37 A21 -0.01319 0.00882 0.00000 0.36367 38 A22 -0.02286 -0.04150 0.00000 0.39203 39 A23 -0.03254 0.00451 -0.00206 0.40141 40 A24 -0.02133 -0.03443 0.00198 0.41261 41 A25 0.10880 0.08372 0.00000 0.43606 42 A26 0.04094 0.11969 -0.05755 0.54386 43 A27 0.01119 -0.04253 0.000001000.00000 44 A28 0.10960 0.08638 0.000001000.00000 45 A29 0.01170 -0.04610 0.000001000.00000 46 A30 0.04099 0.11158 0.000001000.00000 47 D1 0.17163 0.24317 0.000001000.00000 48 D2 0.17003 0.24043 0.000001000.00000 49 D3 -0.01249 0.05715 0.000001000.00000 50 D4 -0.01408 0.05441 0.000001000.00000 51 D5 0.06092 0.04411 0.000001000.00000 52 D6 0.17128 0.22914 0.000001000.00000 53 D7 -0.01184 0.05444 0.000001000.00000 54 D8 0.05910 0.04958 0.000001000.00000 55 D9 0.16946 0.23461 0.000001000.00000 56 D10 -0.01366 0.05991 0.000001000.00000 57 D11 -0.00004 0.00194 0.000001000.00000 58 D12 -0.00600 0.03124 0.000001000.00000 59 D13 -0.00189 0.03827 0.000001000.00000 60 D14 0.00145 -0.03922 0.000001000.00000 61 D15 -0.00451 -0.00992 0.000001000.00000 62 D16 -0.00040 -0.00289 0.000001000.00000 63 D17 0.00630 -0.02543 0.000001000.00000 64 D18 0.00034 0.00387 0.000001000.00000 65 D19 0.00445 0.01090 0.000001000.00000 66 D20 -0.06061 -0.05053 0.000001000.00000 67 D21 -0.05901 -0.04779 0.000001000.00000 68 D22 0.01249 -0.05715 0.000001000.00000 69 D23 0.01408 -0.05441 0.000001000.00000 70 D24 -0.17163 -0.24317 0.000001000.00000 71 D25 -0.17003 -0.24043 0.000001000.00000 72 D26 0.01184 -0.05444 0.000001000.00000 73 D27 -0.17128 -0.22914 0.000001000.00000 74 D28 0.01366 -0.05991 0.000001000.00000 75 D29 -0.16946 -0.23461 0.000001000.00000 76 D30 0.06061 0.05053 0.000001000.00000 77 D31 0.05901 0.04779 0.000001000.00000 78 D32 0.00004 -0.00194 0.000001000.00000 79 D33 -0.00630 0.02543 0.000001000.00000 80 D34 -0.00145 0.03922 0.000001000.00000 81 D35 0.00189 -0.03827 0.000001000.00000 82 D36 -0.00445 -0.01090 0.000001000.00000 83 D37 0.00040 0.00289 0.000001000.00000 84 D38 0.00600 -0.03124 0.000001000.00000 85 D39 -0.00034 -0.00387 0.000001000.00000 86 D40 0.00451 0.00992 0.000001000.00000 87 D41 -0.06092 -0.04411 0.000001000.00000 88 D42 -0.05910 -0.04958 0.000001000.00000 RFO step: Lambda0=4.540776750D-02 Lambda=-3.36214038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04419709 RMS(Int)= 0.00119142 Iteration 2 RMS(Cart)= 0.00160084 RMS(Int)= 0.00032250 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00032249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032249 ClnCor: largest displacement from symmetrization is 8.90D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60993 -0.01352 0.00000 -0.00225 -0.00223 2.60770 R2 2.03041 -0.00136 0.00000 -0.00136 -0.00136 2.02905 R3 2.03250 -0.00111 0.00000 -0.00132 -0.00132 2.03118 R4 2.61733 -0.01563 0.00000 -0.00448 -0.00450 2.61283 R5 2.03372 -0.00360 0.00000 0.00098 0.00098 2.03470 R6 4.46837 0.01268 0.00000 -0.09143 -0.09143 4.37694 R7 2.03520 -0.00298 0.00000 -0.00303 -0.00303 2.03217 R8 2.03652 -0.00232 0.00000 -0.00251 -0.00251 2.03401 R9 2.60993 -0.01352 0.00000 -0.00225 -0.00223 2.60770 R10 2.03250 -0.00111 0.00000 -0.00132 -0.00132 2.03118 R11 2.03041 -0.00136 0.00000 -0.00136 -0.00136 2.02905 R12 2.61733 -0.01563 0.00000 -0.00448 -0.00450 2.61283 R13 2.03372 -0.00360 0.00000 0.00098 0.00098 2.03470 R14 2.03652 -0.00232 0.00000 -0.00251 -0.00251 2.03401 R15 2.03520 -0.00298 0.00000 -0.00303 -0.00303 2.03217 R16 4.46837 0.01268 0.00000 -0.09143 -0.09143 4.37694 A1 2.11096 -0.00102 0.00000 0.00121 0.00110 2.11207 A2 2.08234 -0.00087 0.00000 -0.00203 -0.00145 2.08089 A3 2.01249 0.00240 0.00000 0.00503 0.00448 2.01697 A4 2.12567 0.00643 0.00000 -0.01471 -0.01509 2.11058 A5 2.06683 -0.00428 0.00000 0.00156 0.00109 2.06791 A6 2.06627 -0.00405 0.00000 0.00192 0.00144 2.06771 A7 1.59197 0.01049 0.00000 0.04232 0.04283 1.63479 A8 2.10709 -0.00124 0.00000 0.00211 0.00206 2.10915 A9 2.07476 -0.00035 0.00000 -0.00066 -0.00014 2.07462 A10 1.76021 0.00112 0.00000 -0.01226 -0.01277 1.74745 A11 1.78049 -0.01509 0.00000 -0.04851 -0.04871 1.73178 A12 2.00300 0.00292 0.00000 0.00635 0.00570 2.00870 A13 1.58278 0.01090 0.00000 0.04558 0.04612 1.62890 A14 1.76092 -0.01410 0.00000 -0.04620 -0.04641 1.71451 A15 1.74115 0.00140 0.00000 -0.01130 -0.01177 1.72937 A16 2.08234 -0.00087 0.00000 -0.00203 -0.00145 2.08089 A17 2.11096 -0.00102 0.00000 0.00121 0.00110 2.11207 A18 2.01249 0.00240 0.00000 0.00503 0.00448 2.01697 A19 2.12567 0.00643 0.00000 -0.01471 -0.01509 2.11058 A20 2.06683 -0.00428 0.00000 0.00156 0.00109 2.06791 A21 2.06627 -0.00405 0.00000 0.00192 0.00144 2.06771 A22 2.07476 -0.00035 0.00000 -0.00066 -0.00014 2.07462 A23 2.10709 -0.00124 0.00000 0.00211 0.00206 2.10915 A24 2.00300 0.00292 0.00000 0.00635 0.00570 2.00870 A25 1.58278 0.01090 0.00000 0.04558 0.04612 1.62890 A26 1.74115 0.00140 0.00000 -0.01130 -0.01177 1.72937 A27 1.76092 -0.01410 0.00000 -0.04620 -0.04641 1.71451 A28 1.59197 0.01049 0.00000 0.04232 0.04283 1.63479 A29 1.78049 -0.01509 0.00000 -0.04851 -0.04871 1.73178 A30 1.76021 0.00112 0.00000 -0.01225 -0.01277 1.74745 D1 -2.96763 -0.01093 0.00000 -0.06241 -0.06219 -3.02982 D2 0.41346 -0.00111 0.00000 -0.00858 -0.00852 0.40494 D3 -0.25774 -0.00902 0.00000 -0.05007 -0.05006 -0.30779 D4 3.12336 0.00079 0.00000 0.00377 0.00361 3.12697 D5 -1.54360 0.01975 0.00000 0.07962 0.07942 -1.46418 D6 2.93499 0.01218 0.00000 0.06760 0.06738 3.00237 D7 0.27930 0.00832 0.00000 0.04788 0.04784 0.32715 D8 1.35857 0.00991 0.00000 0.02575 0.02572 1.38428 D9 -0.44603 0.00233 0.00000 0.01374 0.01367 -0.43236 D10 -3.10172 -0.00153 0.00000 -0.00599 -0.00586 -3.10758 D11 -0.00144 0.00020 0.00000 0.00019 0.00019 -0.00124 D12 2.09394 0.00003 0.00000 0.00277 0.00221 2.09615 D13 -2.12369 -0.00120 0.00000 -0.00923 -0.00925 -2.13295 D14 2.12141 0.00158 0.00000 0.01069 0.01068 2.13209 D15 -2.06639 0.00141 0.00000 0.01327 0.01270 -2.05370 D16 -0.00084 0.00018 0.00000 0.00127 0.00123 0.00039 D17 -2.09390 0.00007 0.00000 -0.00291 -0.00233 -2.09623 D18 0.00148 -0.00009 0.00000 -0.00032 -0.00031 0.00116 D19 2.06703 -0.00133 0.00000 -0.01233 -0.01178 2.05525 D20 1.53842 -0.01913 0.00000 -0.07736 -0.07719 1.46123 D21 -1.36367 -0.00932 0.00000 -0.02352 -0.02352 -1.38719 D22 -0.25774 -0.00902 0.00000 -0.05007 -0.05006 -0.30779 D23 3.12336 0.00079 0.00000 0.00377 0.00361 3.12697 D24 -2.96763 -0.01093 0.00000 -0.06241 -0.06219 -3.02982 D25 0.41346 -0.00111 0.00000 -0.00858 -0.00852 0.40494 D26 0.27930 0.00832 0.00000 0.04788 0.04784 0.32715 D27 2.93499 0.01218 0.00000 0.06760 0.06738 3.00237 D28 -3.10172 -0.00153 0.00000 -0.00599 -0.00586 -3.10758 D29 -0.44603 0.00233 0.00000 0.01373 0.01367 -0.43236 D30 1.53842 -0.01913 0.00000 -0.07736 -0.07719 1.46123 D31 -1.36367 -0.00932 0.00000 -0.02352 -0.02352 -1.38719 D32 -0.00144 0.00020 0.00000 0.00019 0.00019 -0.00124 D33 -2.09390 0.00007 0.00000 -0.00291 -0.00233 -2.09623 D34 2.12141 0.00158 0.00000 0.01069 0.01068 2.13209 D35 -2.12369 -0.00120 0.00000 -0.00923 -0.00925 -2.13295 D36 2.06703 -0.00133 0.00000 -0.01233 -0.01178 2.05525 D37 -0.00084 0.00018 0.00000 0.00127 0.00123 0.00039 D38 2.09394 0.00003 0.00000 0.00277 0.00221 2.09615 D39 0.00148 -0.00009 0.00000 -0.00032 -0.00031 0.00116 D40 -2.06639 0.00141 0.00000 0.01327 0.01270 -2.05370 D41 -1.54360 0.01975 0.00000 0.07962 0.07942 -1.46418 D42 1.35857 0.00991 0.00000 0.02575 0.02572 1.38428 Item Value Threshold Converged? Maximum Force 0.019754 0.000450 NO RMS Force 0.007902 0.000300 NO Maximum Displacement 0.114891 0.001800 NO RMS Displacement 0.044325 0.001200 NO Predicted change in Energy=-1.279589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002718 -0.622827 2.558625 2 6 0 -0.159218 -1.185493 1.622604 3 6 0 0.690025 -0.398301 0.867068 4 6 0 -0.935403 0.108194 -0.703321 5 6 0 -1.901018 -0.642278 -0.064102 6 6 0 -2.628215 -0.117072 0.988068 7 1 0 -1.587885 -1.237510 3.216374 8 1 0 -0.356425 -2.191188 1.292438 9 1 0 -1.896631 -1.710043 -0.202590 10 1 0 -2.662920 0.951371 1.113609 11 1 0 -3.464039 -0.652252 1.402093 12 1 0 -0.809073 0.375494 2.906710 13 1 0 1.434704 -0.843229 0.231515 14 1 0 0.916661 0.597151 1.208019 15 1 0 -0.936869 1.176436 -0.584312 16 1 0 -0.441574 -0.259316 -1.583070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379935 0.000000 3 C 2.403571 1.382649 0.000000 4 C 3.343534 2.772367 2.316177 0.000000 5 C 2.772367 2.484739 2.764074 1.379935 0.000000 6 C 2.316177 2.764074 3.332333 2.403571 1.382649 7 H 1.073726 2.141004 3.378222 4.195314 3.348712 8 H 2.116761 1.076718 2.119066 3.099263 2.573925 9 H 3.099263 2.573925 3.091218 2.116761 1.076718 10 H 2.706001 3.330734 3.622793 2.645089 2.123020 11 H 2.719657 3.354819 4.196068 3.377136 2.143096 12 H 1.074852 2.123187 2.646921 3.622118 3.324745 13 H 3.377136 2.143096 1.075378 2.719657 3.354819 14 H 2.645089 2.123020 1.076353 2.706001 3.330734 15 H 3.622118 3.324745 2.689439 1.074852 2.123187 16 H 4.195314 3.348712 2.702408 1.073726 2.141004 6 7 8 9 10 6 C 0.000000 7 H 2.702408 0.000000 8 H 3.091218 2.475383 0.000000 9 H 2.119066 3.465245 2.199738 0.000000 10 H 1.076353 3.220018 3.902252 3.066383 0.000000 11 H 1.075378 2.674713 3.469526 2.480060 1.815661 12 H 2.689439 1.817752 3.065717 3.898718 2.642649 13 H 4.196068 4.266250 2.480060 3.469526 4.559518 14 H 3.622793 3.697596 3.066383 3.902252 3.598302 15 H 2.646921 4.549304 3.898718 3.065717 2.431633 16 H 3.378222 5.030462 3.465245 2.475383 3.697596 11 12 13 14 15 11 H 0.000000 12 H 3.220090 0.000000 13 H 5.040279 3.698174 0.000000 14 H 4.559518 2.431633 1.815661 0.000000 15 H 3.698174 3.584003 3.220090 2.642649 0.000000 16 H 4.266250 4.549304 2.674713 3.220018 1.817752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554706 1.577056 -0.203720 2 6 0 0.554706 1.111658 0.472174 3 6 0 1.591163 0.494280 -0.203340 4 6 0 0.554706 -1.577056 -0.203720 5 6 0 -0.554706 -1.111658 0.472174 6 6 0 -1.591163 -0.494280 -0.203340 7 1 0 -1.312227 2.145798 0.301831 8 1 0 0.489937 0.984720 1.539420 9 1 0 -0.489937 -0.984720 1.539420 10 1 0 -1.680428 -0.642734 -1.265662 11 1 0 -2.508033 -0.246720 0.301139 12 1 0 -0.499002 1.721124 -1.267416 13 1 0 2.508033 0.246720 0.301139 14 1 0 1.680428 0.642734 -1.265662 15 1 0 0.499002 -1.721124 -1.267416 16 1 0 1.312227 -2.145798 0.301831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4895785 3.6875307 2.3868510 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 227.9527500500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.578312396 A.U. after 11 cycles Convg = 0.3708D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002872255 -0.006591674 -0.010865191 2 6 0.025074148 0.012565014 0.024586487 3 6 -0.007429300 -0.008882906 -0.000318195 4 6 0.001237497 -0.010987400 0.006891881 5 6 -0.021484378 0.026036951 -0.015861479 6 6 0.005736428 -0.009321094 -0.003796363 7 1 -0.002681778 0.000171703 -0.003545381 8 1 0.006770672 -0.000481583 0.006731311 9 1 -0.006477667 0.003632364 -0.006019156 10 1 0.001877014 -0.001581424 0.001741306 11 1 0.005035926 -0.001961166 0.002915070 12 1 -0.001058363 -0.000124367 -0.000947008 13 1 -0.005182293 0.000387237 -0.003270817 14 1 -0.002054852 -0.000330928 -0.002173546 15 1 0.000981696 -0.000700058 0.000760667 16 1 0.002527503 -0.001830668 0.003170414 ------------------------------------------------------------------- Cartesian Forces: Max 0.026036951 RMS 0.008791593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015240109 RMS 0.005895266 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 --- 0.00637 0.01580 0.01719 0.02035 0.02657 Eigenvalues --- 0.03814 0.04478 0.04830 0.05783 0.05887 Eigenvalues --- 0.06148 0.06263 0.06887 0.07276 0.07433 Eigenvalues --- 0.07667 0.07676 0.07826 0.07860 0.08651 Eigenvalues --- 0.09324 0.09354 0.13623 0.15271 0.15300 Eigenvalues --- 0.16212 0.17907 0.33703 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.39218 0.40180 0.41226 Eigenvalues --- 0.43575 0.539001000.000001000.000001000.00000 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: D39 D18 D40 D15 D36 1 0.22184 0.22184 0.21916 0.21916 0.21902 D19 D37 D16 D12 D38 1 0.21902 0.21634 0.21634 0.20779 0.20779 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8877 Tangent TS vect // Eig F Eigenval 1 R1 0.06570 -0.00033 0.00000 0.04478 2 R2 0.00416 0.00000 -0.02318 0.01580 3 R3 0.00346 0.00000 0.00000 0.01719 4 R4 -0.06596 -0.00058 0.00000 0.02035 5 R5 0.00000 0.00000 0.01447 0.02657 6 R6 0.57336 0.42693 0.00000 0.03814 7 R7 -0.00416 0.00000 0.00017 0.00637 8 R8 -0.00346 0.00000 0.00088 0.04830 9 R9 -0.06570 0.00033 0.00000 0.05783 10 R10 -0.00346 0.00000 0.00020 0.05887 11 R11 -0.00416 0.00000 -0.01414 0.06148 12 R12 0.06596 0.00058 0.00000 0.06263 13 R13 0.00000 0.00000 0.00000 0.06887 14 R14 0.00346 0.00000 -0.00662 0.07276 15 R15 0.00416 0.00000 -0.00203 0.07433 16 R16 -0.57336 -0.42693 0.00000 0.07667 17 A1 -0.03038 0.01647 0.00097 0.07676 18 A2 -0.01821 -0.04605 0.00104 0.07826 19 A3 -0.01746 -0.03339 0.00000 0.07860 20 A4 -0.00036 -0.00185 0.00000 0.08651 21 A5 -0.01260 0.01413 0.00000 0.09324 22 A6 0.01294 -0.01156 0.00526 0.09354 23 A7 -0.10873 -0.08281 0.00000 0.13623 24 A8 0.03348 -0.01646 0.00008 0.15271 25 A9 0.02074 0.04644 0.00000 0.15300 26 A10 -0.04110 -0.11319 -0.01643 0.16212 27 A11 -0.01208 0.04996 -0.00015 0.17907 28 A12 0.01948 0.03677 0.01108 0.33703 29 A13 -0.10825 -0.08104 -0.00126 0.36029 30 A14 -0.01161 0.04682 -0.00161 0.36030 31 A15 -0.04101 -0.11879 0.00000 0.36030 32 A16 0.01821 0.04605 0.00000 0.36030 33 A17 0.03038 -0.01647 0.00000 0.36059 34 A18 0.01746 0.03339 -0.00125 0.36059 35 A19 0.00036 0.00185 0.00000 0.36059 36 A20 0.01260 -0.01413 -0.00258 0.36063 37 A21 -0.01294 0.01156 0.00000 0.36367 38 A22 -0.02074 -0.04644 0.00000 0.39218 39 A23 -0.03348 0.01646 -0.00337 0.40180 40 A24 -0.01948 -0.03677 0.00151 0.41226 41 A25 0.10825 0.08104 0.00000 0.43575 42 A26 0.04101 0.11879 -0.04018 0.53900 43 A27 0.01161 -0.04682 0.000001000.00000 44 A28 0.10873 0.08281 0.000001000.00000 45 A29 0.01208 -0.04996 0.000001000.00000 46 A30 0.04110 0.11319 0.000001000.00000 47 D1 0.17172 0.24348 0.000001000.00000 48 D2 0.16970 0.24255 0.000001000.00000 49 D3 -0.01235 0.06371 0.000001000.00000 50 D4 -0.01438 0.06278 0.000001000.00000 51 D5 0.06121 0.04354 0.000001000.00000 52 D6 0.17136 0.23349 0.000001000.00000 53 D7 -0.01184 0.06218 0.000001000.00000 54 D8 0.05906 0.04868 0.000001000.00000 55 D9 0.16921 0.23863 0.000001000.00000 56 D10 -0.01400 0.06732 0.000001000.00000 57 D11 0.00003 0.00191 0.000001000.00000 58 D12 -0.00491 0.03974 0.000001000.00000 59 D13 0.00017 0.05718 0.000001000.00000 60 D14 -0.00046 -0.05724 0.000001000.00000 61 D15 -0.00540 -0.01940 0.000001000.00000 62 D16 -0.00032 -0.00197 0.000001000.00000 63 D17 0.00518 -0.03557 0.000001000.00000 64 D18 0.00025 0.00226 0.000001000.00000 65 D19 0.00533 0.01970 0.000001000.00000 66 D20 -0.06101 -0.04875 0.000001000.00000 67 D21 -0.05899 -0.04782 0.000001000.00000 68 D22 0.01235 -0.06371 0.000001000.00000 69 D23 0.01438 -0.06278 0.000001000.00000 70 D24 -0.17172 -0.24348 0.000001000.00000 71 D25 -0.16970 -0.24255 0.000001000.00000 72 D26 0.01184 -0.06218 0.000001000.00000 73 D27 -0.17136 -0.23349 0.000001000.00000 74 D28 0.01400 -0.06732 0.000001000.00000 75 D29 -0.16921 -0.23863 0.000001000.00000 76 D30 0.06101 0.04875 0.000001000.00000 77 D31 0.05899 0.04782 0.000001000.00000 78 D32 -0.00003 -0.00191 0.000001000.00000 79 D33 -0.00518 0.03557 0.000001000.00000 80 D34 0.00046 0.05724 0.000001000.00000 81 D35 -0.00017 -0.05718 0.000001000.00000 82 D36 -0.00533 -0.01970 0.000001000.00000 83 D37 0.00032 0.00197 0.000001000.00000 84 D38 0.00491 -0.03974 0.000001000.00000 85 D39 -0.00025 -0.00226 0.000001000.00000 86 D40 0.00540 0.01940 0.000001000.00000 87 D41 -0.06121 -0.04354 0.000001000.00000 88 D42 -0.05906 -0.04868 0.000001000.00000 RFO step: Lambda0=4.477611470D-02 Lambda=-2.50021644D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.04437802 RMS(Int)= 0.00108329 Iteration 2 RMS(Cart)= 0.00160114 RMS(Int)= 0.00024245 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00024245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024245 ClnCor: largest displacement from symmetrization is 1.93D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60770 -0.00875 0.00000 -0.00023 -0.00021 2.60749 R2 2.02905 -0.00081 0.00000 -0.00083 -0.00083 2.02821 R3 2.03118 -0.00061 0.00000 -0.00065 -0.00065 2.03052 R4 2.61283 -0.01026 0.00000 -0.00236 -0.00238 2.61045 R5 2.03470 -0.00285 0.00000 0.00045 0.00045 2.03515 R6 4.37694 0.00752 0.00000 -0.10023 -0.10024 4.27670 R7 2.03217 -0.00182 0.00000 -0.00196 -0.00196 2.03021 R8 2.03401 -0.00143 0.00000 -0.00166 -0.00166 2.03236 R9 2.60770 -0.00875 0.00000 -0.00023 -0.00021 2.60749 R10 2.03118 -0.00061 0.00000 -0.00065 -0.00065 2.03052 R11 2.02905 -0.00081 0.00000 -0.00083 -0.00083 2.02821 R12 2.61283 -0.01026 0.00000 -0.00236 -0.00238 2.61045 R13 2.03470 -0.00285 0.00000 0.00045 0.00045 2.03515 R14 2.03401 -0.00143 0.00000 -0.00166 -0.00166 2.03236 R15 2.03217 -0.00182 0.00000 -0.00196 -0.00196 2.03021 R16 4.37694 0.00752 0.00000 -0.10024 -0.10024 4.27670 A1 2.11207 -0.00092 0.00000 -0.00028 -0.00052 2.11154 A2 2.08089 -0.00035 0.00000 -0.00170 -0.00110 2.07979 A3 2.01697 0.00141 0.00000 0.00207 0.00173 2.01870 A4 2.11058 0.00606 0.00000 -0.00568 -0.00596 2.10462 A5 2.06791 -0.00395 0.00000 -0.00269 -0.00295 2.06496 A6 2.06771 -0.00381 0.00000 -0.00240 -0.00268 2.06503 A7 1.63479 0.00791 0.00000 0.04253 0.04247 1.67727 A8 2.10915 -0.00104 0.00000 0.00032 0.00022 2.10937 A9 2.07462 0.00004 0.00000 0.00042 0.00101 2.07563 A10 1.74745 0.00117 0.00000 -0.00719 -0.00738 1.74006 A11 1.73178 -0.01147 0.00000 -0.04858 -0.04862 1.68316 A12 2.00870 0.00184 0.00000 0.00422 0.00370 2.01240 A13 1.62890 0.00812 0.00000 0.04521 0.04518 1.67408 A14 1.71451 -0.01058 0.00000 -0.04396 -0.04401 1.67050 A15 1.72937 0.00163 0.00000 -0.00359 -0.00374 1.72564 A16 2.08089 -0.00035 0.00000 -0.00170 -0.00110 2.07979 A17 2.11207 -0.00092 0.00000 -0.00028 -0.00052 2.11154 A18 2.01697 0.00141 0.00000 0.00207 0.00173 2.01870 A19 2.11058 0.00606 0.00000 -0.00568 -0.00596 2.10462 A20 2.06791 -0.00395 0.00000 -0.00269 -0.00295 2.06496 A21 2.06771 -0.00381 0.00000 -0.00240 -0.00268 2.06503 A22 2.07462 0.00004 0.00000 0.00042 0.00101 2.07563 A23 2.10915 -0.00104 0.00000 0.00032 0.00022 2.10937 A24 2.00870 0.00184 0.00000 0.00422 0.00370 2.01240 A25 1.62890 0.00812 0.00000 0.04521 0.04518 1.67408 A26 1.72937 0.00163 0.00000 -0.00359 -0.00374 1.72564 A27 1.71451 -0.01058 0.00000 -0.04397 -0.04401 1.67050 A28 1.63479 0.00791 0.00000 0.04253 0.04247 1.67727 A29 1.73178 -0.01147 0.00000 -0.04858 -0.04862 1.68316 A30 1.74745 0.00117 0.00000 -0.00719 -0.00738 1.74006 D1 -3.02982 -0.00800 0.00000 -0.05258 -0.05256 -3.08238 D2 0.40494 -0.00075 0.00000 -0.01052 -0.01051 0.39443 D3 -0.30779 -0.00727 0.00000 -0.05183 -0.05186 -0.35965 D4 3.12697 -0.00003 0.00000 -0.00977 -0.00981 3.11716 D5 -1.46418 0.01524 0.00000 0.07817 0.07816 -1.38602 D6 3.00237 0.00908 0.00000 0.05976 0.05973 3.06209 D7 0.32715 0.00656 0.00000 0.04666 0.04666 0.37380 D8 1.38428 0.00797 0.00000 0.03607 0.03607 1.42035 D9 -0.43236 0.00181 0.00000 0.01765 0.01763 -0.41473 D10 -3.10758 -0.00071 0.00000 0.00455 0.00457 -3.10302 D11 -0.00124 0.00014 0.00000 0.00058 0.00058 -0.00066 D12 2.09615 -0.00019 0.00000 0.00129 0.00074 2.09689 D13 -2.13295 -0.00103 0.00000 -0.00872 -0.00892 -2.14187 D14 2.13209 0.00128 0.00000 0.01025 0.01036 2.14246 D15 -2.05370 0.00095 0.00000 0.01096 0.01051 -2.04318 D16 0.00039 0.00011 0.00000 0.00095 0.00086 0.00125 D17 -2.09623 0.00025 0.00000 -0.00125 -0.00063 -2.09686 D18 0.00116 -0.00008 0.00000 -0.00054 -0.00048 0.00069 D19 2.05525 -0.00092 0.00000 -0.01054 -0.01014 2.04512 D20 1.46123 -0.01486 0.00000 -0.07674 -0.07677 1.38446 D21 -1.38719 -0.00762 0.00000 -0.03467 -0.03473 -1.42192 D22 -0.30779 -0.00727 0.00000 -0.05183 -0.05186 -0.35965 D23 3.12697 -0.00003 0.00000 -0.00977 -0.00981 3.11716 D24 -3.02982 -0.00800 0.00000 -0.05258 -0.05256 -3.08238 D25 0.40494 -0.00075 0.00000 -0.01052 -0.01051 0.39443 D26 0.32715 0.00656 0.00000 0.04666 0.04666 0.37380 D27 3.00237 0.00908 0.00000 0.05976 0.05973 3.06209 D28 -3.10758 -0.00071 0.00000 0.00455 0.00457 -3.10302 D29 -0.43236 0.00181 0.00000 0.01765 0.01763 -0.41473 D30 1.46123 -0.01486 0.00000 -0.07674 -0.07677 1.38446 D31 -1.38719 -0.00762 0.00000 -0.03467 -0.03473 -1.42192 D32 -0.00124 0.00014 0.00000 0.00058 0.00058 -0.00066 D33 -2.09623 0.00025 0.00000 -0.00125 -0.00063 -2.09686 D34 2.13209 0.00128 0.00000 0.01025 0.01036 2.14246 D35 -2.13295 -0.00103 0.00000 -0.00872 -0.00892 -2.14187 D36 2.05525 -0.00092 0.00000 -0.01054 -0.01014 2.04512 D37 0.00039 0.00011 0.00000 0.00095 0.00086 0.00125 D38 2.09615 -0.00019 0.00000 0.00129 0.00074 2.09689 D39 0.00116 -0.00008 0.00000 -0.00054 -0.00048 0.00069 D40 -2.05370 0.00095 0.00000 0.01096 0.01051 -2.04318 D41 -1.46418 0.01524 0.00000 0.07817 0.07816 -1.38602 D42 1.38428 0.00797 0.00000 0.03607 0.03607 1.42035 Item Value Threshold Converged? Maximum Force 0.015240 0.000450 NO RMS Force 0.005895 0.000300 NO Maximum Displacement 0.120180 0.001800 NO RMS Displacement 0.044359 0.001200 NO Predicted change in Energy=-9.812222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021207 -0.620158 2.536701 2 6 0 -0.134829 -1.189745 1.645737 3 6 0 0.670509 -0.396800 0.851443 4 6 0 -0.917617 0.097965 -0.683106 5 6 0 -1.924837 -0.631902 -0.085851 6 6 0 -2.609374 -0.125830 1.002053 7 1 0 -1.610952 -1.229129 3.194953 8 1 0 -0.293376 -2.213503 1.351426 9 1 0 -1.960228 -1.693615 -0.262909 10 1 0 -2.610400 0.936832 1.167572 11 1 0 -3.441647 -0.657255 1.425278 12 1 0 -0.863030 0.393183 2.857147 13 1 0 1.412720 -0.833848 0.209319 14 1 0 0.864587 0.616488 1.155140 15 1 0 -0.882654 1.161519 -0.534122 16 1 0 -0.418263 -0.265066 -1.561055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379823 0.000000 3 C 2.398309 1.381388 0.000000 4 C 3.300544 2.773890 2.263135 0.000000 5 C 2.773890 2.552198 2.769407 1.379823 0.000000 6 C 2.263135 2.769407 3.294501 2.398309 1.381388 7 H 1.073285 2.140225 3.374889 4.157071 3.349459 8 H 2.115032 1.076957 2.116475 3.141955 2.688660 9 H 3.141955 2.688660 3.137560 2.115032 1.076957 10 H 2.612330 3.298397 3.555682 2.644659 2.121790 11 H 2.663676 3.356664 4.160162 3.374370 2.141230 12 H 1.074507 2.122134 2.645498 3.552960 3.292335 13 H 3.374370 2.141230 1.074342 2.663676 3.356664 14 H 2.644659 2.121790 1.075476 2.612330 3.298397 15 H 3.552960 3.292335 2.600089 1.074507 2.122134 16 H 4.157071 3.349459 2.650080 1.073285 2.140225 6 7 8 9 10 6 C 0.000000 7 H 2.650080 0.000000 8 H 3.137560 2.470545 0.000000 9 H 2.116475 3.506358 2.377973 0.000000 10 H 1.075476 3.130584 3.914973 3.064025 0.000000 11 H 1.074342 2.609642 3.512687 2.473584 1.816177 12 H 2.600089 1.818075 3.063741 3.910666 2.490686 13 H 4.160162 4.267651 2.473584 3.512687 4.498783 14 H 3.555682 3.700733 3.064025 3.914973 3.489743 15 H 2.645498 4.489055 3.910666 3.063741 2.435436 16 H 3.374889 4.997153 3.506358 2.470545 3.700733 11 12 13 14 15 11 H 0.000000 12 H 3.130964 0.000000 13 H 5.007456 3.700761 0.000000 14 H 4.498783 2.435436 1.816177 0.000000 15 H 3.700761 3.477273 3.130964 2.490686 0.000000 16 H 4.267651 4.489055 2.609642 3.130584 1.818075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568135 1.549394 -0.200802 2 6 0 0.568135 1.142651 0.468050 3 6 0 1.576820 0.476522 -0.200577 4 6 0 0.568135 -1.549394 -0.200802 5 6 0 -0.568135 -1.142651 0.468050 6 6 0 -1.576820 -0.476522 -0.200577 7 1 0 -1.331331 2.114342 0.299504 8 1 0 0.528742 1.064951 1.541477 9 1 0 -0.528742 -1.064951 1.541477 10 1 0 -1.646896 -0.576465 -1.269104 11 1 0 -2.493862 -0.222055 0.297913 12 1 0 -0.537455 1.653481 -1.269815 13 1 0 2.493862 0.222055 0.297913 14 1 0 1.646896 0.576465 -1.269104 15 1 0 0.537455 -1.653481 -1.269815 16 1 0 1.331331 -2.114342 0.299504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5049100 3.7341861 2.4081208 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.6064148574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.588105949 A.U. after 10 cycles Convg = 0.8787D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003942824 -0.005713835 -0.009324371 2 6 0.017276312 0.011858143 0.017761315 3 6 -0.006524204 -0.007103698 -0.002269458 4 6 0.002505781 -0.009739150 0.005831611 5 6 -0.014208614 0.021129804 -0.010305216 6 6 0.005080961 -0.008415965 -0.001238373 7 1 -0.001440955 -0.000122072 -0.002108027 8 1 0.005735280 -0.000225872 0.005718183 9 1 -0.005454484 0.003245362 -0.005035703 10 1 0.000477584 -0.000968660 0.000720502 11 1 0.003147585 -0.001476385 0.001676208 12 1 -0.000234166 -0.000398626 0.000227311 13 1 -0.003288833 -0.000042508 -0.002019515 14 1 -0.000611213 -0.000468295 -0.001045290 15 1 0.000169400 -0.000297820 -0.000384725 16 1 0.001312391 -0.001260423 0.001795548 ------------------------------------------------------------------- Cartesian Forces: Max 0.021129804 RMS 0.006698543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011374603 RMS 0.004302897 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 --- 0.00628 0.01653 0.01740 0.02058 0.02818 Eigenvalues --- 0.03929 0.04409 0.05037 0.05719 0.05888 Eigenvalues --- 0.06347 0.06450 0.06983 0.07085 0.07196 Eigenvalues --- 0.07744 0.07814 0.07848 0.07908 0.08880 Eigenvalues --- 0.09018 0.09565 0.14178 0.15081 0.15097 Eigenvalues --- 0.16052 0.18187 0.33623 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.39221 0.40180 0.41226 Eigenvalues --- 0.43512 0.536201000.000001000.000001000.00000 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: D39 D18 D36 D19 D40 1 0.22094 0.22094 0.21823 0.21823 0.21813 D15 D37 D16 D33 D17 1 0.21813 0.21542 0.21542 0.20864 0.20864 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8598 Tangent TS vect // Eig F Eigenval 1 R1 0.06565 -0.00012 0.00000 0.04409 2 R2 0.00417 0.00000 0.00000 0.01653 3 R3 0.00346 0.00000 -0.01726 0.01740 4 R4 -0.06578 -0.00037 0.00000 0.02058 5 R5 0.00000 0.00000 0.01323 0.02818 6 R6 0.57431 0.40328 0.00000 0.03929 7 R7 -0.00416 0.00000 0.00002 0.00628 8 R8 -0.00346 0.00000 0.00072 0.05037 9 R9 -0.06565 0.00012 0.00000 0.05719 10 R10 -0.00346 0.00000 -0.00047 0.05888 11 R11 -0.00417 0.00000 0.00000 0.06347 12 R12 0.06578 0.00037 -0.01017 0.06450 13 R13 0.00000 0.00000 0.00000 0.06983 14 R14 0.00346 0.00000 -0.00690 0.07085 15 R15 0.00416 0.00000 -0.00112 0.07196 16 R16 -0.57431 -0.40328 0.00000 0.07744 17 A1 -0.03270 0.02845 -0.00030 0.07814 18 A2 -0.01703 -0.05152 0.00000 0.07848 19 A3 -0.01633 -0.03744 -0.00094 0.07908 20 A4 -0.00024 -0.00133 0.00000 0.08880 21 A5 -0.01225 0.01550 0.00000 0.09018 22 A6 0.01247 -0.01375 0.00397 0.09565 23 A7 -0.10813 -0.07802 0.00000 0.14178 24 A8 0.03499 -0.02827 0.00004 0.15081 25 A9 0.01883 0.05185 0.00000 0.15097 26 A10 -0.04165 -0.11523 -0.01102 0.16052 27 A11 -0.01186 0.05412 0.00001 0.18187 28 A12 0.01784 0.03943 0.00833 0.33623 29 A13 -0.10791 -0.07740 -0.00070 0.36029 30 A14 -0.01149 0.05139 -0.00097 0.36030 31 A15 -0.04154 -0.11869 0.00000 0.36030 32 A16 0.01703 0.05152 0.00000 0.36030 33 A17 0.03270 -0.02845 0.00000 0.36059 34 A18 0.01633 0.03744 -0.00077 0.36059 35 A19 0.00024 0.00133 0.00000 0.36059 36 A20 0.01225 -0.01550 -0.00148 0.36063 37 A21 -0.01247 0.01375 0.00000 0.36367 38 A22 -0.01883 -0.05185 0.00000 0.39221 39 A23 -0.03499 0.02827 -0.00346 0.40180 40 A24 -0.01784 -0.03943 0.00095 0.41226 41 A25 0.10791 0.07740 0.00000 0.43512 42 A26 0.04154 0.11869 -0.02790 0.53620 43 A27 0.01149 -0.05139 0.000001000.00000 44 A28 0.10813 0.07802 0.000001000.00000 45 A29 0.01186 -0.05412 0.000001000.00000 46 A30 0.04165 0.11523 0.000001000.00000 47 D1 0.17131 0.24411 0.000001000.00000 48 D2 0.16902 0.24525 0.000001000.00000 49 D3 -0.01249 0.07007 0.000001000.00000 50 D4 -0.01478 0.07121 0.000001000.00000 51 D5 0.06064 0.04205 0.000001000.00000 52 D6 0.17099 0.23816 0.000001000.00000 53 D7 -0.01215 0.07060 0.000001000.00000 54 D8 0.05829 0.04640 0.000001000.00000 55 D9 0.16864 0.24251 0.000001000.00000 56 D10 -0.01450 0.07495 0.000001000.00000 57 D11 0.00005 0.00150 0.000001000.00000 58 D12 -0.00361 0.04961 0.000001000.00000 59 D13 0.00262 0.07699 0.000001000.00000 60 D14 -0.00280 -0.07652 0.000001000.00000 61 D15 -0.00646 -0.02841 0.000001000.00000 62 D16 -0.00023 -0.00103 0.000001000.00000 63 D17 0.00381 -0.04681 0.000001000.00000 64 D18 0.00016 0.00131 0.000001000.00000 65 D19 0.00638 0.02869 0.000001000.00000 66 D20 -0.06051 -0.04510 0.000001000.00000 67 D21 -0.05822 -0.04624 0.000001000.00000 68 D22 0.01249 -0.07007 0.000001000.00000 69 D23 0.01478 -0.07121 0.000001000.00000 70 D24 -0.17131 -0.24411 0.000001000.00000 71 D25 -0.16902 -0.24525 0.000001000.00000 72 D26 0.01215 -0.07060 0.000001000.00000 73 D27 -0.17099 -0.23816 0.000001000.00000 74 D28 0.01450 -0.07495 0.000001000.00000 75 D29 -0.16864 -0.24251 0.000001000.00000 76 D30 0.06051 0.04510 0.000001000.00000 77 D31 0.05822 0.04624 0.000001000.00000 78 D32 -0.00005 -0.00150 0.000001000.00000 79 D33 -0.00381 0.04681 0.000001000.00000 80 D34 0.00280 0.07652 0.000001000.00000 81 D35 -0.00262 -0.07699 0.000001000.00000 82 D36 -0.00638 -0.02869 0.000001000.00000 83 D37 0.00023 0.00103 0.000001000.00000 84 D38 0.00361 -0.04961 0.000001000.00000 85 D39 -0.00016 -0.00131 0.000001000.00000 86 D40 0.00646 0.02841 0.000001000.00000 87 D41 -0.06064 -0.04205 0.000001000.00000 88 D42 -0.05829 -0.04640 0.000001000.00000 RFO step: Lambda0=4.409235657D-02 Lambda=-1.68963309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.04231424 RMS(Int)= 0.00103995 Iteration 2 RMS(Cart)= 0.00159112 RMS(Int)= 0.00020607 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00020607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020607 ClnCor: largest displacement from symmetrization is 1.74D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60749 -0.00583 0.00000 0.00030 0.00031 2.60780 R2 2.02821 -0.00043 0.00000 -0.00041 -0.00041 2.02780 R3 2.03052 -0.00034 0.00000 -0.00033 -0.00033 2.03019 R4 2.61045 -0.00670 0.00000 -0.00110 -0.00112 2.60933 R5 2.03515 -0.00219 0.00000 0.00060 0.00060 2.03576 R6 4.27670 0.00504 0.00000 -0.09892 -0.09892 4.17779 R7 2.03021 -0.00105 0.00000 -0.00125 -0.00125 2.02896 R8 2.03236 -0.00085 0.00000 -0.00112 -0.00112 2.03123 R9 2.60749 -0.00583 0.00000 0.00030 0.00031 2.60780 R10 2.03052 -0.00034 0.00000 -0.00033 -0.00033 2.03019 R11 2.02821 -0.00043 0.00000 -0.00041 -0.00041 2.02780 R12 2.61045 -0.00670 0.00000 -0.00110 -0.00112 2.60933 R13 2.03515 -0.00219 0.00000 0.00060 0.00060 2.03576 R14 2.03236 -0.00085 0.00000 -0.00112 -0.00112 2.03123 R15 2.03021 -0.00105 0.00000 -0.00125 -0.00125 2.02896 R16 4.27670 0.00504 0.00000 -0.09892 -0.09892 4.17779 A1 2.11154 -0.00089 0.00000 -0.00262 -0.00305 2.10850 A2 2.07979 -0.00009 0.00000 -0.00197 -0.00151 2.07829 A3 2.01870 0.00075 0.00000 -0.00099 -0.00112 2.01758 A4 2.10462 0.00474 0.00000 -0.00444 -0.00470 2.09993 A5 2.06496 -0.00307 0.00000 -0.00280 -0.00294 2.06202 A6 2.06503 -0.00302 0.00000 -0.00270 -0.00286 2.06217 A7 1.67727 0.00567 0.00000 0.04240 0.04212 1.71939 A8 2.10937 -0.00091 0.00000 -0.00198 -0.00220 2.10717 A9 2.07563 0.00012 0.00000 -0.00031 0.00021 2.07584 A10 1.74006 0.00136 0.00000 -0.00089 -0.00093 1.73914 A11 1.68316 -0.00801 0.00000 -0.04137 -0.04130 1.64187 A12 2.01240 0.00105 0.00000 0.00119 0.00093 2.01333 A13 1.67408 0.00570 0.00000 0.04392 0.04366 1.71775 A14 1.67050 -0.00734 0.00000 -0.03628 -0.03621 1.63429 A15 1.72564 0.00187 0.00000 0.00393 0.00393 1.72956 A16 2.07979 -0.00009 0.00000 -0.00197 -0.00151 2.07829 A17 2.11154 -0.00089 0.00000 -0.00262 -0.00305 2.10850 A18 2.01870 0.00075 0.00000 -0.00099 -0.00112 2.01758 A19 2.10462 0.00474 0.00000 -0.00444 -0.00470 2.09993 A20 2.06496 -0.00307 0.00000 -0.00280 -0.00294 2.06202 A21 2.06503 -0.00302 0.00000 -0.00270 -0.00286 2.06217 A22 2.07563 0.00012 0.00000 -0.00031 0.00021 2.07584 A23 2.10937 -0.00091 0.00000 -0.00198 -0.00220 2.10717 A24 2.01240 0.00105 0.00000 0.00119 0.00093 2.01333 A25 1.67408 0.00570 0.00000 0.04392 0.04366 1.71775 A26 1.72564 0.00187 0.00000 0.00393 0.00393 1.72956 A27 1.67050 -0.00734 0.00000 -0.03628 -0.03621 1.63429 A28 1.67727 0.00567 0.00000 0.04240 0.04212 1.71939 A29 1.68316 -0.00801 0.00000 -0.04137 -0.04130 1.64187 A30 1.74006 0.00136 0.00000 -0.00089 -0.00093 1.73914 D1 -3.08238 -0.00552 0.00000 -0.04410 -0.04417 -3.12655 D2 0.39443 -0.00040 0.00000 -0.01038 -0.01042 0.38401 D3 -0.35965 -0.00598 0.00000 -0.05953 -0.05955 -0.41920 D4 3.11716 -0.00086 0.00000 -0.02582 -0.02580 3.09136 D5 -1.38602 0.01137 0.00000 0.07727 0.07732 -1.30870 D6 3.06209 0.00633 0.00000 0.05141 0.05146 3.11355 D7 0.37380 0.00540 0.00000 0.05384 0.05385 0.42766 D8 1.42035 0.00624 0.00000 0.04354 0.04355 1.46389 D9 -0.41473 0.00120 0.00000 0.01768 0.01769 -0.39704 D10 -3.10302 0.00027 0.00000 0.02011 0.02008 -3.08294 D11 -0.00066 0.00006 0.00000 0.00033 0.00034 -0.00032 D12 2.09689 -0.00034 0.00000 -0.00041 -0.00087 2.09602 D13 -2.14187 -0.00086 0.00000 -0.00890 -0.00926 -2.15113 D14 2.14246 0.00098 0.00000 0.00959 0.00987 2.15232 D15 -2.04318 0.00058 0.00000 0.00885 0.00866 -2.03452 D16 0.00125 0.00005 0.00000 0.00037 0.00027 0.00151 D17 -2.09686 0.00036 0.00000 0.00031 0.00084 -2.09602 D18 0.00069 -0.00004 0.00000 -0.00044 -0.00037 0.00032 D19 2.04512 -0.00057 0.00000 -0.00892 -0.00876 2.03635 D20 1.38446 -0.01120 0.00000 -0.07644 -0.07653 1.30793 D21 -1.42192 -0.00608 0.00000 -0.04273 -0.04278 -1.46469 D22 -0.35965 -0.00598 0.00000 -0.05953 -0.05955 -0.41920 D23 3.11716 -0.00086 0.00000 -0.02582 -0.02580 3.09136 D24 -3.08238 -0.00552 0.00000 -0.04410 -0.04417 -3.12655 D25 0.39443 -0.00040 0.00000 -0.01039 -0.01042 0.38401 D26 0.37380 0.00540 0.00000 0.05384 0.05385 0.42766 D27 3.06209 0.00633 0.00000 0.05141 0.05146 3.11355 D28 -3.10302 0.00027 0.00000 0.02011 0.02008 -3.08294 D29 -0.41473 0.00120 0.00000 0.01767 0.01769 -0.39704 D30 1.38446 -0.01120 0.00000 -0.07644 -0.07653 1.30793 D31 -1.42192 -0.00608 0.00000 -0.04273 -0.04278 -1.46469 D32 -0.00066 0.00006 0.00000 0.00033 0.00034 -0.00032 D33 -2.09686 0.00036 0.00000 0.00031 0.00084 -2.09602 D34 2.14246 0.00098 0.00000 0.00959 0.00987 2.15232 D35 -2.14187 -0.00086 0.00000 -0.00890 -0.00926 -2.15113 D36 2.04512 -0.00057 0.00000 -0.00892 -0.00876 2.03635 D37 0.00125 0.00005 0.00000 0.00037 0.00027 0.00151 D38 2.09689 -0.00034 0.00000 -0.00041 -0.00087 2.09602 D39 0.00069 -0.00004 0.00000 -0.00044 -0.00037 0.00032 D40 -2.04318 0.00058 0.00000 0.00885 0.00866 -2.03452 D41 -1.38602 0.01137 0.00000 0.07727 0.07732 -1.30870 D42 1.42035 0.00624 0.00000 0.04354 0.04355 1.46389 Item Value Threshold Converged? Maximum Force 0.011375 0.000450 NO RMS Force 0.004303 0.000300 NO Maximum Displacement 0.126534 0.001800 NO RMS Displacement 0.042232 0.001200 NO Predicted change in Energy=-7.039273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040067 -0.617965 2.516061 2 6 0 -0.111319 -1.188563 1.669766 3 6 0 0.651281 -0.395523 0.835421 4 6 0 -0.899499 0.087797 -0.664269 5 6 0 -1.946803 -0.616477 -0.106127 6 6 0 -2.590871 -0.134906 1.016312 7 1 0 -1.627196 -1.225563 3.177557 8 1 0 -0.226417 -2.229312 1.416551 9 1 0 -2.026285 -1.668110 -0.325843 10 1 0 -2.565647 0.920641 1.217699 11 1 0 -3.422885 -0.664253 1.440973 12 1 0 -0.913725 0.405967 2.815709 13 1 0 1.393659 -0.830068 0.192896 14 1 0 0.819711 0.631359 1.104715 15 1 0 -0.832187 1.146289 -0.493237 16 1 0 -0.402349 -0.272174 -1.544459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379989 0.000000 3 C 2.394721 1.380798 0.000000 4 C 3.260729 2.774534 2.210789 0.000000 5 C 2.774534 2.617266 2.772251 1.379989 0.000000 6 C 2.210789 2.772251 3.257636 2.394721 1.380798 7 H 1.073067 2.138384 3.371353 4.124813 3.354953 8 H 2.113619 1.077276 2.114438 3.186196 2.807047 9 H 3.186196 2.807047 3.183924 2.113619 1.077276 10 H 2.525955 3.267543 3.496720 2.647920 2.120900 11 H 2.614532 3.360613 4.127680 3.371217 2.138836 12 H 1.074331 2.121218 2.648239 3.494521 3.263398 13 H 3.371217 2.138836 1.073682 2.614532 3.360613 14 H 2.647920 2.120900 1.074883 2.525955 3.267543 15 H 3.494521 3.263398 2.518570 1.074331 2.121218 16 H 4.124813 3.354953 2.605606 1.073067 2.138384 6 7 8 9 10 6 C 0.000000 7 H 2.605606 0.000000 8 H 3.183924 2.463906 0.000000 9 H 2.114438 3.553720 2.567179 0.000000 10 H 1.074883 3.054165 3.928581 3.061873 0.000000 11 H 1.073682 2.560330 3.559131 2.465737 1.815654 12 H 2.518570 1.817104 3.061818 3.925421 2.355286 13 H 4.127680 4.264994 2.465737 3.559131 4.448742 14 H 3.496720 3.705696 3.061873 3.928581 3.399574 15 H 2.648239 4.442122 3.925421 3.061818 2.446038 16 H 3.371353 4.970577 3.553720 2.463906 3.705696 11 12 13 14 15 11 H 0.000000 12 H 3.054694 0.000000 13 H 4.978382 3.705529 0.000000 14 H 4.448742 2.446038 1.815654 0.000000 15 H 3.705529 3.391732 3.054694 2.355286 0.000000 16 H 4.264994 4.442122 2.560330 3.054165 1.817104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197360 1.106534 -0.196604 2 6 0 -0.000309 1.308633 0.459595 3 6 0 1.197360 1.104254 -0.196469 4 6 0 1.197360 -1.106534 -0.196604 5 6 0 0.000309 -1.308633 0.459595 6 6 0 -1.197360 -1.104254 -0.196469 7 1 0 -2.132588 1.276215 0.301421 8 1 0 -0.000650 1.283590 1.536580 9 1 0 0.000650 -1.283590 1.536580 10 1 0 -1.222844 -1.180647 -1.268331 11 1 0 -2.132398 -1.284115 0.299663 12 1 0 -1.223186 1.174639 -1.268463 13 1 0 2.132398 1.284115 0.299663 14 1 0 1.222844 1.180647 -1.268331 15 1 0 1.223186 -1.174639 -1.268463 16 1 0 2.132588 -1.276215 0.301421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5242979 3.7772669 2.4244783 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.2319180955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.595108547 A.U. after 12 cycles Convg = 0.8729D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003898446 -0.004838516 -0.006851752 2 6 0.010743206 0.010058593 0.011605265 3 6 -0.004834235 -0.005501792 -0.003051918 4 6 0.002713836 -0.007899980 0.003972534 5 6 -0.008342167 0.015760557 -0.005769493 6 6 0.003668677 -0.007031827 0.000219007 7 1 -0.000612479 -0.000242096 -0.000934498 8 1 0.004763732 0.000241338 0.004809471 9 1 -0.004452843 0.003101760 -0.004053847 10 1 -0.000757995 -0.000448382 -0.000272595 11 1 0.001577852 -0.000946235 0.000779383 12 1 0.000541457 -0.000660611 0.001164047 13 1 -0.001687252 -0.000230179 -0.001045282 14 1 0.000656117 -0.000647145 0.000024979 15 1 -0.000602385 0.000005438 -0.001312132 16 1 0.000522924 -0.000720924 0.000716831 ------------------------------------------------------------------- Cartesian Forces: Max 0.015760557 RMS 0.004804077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007812786 RMS 0.002958162 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 --- 0.00620 0.01583 0.01745 0.02077 0.02919 Eigenvalues --- 0.04033 0.04329 0.05201 0.05655 0.05939 Eigenvalues --- 0.06393 0.06621 0.06952 0.06963 0.07054 Eigenvalues --- 0.07858 0.07933 0.07966 0.08027 0.08756 Eigenvalues --- 0.09156 0.09767 0.14752 0.14921 0.14921 Eigenvalues --- 0.15999 0.18482 0.33539 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.39235 0.40191 0.41248 Eigenvalues --- 0.43420 0.534451000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.22017 0.22017 0.21732 0.21732 0.21726 D40 D16 D37 D17 D33 1 0.21726 0.21440 0.21440 0.20948 0.20948 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8220 Tangent TS vect // Eig F Eigenval 1 R1 0.06549 0.00001 0.00000 0.04329 2 R2 0.00417 0.00000 0.00000 0.01583 3 R3 0.00346 0.00000 -0.01229 0.01745 4 R4 -0.06555 -0.00008 0.00000 0.02077 5 R5 0.00000 0.00000 0.00934 0.02919 6 R6 0.57541 0.37295 0.00000 0.04033 7 R7 -0.00416 0.00000 -0.00001 0.00620 8 R8 -0.00346 0.00000 0.00054 0.05201 9 R9 -0.06549 -0.00001 0.00000 0.05655 10 R10 -0.00346 0.00000 -0.00029 0.05939 11 R11 -0.00417 0.00000 0.00000 0.06393 12 R12 0.06555 0.00008 -0.00248 0.06621 13 R13 0.00000 0.00000 -0.00060 0.06952 14 R14 0.00346 0.00000 0.00000 0.06963 15 R15 0.00416 0.00000 -0.00730 0.07054 16 R16 -0.57541 -0.37295 0.00000 0.07858 17 A1 -0.03594 0.04021 0.00000 0.07933 18 A2 -0.01678 -0.05831 -0.00115 0.07966 19 A3 -0.01595 -0.04138 -0.00176 0.08027 20 A4 -0.00015 -0.00089 0.00000 0.08756 21 A5 -0.01172 0.01633 0.00000 0.09156 22 A6 0.01186 -0.01549 0.00262 0.09767 23 A7 -0.10780 -0.07192 0.00000 0.14752 24 A8 0.03739 -0.03958 0.00000 0.14921 25 A9 0.01785 0.05772 0.00002 0.14921 26 A10 -0.04236 -0.11646 -0.00667 0.15999 27 A11 -0.01151 0.05969 0.00007 0.18482 28 A12 0.01690 0.04210 0.00652 0.33539 29 A13 -0.10774 -0.07262 -0.00056 0.36029 30 A14 -0.01126 0.05736 -0.00046 0.36030 31 A15 -0.04228 -0.11838 0.00000 0.36030 32 A16 0.01678 0.05831 0.00000 0.36030 33 A17 0.03594 -0.04021 0.00000 0.36059 34 A18 0.01595 0.04138 -0.00037 0.36059 35 A19 0.00015 0.00089 0.00000 0.36059 36 A20 0.01172 -0.01633 -0.00065 0.36064 37 A21 -0.01186 0.01549 0.00000 0.36367 38 A22 -0.01785 -0.05772 0.00000 0.39235 39 A23 -0.03739 0.03958 -0.00425 0.40191 40 A24 -0.01690 -0.04210 0.00061 0.41248 41 A25 0.10774 0.07262 0.00000 0.43420 42 A26 0.04228 0.11838 -0.01881 0.53445 43 A27 0.01126 -0.05736 0.000001000.00000 44 A28 0.10780 0.07192 0.000001000.00000 45 A29 0.01151 -0.05969 0.000001000.00000 46 A30 0.04236 0.11646 0.000001000.00000 47 D1 0.17048 0.24430 0.000001000.00000 48 D2 0.16805 0.24763 0.000001000.00000 49 D3 -0.01268 0.07840 0.000001000.00000 50 D4 -0.01510 0.08174 0.000001000.00000 51 D5 0.05975 0.03998 0.000001000.00000 52 D6 0.17024 0.24198 0.000001000.00000 53 D7 -0.01247 0.08170 0.000001000.00000 54 D8 0.05730 0.04323 0.000001000.00000 55 D9 0.16779 0.24523 0.000001000.00000 56 D10 -0.01492 0.08496 0.000001000.00000 57 D11 0.00005 0.00081 0.000001000.00000 58 D12 -0.00229 0.06085 0.000001000.00000 59 D13 0.00526 0.09740 0.000001000.00000 60 D14 -0.00536 -0.09656 0.000001000.00000 61 D15 -0.00770 -0.03652 0.000001000.00000 62 D16 -0.00015 0.00003 0.000001000.00000 63 D17 0.00243 -0.05900 0.000001000.00000 64 D18 0.00009 0.00104 0.000001000.00000 65 D19 0.00764 0.03759 0.000001000.00000 66 D20 -0.05966 -0.04010 0.000001000.00000 67 D21 -0.05724 -0.04343 0.000001000.00000 68 D22 0.01268 -0.07840 0.000001000.00000 69 D23 0.01510 -0.08174 0.000001000.00000 70 D24 -0.17048 -0.24430 0.000001000.00000 71 D25 -0.16805 -0.24763 0.000001000.00000 72 D26 0.01247 -0.08170 0.000001000.00000 73 D27 -0.17024 -0.24198 0.000001000.00000 74 D28 0.01492 -0.08496 0.000001000.00000 75 D29 -0.16779 -0.24523 0.000001000.00000 76 D30 0.05966 0.04010 0.000001000.00000 77 D31 0.05724 0.04343 0.000001000.00000 78 D32 -0.00005 -0.00081 0.000001000.00000 79 D33 -0.00243 0.05900 0.000001000.00000 80 D34 0.00536 0.09656 0.000001000.00000 81 D35 -0.00526 -0.09740 0.000001000.00000 82 D36 -0.00764 -0.03759 0.000001000.00000 83 D37 0.00015 -0.00003 0.000001000.00000 84 D38 0.00229 -0.06085 0.000001000.00000 85 D39 -0.00009 -0.00104 0.000001000.00000 86 D40 0.00770 0.03652 0.000001000.00000 87 D41 -0.05975 -0.03998 0.000001000.00000 88 D42 -0.05730 -0.04323 0.000001000.00000 RFO step: Lambda0=4.328746761D-02 Lambda=-9.74639719D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.03767739 RMS(Int)= 0.00093853 Iteration 2 RMS(Cart)= 0.00143400 RMS(Int)= 0.00020089 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00020089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020089 ClnCor: largest displacement from symmetrization is 2.50D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60780 -0.00327 0.00000 0.00229 0.00230 2.61010 R2 2.02780 -0.00010 0.00000 0.00026 0.00026 2.02806 R3 2.03019 -0.00024 0.00000 -0.00038 -0.00038 2.02981 R4 2.60933 -0.00372 0.00000 0.00139 0.00138 2.61071 R5 2.03576 -0.00187 0.00000 0.00017 0.00017 2.03593 R6 4.17779 0.00413 0.00000 -0.09139 -0.09139 4.08639 R7 2.02896 -0.00045 0.00000 -0.00036 -0.00036 2.02861 R8 2.03123 -0.00051 0.00000 -0.00092 -0.00092 2.03031 R9 2.60780 -0.00327 0.00000 0.00229 0.00230 2.61010 R10 2.03019 -0.00024 0.00000 -0.00038 -0.00038 2.02981 R11 2.02780 -0.00010 0.00000 0.00026 0.00026 2.02806 R12 2.60933 -0.00372 0.00000 0.00139 0.00138 2.61071 R13 2.03576 -0.00187 0.00000 0.00017 0.00017 2.03593 R14 2.03123 -0.00051 0.00000 -0.00092 -0.00092 2.03031 R15 2.02896 -0.00045 0.00000 -0.00036 -0.00036 2.02861 R16 4.17779 0.00413 0.00000 -0.09139 -0.09139 4.08639 A1 2.10850 -0.00075 0.00000 -0.00422 -0.00476 2.10373 A2 2.07829 -0.00009 0.00000 -0.00352 -0.00335 2.07493 A3 2.01758 0.00029 0.00000 -0.00458 -0.00466 2.01293 A4 2.09993 0.00411 0.00000 -0.00105 -0.00131 2.09861 A5 2.06202 -0.00251 0.00000 -0.00314 -0.00314 2.05887 A6 2.06217 -0.00249 0.00000 -0.00315 -0.00316 2.05901 A7 1.71939 0.00354 0.00000 0.03909 0.03860 1.75798 A8 2.10717 -0.00072 0.00000 -0.00360 -0.00393 2.10325 A9 2.07584 0.00003 0.00000 -0.00226 -0.00198 2.07385 A10 1.73914 0.00145 0.00000 0.00468 0.00480 1.74393 A11 1.64187 -0.00472 0.00000 -0.02672 -0.02656 1.61530 A12 2.01333 0.00047 0.00000 -0.00260 -0.00270 2.01063 A13 1.71775 0.00351 0.00000 0.03992 0.03944 1.75718 A14 1.63429 -0.00430 0.00000 -0.02222 -0.02206 1.61223 A15 1.72956 0.00186 0.00000 0.00964 0.00978 1.73934 A16 2.07829 -0.00009 0.00000 -0.00352 -0.00335 2.07493 A17 2.10850 -0.00075 0.00000 -0.00422 -0.00476 2.10373 A18 2.01758 0.00029 0.00000 -0.00458 -0.00466 2.01293 A19 2.09993 0.00411 0.00000 -0.00105 -0.00131 2.09861 A20 2.06202 -0.00251 0.00000 -0.00314 -0.00314 2.05887 A21 2.06217 -0.00249 0.00000 -0.00315 -0.00316 2.05901 A22 2.07584 0.00003 0.00000 -0.00226 -0.00198 2.07385 A23 2.10717 -0.00072 0.00000 -0.00360 -0.00393 2.10325 A24 2.01333 0.00047 0.00000 -0.00260 -0.00270 2.01063 A25 1.71775 0.00351 0.00000 0.03992 0.03944 1.75718 A26 1.72956 0.00186 0.00000 0.00964 0.00978 1.73934 A27 1.63429 -0.00430 0.00000 -0.02222 -0.02206 1.61223 A28 1.71939 0.00354 0.00000 0.03909 0.03860 1.75798 A29 1.64187 -0.00472 0.00000 -0.02672 -0.02656 1.61530 A30 1.73914 0.00145 0.00000 0.00468 0.00480 1.74393 D1 -3.12655 -0.00342 0.00000 -0.03564 -0.03583 3.12080 D2 0.38401 -0.00019 0.00000 -0.01294 -0.01303 0.37098 D3 -0.41920 -0.00476 0.00000 -0.06895 -0.06894 -0.48815 D4 3.09136 -0.00153 0.00000 -0.04625 -0.04614 3.04522 D5 -1.30870 0.00781 0.00000 0.07276 0.07289 -1.23581 D6 3.11355 0.00395 0.00000 0.04230 0.04246 -3.12718 D7 0.42766 0.00437 0.00000 0.06388 0.06388 0.49153 D8 1.46389 0.00458 0.00000 0.05006 0.05008 1.51398 D9 -0.39704 0.00071 0.00000 0.01960 0.01965 -0.37739 D10 -3.08294 0.00114 0.00000 0.04118 0.04108 -3.04186 D11 -0.00032 0.00003 0.00000 0.00022 0.00023 -0.00009 D12 2.09602 -0.00040 0.00000 -0.00164 -0.00193 2.09409 D13 -2.15113 -0.00072 0.00000 -0.00957 -0.00997 -2.16110 D14 2.15232 0.00076 0.00000 0.00959 0.00992 2.16225 D15 -2.03452 0.00033 0.00000 0.00772 0.00776 -2.02677 D16 0.00151 0.00001 0.00000 -0.00020 -0.00028 0.00124 D17 -2.09602 0.00041 0.00000 0.00165 0.00200 -2.09402 D18 0.00032 -0.00001 0.00000 -0.00021 -0.00017 0.00015 D19 2.03635 -0.00033 0.00000 -0.00814 -0.00820 2.02816 D20 1.30793 -0.00775 0.00000 -0.07236 -0.07251 1.23542 D21 -1.46469 -0.00452 0.00000 -0.04966 -0.04970 -1.51440 D22 -0.41920 -0.00476 0.00000 -0.06896 -0.06894 -0.48815 D23 3.09136 -0.00153 0.00000 -0.04626 -0.04614 3.04522 D24 -3.12655 -0.00342 0.00000 -0.03564 -0.03583 3.12080 D25 0.38401 -0.00019 0.00000 -0.01294 -0.01303 0.37098 D26 0.42766 0.00437 0.00000 0.06388 0.06388 0.49153 D27 3.11355 0.00395 0.00000 0.04230 0.04246 -3.12718 D28 -3.08294 0.00114 0.00000 0.04118 0.04108 -3.04186 D29 -0.39704 0.00071 0.00000 0.01960 0.01965 -0.37739 D30 1.30793 -0.00775 0.00000 -0.07236 -0.07251 1.23542 D31 -1.46469 -0.00452 0.00000 -0.04966 -0.04970 -1.51440 D32 -0.00032 0.00003 0.00000 0.00022 0.00023 -0.00009 D33 -2.09602 0.00041 0.00000 0.00165 0.00200 -2.09402 D34 2.15232 0.00076 0.00000 0.00959 0.00992 2.16225 D35 -2.15113 -0.00072 0.00000 -0.00957 -0.00997 -2.16110 D36 2.03635 -0.00033 0.00000 -0.00814 -0.00820 2.02816 D37 0.00151 0.00001 0.00000 -0.00020 -0.00028 0.00124 D38 2.09602 -0.00040 0.00000 -0.00164 -0.00193 2.09409 D39 0.00032 -0.00001 0.00000 -0.00021 -0.00017 0.00015 D40 -2.03452 0.00033 0.00000 0.00772 0.00776 -2.02677 D41 -1.30870 0.00781 0.00000 0.07276 0.07289 -1.23581 D42 1.46389 0.00458 0.00000 0.05006 0.05008 1.51398 Item Value Threshold Converged? Maximum Force 0.007813 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.127977 0.001800 NO RMS Displacement 0.037549 0.001200 NO Predicted change in Energy=-4.416892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058935 -0.616864 2.498528 2 6 0 -0.090036 -1.182206 1.692705 3 6 0 0.634644 -0.394777 0.818969 4 6 0 -0.881441 0.077983 -0.648705 5 6 0 -1.965713 -0.597317 -0.123299 6 6 0 -2.575028 -0.144183 1.030836 7 1 0 -1.637773 -1.227002 3.165193 8 1 0 -0.158694 -2.236973 1.484207 9 1 0 -2.091563 -1.634162 -0.387557 10 1 0 -2.536988 0.905013 1.259013 11 1 0 -3.409701 -0.673183 1.450195 12 1 0 -0.956308 0.412015 2.789436 13 1 0 1.379488 -0.831745 0.181277 14 1 0 0.790416 0.640146 1.061855 15 1 0 -0.790279 1.132974 -0.468607 16 1 0 -0.392687 -0.280581 -1.534321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381205 0.000000 3 C 2.395507 1.381529 0.000000 4 C 3.227909 2.774276 2.162426 0.000000 5 C 2.774276 2.675468 2.773220 1.381205 0.000000 6 C 2.162426 2.773220 3.226403 2.395507 1.381529 7 H 1.073202 2.136753 3.370644 4.101322 3.364257 8 H 2.112826 1.077367 2.113200 3.229660 2.921962 9 H 3.229660 2.921962 3.228620 2.112826 1.077367 10 H 2.457061 3.245327 3.455770 2.657857 2.119938 11 H 2.574544 3.367208 4.102766 3.370717 2.136994 12 H 1.074128 2.120091 2.657966 3.455141 3.243713 13 H 3.370717 2.136994 1.073492 2.574544 3.367208 14 H 2.657857 2.119938 1.074395 2.457061 3.245327 15 H 3.455141 3.243713 2.454034 1.074128 2.120091 16 H 4.101322 3.364257 2.570296 1.073202 2.136753 6 7 8 9 10 6 C 0.000000 7 H 2.570296 0.000000 8 H 3.228620 2.456304 0.000000 9 H 2.113200 3.604682 2.757329 0.000000 10 H 1.074395 2.997932 3.947033 3.058923 0.000000 11 H 1.073492 2.527383 3.607720 2.457295 1.813528 12 H 2.454034 1.814377 3.058913 3.945748 2.254726 13 H 4.102766 4.261906 2.457295 3.607720 4.417763 14 H 3.455770 3.715693 3.058923 3.947033 3.343747 15 H 2.657966 4.415000 3.945748 3.058913 2.467312 16 H 3.370644 4.952916 3.604682 2.456304 3.715693 11 12 13 14 15 11 H 0.000000 12 H 2.998393 0.000000 13 H 4.956978 3.715559 0.000000 14 H 4.417763 2.467312 1.813528 0.000000 15 H 3.715559 3.340986 2.998393 2.254726 0.000000 16 H 4.261906 4.415000 2.527383 2.997932 1.814377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197753 1.081775 -0.191193 2 6 0 -0.000077 1.337734 0.447387 3 6 0 1.197753 1.080651 -0.191153 4 6 0 1.197753 -1.081775 -0.191193 5 6 0 0.000077 -1.337734 0.447387 6 6 0 -1.197753 -1.080651 -0.191153 7 1 0 -2.130889 1.261807 0.307414 8 1 0 -0.000219 1.378664 1.523976 9 1 0 0.000219 -1.378664 1.523976 10 1 0 -1.233575 -1.128474 -1.263885 11 1 0 -2.131016 -1.265575 0.306048 12 1 0 -1.233736 1.126252 -1.263797 13 1 0 2.131016 1.265575 0.306048 14 1 0 1.233575 1.128474 -1.263885 15 1 0 1.233736 -1.126252 -1.263797 16 1 0 2.130889 -1.261807 0.307414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385270 3.8140455 2.4325502 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.6879882262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.599515591 A.U. after 10 cycles Convg = 0.5430D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002152153 -0.003994426 -0.004041979 2 6 0.005700869 0.007600453 0.006551549 3 6 -0.002812341 -0.004245698 -0.002019779 4 6 0.001255646 -0.005646006 0.001863001 5 6 -0.004014016 0.010538825 -0.002451619 6 6 0.001941177 -0.005122209 -0.000097602 7 1 -0.000059562 -0.000311177 -0.000249970 8 1 0.003510258 0.000616164 0.003606456 9 1 -0.003201764 0.002701170 -0.002856655 10 1 -0.001427687 0.000032270 -0.000828880 11 1 0.000525120 -0.000536388 0.000098716 12 1 0.000941902 -0.000617558 0.001588351 13 1 -0.000606772 -0.000341647 -0.000297174 14 1 0.001377169 -0.000575509 0.000706095 15 1 -0.000971906 0.000294913 -0.001661277 16 1 -0.000005939 -0.000393178 0.000090768 ------------------------------------------------------------------- Cartesian Forces: Max 0.010538825 RMS 0.003116429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004709988 RMS 0.001934933 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 --- 0.00613 0.01514 0.01725 0.02089 0.02964 Eigenvalues --- 0.04117 0.04242 0.05280 0.05601 0.06083 Eigenvalues --- 0.06429 0.06445 0.06749 0.06917 0.07245 Eigenvalues --- 0.07925 0.08045 0.08112 0.08193 0.08622 Eigenvalues --- 0.09443 0.09978 0.14802 0.14818 0.15290 Eigenvalues --- 0.15981 0.18778 0.33432 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39253 0.40161 0.41297 Eigenvalues --- 0.43314 0.532541000.000001000.000001000.00000 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: D39 D18 D40 D15 D36 1 0.21949 0.21949 0.21647 0.21647 0.21643 D19 D37 D16 D33 D17 1 0.21643 0.21341 0.21341 0.21018 0.21018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06522 0.00358 -0.00001 0.00613 2 R2 0.00417 0.00001 0.00000 0.01514 3 R3 0.00346 0.00000 -0.00788 0.01725 4 R4 -0.06525 -0.00334 0.00000 0.02089 5 R5 0.00000 -0.00005 0.00542 0.02964 6 R6 0.57667 -0.00048 0.00000 0.04117 7 R7 -0.00416 0.00001 0.00000 0.04242 8 R8 -0.00346 0.00000 0.00035 0.05280 9 R9 -0.06522 0.00358 0.00000 0.05601 10 R10 -0.00346 0.00000 0.00011 0.06083 11 R11 -0.00417 0.00001 0.00000 0.06429 12 R12 0.06525 -0.00334 -0.00045 0.06445 13 R13 0.00000 -0.00005 -0.00005 0.06749 14 R14 0.00346 0.00000 0.00000 0.06917 15 R15 0.00416 0.00001 0.00308 0.07245 16 R16 -0.57667 -0.00048 0.00000 0.07925 17 A1 -0.03985 -0.01285 0.00000 0.08045 18 A2 -0.01778 0.01089 -0.00040 0.08112 19 A3 -0.01653 -0.00137 0.00156 0.08193 20 A4 -0.00009 -0.00008 0.00000 0.08622 21 A5 -0.01107 0.00517 0.00000 0.09443 22 A6 0.01116 -0.00482 0.00188 0.09978 23 A7 -0.10769 -0.01083 0.00000 0.14802 24 A8 0.04054 0.01300 -0.00001 0.14818 25 A9 0.01824 -0.01106 0.00000 0.15290 26 A10 -0.04326 -0.01064 -0.00374 0.15981 27 A11 -0.01110 0.01432 -0.00004 0.18778 28 A12 0.01695 0.00133 0.00503 0.33432 29 A13 -0.10769 0.01093 -0.00016 0.36029 30 A14 -0.01098 -0.01494 -0.00020 0.36030 31 A15 -0.04325 0.01137 0.00000 0.36030 32 A16 0.01778 0.01089 0.00000 0.36030 33 A17 0.03985 -0.01285 0.00000 0.36059 34 A18 0.01653 -0.00137 -0.00016 0.36059 35 A19 0.00009 -0.00008 0.00000 0.36059 36 A20 0.01107 0.00517 -0.00015 0.36065 37 A21 -0.01116 -0.00482 0.00000 0.36367 38 A22 -0.01824 -0.01106 0.00000 0.39253 39 A23 -0.04054 0.01300 -0.00404 0.40161 40 A24 -0.01695 0.00133 0.00034 0.41297 41 A25 0.10769 0.01093 0.00000 0.43314 42 A26 0.04325 0.01137 -0.01289 0.53254 43 A27 0.01098 -0.01494 0.000001000.00000 44 A28 0.10769 -0.01083 0.000001000.00000 45 A29 0.01110 0.01432 0.000001000.00000 46 A30 0.04326 -0.01064 0.000001000.00000 47 D1 0.16923 -0.08173 0.000001000.00000 48 D2 0.16680 -0.08144 0.000001000.00000 49 D3 -0.01283 -0.08996 0.000001000.00000 50 D4 -0.01526 -0.08967 0.000001000.00000 51 D5 0.05845 -0.09800 0.000001000.00000 52 D6 0.16910 -0.08269 0.000001000.00000 53 D7 -0.01273 -0.09061 0.000001000.00000 54 D8 0.05601 -0.09610 0.000001000.00000 55 D9 0.16666 -0.08079 0.000001000.00000 56 D10 -0.01517 -0.08870 0.000001000.00000 57 D11 0.00004 0.20055 0.000001000.00000 58 D12 -0.00118 0.20986 0.000001000.00000 59 D13 0.00780 0.20680 0.000001000.00000 60 D14 -0.00783 0.20716 0.000001000.00000 61 D15 -0.00905 0.21647 0.000001000.00000 62 D16 -0.00007 0.21341 0.000001000.00000 63 D17 0.00126 0.21018 0.000001000.00000 64 D18 0.00004 0.21949 0.000001000.00000 65 D19 0.00902 0.21643 0.000001000.00000 66 D20 -0.05841 -0.09809 0.000001000.00000 67 D21 -0.05597 -0.09780 0.000001000.00000 68 D22 0.01283 -0.08996 0.000001000.00000 69 D23 0.01526 -0.08967 0.000001000.00000 70 D24 -0.16923 -0.08173 0.000001000.00000 71 D25 -0.16680 -0.08144 0.000001000.00000 72 D26 0.01273 -0.09061 0.000001000.00000 73 D27 -0.16910 -0.08269 0.000001000.00000 74 D28 0.01517 -0.08870 0.000001000.00000 75 D29 -0.16666 -0.08079 0.000001000.00000 76 D30 0.05841 -0.09809 0.000001000.00000 77 D31 0.05597 -0.09780 0.000001000.00000 78 D32 -0.00004 0.20055 0.000001000.00000 79 D33 -0.00126 0.21018 0.000001000.00000 80 D34 0.00783 0.20716 0.000001000.00000 81 D35 -0.00780 0.20680 0.000001000.00000 82 D36 -0.00902 0.21643 0.000001000.00000 83 D37 0.00007 0.21341 0.000001000.00000 84 D38 0.00118 0.20986 0.000001000.00000 85 D39 -0.00004 0.21949 0.000001000.00000 86 D40 0.00905 0.21647 0.000001000.00000 87 D41 -0.05845 -0.09800 0.000001000.00000 88 D42 -0.05601 -0.09610 0.000001000.00000 RFO step: Lambda0=6.130126808D-03 Lambda=-4.42852529D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03953429 RMS(Int)= 0.00061218 Iteration 2 RMS(Cart)= 0.00079793 RMS(Int)= 0.00018868 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018868 ClnCor: largest displacement from symmetrization is 6.23D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61010 -0.00197 0.00000 0.00108 0.00108 2.61118 R2 2.02806 0.00005 0.00000 0.00000 0.00000 2.02806 R3 2.02981 -0.00007 0.00000 0.00000 0.00000 2.02981 R4 2.61071 -0.00215 0.00000 -0.00100 -0.00100 2.60971 R5 2.03593 -0.00152 0.00000 -0.00002 -0.00002 2.03591 R6 4.08639 0.00426 0.00000 -0.00021 -0.00021 4.08618 R7 2.02861 -0.00011 0.00000 0.00000 0.00000 2.02861 R8 2.03031 -0.00020 0.00000 0.00000 0.00000 2.03031 R9 2.61010 -0.00197 0.00000 0.00108 0.00108 2.61118 R10 2.02981 -0.00007 0.00000 0.00000 0.00000 2.02981 R11 2.02806 0.00005 0.00000 0.00000 0.00000 2.02806 R12 2.61071 -0.00215 0.00000 -0.00100 -0.00100 2.60971 R13 2.03593 -0.00152 0.00000 -0.00002 -0.00002 2.03591 R14 2.03031 -0.00020 0.00000 0.00000 0.00000 2.03031 R15 2.02861 -0.00011 0.00000 0.00000 0.00000 2.02861 R16 4.08639 0.00426 0.00000 -0.00021 -0.00021 4.08618 A1 2.10373 -0.00062 0.00000 -0.00386 -0.00378 2.09996 A2 2.07493 -0.00012 0.00000 0.00326 0.00331 2.07825 A3 2.01293 0.00006 0.00000 -0.00042 -0.00046 2.01247 A4 2.09861 0.00339 0.00000 -0.00002 -0.00031 2.09830 A5 2.05887 -0.00192 0.00000 0.00155 0.00166 2.06053 A6 2.05901 -0.00192 0.00000 -0.00145 -0.00134 2.05767 A7 1.75798 0.00176 0.00000 -0.00322 -0.00387 1.75412 A8 2.10325 -0.00060 0.00000 0.00390 0.00399 2.10723 A9 2.07385 -0.00008 0.00000 -0.00332 -0.00328 2.07058 A10 1.74393 0.00136 0.00000 -0.00318 -0.00283 1.74110 A11 1.61530 -0.00209 0.00000 0.00429 0.00441 1.61972 A12 2.01063 0.00015 0.00000 0.00039 0.00035 2.01098 A13 1.75718 0.00174 0.00000 0.00331 0.00264 1.75982 A14 1.61223 -0.00190 0.00000 -0.00449 -0.00434 1.60789 A15 1.73934 0.00158 0.00000 0.00342 0.00377 1.74311 A16 2.07493 -0.00012 0.00000 0.00326 0.00331 2.07825 A17 2.10373 -0.00062 0.00000 -0.00386 -0.00378 2.09996 A18 2.01293 0.00006 0.00000 -0.00042 -0.00046 2.01247 A19 2.09861 0.00339 0.00000 -0.00002 -0.00031 2.09830 A20 2.05887 -0.00192 0.00000 0.00155 0.00166 2.06053 A21 2.05901 -0.00192 0.00000 -0.00145 -0.00134 2.05767 A22 2.07385 -0.00008 0.00000 -0.00332 -0.00328 2.07058 A23 2.10325 -0.00060 0.00000 0.00390 0.00399 2.10723 A24 2.01063 0.00015 0.00000 0.00039 0.00035 2.01098 A25 1.75718 0.00174 0.00000 0.00331 0.00264 1.75982 A26 1.73934 0.00158 0.00000 0.00342 0.00377 1.74311 A27 1.61223 -0.00190 0.00000 -0.00449 -0.00434 1.60789 A28 1.75798 0.00176 0.00000 -0.00322 -0.00387 1.75412 A29 1.61530 -0.00209 0.00000 0.00429 0.00441 1.61972 A30 1.74393 0.00136 0.00000 -0.00318 -0.00283 1.74110 D1 3.12080 -0.00182 0.00000 -0.02454 -0.02478 3.09602 D2 0.37098 -0.00007 0.00000 -0.02445 -0.02451 0.34647 D3 -0.48815 -0.00344 0.00000 -0.02706 -0.02708 -0.51523 D4 3.04522 -0.00169 0.00000 -0.02696 -0.02681 3.01841 D5 -1.23581 0.00471 0.00000 -0.02934 -0.02910 -1.26491 D6 -3.12718 0.00207 0.00000 -0.02478 -0.02454 3.13147 D7 0.49153 0.00327 0.00000 -0.02712 -0.02708 0.46445 D8 1.51398 0.00296 0.00000 -0.02878 -0.02871 1.48527 D9 -0.37739 0.00033 0.00000 -0.02422 -0.02415 -0.40154 D10 -3.04186 0.00152 0.00000 -0.02655 -0.02670 -3.06856 D11 -0.00009 0.00002 0.00000 0.06016 0.06015 0.06006 D12 2.09409 -0.00030 0.00000 0.06296 0.06292 2.15701 D13 -2.16110 -0.00044 0.00000 0.06203 0.06202 -2.09908 D14 2.16225 0.00044 0.00000 0.06215 0.06216 2.22440 D15 -2.02677 0.00012 0.00000 0.06495 0.06492 -1.96184 D16 0.00124 -0.00001 0.00000 0.06402 0.06402 0.06526 D17 -2.09402 0.00032 0.00000 0.06305 0.06308 -2.03094 D18 0.00015 0.00001 0.00000 0.06585 0.06585 0.06600 D19 2.02816 -0.00013 0.00000 0.06492 0.06495 2.09310 D20 1.23542 -0.00469 0.00000 -0.02948 -0.02972 1.20571 D21 -1.51440 -0.00294 0.00000 -0.02939 -0.02945 -1.54385 D22 -0.48815 -0.00344 0.00000 -0.02706 -0.02708 -0.51523 D23 3.04522 -0.00169 0.00000 -0.02696 -0.02681 3.01841 D24 3.12080 -0.00182 0.00000 -0.02454 -0.02478 3.09602 D25 0.37098 -0.00007 0.00000 -0.02445 -0.02451 0.34647 D26 0.49153 0.00327 0.00000 -0.02712 -0.02708 0.46445 D27 -3.12718 0.00207 0.00000 -0.02478 -0.02454 3.13147 D28 -3.04186 0.00152 0.00000 -0.02655 -0.02670 -3.06856 D29 -0.37739 0.00033 0.00000 -0.02422 -0.02415 -0.40154 D30 1.23542 -0.00469 0.00000 -0.02948 -0.02972 1.20571 D31 -1.51440 -0.00294 0.00000 -0.02939 -0.02945 -1.54385 D32 -0.00009 0.00002 0.00000 0.06016 0.06015 0.06006 D33 -2.09402 0.00032 0.00000 0.06305 0.06308 -2.03094 D34 2.16225 0.00044 0.00000 0.06215 0.06216 2.22440 D35 -2.16110 -0.00044 0.00000 0.06203 0.06202 -2.09908 D36 2.02816 -0.00013 0.00000 0.06492 0.06495 2.09310 D37 0.00124 -0.00001 0.00000 0.06402 0.06402 0.06526 D38 2.09409 -0.00030 0.00000 0.06296 0.06292 2.15701 D39 0.00015 0.00001 0.00000 0.06585 0.06585 0.06600 D40 -2.02677 0.00012 0.00000 0.06495 0.06492 -1.96184 D41 -1.23581 0.00471 0.00000 -0.02934 -0.02910 -1.26491 D42 1.51398 0.00296 0.00000 -0.02878 -0.02871 1.48527 Item Value Threshold Converged? Maximum Force 0.004710 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.122610 0.001800 NO RMS Displacement 0.039537 0.001200 NO Predicted change in Energy= 2.773213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063846 -0.646815 2.499724 2 6 0 -0.083434 -1.181208 1.685773 3 6 0 0.628211 -0.366105 0.827677 4 6 0 -0.881819 0.051057 -0.662756 5 6 0 -1.972307 -0.598229 -0.116347 6 6 0 -2.563321 -0.116157 1.034943 7 1 0 -1.646349 -1.284677 3.136583 8 1 0 -0.131852 -2.233037 1.457710 9 1 0 -2.118328 -1.637261 -0.360870 10 1 0 -2.482806 0.932408 1.254832 11 1 0 -3.416520 -0.608748 1.461316 12 1 0 -0.969918 0.370634 2.830973 13 1 0 1.397945 -0.771026 0.198444 14 1 0 0.741761 0.672178 1.079468 15 1 0 -0.782506 1.111588 -0.524331 16 1 0 -0.395508 -0.345463 -1.533411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381775 0.000000 3 C 2.395328 1.380999 0.000000 4 C 3.243677 2.769745 2.162315 0.000000 5 C 2.769745 2.674947 2.776285 1.381775 0.000000 6 C 2.162315 2.776285 3.208007 2.395328 1.380999 7 H 1.073204 2.135008 3.368745 4.099228 3.340510 8 H 2.114358 1.077358 2.111888 3.205607 2.921905 9 H 3.205607 2.921905 3.251455 2.114358 1.077358 10 H 2.461127 3.226464 3.398091 2.648978 2.117449 11 H 2.571927 3.389329 4.101246 3.372200 2.138897 12 H 1.074128 2.122629 2.666457 3.509421 3.260395 13 H 3.372200 2.138897 1.073493 2.571927 3.389329 14 H 2.648978 2.117449 1.074394 2.461127 3.226464 15 H 3.509421 3.260395 2.449821 1.074128 2.122629 16 H 4.099228 3.340510 2.573551 1.073204 2.135008 6 7 8 9 10 6 C 0.000000 7 H 2.573551 0.000000 8 H 3.251455 2.451878 0.000000 9 H 2.111888 3.546725 2.758309 0.000000 10 H 1.074394 3.025906 3.948188 3.057211 0.000000 11 H 1.073493 2.529209 3.664338 2.462419 1.813730 12 H 2.449821 1.814114 3.060607 3.941872 2.255802 13 H 4.101246 4.261951 2.462419 3.664338 4.367823 14 H 3.398091 3.709996 3.057211 3.948188 3.239800 15 H 2.666457 4.459888 3.941872 3.060607 2.467498 16 H 3.368745 4.924995 3.546725 2.451878 3.709996 11 12 13 14 15 11 H 0.000000 12 H 2.970018 0.000000 13 H 4.979985 3.720265 0.000000 14 H 4.367823 2.467498 1.813730 0.000000 15 H 3.720265 3.441250 2.970018 2.255802 0.000000 16 H 4.261951 4.459888 2.529209 3.025906 1.814114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600229 1.506680 -0.161928 2 6 0 0.600229 1.195224 0.447332 3 6 0 1.542915 0.438451 -0.220346 4 6 0 0.600229 -1.506680 -0.161928 5 6 0 -0.600229 -1.195224 0.447332 6 6 0 -1.542915 -0.438451 -0.220346 7 1 0 -1.350741 2.058978 0.370486 8 1 0 0.643707 1.219717 1.523534 9 1 0 -0.643707 -1.219717 1.523534 10 1 0 -1.553351 -0.459541 -1.294483 11 1 0 -2.481990 -0.199466 0.241618 12 1 0 -0.634124 1.599512 -1.231500 13 1 0 2.481990 0.199466 0.241618 14 1 0 1.553351 0.459541 -1.294483 15 1 0 0.634124 -1.599512 -1.231500 16 1 0 1.350741 -2.058978 0.370486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394351 3.8146783 2.4341660 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.7112282612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.599323852 A.U. after 12 cycles Convg = 0.9174D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002200666 -0.003710400 -0.004483078 2 6 0.005541898 0.007593048 0.006907260 3 6 -0.002343425 -0.004510677 -0.002009468 4 6 0.001335718 -0.005590673 0.002380803 5 6 -0.003844829 0.010656089 -0.002782500 6 6 0.001433819 -0.005270619 -0.000201349 7 1 0.000147719 -0.000203586 0.000129061 8 1 0.003408100 0.000604636 0.003706426 9 1 -0.003099331 0.002715656 -0.002955957 10 1 -0.001823352 0.000257063 -0.000850312 11 1 0.000828865 -0.000871814 0.000262428 12 1 0.000862778 -0.000654870 0.001139743 13 1 -0.000957935 -0.000516115 -0.000576134 14 1 0.001804978 -0.000454642 0.000805655 15 1 -0.000918418 0.000056558 -0.001274976 16 1 -0.000175919 -0.000099655 -0.000197601 ------------------------------------------------------------------- Cartesian Forces: Max 0.010656089 RMS 0.003152785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005018948 RMS 0.001960685 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 --- 0.00402 0.01514 0.01744 0.02089 0.02963 Eigenvalues --- 0.04117 0.04242 0.05278 0.05603 0.06092 Eigenvalues --- 0.06430 0.06435 0.06761 0.06914 0.07250 Eigenvalues --- 0.07922 0.08042 0.08101 0.08196 0.08627 Eigenvalues --- 0.09440 0.09977 0.14801 0.14816 0.15294 Eigenvalues --- 0.15975 0.18780 0.33432 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39245 0.40149 0.41307 Eigenvalues --- 0.43313 0.532471000.000001000.000001000.00000 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: D39 D18 D40 D15 D36 1 0.22864 0.22864 0.22547 0.22547 0.22492 D19 D37 D16 D33 D17 1 0.22492 0.22175 0.22175 0.21154 0.21154 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06532 0.00553 -0.00097 0.00402 2 R2 0.00417 0.00067 0.00000 0.01514 3 R3 0.00346 -0.00114 0.00794 0.01744 4 R4 -0.06517 -0.00449 0.00000 0.02089 5 R5 0.00000 0.00007 0.00558 0.02963 6 R6 0.57665 -0.00563 0.00000 0.04117 7 R7 -0.00416 -0.00041 0.00000 0.04242 8 R8 -0.00346 0.00128 0.00065 0.05278 9 R9 -0.06532 0.00553 0.00000 0.05603 10 R10 -0.00346 -0.00114 -0.00063 0.06092 11 R11 -0.00417 0.00067 0.00000 0.06430 12 R12 0.06517 -0.00449 -0.00045 0.06435 13 R13 0.00000 0.00007 0.00024 0.06761 14 R14 0.00346 0.00128 0.00000 0.06914 15 R15 0.00416 -0.00041 -0.00315 0.07250 16 R16 -0.57665 -0.00563 0.00000 0.07922 17 A1 -0.03925 -0.02319 0.00000 0.08042 18 A2 -0.01871 0.01970 -0.00069 0.08101 19 A3 -0.01655 -0.00185 -0.00148 0.08196 20 A4 -0.00404 -0.00221 0.00000 0.08627 21 A5 -0.00915 0.00082 0.00000 0.09440 22 A6 0.01307 -0.00009 0.00191 0.09977 23 A7 -0.10777 -0.01488 0.00000 0.14801 24 A8 0.04112 0.02372 -0.00048 0.14816 25 A9 0.01725 -0.02027 0.00000 0.15294 26 A10 -0.04326 -0.01490 -0.00382 0.15975 27 A11 -0.01100 0.01968 0.00019 0.18780 28 A12 0.01694 0.00098 0.00508 0.33432 29 A13 -0.10752 0.01262 -0.00025 0.36029 30 A14 -0.01111 -0.02113 -0.00005 0.36029 31 A15 -0.04327 0.02093 0.00000 0.36030 32 A16 0.01871 0.01970 0.00000 0.36030 33 A17 0.03925 -0.02319 0.00000 0.36059 34 A18 0.01655 -0.00185 -0.00027 0.36059 35 A19 0.00404 -0.00221 0.00000 0.36059 36 A20 0.00915 0.00082 -0.00014 0.36065 37 A21 -0.01307 -0.00009 0.00000 0.36367 38 A22 -0.01725 -0.02027 0.00000 0.39245 39 A23 -0.04112 0.02372 -0.00403 0.40149 40 A24 -0.01694 0.00098 0.00081 0.41307 41 A25 0.10752 0.01262 0.00000 0.43313 42 A26 0.04327 0.02093 -0.01296 0.53247 43 A27 0.01111 -0.02113 0.000001000.00000 44 A28 0.10777 -0.01488 0.000001000.00000 45 A29 0.01100 0.01968 0.000001000.00000 46 A30 0.04326 -0.01490 0.000001000.00000 47 D1 0.16935 -0.07472 0.000001000.00000 48 D2 0.16677 -0.07056 0.000001000.00000 49 D3 -0.01260 -0.08779 0.000001000.00000 50 D4 -0.01519 -0.08363 0.000001000.00000 51 D5 0.05798 -0.08522 0.000001000.00000 52 D6 0.16900 -0.06596 0.000001000.00000 53 D7 -0.01295 -0.07639 0.000001000.00000 54 D8 0.05569 -0.08918 0.000001000.00000 55 D9 0.16671 -0.06992 0.000001000.00000 56 D10 -0.01524 -0.08035 0.000001000.00000 57 D11 -0.00235 0.19301 0.000001000.00000 58 D12 -0.00234 0.21011 0.000001000.00000 59 D13 0.00675 0.20638 0.000001000.00000 60 D14 -0.00888 0.20837 0.000001000.00000 61 D15 -0.00887 0.22547 0.000001000.00000 62 D16 0.00021 0.22175 0.000001000.00000 63 D17 0.00007 0.21154 0.000001000.00000 64 D18 0.00008 0.22864 0.000001000.00000 65 D19 0.00917 0.22492 0.000001000.00000 66 D20 -0.05886 -0.09975 0.000001000.00000 67 D21 -0.05627 -0.09558 0.000001000.00000 68 D22 0.01260 -0.08779 0.000001000.00000 69 D23 0.01519 -0.08363 0.000001000.00000 70 D24 -0.16935 -0.07472 0.000001000.00000 71 D25 -0.16677 -0.07056 0.000001000.00000 72 D26 0.01295 -0.07639 0.000001000.00000 73 D27 -0.16900 -0.06596 0.000001000.00000 74 D28 0.01524 -0.08035 0.000001000.00000 75 D29 -0.16671 -0.06992 0.000001000.00000 76 D30 0.05886 -0.09975 0.000001000.00000 77 D31 0.05627 -0.09558 0.000001000.00000 78 D32 0.00235 0.19301 0.000001000.00000 79 D33 -0.00007 0.21154 0.000001000.00000 80 D34 0.00888 0.20837 0.000001000.00000 81 D35 -0.00675 0.20638 0.000001000.00000 82 D36 -0.00917 0.22492 0.000001000.00000 83 D37 -0.00021 0.22175 0.000001000.00000 84 D38 0.00234 0.21011 0.000001000.00000 85 D39 -0.00008 0.22864 0.000001000.00000 86 D40 0.00887 0.22547 0.000001000.00000 87 D41 -0.05798 -0.08522 0.000001000.00000 88 D42 -0.05569 -0.08918 0.000001000.00000 RFO step: Lambda0=4.241279574D-03 Lambda=-4.51986951D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.068 Iteration 1 RMS(Cart)= 0.03846253 RMS(Int)= 0.00058358 Iteration 2 RMS(Cart)= 0.00075351 RMS(Int)= 0.00017459 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017459 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61118 -0.00191 0.00000 0.00195 0.00194 2.61311 R2 2.02806 0.00012 0.00000 0.00028 0.00028 2.02834 R3 2.02981 -0.00019 0.00000 -0.00038 -0.00038 2.02943 R4 2.60971 -0.00220 0.00000 -0.00118 -0.00117 2.60854 R5 2.03591 -0.00153 0.00000 0.00003 0.00003 2.03594 R6 4.08618 0.00430 0.00000 -0.00833 -0.00833 4.07785 R7 2.02861 -0.00015 0.00000 -0.00011 -0.00011 2.02849 R8 2.03031 -0.00006 0.00000 0.00039 0.00039 2.03070 R9 2.61118 -0.00191 0.00000 0.00195 0.00194 2.61311 R10 2.02981 -0.00019 0.00000 -0.00038 -0.00038 2.02943 R11 2.02806 0.00012 0.00000 0.00028 0.00028 2.02834 R12 2.60971 -0.00220 0.00000 -0.00118 -0.00117 2.60854 R13 2.03591 -0.00153 0.00000 0.00003 0.00003 2.03594 R14 2.03031 -0.00006 0.00000 0.00039 0.00039 2.03070 R15 2.02861 -0.00015 0.00000 -0.00011 -0.00011 2.02849 R16 4.08618 0.00430 0.00000 -0.00833 -0.00833 4.07785 A1 2.09996 -0.00077 0.00000 -0.00789 -0.00783 2.09213 A2 2.07825 0.00001 0.00000 0.00571 0.00576 2.08400 A3 2.01247 0.00008 0.00000 -0.00124 -0.00128 2.01119 A4 2.09830 0.00340 0.00000 -0.00059 -0.00086 2.09744 A5 2.06053 -0.00221 0.00000 -0.00013 -0.00004 2.06049 A6 2.05767 -0.00166 0.00000 -0.00011 0.00000 2.05767 A7 1.75412 0.00184 0.00000 -0.00143 -0.00199 1.75212 A8 2.10723 -0.00045 0.00000 0.00677 0.00685 2.11408 A9 2.07058 -0.00021 0.00000 -0.00665 -0.00661 2.06397 A10 1.74110 0.00124 0.00000 -0.00389 -0.00356 1.73754 A11 1.61972 -0.00208 0.00000 0.00528 0.00537 1.62509 A12 2.01098 0.00014 0.00000 -0.00024 -0.00027 2.01071 A13 1.75982 0.00173 0.00000 0.00699 0.00635 1.76617 A14 1.60789 -0.00199 0.00000 -0.00696 -0.00680 1.60109 A15 1.74311 0.00170 0.00000 0.00758 0.00792 1.75103 A16 2.07825 0.00001 0.00000 0.00571 0.00576 2.08400 A17 2.09996 -0.00077 0.00000 -0.00789 -0.00783 2.09213 A18 2.01247 0.00008 0.00000 -0.00124 -0.00128 2.01119 A19 2.09830 0.00340 0.00000 -0.00059 -0.00086 2.09744 A20 2.06053 -0.00221 0.00000 -0.00013 -0.00004 2.06049 A21 2.05767 -0.00166 0.00000 -0.00011 0.00000 2.05767 A22 2.07058 -0.00021 0.00000 -0.00665 -0.00661 2.06397 A23 2.10723 -0.00045 0.00000 0.00677 0.00685 2.11408 A24 2.01098 0.00014 0.00000 -0.00024 -0.00027 2.01071 A25 1.75982 0.00173 0.00000 0.00699 0.00635 1.76617 A26 1.74311 0.00170 0.00000 0.00758 0.00792 1.75103 A27 1.60789 -0.00199 0.00000 -0.00696 -0.00680 1.60109 A28 1.75412 0.00184 0.00000 -0.00143 -0.00199 1.75212 A29 1.61972 -0.00208 0.00000 0.00528 0.00537 1.62509 A30 1.74110 0.00124 0.00000 -0.00389 -0.00356 1.73754 D1 3.09602 -0.00154 0.00000 -0.02460 -0.02483 3.07119 D2 0.34647 0.00019 0.00000 -0.02224 -0.02231 0.32415 D3 -0.51523 -0.00317 0.00000 -0.03303 -0.03304 -0.54827 D4 3.01841 -0.00144 0.00000 -0.03067 -0.03052 2.98788 D5 -1.26491 0.00502 0.00000 -0.01925 -0.01900 -1.28391 D6 3.13147 0.00241 0.00000 -0.01614 -0.01592 3.11555 D7 0.46445 0.00360 0.00000 -0.01572 -0.01568 0.44877 D8 1.48527 0.00317 0.00000 -0.02161 -0.02152 1.46374 D9 -0.40154 0.00057 0.00000 -0.01850 -0.01844 -0.41998 D10 -3.06856 0.00176 0.00000 -0.01808 -0.01820 -3.08676 D11 0.06006 -0.00033 0.00000 0.05738 0.05739 0.11746 D12 2.15701 -0.00054 0.00000 0.06265 0.06263 2.21963 D13 -2.09908 -0.00067 0.00000 0.06087 0.06085 -2.03823 D14 2.22440 0.00022 0.00000 0.06283 0.06286 2.28726 D15 -1.96184 0.00001 0.00000 0.06810 0.06809 -1.89375 D16 0.06526 -0.00012 0.00000 0.06632 0.06631 0.13157 D17 -2.03094 0.00009 0.00000 0.06319 0.06323 -1.96771 D18 0.06600 -0.00012 0.00000 0.06846 0.06846 0.13446 D19 2.09310 -0.00025 0.00000 0.06667 0.06668 2.15978 D20 1.20571 -0.00448 0.00000 -0.03551 -0.03567 1.17003 D21 -1.54385 -0.00276 0.00000 -0.03315 -0.03316 -1.57700 D22 -0.51523 -0.00317 0.00000 -0.03303 -0.03304 -0.54827 D23 3.01841 -0.00144 0.00000 -0.03067 -0.03052 2.98788 D24 3.09602 -0.00154 0.00000 -0.02460 -0.02483 3.07119 D25 0.34647 0.00019 0.00000 -0.02224 -0.02231 0.32415 D26 0.46445 0.00360 0.00000 -0.01572 -0.01568 0.44877 D27 3.13147 0.00241 0.00000 -0.01614 -0.01592 3.11555 D28 -3.06856 0.00176 0.00000 -0.01808 -0.01820 -3.08676 D29 -0.40154 0.00057 0.00000 -0.01850 -0.01844 -0.41998 D30 1.20571 -0.00448 0.00000 -0.03551 -0.03567 1.17003 D31 -1.54385 -0.00276 0.00000 -0.03315 -0.03316 -1.57700 D32 0.06006 -0.00033 0.00000 0.05738 0.05739 0.11746 D33 -2.03094 0.00009 0.00000 0.06319 0.06323 -1.96771 D34 2.22440 0.00022 0.00000 0.06283 0.06286 2.28726 D35 -2.09908 -0.00067 0.00000 0.06087 0.06085 -2.03823 D36 2.09310 -0.00025 0.00000 0.06667 0.06668 2.15978 D37 0.06526 -0.00012 0.00000 0.06632 0.06631 0.13157 D38 2.15701 -0.00054 0.00000 0.06265 0.06263 2.21963 D39 0.06600 -0.00012 0.00000 0.06846 0.06846 0.13446 D40 -1.96184 0.00001 0.00000 0.06810 0.06809 -1.89375 D41 -1.26491 0.00502 0.00000 -0.01925 -0.01900 -1.28391 D42 1.48527 0.00317 0.00000 -0.02161 -0.02152 1.46374 Item Value Threshold Converged? Maximum Force 0.005019 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.121241 0.001800 NO RMS Displacement 0.038425 0.001200 NO Predicted change in Energy= 1.697498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070378 -0.674582 2.497233 2 6 0 -0.074649 -1.178986 1.681001 3 6 0 0.620619 -0.338938 0.834615 4 6 0 -0.880366 0.024211 -0.672609 5 6 0 -1.980748 -0.596751 -0.110739 6 6 0 -2.550810 -0.090426 1.039962 7 1 0 -1.651684 -1.341010 3.105546 8 1 0 -0.100072 -2.228809 1.440249 9 1 0 -2.149539 -1.635380 -0.342029 10 1 0 -2.429289 0.956455 1.249804 11 1 0 -3.419435 -0.546206 1.475867 12 1 0 -0.990362 0.330500 2.867001 13 1 0 1.412367 -0.709840 0.211859 14 1 0 0.693138 0.700762 1.096392 15 1 0 -0.768011 1.087759 -0.574815 16 1 0 -0.401378 -0.409621 -1.529609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382799 0.000000 3 C 2.395084 1.380380 0.000000 4 C 3.251510 2.763394 2.157906 0.000000 5 C 2.763394 2.680027 2.779797 1.382799 0.000000 6 C 2.157906 2.779797 3.187772 2.395084 1.380380 7 H 1.073354 2.131342 3.365210 4.090626 3.317633 8 H 2.115261 1.077374 2.111350 3.185769 2.933618 9 H 3.185769 2.933618 3.277045 2.115261 1.077374 10 H 2.462316 3.207861 3.339515 2.638923 2.112988 11 H 2.564710 3.410291 4.095876 3.374640 2.142356 12 H 1.073928 2.126893 2.678433 3.554540 3.272246 13 H 3.374640 2.142356 1.073432 2.564710 3.410291 14 H 2.638923 2.112988 1.074599 2.462316 3.207861 15 H 3.554540 3.272246 2.439313 1.073928 2.126893 16 H 4.090626 3.317633 2.576631 1.073354 2.131342 6 7 8 9 10 6 C 0.000000 7 H 2.576631 0.000000 8 H 3.277045 2.443133 0.000000 9 H 2.111350 3.495752 2.780105 0.000000 10 H 1.074599 3.053980 3.950623 3.054473 0.000000 11 H 1.073432 2.532294 3.721638 2.470562 1.813694 12 H 2.439313 1.813339 3.062401 3.937797 2.253365 13 H 4.095876 4.261479 2.470562 3.721638 4.314184 14 H 3.339515 3.701854 3.054473 3.950623 3.136632 15 H 2.678433 4.497205 3.937797 3.062401 2.471097 16 H 3.365210 4.890338 3.495752 2.443133 3.701854 11 12 13 14 15 11 H 0.000000 12 H 2.933303 0.000000 13 H 4.997079 3.728967 0.000000 14 H 4.314184 2.471097 1.813694 0.000000 15 H 3.728967 3.531144 2.933303 2.253365 0.000000 16 H 4.261479 4.497205 2.532294 3.053980 1.813339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607915 1.507819 -0.133596 2 6 0 0.607915 1.194184 0.445650 3 6 0 1.532311 0.438744 -0.247352 4 6 0 0.607915 -1.507819 -0.133596 5 6 0 -0.607915 -1.194184 0.445650 6 6 0 -1.532311 -0.438744 -0.247352 7 1 0 -1.348495 2.039709 0.432727 8 1 0 0.677214 1.213931 1.520612 9 1 0 -0.677214 -1.213931 1.520612 10 1 0 -1.500664 -0.455657 -1.321351 11 1 0 -2.490006 -0.206323 0.178156 12 1 0 -0.667653 1.634468 -1.198355 13 1 0 2.490006 0.206323 0.178156 14 1 0 1.500664 0.455657 -1.321351 15 1 0 0.667653 -1.634468 -1.198355 16 1 0 1.348495 -2.039709 0.432727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5427718 3.8180571 2.4382571 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.7896657723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.599158638 A.U. after 10 cycles Convg = 0.5902D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001918899 -0.003961734 -0.004418990 2 6 0.004834329 0.007290740 0.006947059 3 6 -0.001873329 -0.004159008 -0.001840698 4 6 0.001016981 -0.005736883 0.002226861 5 6 -0.003200286 0.010280658 -0.002975484 6 6 0.001039809 -0.004804100 -0.000185188 7 1 0.000080555 0.000089066 0.000502029 8 1 0.003256884 0.000660066 0.003595737 9 1 -0.002945246 0.002691081 -0.002838294 10 1 -0.002169074 0.000354714 -0.000545089 11 1 0.000933652 -0.001277206 0.000097206 12 1 0.001060148 -0.000524562 0.000692953 13 1 -0.001138714 -0.000927893 -0.000595613 14 1 0.002174304 -0.000298477 0.000557800 15 1 -0.001107420 0.000016228 -0.000807849 16 1 -0.000043694 0.000307312 -0.000412437 ------------------------------------------------------------------- Cartesian Forces: Max 0.010280658 RMS 0.003038951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004941138 RMS 0.001915182 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 --- 0.00400 0.01506 0.01741 0.02091 0.02966 Eigenvalues --- 0.04126 0.04234 0.05279 0.05603 0.06110 Eigenvalues --- 0.06397 0.06437 0.06764 0.06907 0.07254 Eigenvalues --- 0.07918 0.08041 0.08097 0.08207 0.08629 Eigenvalues --- 0.09463 0.09996 0.14786 0.14800 0.15359 Eigenvalues --- 0.15966 0.18813 0.33419 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39224 0.40121 0.41331 Eigenvalues --- 0.43300 0.532191000.000001000.000001000.00000 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: D18 D39 D15 D40 D19 1 0.22733 0.22733 0.22500 0.22500 0.22331 D36 D16 D37 D17 D33 1 0.22331 0.22098 0.22098 0.21207 0.21207 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06541 0.00580 -0.00185 0.00400 2 R2 0.00417 0.00144 0.00000 0.01506 3 R3 0.00346 -0.00107 0.00764 0.01741 4 R4 -0.06507 -0.00314 0.00000 0.02091 5 R5 0.00000 -0.00017 0.00535 0.02966 6 R6 0.57674 -0.00806 0.00000 0.04126 7 R7 -0.00417 -0.00067 0.00000 0.04234 8 R8 -0.00346 0.00178 0.00068 0.05279 9 R9 -0.06541 0.00580 0.00000 0.05603 10 R10 -0.00346 -0.00107 -0.00060 0.06110 11 R11 -0.00417 0.00144 -0.00035 0.06397 12 R12 0.06507 -0.00314 0.00000 0.06437 13 R13 0.00000 -0.00017 0.00062 0.06764 14 R14 0.00346 0.00178 0.00000 0.06907 15 R15 0.00417 -0.00067 -0.00297 0.07254 16 R16 -0.57674 -0.00806 0.00000 0.07918 17 A1 -0.03936 -0.02245 0.00000 0.08041 18 A2 -0.01972 0.01880 -0.00083 0.08097 19 A3 -0.01676 -0.00219 -0.00139 0.08207 20 A4 -0.00748 -0.00322 0.00000 0.08629 21 A5 -0.00738 -0.00097 0.00000 0.09463 22 A6 0.01466 0.00135 0.00189 0.09996 23 A7 -0.10780 -0.01475 0.00000 0.14786 24 A8 0.04178 0.02312 -0.00055 0.14800 25 A9 0.01654 -0.01926 0.00000 0.15359 26 A10 -0.04320 -0.01473 -0.00370 0.15966 27 A11 -0.01099 0.02097 0.00045 0.18813 28 A12 0.01702 -0.00005 0.00504 0.33419 29 A13 -0.10725 0.01026 -0.00022 0.36029 30 A14 -0.01110 -0.02289 0.00003 0.36029 31 A15 -0.04368 0.02614 0.00000 0.36030 32 A16 0.01972 0.01880 0.00000 0.36030 33 A17 0.03936 -0.02245 0.00000 0.36059 34 A18 0.01676 -0.00219 -0.00035 0.36059 35 A19 0.00748 -0.00322 0.00000 0.36059 36 A20 0.00738 -0.00097 -0.00008 0.36065 37 A21 -0.01466 0.00135 0.00000 0.36367 38 A22 -0.01654 -0.01926 0.00000 0.39224 39 A23 -0.04178 0.02312 -0.00407 0.40121 40 A24 -0.01702 -0.00005 0.00098 0.41331 41 A25 0.10725 0.01026 0.00000 0.43300 42 A26 0.04368 0.02614 -0.01260 0.53219 43 A27 0.01110 -0.02289 0.000001000.00000 44 A28 0.10780 -0.01475 0.000001000.00000 45 A29 0.01099 0.02097 0.000001000.00000 46 A30 0.04320 -0.01473 0.000001000.00000 47 D1 0.16916 -0.07861 0.000001000.00000 48 D2 0.16642 -0.07097 0.000001000.00000 49 D3 -0.01245 -0.09279 0.000001000.00000 50 D4 -0.01519 -0.08516 0.000001000.00000 51 D5 0.05714 -0.07892 0.000001000.00000 52 D6 0.16892 -0.05953 0.000001000.00000 53 D7 -0.01310 -0.06817 0.000001000.00000 54 D8 0.05501 -0.08705 0.000001000.00000 55 D9 0.16679 -0.06766 0.000001000.00000 56 D10 -0.01523 -0.07630 0.000001000.00000 57 D11 -0.00469 0.19484 0.000001000.00000 58 D12 -0.00336 0.21011 0.000001000.00000 59 D13 0.00603 0.20609 0.000001000.00000 60 D14 -0.01005 0.20974 0.000001000.00000 61 D15 -0.00872 0.22500 0.000001000.00000 62 D16 0.00066 0.22098 0.000001000.00000 63 D17 -0.00117 0.21207 0.000001000.00000 64 D18 0.00015 0.22733 0.000001000.00000 65 D19 0.00954 0.22331 0.000001000.00000 66 D20 -0.05934 -0.10837 0.000001000.00000 67 D21 -0.05660 -0.10074 0.000001000.00000 68 D22 0.01245 -0.09279 0.000001000.00000 69 D23 0.01519 -0.08516 0.000001000.00000 70 D24 -0.16916 -0.07861 0.000001000.00000 71 D25 -0.16642 -0.07097 0.000001000.00000 72 D26 0.01310 -0.06817 0.000001000.00000 73 D27 -0.16892 -0.05953 0.000001000.00000 74 D28 0.01523 -0.07630 0.000001000.00000 75 D29 -0.16679 -0.06766 0.000001000.00000 76 D30 0.05934 -0.10837 0.000001000.00000 77 D31 0.05660 -0.10074 0.000001000.00000 78 D32 0.00469 0.19484 0.000001000.00000 79 D33 0.00117 0.21207 0.000001000.00000 80 D34 0.01005 0.20974 0.000001000.00000 81 D35 -0.00603 0.20609 0.000001000.00000 82 D36 -0.00954 0.22331 0.000001000.00000 83 D37 -0.00066 0.22098 0.000001000.00000 84 D38 0.00336 0.21011 0.000001000.00000 85 D39 -0.00015 0.22733 0.000001000.00000 86 D40 0.00872 0.22500 0.000001000.00000 87 D41 -0.05714 -0.07892 0.000001000.00000 88 D42 -0.05501 -0.08705 0.000001000.00000 RFO step: Lambda0=4.719057046D-03 Lambda=-4.23979828D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.116 Iteration 1 RMS(Cart)= 0.03819237 RMS(Int)= 0.00057476 Iteration 2 RMS(Cart)= 0.00073863 RMS(Int)= 0.00017484 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017484 ClnCor: largest displacement from symmetrization is 2.15D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 -0.00188 0.00000 0.00220 0.00218 2.61530 R2 2.02834 0.00019 0.00000 0.00059 0.00059 2.02893 R3 2.02943 -0.00017 0.00000 -0.00037 -0.00037 2.02905 R4 2.60854 -0.00197 0.00000 -0.00062 -0.00059 2.60795 R5 2.03594 -0.00152 0.00000 -0.00004 -0.00004 2.03590 R6 4.07785 0.00431 0.00000 -0.01331 -0.01332 4.06454 R7 2.02849 -0.00017 0.00000 -0.00019 -0.00019 2.02830 R8 2.03070 -0.00001 0.00000 0.00055 0.00055 2.03125 R9 2.61311 -0.00188 0.00000 0.00220 0.00218 2.61530 R10 2.02943 -0.00017 0.00000 -0.00037 -0.00037 2.02905 R11 2.02834 0.00019 0.00000 0.00059 0.00059 2.02893 R12 2.60854 -0.00197 0.00000 -0.00062 -0.00059 2.60795 R13 2.03594 -0.00152 0.00000 -0.00004 -0.00004 2.03590 R14 2.03070 -0.00001 0.00000 0.00055 0.00055 2.03125 R15 2.02849 -0.00017 0.00000 -0.00019 -0.00019 2.02830 R16 4.07785 0.00431 0.00000 -0.01331 -0.01332 4.06454 A1 2.09213 -0.00071 0.00000 -0.00819 -0.00815 2.08398 A2 2.08400 -0.00003 0.00000 0.00522 0.00526 2.08926 A3 2.01119 0.00008 0.00000 -0.00180 -0.00183 2.00936 A4 2.09744 0.00336 0.00000 -0.00083 -0.00110 2.09634 A5 2.06049 -0.00223 0.00000 -0.00096 -0.00088 2.05961 A6 2.05767 -0.00158 0.00000 0.00031 0.00043 2.05810 A7 1.75212 0.00186 0.00000 0.00066 0.00013 1.75225 A8 2.11408 -0.00049 0.00000 0.00628 0.00635 2.12043 A9 2.06397 -0.00015 0.00000 -0.00662 -0.00657 2.05739 A10 1.73754 0.00115 0.00000 -0.00351 -0.00318 1.73436 A11 1.62509 -0.00203 0.00000 0.00529 0.00536 1.63045 A12 2.01071 0.00012 0.00000 -0.00092 -0.00096 2.00975 A13 1.76617 0.00155 0.00000 0.00830 0.00764 1.77381 A14 1.60109 -0.00190 0.00000 -0.00788 -0.00770 1.59339 A15 1.75103 0.00170 0.00000 0.00998 0.01031 1.76134 A16 2.08400 -0.00003 0.00000 0.00522 0.00526 2.08926 A17 2.09213 -0.00071 0.00000 -0.00819 -0.00815 2.08398 A18 2.01119 0.00008 0.00000 -0.00180 -0.00183 2.00936 A19 2.09744 0.00336 0.00000 -0.00083 -0.00110 2.09634 A20 2.06049 -0.00223 0.00000 -0.00096 -0.00088 2.05961 A21 2.05767 -0.00158 0.00000 0.00031 0.00043 2.05810 A22 2.06397 -0.00015 0.00000 -0.00662 -0.00657 2.05739 A23 2.11408 -0.00049 0.00000 0.00628 0.00635 2.12043 A24 2.01071 0.00012 0.00000 -0.00092 -0.00096 2.00975 A25 1.76617 0.00155 0.00000 0.00830 0.00764 1.77381 A26 1.75103 0.00170 0.00000 0.00998 0.01031 1.76134 A27 1.60109 -0.00190 0.00000 -0.00788 -0.00770 1.59339 A28 1.75212 0.00186 0.00000 0.00066 0.00013 1.75225 A29 1.62509 -0.00203 0.00000 0.00529 0.00536 1.63045 A30 1.73754 0.00115 0.00000 -0.00351 -0.00318 1.73436 D1 3.07119 -0.00139 0.00000 -0.02701 -0.02723 3.04396 D2 0.32415 0.00026 0.00000 -0.02295 -0.02303 0.30113 D3 -0.54827 -0.00290 0.00000 -0.03862 -0.03861 -0.58688 D4 2.98788 -0.00126 0.00000 -0.03456 -0.03441 2.95347 D5 -1.28391 0.00494 0.00000 -0.01311 -0.01283 -1.29675 D6 3.11555 0.00242 0.00000 -0.01169 -0.01147 3.10408 D7 0.44877 0.00361 0.00000 -0.00836 -0.00831 0.44045 D8 1.46374 0.00315 0.00000 -0.01744 -0.01732 1.44642 D9 -0.41998 0.00063 0.00000 -0.01601 -0.01596 -0.43594 D10 -3.08676 0.00182 0.00000 -0.01269 -0.01280 -3.09956 D11 0.11746 -0.00049 0.00000 0.05726 0.05729 0.17475 D12 2.21963 -0.00076 0.00000 0.06195 0.06193 2.28156 D13 -2.03823 -0.00088 0.00000 0.05962 0.05960 -1.97864 D14 2.28726 -0.00001 0.00000 0.06301 0.06304 2.35030 D15 -1.89375 -0.00028 0.00000 0.06770 0.06768 -1.82607 D16 0.13157 -0.00040 0.00000 0.06537 0.06535 0.19692 D17 -1.96771 -0.00016 0.00000 0.06269 0.06274 -1.90497 D18 0.13446 -0.00043 0.00000 0.06738 0.06739 0.20185 D19 2.15978 -0.00055 0.00000 0.06505 0.06505 2.22483 D20 1.17003 -0.00422 0.00000 -0.04148 -0.04161 1.12842 D21 -1.57700 -0.00258 0.00000 -0.03743 -0.03741 -1.61441 D22 -0.54827 -0.00290 0.00000 -0.03862 -0.03861 -0.58688 D23 2.98788 -0.00126 0.00000 -0.03456 -0.03441 2.95347 D24 3.07119 -0.00139 0.00000 -0.02701 -0.02723 3.04396 D25 0.32415 0.00026 0.00000 -0.02295 -0.02303 0.30113 D26 0.44877 0.00361 0.00000 -0.00836 -0.00831 0.44045 D27 3.11555 0.00242 0.00000 -0.01169 -0.01147 3.10408 D28 -3.08676 0.00182 0.00000 -0.01269 -0.01280 -3.09956 D29 -0.41998 0.00063 0.00000 -0.01601 -0.01596 -0.43594 D30 1.17003 -0.00422 0.00000 -0.04148 -0.04161 1.12842 D31 -1.57700 -0.00258 0.00000 -0.03743 -0.03741 -1.61441 D32 0.11746 -0.00049 0.00000 0.05726 0.05729 0.17475 D33 -1.96771 -0.00016 0.00000 0.06269 0.06274 -1.90497 D34 2.28726 -0.00001 0.00000 0.06301 0.06304 2.35030 D35 -2.03823 -0.00088 0.00000 0.05962 0.05960 -1.97864 D36 2.15978 -0.00055 0.00000 0.06505 0.06505 2.22483 D37 0.13157 -0.00040 0.00000 0.06537 0.06535 0.19692 D38 2.21963 -0.00076 0.00000 0.06195 0.06193 2.28156 D39 0.13446 -0.00043 0.00000 0.06738 0.06739 0.20185 D40 -1.89375 -0.00028 0.00000 0.06770 0.06768 -1.82607 D41 -1.28391 0.00494 0.00000 -0.01311 -0.01283 -1.29675 D42 1.46374 0.00315 0.00000 -0.01744 -0.01732 1.44642 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.119784 0.001800 NO RMS Displacement 0.038138 0.001200 NO Predicted change in Energy= 2.561295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077956 -0.701717 2.493120 2 6 0 -0.064624 -1.175687 1.678356 3 6 0 0.611070 -0.312121 0.840339 4 6 0 -0.877837 -0.002949 -0.680769 5 6 0 -1.990136 -0.593193 -0.106543 6 6 0 -2.536483 -0.065866 1.045850 7 1 0 -1.656248 -1.395949 3.073100 8 1 0 -0.064173 -2.223868 1.429349 9 1 0 -2.184417 -1.629346 -0.328648 10 1 0 -2.375304 0.977725 1.246672 11 1 0 -3.418633 -0.485108 1.490922 12 1 0 -1.013685 0.289839 2.900037 13 1 0 1.422898 -0.649066 0.224349 14 1 0 0.643643 0.727772 1.110437 15 1 0 -0.750894 1.061681 -0.622936 16 1 0 -0.407817 -0.473008 -1.523908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383955 0.000000 3 C 2.395054 1.380066 0.000000 4 C 3.256056 2.757191 2.150860 0.000000 5 C 2.757191 2.689379 2.782419 1.383955 0.000000 6 C 2.150860 2.782419 3.163853 2.395054 1.380066 7 H 1.073665 2.127698 3.361642 4.078959 3.296366 8 H 2.115729 1.077353 2.111318 3.169721 2.954216 9 H 3.169721 2.954216 3.303991 2.115729 1.077353 10 H 2.461152 3.187911 3.278298 2.630429 2.108869 11 H 2.555404 3.429491 4.085546 3.377035 2.145736 12 H 1.073730 2.130960 2.691569 3.595324 3.282183 13 H 3.377035 2.145736 1.073331 2.555404 3.429491 14 H 2.630429 2.108869 1.074891 2.461152 3.187911 15 H 3.595324 3.282183 2.425582 1.073730 2.130960 16 H 4.078959 3.296366 2.579472 1.073665 2.127698 6 7 8 9 10 6 C 0.000000 7 H 2.579472 0.000000 8 H 3.303991 2.433531 0.000000 9 H 2.111318 3.450410 2.817702 0.000000 10 H 1.074891 3.080132 3.952834 3.052030 0.000000 11 H 1.073331 2.537502 3.778820 2.478590 1.813304 12 H 2.425582 1.812380 3.063205 3.934246 2.249624 13 H 4.085546 4.260793 2.478590 3.778820 4.256516 14 H 3.278298 3.694826 3.052030 3.952834 3.032339 15 H 2.691569 4.529934 3.934246 3.063205 2.478143 16 H 3.361642 4.852101 3.450410 2.433531 3.694826 11 12 13 14 15 11 H 0.000000 12 H 2.893081 0.000000 13 H 5.007146 3.738688 0.000000 14 H 4.256516 2.478143 1.813304 0.000000 15 H 3.738688 3.616095 2.893081 2.249624 0.000000 16 H 4.260793 4.529934 2.537502 3.080132 1.812380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616061 1.506965 0.105209 2 6 0 -0.616061 1.195265 -0.442561 3 6 0 -1.520271 0.437342 0.273356 4 6 0 -0.616061 -1.506965 0.105209 5 6 0 0.616061 -1.195265 -0.442561 6 6 0 1.520271 -0.437342 0.273356 7 1 0 1.345003 2.019081 -0.494072 8 1 0 -0.712448 1.215433 -1.515404 9 1 0 0.712448 -1.215433 -1.515404 10 1 0 1.448150 -0.449033 1.345761 11 1 0 2.494648 -0.211210 -0.115867 12 1 0 0.703023 1.665771 1.163563 13 1 0 -2.494648 0.211210 -0.115867 14 1 0 -1.448150 0.449033 1.345761 15 1 0 -0.703023 -1.665771 1.163563 16 1 0 -1.345003 -2.019081 -0.494072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5475089 3.8223905 2.4439394 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.8934957115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.598910453 A.U. after 12 cycles Convg = 0.8109D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001481679 -0.004114510 -0.004105712 2 6 0.003906257 0.006869634 0.006592785 3 6 -0.001335781 -0.003843032 -0.001449455 4 6 0.000572511 -0.005662066 0.001895962 5 6 -0.002375320 0.009593022 -0.002871813 6 6 0.000582011 -0.004262511 -0.000382600 7 1 0.000001291 0.000421327 0.000815904 8 1 0.003081750 0.000730531 0.003312396 9 1 -0.002771842 0.002602001 -0.002559160 10 1 -0.002397011 0.000399016 -0.000197706 11 1 0.000891714 -0.001675723 -0.000104548 12 1 0.001238524 -0.000315081 0.000289253 13 1 -0.001175406 -0.001374905 -0.000584971 14 1 0.002420076 -0.000150991 0.000253766 15 1 -0.001262135 0.000061193 -0.000346638 16 1 0.000105041 0.000722094 -0.000557462 ------------------------------------------------------------------- Cartesian Forces: Max 0.009593022 RMS 0.002840717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004730658 RMS 0.001824560 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 --- 0.00399 0.01494 0.01734 0.02093 0.02969 Eigenvalues --- 0.04140 0.04220 0.05283 0.05601 0.06141 Eigenvalues --- 0.06344 0.06448 0.06759 0.06894 0.07257 Eigenvalues --- 0.07911 0.08040 0.08097 0.08220 0.08633 Eigenvalues --- 0.09504 0.10029 0.14760 0.14774 0.15469 Eigenvalues --- 0.15951 0.18870 0.33395 0.36028 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39192 0.40079 0.41367 Eigenvalues --- 0.43278 0.531651000.000001000.000001000.00000 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: D39 D18 D40 D15 D36 1 0.22675 0.22675 0.22485 0.22485 0.22189 D19 D37 D16 D33 D17 1 0.22189 0.21998 0.21998 0.21228 0.21228 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06552 0.00659 -0.00267 0.00399 2 R2 0.00417 0.00154 0.00000 0.01494 3 R3 0.00346 -0.00063 0.00711 0.01734 4 R4 -0.06492 -0.00305 0.00000 0.02093 5 R5 0.00000 -0.00036 0.00489 0.02969 6 R6 0.57692 -0.00956 0.00000 0.04140 7 R7 -0.00417 -0.00035 0.00000 0.04220 8 R8 -0.00346 0.00180 0.00065 0.05283 9 R9 -0.06552 0.00659 0.00000 0.05601 10 R10 -0.00346 -0.00063 0.00056 0.06141 11 R11 -0.00417 0.00154 -0.00027 0.06344 12 R12 0.06492 -0.00305 0.00000 0.06448 13 R13 0.00000 -0.00036 0.00079 0.06759 14 R14 0.00346 0.00180 0.00000 0.06894 15 R15 0.00417 -0.00035 -0.00266 0.07257 16 R16 -0.57692 -0.00956 0.00000 0.07911 17 A1 -0.03979 -0.02181 0.00000 0.08040 18 A2 -0.02079 0.01859 -0.00084 0.08097 19 A3 -0.01708 -0.00298 0.00132 0.08220 20 A4 -0.01082 -0.00394 0.00000 0.08633 21 A5 -0.00559 -0.00080 0.00000 0.09504 22 A6 0.01612 0.00088 0.00182 0.10029 23 A7 -0.10780 -0.01458 0.00000 0.14760 24 A8 0.04266 0.02225 -0.00036 0.14774 25 A9 0.01600 -0.01845 0.00000 0.15469 26 A10 -0.04329 -0.01281 -0.00346 0.15951 27 A11 -0.01087 0.02029 0.00059 0.18870 28 A12 0.01719 -0.00052 0.00488 0.33395 29 A13 -0.10685 0.00834 -0.00013 0.36028 30 A14 -0.01111 -0.02351 0.00002 0.36029 31 A15 -0.04420 0.02943 0.00000 0.36030 32 A16 0.02079 0.01859 0.00000 0.36030 33 A17 0.03979 -0.02181 0.00000 0.36059 34 A18 0.01708 -0.00298 -0.00029 0.36059 35 A19 0.01082 -0.00394 0.00000 0.36059 36 A20 0.00559 -0.00080 -0.00004 0.36065 37 A21 -0.01612 0.00088 0.00000 0.36367 38 A22 -0.01600 -0.01845 0.00000 0.39192 39 A23 -0.04266 0.02225 0.00391 0.40079 40 A24 -0.01719 -0.00052 0.00132 0.41367 41 A25 0.10685 0.00834 0.00000 0.43278 42 A26 0.04420 0.02943 -0.01199 0.53165 43 A27 0.01111 -0.02351 0.000001000.00000 44 A28 0.10780 -0.01458 0.000001000.00000 45 A29 0.01087 0.02029 0.000001000.00000 46 A30 0.04329 -0.01281 0.000001000.00000 47 D1 0.16887 -0.08391 0.000001000.00000 48 D2 0.16595 -0.07351 0.000001000.00000 49 D3 -0.01226 -0.09886 0.000001000.00000 50 D4 -0.01518 -0.08845 0.000001000.00000 51 D5 0.05610 -0.07102 0.000001000.00000 52 D6 0.16871 -0.05361 0.000001000.00000 53 D7 -0.01331 -0.06074 0.000001000.00000 54 D8 0.05417 -0.08179 0.000001000.00000 55 D9 0.16678 -0.06438 0.000001000.00000 56 D10 -0.01524 -0.07151 0.000001000.00000 57 D11 -0.00707 0.19570 0.000001000.00000 58 D12 -0.00431 0.21018 0.000001000.00000 59 D13 0.00545 0.20531 0.000001000.00000 60 D14 -0.01139 0.21038 0.000001000.00000 61 D15 -0.00863 0.22485 0.000001000.00000 62 D16 0.00113 0.21998 0.000001000.00000 63 D17 -0.00250 0.21228 0.000001000.00000 64 D18 0.00026 0.22675 0.000001000.00000 65 D19 0.01002 0.22189 0.000001000.00000 66 D20 -0.05970 -0.11632 0.000001000.00000 67 D21 -0.05678 -0.10591 0.000001000.00000 68 D22 0.01226 -0.09886 0.000001000.00000 69 D23 0.01518 -0.08845 0.000001000.00000 70 D24 -0.16887 -0.08391 0.000001000.00000 71 D25 -0.16595 -0.07351 0.000001000.00000 72 D26 0.01331 -0.06074 0.000001000.00000 73 D27 -0.16871 -0.05361 0.000001000.00000 74 D28 0.01524 -0.07151 0.000001000.00000 75 D29 -0.16678 -0.06438 0.000001000.00000 76 D30 0.05970 -0.11632 0.000001000.00000 77 D31 0.05678 -0.10591 0.000001000.00000 78 D32 0.00707 0.19570 0.000001000.00000 79 D33 0.00250 0.21228 0.000001000.00000 80 D34 0.01139 0.21038 0.000001000.00000 81 D35 -0.00545 0.20531 0.000001000.00000 82 D36 -0.01002 0.22189 0.000001000.00000 83 D37 -0.00113 0.21998 0.000001000.00000 84 D38 0.00431 0.21018 0.000001000.00000 85 D39 -0.00026 0.22675 0.000001000.00000 86 D40 0.00863 0.22485 0.000001000.00000 87 D41 -0.05610 -0.07102 0.000001000.00000 88 D42 -0.05417 -0.08179 0.000001000.00000 RFO step: Lambda0=5.325082845D-03 Lambda=-3.74456190D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.148 Iteration 1 RMS(Cart)= 0.03790594 RMS(Int)= 0.00056770 Iteration 2 RMS(Cart)= 0.00072314 RMS(Int)= 0.00017345 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017345 ClnCor: largest displacement from symmetrization is 4.11D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61530 -0.00172 0.00000 0.00255 0.00253 2.61782 R2 2.02893 0.00017 0.00000 0.00065 0.00065 2.02958 R3 2.02905 -0.00011 0.00000 -0.00023 -0.00023 2.02883 R4 2.60795 -0.00185 0.00000 -0.00052 -0.00048 2.60746 R5 2.03590 -0.00148 0.00000 -0.00010 -0.00010 2.03580 R6 4.06454 0.00425 0.00000 -0.01591 -0.01592 4.04861 R7 2.02830 -0.00012 0.00000 -0.00008 -0.00008 2.02823 R8 2.03125 -0.00001 0.00000 0.00056 0.00056 2.03181 R9 2.61530 -0.00172 0.00000 0.00255 0.00253 2.61782 R10 2.02905 -0.00011 0.00000 -0.00023 -0.00023 2.02883 R11 2.02893 0.00017 0.00000 0.00065 0.00065 2.02958 R12 2.60795 -0.00185 0.00000 -0.00052 -0.00048 2.60746 R13 2.03590 -0.00148 0.00000 -0.00010 -0.00010 2.03580 R14 2.03125 -0.00001 0.00000 0.00056 0.00056 2.03181 R15 2.02830 -0.00012 0.00000 -0.00008 -0.00008 2.02823 R16 4.06454 0.00425 0.00000 -0.01591 -0.01592 4.04861 A1 2.08398 -0.00060 0.00000 -0.00822 -0.00819 2.07579 A2 2.08926 -0.00006 0.00000 0.00500 0.00503 2.09429 A3 2.00936 0.00007 0.00000 -0.00231 -0.00235 2.00701 A4 2.09634 0.00325 0.00000 -0.00097 -0.00125 2.09509 A5 2.05961 -0.00211 0.00000 -0.00100 -0.00093 2.05868 A6 2.05810 -0.00155 0.00000 0.00012 0.00025 2.05835 A7 1.75225 0.00179 0.00000 0.00180 0.00130 1.75355 A8 2.12043 -0.00053 0.00000 0.00576 0.00582 2.12625 A9 2.05739 -0.00008 0.00000 -0.00644 -0.00640 2.05100 A10 1.73436 0.00110 0.00000 -0.00275 -0.00243 1.73193 A11 1.63045 -0.00196 0.00000 0.00488 0.00493 1.63538 A12 2.00975 0.00011 0.00000 -0.00127 -0.00131 2.00844 A13 1.77381 0.00133 0.00000 0.00872 0.00805 1.78186 A14 1.59339 -0.00171 0.00000 -0.00821 -0.00801 1.58539 A15 1.76134 0.00159 0.00000 0.01132 0.01164 1.77297 A16 2.08926 -0.00006 0.00000 0.00500 0.00503 2.09429 A17 2.08398 -0.00060 0.00000 -0.00822 -0.00819 2.07579 A18 2.00936 0.00007 0.00000 -0.00231 -0.00235 2.00701 A19 2.09634 0.00325 0.00000 -0.00097 -0.00125 2.09509 A20 2.05961 -0.00211 0.00000 -0.00100 -0.00093 2.05868 A21 2.05810 -0.00155 0.00000 0.00012 0.00025 2.05835 A22 2.05739 -0.00008 0.00000 -0.00644 -0.00640 2.05100 A23 2.12043 -0.00053 0.00000 0.00576 0.00582 2.12625 A24 2.00975 0.00011 0.00000 -0.00127 -0.00131 2.00844 A25 1.77381 0.00133 0.00000 0.00872 0.00805 1.78186 A26 1.76134 0.00159 0.00000 0.01132 0.01164 1.77297 A27 1.59339 -0.00171 0.00000 -0.00821 -0.00801 1.58539 A28 1.75225 0.00179 0.00000 0.00180 0.00130 1.75355 A29 1.63045 -0.00196 0.00000 0.00488 0.00493 1.63538 A30 1.73436 0.00110 0.00000 -0.00275 -0.00243 1.73193 D1 3.04396 -0.00121 0.00000 -0.02917 -0.02939 3.01457 D2 0.30113 0.00030 0.00000 -0.02411 -0.02419 0.27694 D3 -0.58688 -0.00255 0.00000 -0.04240 -0.04238 -0.62926 D4 2.95347 -0.00104 0.00000 -0.03734 -0.03718 2.91629 D5 -1.29675 0.00473 0.00000 -0.00846 -0.00816 -1.30491 D6 3.10408 0.00232 0.00000 -0.00857 -0.00836 3.09572 D7 0.44045 0.00345 0.00000 -0.00353 -0.00347 0.43699 D8 1.44642 0.00309 0.00000 -0.01376 -0.01363 1.43279 D9 -0.43594 0.00068 0.00000 -0.01388 -0.01382 -0.44976 D10 -3.09956 0.00181 0.00000 -0.00883 -0.00893 -3.10850 D11 0.17475 -0.00065 0.00000 0.05696 0.05699 0.23174 D12 2.28156 -0.00095 0.00000 0.06133 0.06132 2.34289 D13 -1.97864 -0.00108 0.00000 0.05845 0.05843 -1.92021 D14 2.35030 -0.00026 0.00000 0.06277 0.06281 2.41311 D15 -1.82607 -0.00056 0.00000 0.06715 0.06714 -1.75893 D16 0.19692 -0.00068 0.00000 0.06427 0.06425 0.26116 D17 -1.90497 -0.00040 0.00000 0.06210 0.06216 -1.84281 D18 0.20185 -0.00070 0.00000 0.06648 0.06649 0.26834 D19 2.22483 -0.00083 0.00000 0.06360 0.06360 2.28843 D20 1.12842 -0.00379 0.00000 -0.04541 -0.04552 1.08290 D21 -1.61441 -0.00228 0.00000 -0.04035 -0.04031 -1.65473 D22 -0.58688 -0.00255 0.00000 -0.04240 -0.04238 -0.62926 D23 2.95347 -0.00104 0.00000 -0.03734 -0.03718 2.91629 D24 3.04396 -0.00121 0.00000 -0.02917 -0.02939 3.01457 D25 0.30113 0.00030 0.00000 -0.02411 -0.02419 0.27694 D26 0.44045 0.00345 0.00000 -0.00353 -0.00347 0.43699 D27 3.10408 0.00232 0.00000 -0.00857 -0.00836 3.09572 D28 -3.09956 0.00181 0.00000 -0.00883 -0.00893 -3.10850 D29 -0.43594 0.00068 0.00000 -0.01388 -0.01382 -0.44976 D30 1.12842 -0.00379 0.00000 -0.04541 -0.04552 1.08290 D31 -1.61441 -0.00228 0.00000 -0.04035 -0.04031 -1.65473 D32 0.17475 -0.00065 0.00000 0.05696 0.05699 0.23174 D33 -1.90497 -0.00040 0.00000 0.06210 0.06216 -1.84281 D34 2.35030 -0.00026 0.00000 0.06277 0.06281 2.41311 D35 -1.97864 -0.00108 0.00000 0.05845 0.05843 -1.92021 D36 2.22483 -0.00083 0.00000 0.06360 0.06360 2.28843 D37 0.19692 -0.00068 0.00000 0.06427 0.06425 0.26116 D38 2.28156 -0.00095 0.00000 0.06133 0.06132 2.34289 D39 0.20185 -0.00070 0.00000 0.06648 0.06649 0.26834 D40 -1.82607 -0.00056 0.00000 0.06715 0.06714 -1.75893 D41 -1.29675 0.00473 0.00000 -0.00846 -0.00816 -1.30491 D42 1.44642 0.00309 0.00000 -0.01376 -0.01363 1.43279 Item Value Threshold Converged? Maximum Force 0.004731 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.117777 0.001800 NO RMS Displacement 0.037844 0.001200 NO Predicted change in Energy= 4.427266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086006 -0.728033 2.487721 2 6 0 -0.053733 -1.171372 1.677230 3 6 0 0.600217 -0.285956 0.845205 4 6 0 -0.874751 -0.030014 -0.687436 5 6 0 -2.000135 -0.587934 -0.103253 6 6 0 -2.521022 -0.042480 1.052184 7 1 0 -1.660073 -1.449089 3.039097 8 1 0 -0.025030 -2.217871 1.423083 9 1 0 -2.222118 -1.619828 -0.318875 10 1 0 -2.321288 0.996245 1.245010 11 1 0 -3.415046 -0.425637 1.505909 12 1 0 -1.038982 0.248839 2.930603 13 1 0 1.430402 -0.589278 0.236319 14 1 0 0.593693 0.752975 1.121980 15 1 0 -0.731993 1.033902 -0.669048 16 1 0 -0.414730 -0.535333 -1.516003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385292 0.000000 3 C 2.395128 1.379811 0.000000 4 C 3.257834 2.751074 2.142434 0.000000 5 C 2.751074 2.701666 2.784348 1.385292 0.000000 6 C 2.142434 2.784348 3.137556 2.395128 1.379811 7 H 1.074007 2.124179 3.357820 4.064179 3.275912 8 H 2.116304 1.077300 2.111201 3.156427 2.981181 9 H 3.156427 2.981181 3.331646 2.116304 1.077300 10 H 2.458330 3.166572 3.215443 2.622980 2.104893 11 H 2.545551 3.447303 4.071656 3.379405 2.148887 12 H 1.073609 2.135102 2.705895 3.632484 3.290637 13 H 3.379405 2.148887 1.073291 2.545551 3.447303 14 H 2.622980 2.104893 1.075186 2.458330 3.166572 15 H 3.632484 3.290637 2.410347 1.073609 2.135102 16 H 4.064179 3.275912 2.582171 1.074007 2.124179 6 7 8 9 10 6 C 0.000000 7 H 2.582171 0.000000 8 H 3.331646 2.424024 0.000000 9 H 2.111201 3.408962 2.866927 0.000000 10 H 1.075186 3.104128 3.954118 3.049493 0.000000 11 H 1.073291 2.545202 3.835515 2.485761 1.812766 12 H 2.410347 1.811211 3.063556 3.930755 2.245918 13 H 4.071656 4.259798 2.485761 3.835515 4.196012 14 H 3.215443 3.688344 3.049493 3.954118 2.927700 15 H 2.705895 4.558171 3.930755 3.063556 2.488151 16 H 3.357820 4.809861 3.408962 2.424024 3.688344 11 12 13 14 15 11 H 0.000000 12 H 2.851378 0.000000 13 H 5.011687 3.749596 0.000000 14 H 4.196012 2.488151 1.812766 0.000000 15 H 3.749596 3.697034 2.851378 2.245918 0.000000 16 H 4.259798 4.558171 2.545202 3.104128 1.811211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312207 0.965134 0.077090 2 6 0 -1.312207 -0.320724 -0.438275 3 6 0 -0.781872 -1.360051 0.298218 4 6 0 1.312207 -0.965134 0.077090 5 6 0 1.312207 0.320724 -0.438275 6 6 0 0.781872 1.360051 0.298218 7 1 0 -1.619475 1.777918 -0.554147 8 1 0 -1.365546 -0.436007 -1.508060 9 1 0 1.365546 0.436007 -1.508060 10 1 0 0.760551 1.250768 1.367623 11 1 0 0.804281 2.373265 -0.055124 12 1 0 -1.468800 1.122338 1.127519 13 1 0 -0.804281 -2.373265 -0.055124 14 1 0 -0.760551 -1.250768 1.367623 15 1 0 1.468800 -1.122338 1.127519 16 1 0 1.619475 -1.777918 -0.554147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5536083 3.8267948 2.4508733 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.0155616394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.598476721 A.U. after 13 cycles Convg = 0.3747D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000917450 -0.004202980 -0.003685979 2 6 0.002795956 0.006311428 0.006076772 3 6 -0.000696282 -0.003469351 -0.001010143 4 6 0.000018615 -0.005462493 0.001501341 5 6 -0.001401578 0.008682767 -0.002687710 6 6 0.000035958 -0.003631326 -0.000594787 7 1 -0.000109925 0.000724773 0.001132479 8 1 0.002832943 0.000793695 0.002967207 9 1 -0.002529704 0.002467131 -0.002230179 10 1 -0.002554233 0.000440021 0.000192940 11 1 0.000802587 -0.002027927 -0.000331384 12 1 0.001414629 -0.000084146 -0.000109446 13 1 -0.001158546 -0.001799806 -0.000533779 14 1 0.002597425 0.000024436 -0.000087961 15 1 -0.001410651 0.000126929 0.000119116 16 1 0.000280256 0.001106852 -0.000718486 ------------------------------------------------------------------- Cartesian Forces: Max 0.008682767 RMS 0.002607160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004414568 RMS 0.001710977 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 --- 0.00399 0.01477 0.01725 0.02096 0.02973 Eigenvalues --- 0.04157 0.04202 0.05287 0.05599 0.06175 Eigenvalues --- 0.06292 0.06461 0.06749 0.06879 0.07259 Eigenvalues --- 0.07900 0.08039 0.08099 0.08234 0.08642 Eigenvalues --- 0.09553 0.10069 0.14728 0.14742 0.15610 Eigenvalues --- 0.15932 0.18945 0.33361 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39150 0.40024 0.41413 Eigenvalues --- 0.43249 0.530951000.000001000.000001000.00000 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: D39 D18 D40 D15 D36 1 0.22574 0.22574 0.22436 0.22436 0.22015 D19 D37 D16 D33 D17 1 0.22015 0.21878 0.21878 0.21204 0.21204 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06570 0.00693 -0.00352 0.00399 2 R2 0.00417 0.00170 0.00000 0.01477 3 R3 0.00346 -0.00032 0.00645 0.01725 4 R4 -0.06470 -0.00250 0.00000 0.02096 5 R5 0.00000 -0.00051 0.00430 0.02973 6 R6 0.57716 -0.00964 0.00000 0.04157 7 R7 -0.00417 -0.00016 0.00000 0.04202 8 R8 -0.00346 0.00179 0.00059 0.05287 9 R9 -0.06570 0.00693 0.00000 0.05599 10 R10 -0.00346 -0.00032 0.00049 0.06175 11 R11 -0.00417 0.00170 -0.00017 0.06292 12 R12 0.06470 -0.00250 0.00000 0.06461 13 R13 0.00000 -0.00051 0.00084 0.06749 14 R14 0.00346 0.00179 0.00000 0.06879 15 R15 0.00417 -0.00016 -0.00232 0.07259 16 R16 -0.57716 -0.00964 0.00000 0.07900 17 A1 -0.04037 -0.02089 0.00000 0.08039 18 A2 -0.02190 0.01830 -0.00082 0.08099 19 A3 -0.01746 -0.00362 0.00125 0.08234 20 A4 -0.01401 -0.00426 0.00000 0.08642 21 A5 -0.00381 -0.00082 0.00000 0.09553 22 A6 0.01747 0.00059 0.00172 0.10069 23 A7 -0.10775 -0.01476 0.00000 0.14728 24 A8 0.04370 0.02120 -0.00018 0.14742 25 A9 0.01551 -0.01704 0.00000 0.15610 26 A10 -0.04354 -0.01048 -0.00314 0.15932 27 A11 -0.01067 0.01845 0.00064 0.18945 28 A12 0.01741 -0.00094 0.00467 0.33361 29 A13 -0.10638 0.00601 -0.00007 0.36029 30 A14 -0.01114 -0.02350 0.00001 0.36029 31 A15 -0.04477 0.03171 0.00000 0.36030 32 A16 0.02190 0.01830 0.00000 0.36030 33 A17 0.04037 -0.02089 0.00000 0.36059 34 A18 0.01746 -0.00362 -0.00024 0.36059 35 A19 0.01401 -0.00426 0.00000 0.36059 36 A20 0.00381 -0.00082 -0.00001 0.36065 37 A21 -0.01747 0.00059 0.00000 0.36367 38 A22 -0.01551 -0.01704 0.00000 0.39150 39 A23 -0.04370 0.02120 0.00371 0.40024 40 A24 -0.01741 -0.00094 0.00148 0.41413 41 A25 0.10638 0.00601 0.00000 0.43249 42 A26 0.04477 0.03171 -0.01119 0.53095 43 A27 0.01114 -0.02350 0.000001000.00000 44 A28 0.10775 -0.01476 0.000001000.00000 45 A29 0.01067 0.01845 0.000001000.00000 46 A30 0.04354 -0.01048 0.000001000.00000 47 D1 0.16855 -0.08963 0.000001000.00000 48 D2 0.16540 -0.07763 0.000001000.00000 49 D3 -0.01203 -0.10446 0.000001000.00000 50 D4 -0.01518 -0.09246 0.000001000.00000 51 D5 0.05488 -0.06352 0.000001000.00000 52 D6 0.16838 -0.04837 0.000001000.00000 53 D7 -0.01360 -0.05510 0.000001000.00000 54 D8 0.05321 -0.07584 0.000001000.00000 55 D9 0.16670 -0.06069 0.000001000.00000 56 D10 -0.01527 -0.06742 0.000001000.00000 57 D11 -0.00945 0.19641 0.000001000.00000 58 D12 -0.00520 0.21011 0.000001000.00000 59 D13 0.00498 0.20452 0.000001000.00000 60 D14 -0.01285 0.21066 0.000001000.00000 61 D15 -0.00859 0.22436 0.000001000.00000 62 D16 0.00159 0.21878 0.000001000.00000 63 D17 -0.00390 0.21204 0.000001000.00000 64 D18 0.00036 0.22574 0.000001000.00000 65 D19 0.01054 0.22015 0.000001000.00000 66 D20 -0.05998 -0.12334 0.000001000.00000 67 D21 -0.05683 -0.11133 0.000001000.00000 68 D22 0.01203 -0.10446 0.000001000.00000 69 D23 0.01518 -0.09246 0.000001000.00000 70 D24 -0.16855 -0.08963 0.000001000.00000 71 D25 -0.16540 -0.07763 0.000001000.00000 72 D26 0.01360 -0.05510 0.000001000.00000 73 D27 -0.16838 -0.04837 0.000001000.00000 74 D28 0.01527 -0.06742 0.000001000.00000 75 D29 -0.16670 -0.06069 0.000001000.00000 76 D30 0.05998 -0.12334 0.000001000.00000 77 D31 0.05683 -0.11133 0.000001000.00000 78 D32 0.00945 0.19641 0.000001000.00000 79 D33 0.00390 0.21204 0.000001000.00000 80 D34 0.01285 0.21066 0.000001000.00000 81 D35 -0.00498 0.20452 0.000001000.00000 82 D36 -0.01054 0.22015 0.000001000.00000 83 D37 -0.00159 0.21878 0.000001000.00000 84 D38 0.00520 0.21011 0.000001000.00000 85 D39 -0.00036 0.22574 0.000001000.00000 86 D40 0.00859 0.22436 0.000001000.00000 87 D41 -0.05488 -0.06352 0.000001000.00000 88 D42 -0.05321 -0.07584 0.000001000.00000 RFO step: Lambda0=6.035932299D-03 Lambda=-3.14737379D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.171 Iteration 1 RMS(Cart)= 0.03770846 RMS(Int)= 0.00056304 Iteration 2 RMS(Cart)= 0.00071269 RMS(Int)= 0.00017300 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017300 ClnCor: largest displacement from symmetrization is 5.94D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61782 -0.00158 0.00000 0.00270 0.00267 2.62049 R2 2.02958 0.00015 0.00000 0.00070 0.00070 2.03028 R3 2.02883 -0.00006 0.00000 -0.00012 -0.00012 2.02871 R4 2.60746 -0.00166 0.00000 -0.00029 -0.00024 2.60722 R5 2.03580 -0.00140 0.00000 -0.00014 -0.00014 2.03566 R6 4.04861 0.00413 0.00000 -0.01677 -0.01678 4.03183 R7 2.02823 -0.00008 0.00000 0.00000 0.00000 2.02822 R8 2.03181 -0.00001 0.00000 0.00055 0.00055 2.03236 R9 2.61782 -0.00158 0.00000 0.00270 0.00267 2.62049 R10 2.02883 -0.00006 0.00000 -0.00012 -0.00012 2.02871 R11 2.02958 0.00015 0.00000 0.00070 0.00070 2.03028 R12 2.60746 -0.00166 0.00000 -0.00029 -0.00024 2.60722 R13 2.03580 -0.00140 0.00000 -0.00014 -0.00014 2.03566 R14 2.03181 -0.00001 0.00000 0.00055 0.00055 2.03236 R15 2.02823 -0.00008 0.00000 0.00000 0.00000 2.02822 R16 4.04861 0.00413 0.00000 -0.01677 -0.01678 4.03183 A1 2.07579 -0.00049 0.00000 -0.00798 -0.00794 2.06785 A2 2.09429 -0.00009 0.00000 0.00479 0.00481 2.09911 A3 2.00701 0.00006 0.00000 -0.00266 -0.00269 2.00431 A4 2.09509 0.00310 0.00000 -0.00098 -0.00126 2.09382 A5 2.05868 -0.00196 0.00000 -0.00101 -0.00094 2.05774 A6 2.05835 -0.00150 0.00000 0.00001 0.00014 2.05849 A7 1.75355 0.00165 0.00000 0.00221 0.00174 1.75530 A8 2.12625 -0.00056 0.00000 0.00524 0.00529 2.13154 A9 2.05100 0.00000 0.00000 -0.00594 -0.00590 2.04510 A10 1.73193 0.00106 0.00000 -0.00195 -0.00164 1.73030 A11 1.63538 -0.00186 0.00000 0.00420 0.00423 1.63961 A12 2.00844 0.00010 0.00000 -0.00151 -0.00154 2.00690 A13 1.78186 0.00111 0.00000 0.00838 0.00770 1.78956 A14 1.58539 -0.00149 0.00000 -0.00820 -0.00797 1.57741 A15 1.77297 0.00143 0.00000 0.01205 0.01236 1.78533 A16 2.09429 -0.00009 0.00000 0.00479 0.00481 2.09911 A17 2.07579 -0.00049 0.00000 -0.00798 -0.00794 2.06785 A18 2.00701 0.00006 0.00000 -0.00266 -0.00269 2.00431 A19 2.09509 0.00310 0.00000 -0.00098 -0.00126 2.09382 A20 2.05868 -0.00196 0.00000 -0.00101 -0.00094 2.05774 A21 2.05835 -0.00150 0.00000 0.00001 0.00014 2.05849 A22 2.05100 0.00000 0.00000 -0.00594 -0.00590 2.04510 A23 2.12625 -0.00056 0.00000 0.00524 0.00529 2.13154 A24 2.00844 0.00010 0.00000 -0.00151 -0.00154 2.00690 A25 1.78186 0.00111 0.00000 0.00838 0.00770 1.78956 A26 1.77297 0.00143 0.00000 0.01205 0.01236 1.78533 A27 1.58539 -0.00149 0.00000 -0.00820 -0.00797 1.57741 A28 1.75355 0.00165 0.00000 0.00221 0.00174 1.75530 A29 1.63538 -0.00186 0.00000 0.00420 0.00423 1.63961 A30 1.73193 0.00106 0.00000 -0.00195 -0.00164 1.73030 D1 3.01457 -0.00101 0.00000 -0.03112 -0.03133 2.98324 D2 0.27694 0.00033 0.00000 -0.02575 -0.02582 0.25112 D3 -0.62926 -0.00215 0.00000 -0.04480 -0.04477 -0.67403 D4 2.91629 -0.00081 0.00000 -0.03943 -0.03926 2.87703 D5 -1.30491 0.00441 0.00000 -0.00525 -0.00495 -1.30986 D6 3.09572 0.00215 0.00000 -0.00647 -0.00626 3.08946 D7 0.43699 0.00318 0.00000 -0.00079 -0.00072 0.43627 D8 1.43279 0.00297 0.00000 -0.01085 -0.01070 1.42209 D9 -0.44976 0.00070 0.00000 -0.01207 -0.01201 -0.46177 D10 -3.10850 0.00174 0.00000 -0.00639 -0.00648 -3.11497 D11 0.23174 -0.00081 0.00000 0.05682 0.05685 0.28859 D12 2.34289 -0.00113 0.00000 0.06087 0.06086 2.40374 D13 -1.92021 -0.00126 0.00000 0.05760 0.05758 -1.86263 D14 2.41311 -0.00051 0.00000 0.06248 0.06252 2.47563 D15 -1.75893 -0.00083 0.00000 0.06652 0.06652 -1.69241 D16 0.26116 -0.00096 0.00000 0.06326 0.06324 0.32440 D17 -1.84281 -0.00065 0.00000 0.06153 0.06158 -1.78122 D18 0.26834 -0.00097 0.00000 0.06557 0.06559 0.33392 D19 2.28843 -0.00109 0.00000 0.06231 0.06231 2.35074 D20 1.08290 -0.00328 0.00000 -0.04801 -0.04809 1.03481 D21 -1.65473 -0.00194 0.00000 -0.04264 -0.04259 -1.69731 D22 -0.62926 -0.00215 0.00000 -0.04480 -0.04477 -0.67403 D23 2.91629 -0.00081 0.00000 -0.03943 -0.03926 2.87703 D24 3.01457 -0.00101 0.00000 -0.03112 -0.03133 2.98324 D25 0.27694 0.00033 0.00000 -0.02575 -0.02582 0.25112 D26 0.43699 0.00318 0.00000 -0.00079 -0.00072 0.43627 D27 3.09572 0.00215 0.00000 -0.00647 -0.00626 3.08946 D28 -3.10850 0.00174 0.00000 -0.00639 -0.00648 -3.11497 D29 -0.44976 0.00070 0.00000 -0.01207 -0.01201 -0.46177 D30 1.08290 -0.00328 0.00000 -0.04801 -0.04809 1.03481 D31 -1.65473 -0.00194 0.00000 -0.04264 -0.04259 -1.69731 D32 0.23174 -0.00081 0.00000 0.05682 0.05685 0.28859 D33 -1.84281 -0.00065 0.00000 0.06153 0.06158 -1.78122 D34 2.41311 -0.00051 0.00000 0.06248 0.06252 2.47563 D35 -1.92021 -0.00126 0.00000 0.05760 0.05758 -1.86263 D36 2.28843 -0.00109 0.00000 0.06231 0.06231 2.35074 D37 0.26116 -0.00096 0.00000 0.06326 0.06324 0.32440 D38 2.34289 -0.00113 0.00000 0.06087 0.06086 2.40374 D39 0.26834 -0.00097 0.00000 0.06557 0.06559 0.33392 D40 -1.75893 -0.00083 0.00000 0.06652 0.06652 -1.69241 D41 -1.30491 0.00441 0.00000 -0.00525 -0.00495 -1.30986 D42 1.43279 0.00297 0.00000 -0.01085 -0.01070 1.42209 Item Value Threshold Converged? Maximum Force 0.004415 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.116016 0.001800 NO RMS Displacement 0.037645 0.001200 NO Predicted change in Energy= 7.083461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094177 -0.753693 2.481416 2 6 0 -0.042438 -1.166096 1.677228 3 6 0 0.588447 -0.260361 0.849491 4 6 0 -0.871467 -0.056905 -0.693008 5 6 0 -2.010321 -0.581270 -0.100553 6 6 0 -2.504783 -0.020008 1.058763 7 1 0 -1.663269 -1.500558 3.003545 8 1 0 0.016185 -2.210599 1.420351 9 1 0 -2.261492 -1.607307 -0.311669 10 1 0 -2.267343 1.012300 1.244815 11 1 0 -3.409148 -0.367559 1.520588 12 1 0 -1.065530 0.207231 2.959229 13 1 0 1.435375 -0.530451 0.248063 14 1 0 0.543439 0.776605 1.131146 15 1 0 -0.712045 1.004536 -0.713716 16 1 0 -0.422030 -0.596726 -1.505960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386704 0.000000 3 C 2.395366 1.379682 0.000000 4 C 3.257618 2.745107 2.133552 0.000000 5 C 2.745107 2.715712 2.785527 1.386704 0.000000 6 C 2.133552 2.785527 3.109603 2.395366 1.379682 7 H 1.074379 2.120866 3.353843 4.046675 3.255911 8 H 2.116916 1.077223 2.111112 3.145251 3.012405 9 H 3.145251 3.012405 3.359273 2.116916 1.077223 10 H 2.454432 3.143659 3.151426 2.616644 2.101319 11 H 2.536017 3.463659 4.054951 3.381765 2.151857 12 H 1.073546 2.139222 2.721264 3.666914 3.297973 13 H 3.381765 2.151857 1.073290 2.536017 3.463659 14 H 2.616644 2.101319 1.075478 2.454432 3.143659 15 H 3.666914 3.297973 2.394756 1.073546 2.139222 16 H 4.046675 3.255911 2.585024 1.074379 2.120866 6 7 8 9 10 6 C 0.000000 7 H 2.585024 0.000000 8 H 3.359273 2.414793 0.000000 9 H 2.111112 3.370446 2.924324 0.000000 10 H 1.075478 3.126098 3.953782 3.047133 0.000000 11 H 1.073290 2.555570 3.890983 2.492239 1.812120 12 H 2.394756 1.809916 3.063356 3.927040 2.243146 13 H 4.054951 4.258566 2.492239 3.890983 4.133245 14 H 3.151426 3.682513 3.047133 3.953782 2.822936 15 H 2.721264 4.582395 3.927040 3.063356 2.500970 16 H 3.353843 4.763740 3.370446 2.414793 3.682513 11 12 13 14 15 11 H 0.000000 12 H 2.809380 0.000000 13 H 5.011512 3.761531 0.000000 14 H 4.133245 2.500970 1.812120 0.000000 15 H 3.761531 3.775072 2.809380 2.243146 0.000000 16 H 4.258566 4.582395 2.555570 3.126098 1.809916 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314888 0.961295 0.049206 2 6 0 -1.314888 -0.338882 -0.432964 3 6 0 -0.764391 -1.353926 0.322125 4 6 0 1.314888 -0.961295 0.049206 5 6 0 1.314888 0.338882 -0.432964 6 6 0 0.764391 1.353926 0.322125 7 1 0 -1.612215 1.753301 -0.613073 8 1 0 -1.380689 -0.481263 -1.498707 9 1 0 1.380689 0.481263 -1.498707 10 1 0 0.727761 1.209382 1.387215 11 1 0 0.787505 2.378791 0.004214 12 1 0 -1.494898 1.152420 1.090152 13 1 0 -0.787505 -2.378791 0.004214 14 1 0 -0.727761 -1.209382 1.387215 15 1 0 1.494898 -1.152420 1.090152 16 1 0 1.612215 -1.753301 -0.613073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606644 3.8307691 2.4588060 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.1477151557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.597777155 A.U. after 10 cycles Convg = 0.9547D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000332426 -0.004207491 -0.003206684 2 6 0.001697045 0.005678409 0.005448253 3 6 -0.000071267 -0.003104826 -0.000523719 4 6 -0.000538640 -0.005159368 0.001089540 5 6 -0.000456633 0.007660141 -0.002433407 6 6 -0.000495584 -0.002990710 -0.000854024 7 1 -0.000227467 0.000998097 0.001450113 8 1 0.002544586 0.000848657 0.002570140 9 1 -0.002252158 0.002295912 -0.001859389 10 1 -0.002668026 0.000472195 0.000578199 11 1 0.000677669 -0.002345742 -0.000564795 12 1 0.001576825 0.000175060 -0.000493934 13 1 -0.001100704 -0.002203281 -0.000463398 14 1 0.002730290 0.000197351 -0.000426865 15 1 -0.001539959 0.000221369 0.000583537 16 1 0.000456450 0.001464226 -0.000893567 ------------------------------------------------------------------- Cartesian Forces: Max 0.007660141 RMS 0.002384780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004057670 RMS 0.001596334 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 --- 0.00402 0.01459 0.01714 0.02099 0.02977 Eigenvalues --- 0.04168 0.04187 0.05289 0.05597 0.06180 Eigenvalues --- 0.06275 0.06474 0.06738 0.06860 0.07262 Eigenvalues --- 0.07885 0.08038 0.08101 0.08247 0.08658 Eigenvalues --- 0.09605 0.10112 0.14694 0.14706 0.15770 Eigenvalues --- 0.15908 0.19032 0.33320 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39098 0.39962 0.41468 Eigenvalues --- 0.43215 0.530131000.000001000.000001000.00000 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: D39 D18 D40 D15 D36 1 0.22499 0.22499 0.22404 0.22404 0.21867 D19 D37 D16 D33 D17 1 0.21867 0.21773 0.21773 0.21146 0.21146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06597 0.00732 -0.00439 0.00402 2 R2 0.00417 0.00181 0.00000 0.01459 3 R3 0.00346 -0.00004 0.00573 0.01714 4 R4 -0.06442 -0.00221 0.00000 0.02099 5 R5 0.00000 -0.00061 0.00367 0.02977 6 R6 0.57743 -0.00895 0.00000 0.04168 7 R7 -0.00417 0.00000 0.00000 0.04187 8 R8 -0.00346 0.00163 0.00051 0.05289 9 R9 -0.06597 0.00732 0.00000 0.05597 10 R10 -0.00346 -0.00004 -0.00046 0.06180 11 R11 -0.00417 0.00181 0.00002 0.06275 12 R12 0.06442 -0.00221 0.00000 0.06474 13 R13 0.00000 -0.00061 0.00081 0.06738 14 R14 0.00346 0.00163 0.00000 0.06860 15 R15 0.00417 0.00000 -0.00198 0.07262 16 R16 -0.57743 -0.00895 0.00000 0.07885 17 A1 -0.04096 -0.02024 0.00000 0.08038 18 A2 -0.02302 0.01849 -0.00077 0.08101 19 A3 -0.01786 -0.00422 0.00119 0.08247 20 A4 -0.01708 -0.00455 0.00000 0.08658 21 A5 -0.00203 -0.00063 0.00000 0.09605 22 A6 0.01872 0.00019 0.00160 0.10112 23 A7 -0.10765 -0.01503 0.00000 0.14694 24 A8 0.04485 0.02021 0.00000 0.14706 25 A9 0.01500 -0.01574 0.00000 0.15770 26 A10 -0.04394 -0.00776 -0.00280 0.15908 27 A11 -0.01036 0.01606 0.00064 0.19032 28 A12 0.01765 -0.00124 0.00443 0.33320 29 A13 -0.10582 0.00369 -0.00002 0.36029 30 A14 -0.01118 -0.02320 -0.00002 0.36029 31 A15 -0.04535 0.03326 0.00000 0.36030 32 A16 0.02302 0.01849 0.00000 0.36030 33 A17 0.04096 -0.02024 0.00000 0.36059 34 A18 0.01786 -0.00422 -0.00019 0.36059 35 A19 0.01708 -0.00455 0.00000 0.36059 36 A20 0.00203 -0.00063 0.00001 0.36065 37 A21 -0.01872 0.00019 0.00000 0.36367 38 A22 -0.01500 -0.01574 0.00000 0.39098 39 A23 -0.04485 0.02021 0.00345 0.39962 40 A24 -0.01765 -0.00124 0.00161 0.41468 41 A25 0.10582 0.00369 0.00000 0.43215 42 A26 0.04535 0.03326 -0.01032 0.53013 43 A27 0.01118 -0.02320 0.000001000.00000 44 A28 0.10765 -0.01503 0.000001000.00000 45 A29 0.01036 0.01606 0.000001000.00000 46 A30 0.04394 -0.00776 0.000001000.00000 47 D1 0.16825 -0.09544 0.000001000.00000 48 D2 0.16482 -0.08223 0.000001000.00000 49 D3 -0.01176 -0.10963 0.000001000.00000 50 D4 -0.01519 -0.09641 0.000001000.00000 51 D5 0.05351 -0.05568 0.000001000.00000 52 D6 0.16793 -0.04326 0.000001000.00000 53 D7 -0.01397 -0.04982 0.000001000.00000 54 D8 0.05216 -0.06909 0.000001000.00000 55 D9 0.16658 -0.05666 0.000001000.00000 56 D10 -0.01532 -0.06322 0.000001000.00000 57 D11 -0.01183 0.19651 0.000001000.00000 58 D12 -0.00603 0.21004 0.000001000.00000 59 D13 0.00456 0.20373 0.000001000.00000 60 D14 -0.01438 0.21052 0.000001000.00000 61 D15 -0.00859 0.22404 0.000001000.00000 62 D16 0.00201 0.21773 0.000001000.00000 63 D17 -0.00534 0.21146 0.000001000.00000 64 D18 0.00046 0.22499 0.000001000.00000 65 D19 0.01105 0.21867 0.000001000.00000 66 D20 -0.06021 -0.12947 0.000001000.00000 67 D21 -0.05678 -0.11626 0.000001000.00000 68 D22 0.01176 -0.10963 0.000001000.00000 69 D23 0.01519 -0.09641 0.000001000.00000 70 D24 -0.16825 -0.09544 0.000001000.00000 71 D25 -0.16482 -0.08223 0.000001000.00000 72 D26 0.01397 -0.04982 0.000001000.00000 73 D27 -0.16793 -0.04326 0.000001000.00000 74 D28 0.01532 -0.06322 0.000001000.00000 75 D29 -0.16658 -0.05666 0.000001000.00000 76 D30 0.06021 -0.12947 0.000001000.00000 77 D31 0.05678 -0.11626 0.000001000.00000 78 D32 0.01183 0.19651 0.000001000.00000 79 D33 0.00534 0.21146 0.000001000.00000 80 D34 0.01438 0.21052 0.000001000.00000 81 D35 -0.00456 0.20373 0.000001000.00000 82 D36 -0.01105 0.21867 0.000001000.00000 83 D37 -0.00201 0.21773 0.000001000.00000 84 D38 0.00603 0.21004 0.000001000.00000 85 D39 -0.00046 0.22499 0.000001000.00000 86 D40 0.00859 0.22404 0.000001000.00000 87 D41 -0.05351 -0.05568 0.000001000.00000 88 D42 -0.05216 -0.06909 0.000001000.00000 RFO step: Lambda0=6.840156543D-03 Lambda=-2.54819294D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.189 Iteration 1 RMS(Cart)= 0.03755055 RMS(Int)= 0.00055969 Iteration 2 RMS(Cart)= 0.00070474 RMS(Int)= 0.00017240 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017240 ClnCor: largest displacement from symmetrization is 4.83D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62049 -0.00142 0.00000 0.00283 0.00279 2.62328 R2 2.03028 0.00013 0.00000 0.00073 0.00073 2.03101 R3 2.02871 -0.00002 0.00000 -0.00001 -0.00001 2.02869 R4 2.60722 -0.00150 0.00000 -0.00019 -0.00013 2.60709 R5 2.03566 -0.00130 0.00000 -0.00017 -0.00017 2.03548 R6 4.03183 0.00398 0.00000 -0.01641 -0.01643 4.01540 R7 2.02822 -0.00005 0.00000 0.00006 0.00006 2.02828 R8 2.03236 -0.00004 0.00000 0.00049 0.00049 2.03285 R9 2.62049 -0.00142 0.00000 0.00283 0.00279 2.62328 R10 2.02871 -0.00002 0.00000 -0.00001 -0.00001 2.02869 R11 2.03028 0.00013 0.00000 0.00073 0.00073 2.03101 R12 2.60722 -0.00150 0.00000 -0.00019 -0.00013 2.60709 R13 2.03566 -0.00130 0.00000 -0.00017 -0.00017 2.03548 R14 2.03236 -0.00004 0.00000 0.00049 0.00049 2.03285 R15 2.02822 -0.00005 0.00000 0.00006 0.00006 2.02828 R16 4.03183 0.00398 0.00000 -0.01641 -0.01643 4.01540 A1 2.06785 -0.00039 0.00000 -0.00772 -0.00767 2.06019 A2 2.09911 -0.00011 0.00000 0.00480 0.00483 2.10393 A3 2.00431 0.00005 0.00000 -0.00289 -0.00293 2.00139 A4 2.09382 0.00293 0.00000 -0.00099 -0.00128 2.09254 A5 2.05774 -0.00178 0.00000 -0.00088 -0.00082 2.05693 A6 2.05849 -0.00144 0.00000 -0.00013 0.00001 2.05850 A7 1.75530 0.00148 0.00000 0.00213 0.00169 1.75699 A8 2.13154 -0.00058 0.00000 0.00481 0.00485 2.13639 A9 2.04510 0.00008 0.00000 -0.00542 -0.00537 2.03973 A10 1.73030 0.00102 0.00000 -0.00111 -0.00080 1.72950 A11 1.63961 -0.00175 0.00000 0.00342 0.00343 1.64304 A12 2.00690 0.00009 0.00000 -0.00162 -0.00166 2.00524 A13 1.78956 0.00090 0.00000 0.00760 0.00691 1.79647 A14 1.57741 -0.00127 0.00000 -0.00802 -0.00777 1.56964 A15 1.78533 0.00123 0.00000 0.01235 0.01264 1.79797 A16 2.09911 -0.00011 0.00000 0.00480 0.00483 2.10393 A17 2.06785 -0.00039 0.00000 -0.00772 -0.00767 2.06019 A18 2.00431 0.00005 0.00000 -0.00289 -0.00293 2.00139 A19 2.09382 0.00293 0.00000 -0.00099 -0.00128 2.09254 A20 2.05774 -0.00178 0.00000 -0.00088 -0.00082 2.05693 A21 2.05849 -0.00144 0.00000 -0.00013 0.00001 2.05850 A22 2.04510 0.00008 0.00000 -0.00542 -0.00537 2.03973 A23 2.13154 -0.00058 0.00000 0.00481 0.00485 2.13639 A24 2.00690 0.00009 0.00000 -0.00162 -0.00166 2.00524 A25 1.78956 0.00090 0.00000 0.00760 0.00691 1.79647 A26 1.78533 0.00123 0.00000 0.01235 0.01264 1.79797 A27 1.57741 -0.00127 0.00000 -0.00802 -0.00777 1.56964 A28 1.75530 0.00148 0.00000 0.00213 0.00169 1.75699 A29 1.63961 -0.00175 0.00000 0.00342 0.00343 1.64304 A30 1.73030 0.00102 0.00000 -0.00111 -0.00080 1.72950 D1 2.98324 -0.00079 0.00000 -0.03287 -0.03307 2.95017 D2 0.25112 0.00037 0.00000 -0.02750 -0.02756 0.22355 D3 -0.67403 -0.00173 0.00000 -0.04618 -0.04613 -0.72017 D4 2.87703 -0.00057 0.00000 -0.04081 -0.04063 2.83640 D5 -1.30986 0.00406 0.00000 -0.00291 -0.00260 -1.31246 D6 3.08946 0.00195 0.00000 -0.00499 -0.00478 3.08469 D7 0.43627 0.00288 0.00000 0.00072 0.00079 0.43706 D8 1.42209 0.00282 0.00000 -0.00846 -0.00830 1.41379 D9 -0.46177 0.00071 0.00000 -0.01053 -0.01048 -0.47225 D10 -3.11497 0.00164 0.00000 -0.00483 -0.00491 -3.11988 D11 0.28859 -0.00098 0.00000 0.05668 0.05670 0.34530 D12 2.40374 -0.00131 0.00000 0.06061 0.06060 2.46434 D13 -1.86263 -0.00143 0.00000 0.05705 0.05703 -1.80560 D14 2.47563 -0.00077 0.00000 0.06214 0.06218 2.53781 D15 -1.69241 -0.00109 0.00000 0.06607 0.06607 -1.62633 D16 0.32440 -0.00121 0.00000 0.06251 0.06250 0.38691 D17 -1.78122 -0.00089 0.00000 0.06103 0.06108 -1.72014 D18 0.33392 -0.00122 0.00000 0.06497 0.06498 0.39891 D19 2.35074 -0.00133 0.00000 0.06141 0.06141 2.41215 D20 1.03481 -0.00273 0.00000 -0.04960 -0.04966 0.98514 D21 -1.69731 -0.00157 0.00000 -0.04423 -0.04416 -1.74147 D22 -0.67403 -0.00173 0.00000 -0.04618 -0.04613 -0.72017 D23 2.87703 -0.00057 0.00000 -0.04081 -0.04063 2.83640 D24 2.98324 -0.00079 0.00000 -0.03287 -0.03307 2.95017 D25 0.25112 0.00037 0.00000 -0.02750 -0.02756 0.22355 D26 0.43627 0.00288 0.00000 0.00072 0.00079 0.43706 D27 3.08946 0.00195 0.00000 -0.00499 -0.00478 3.08469 D28 -3.11497 0.00164 0.00000 -0.00483 -0.00491 -3.11988 D29 -0.46177 0.00071 0.00000 -0.01053 -0.01048 -0.47225 D30 1.03481 -0.00273 0.00000 -0.04960 -0.04966 0.98514 D31 -1.69731 -0.00157 0.00000 -0.04423 -0.04416 -1.74147 D32 0.28859 -0.00098 0.00000 0.05668 0.05670 0.34530 D33 -1.78122 -0.00089 0.00000 0.06103 0.06108 -1.72014 D34 2.47563 -0.00077 0.00000 0.06214 0.06218 2.53781 D35 -1.86263 -0.00143 0.00000 0.05705 0.05703 -1.80560 D36 2.35074 -0.00133 0.00000 0.06141 0.06141 2.41215 D37 0.32440 -0.00121 0.00000 0.06251 0.06250 0.38691 D38 2.40374 -0.00131 0.00000 0.06061 0.06060 2.46434 D39 0.33392 -0.00122 0.00000 0.06497 0.06498 0.39891 D40 -1.69241 -0.00109 0.00000 0.06607 0.06607 -1.62633 D41 -1.30986 0.00406 0.00000 -0.00291 -0.00260 -1.31246 D42 1.42209 0.00282 0.00000 -0.00846 -0.00830 1.41379 Item Value Threshold Converged? Maximum Force 0.004058 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.114399 0.001800 NO RMS Displacement 0.037490 0.001200 NO Predicted change in Energy= 1.025523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102185 -0.778739 2.474392 2 6 0 -0.030943 -1.159925 1.678033 3 6 0 0.576073 -0.235330 0.853423 4 6 0 -0.868264 -0.083529 -0.697662 5 6 0 -2.020513 -0.573435 -0.098192 6 6 0 -2.488061 0.001707 1.065396 7 1 0 -1.665767 -1.550410 2.966348 8 1 0 0.058767 -2.201894 1.420221 9 1 0 -2.301856 -1.592166 -0.306150 10 1 0 -2.213610 1.026087 1.245758 11 1 0 -3.401325 -0.310685 1.534838 12 1 0 -1.092987 0.164920 2.986164 13 1 0 1.438227 -0.472536 0.259758 14 1 0 0.493039 0.798671 1.138306 15 1 0 -0.691393 0.973665 -0.757191 16 1 0 -0.429797 -0.657263 -1.493714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388182 0.000000 3 C 2.395701 1.379611 0.000000 4 C 3.255759 2.739282 2.124857 0.000000 5 C 2.739282 2.730813 2.786063 1.388182 0.000000 6 C 2.124857 2.786063 3.080590 2.395701 1.379611 7 H 1.074766 2.117754 3.349587 4.026503 3.236006 8 H 2.117653 1.077132 2.110981 3.135648 3.046451 9 H 3.135648 3.046451 3.386457 2.117653 1.077132 10 H 2.449939 3.119222 3.086653 2.611146 2.098085 11 H 2.527425 3.478676 4.036049 3.384089 2.154639 12 H 1.073539 2.143445 2.737616 3.699027 3.304349 13 H 3.384089 2.154639 1.073320 2.527425 3.478676 14 H 2.611146 2.098085 1.075737 2.449939 3.119222 15 H 3.699027 3.304349 2.379541 1.073539 2.143445 16 H 4.026503 3.236006 2.588214 1.074766 2.117754 6 7 8 9 10 6 C 0.000000 7 H 2.588214 0.000000 8 H 3.386457 2.406025 0.000000 9 H 2.110981 3.334006 2.987417 0.000000 10 H 1.075737 3.146252 3.951455 3.044907 0.000000 11 H 1.073320 2.568716 3.944875 2.498052 1.811407 12 H 2.379541 1.808542 3.062764 3.922759 2.241967 13 H 4.036049 4.257020 2.498052 3.944875 4.068658 14 H 3.086653 3.677004 3.044907 3.951455 2.718310 15 H 2.737616 4.602728 3.922759 3.062764 2.516286 16 H 3.349587 4.713543 3.334006 2.406025 3.677004 11 12 13 14 15 11 H 0.000000 12 H 2.767845 0.000000 13 H 5.007323 3.774478 0.000000 14 H 4.068658 2.516286 1.811407 0.000000 15 H 3.774478 3.850721 2.767845 2.241967 0.000000 16 H 4.257020 4.602728 2.568716 3.146252 1.808542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640604 1.496535 0.021595 2 6 0 -0.640604 1.205803 -0.426772 3 6 0 -1.479421 0.428745 0.345169 4 6 0 -0.640604 -1.496535 0.021595 5 6 0 0.640604 -1.205803 -0.426772 6 6 0 1.479421 -0.428745 0.345169 7 1 0 1.328176 1.946874 -0.670908 8 1 0 -0.823799 1.246002 -1.487449 9 1 0 0.823799 -1.246002 -1.487449 10 1 0 1.293480 -0.417389 1.404653 11 1 0 2.493842 -0.221525 0.062282 12 1 0 0.815142 1.744293 1.051468 13 1 0 -2.493842 0.221525 0.062282 14 1 0 -1.293480 0.417389 1.404653 15 1 0 -0.815142 -1.744293 1.051468 16 1 0 -1.328176 -1.946874 -0.670908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685974 3.8338966 2.4675836 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.2860885028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.596758926 A.U. after 13 cycles Convg = 0.3834D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000221543 -0.004159396 -0.002724929 2 6 0.000642744 0.004994092 0.004796973 3 6 0.000518615 -0.002732202 -0.000047646 4 6 -0.001056017 -0.004813969 0.000696725 5 6 0.000434524 0.006590121 -0.002178652 6 6 -0.000991556 -0.002353489 -0.001101847 7 1 -0.000349706 0.001237070 0.001782215 8 1 0.002225176 0.000890880 0.002151399 9 1 -0.001947162 0.002098695 -0.001475680 10 1 -0.002767451 0.000507315 0.000953983 11 1 0.000532928 -0.002636755 -0.000795920 12 1 0.001739283 0.000455761 -0.000867625 13 1 -0.001018567 -0.002585481 -0.000384435 14 1 0.002849163 0.000371359 -0.000755381 15 1 -0.001665326 0.000339531 0.001047381 16 1 0.000631809 0.001796469 -0.001096560 ------------------------------------------------------------------- Cartesian Forces: Max 0.006590121 RMS 0.002205678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003806426 RMS 0.001495301 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 --- 0.00409 0.01440 0.01703 0.02102 0.02982 Eigenvalues --- 0.04155 0.04195 0.05288 0.05596 0.06141 Eigenvalues --- 0.06309 0.06487 0.06729 0.06839 0.07265 Eigenvalues --- 0.07867 0.08036 0.08104 0.08256 0.08680 Eigenvalues --- 0.09654 0.10153 0.14660 0.14670 0.15880 Eigenvalues --- 0.15940 0.19127 0.33274 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.39038 0.39892 0.41529 Eigenvalues --- 0.43177 0.529241000.000001000.000001000.00000 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: D18 D39 D15 D40 D19 1 0.22430 0.22430 0.22383 0.22383 0.21734 D36 D16 D37 D17 D33 1 0.21734 0.21688 0.21688 0.21045 0.21045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06635 0.00768 -0.00532 0.00409 2 R2 0.00418 0.00192 0.00000 0.01440 3 R3 0.00346 0.00016 0.00503 0.01703 4 R4 -0.06408 -0.00182 0.00000 0.02102 5 R5 0.00000 -0.00067 0.00306 0.02982 6 R6 0.57771 -0.00817 0.00000 0.04155 7 R7 -0.00417 0.00011 0.00000 0.04195 8 R8 -0.00346 0.00137 0.00042 0.05288 9 R9 -0.06635 0.00768 0.00000 0.05596 10 R10 -0.00346 0.00016 -0.00043 0.06141 11 R11 -0.00418 0.00192 0.00010 0.06309 12 R12 0.06408 -0.00182 0.00000 0.06487 13 R13 0.00000 -0.00067 0.00075 0.06729 14 R14 0.00346 0.00137 0.00000 0.06839 15 R15 0.00417 0.00011 -0.00167 0.07265 16 R16 -0.57771 -0.00817 0.00000 0.07867 17 A1 -0.04148 -0.01989 0.00000 0.08036 18 A2 -0.02412 0.01905 -0.00071 0.08104 19 A3 -0.01826 -0.00475 0.00112 0.08256 20 A4 -0.02000 -0.00455 0.00000 0.08680 21 A5 -0.00027 -0.00063 0.00000 0.09654 22 A6 0.01987 -0.00014 0.00148 0.10153 23 A7 -0.10751 -0.01547 0.00000 0.14660 24 A8 0.04606 0.01933 0.00015 0.14670 25 A9 0.01443 -0.01444 -0.00246 0.15880 26 A10 -0.04448 -0.00479 0.00000 0.15940 27 A11 -0.00995 0.01349 0.00058 0.19127 28 A12 0.01788 -0.00162 0.00418 0.33274 29 A13 -0.10519 0.00137 0.00002 0.36029 30 A14 -0.01122 -0.02262 -0.00006 0.36029 31 A15 -0.04594 0.03433 0.00000 0.36030 32 A16 0.02412 0.01905 0.00000 0.36030 33 A17 0.04148 -0.01989 0.00000 0.36059 34 A18 0.01826 -0.00475 -0.00015 0.36059 35 A19 0.02000 -0.00455 0.00000 0.36059 36 A20 0.00027 -0.00063 0.00002 0.36065 37 A21 -0.01987 -0.00014 0.00000 0.36367 38 A22 -0.01443 -0.01444 0.00000 0.39038 39 A23 -0.04606 0.01933 0.00318 0.39892 40 A24 -0.01788 -0.00162 0.00167 0.41529 41 A25 0.10519 0.00137 0.00000 0.43177 42 A26 0.04594 0.03433 -0.00945 0.52924 43 A27 0.01122 -0.02262 0.000001000.00000 44 A28 0.10751 -0.01547 0.000001000.00000 45 A29 0.00995 0.01349 0.000001000.00000 46 A30 0.04448 -0.00479 0.000001000.00000 47 D1 0.16799 -0.10119 0.000001000.00000 48 D2 0.16422 -0.08723 0.000001000.00000 49 D3 -0.01146 -0.11448 0.000001000.00000 50 D4 -0.01523 -0.10052 0.000001000.00000 51 D5 0.05198 -0.04761 0.000001000.00000 52 D6 0.16738 -0.03817 0.000001000.00000 53 D7 -0.01445 -0.04459 0.000001000.00000 54 D8 0.05104 -0.06169 0.000001000.00000 55 D9 0.16644 -0.05225 0.000001000.00000 56 D10 -0.01539 -0.05867 0.000001000.00000 57 D11 -0.01419 0.19608 0.000001000.00000 58 D12 -0.00683 0.20993 0.000001000.00000 59 D13 0.00418 0.20298 0.000001000.00000 60 D14 -0.01597 0.20998 0.000001000.00000 61 D15 -0.00861 0.22383 0.000001000.00000 62 D16 0.00239 0.21688 0.000001000.00000 63 D17 -0.00683 0.21045 0.000001000.00000 64 D18 0.00053 0.22430 0.000001000.00000 65 D19 0.01154 0.21734 0.000001000.00000 66 D20 -0.06042 -0.13487 0.000001000.00000 67 D21 -0.05665 -0.12092 0.000001000.00000 68 D22 0.01146 -0.11448 0.000001000.00000 69 D23 0.01523 -0.10052 0.000001000.00000 70 D24 -0.16799 -0.10119 0.000001000.00000 71 D25 -0.16422 -0.08723 0.000001000.00000 72 D26 0.01445 -0.04459 0.000001000.00000 73 D27 -0.16738 -0.03817 0.000001000.00000 74 D28 0.01539 -0.05867 0.000001000.00000 75 D29 -0.16644 -0.05225 0.000001000.00000 76 D30 0.06042 -0.13487 0.000001000.00000 77 D31 0.05665 -0.12092 0.000001000.00000 78 D32 0.01419 0.19608 0.000001000.00000 79 D33 0.00683 0.21045 0.000001000.00000 80 D34 0.01597 0.20998 0.000001000.00000 81 D35 -0.00418 0.20298 0.000001000.00000 82 D36 -0.01154 0.21734 0.000001000.00000 83 D37 -0.00239 0.21688 0.000001000.00000 84 D38 0.00683 0.20993 0.000001000.00000 85 D39 -0.00053 0.22430 0.000001000.00000 86 D40 0.00861 0.22383 0.000001000.00000 87 D41 -0.05198 -0.04761 0.000001000.00000 88 D42 -0.05104 -0.06169 0.000001000.00000 RFO step: Lambda0=7.747707912D-03 Lambda=-2.00760944D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.202 Iteration 1 RMS(Cart)= 0.03742578 RMS(Int)= 0.00055757 Iteration 2 RMS(Cart)= 0.00069911 RMS(Int)= 0.00017206 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017206 ClnCor: largest displacement from symmetrization is 6.01D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62328 -0.00127 0.00000 0.00292 0.00289 2.62617 R2 2.03101 0.00011 0.00000 0.00075 0.00075 2.03176 R3 2.02869 0.00000 0.00000 0.00006 0.00006 2.02876 R4 2.60709 -0.00134 0.00000 -0.00008 -0.00001 2.60707 R5 2.03548 -0.00119 0.00000 -0.00019 -0.00019 2.03530 R6 4.01540 0.00381 0.00000 -0.01540 -0.01542 3.99998 R7 2.02828 -0.00003 0.00000 0.00009 0.00009 2.02837 R8 2.03285 -0.00006 0.00000 0.00039 0.00039 2.03324 R9 2.62328 -0.00127 0.00000 0.00292 0.00289 2.62617 R10 2.02869 0.00000 0.00000 0.00006 0.00006 2.02876 R11 2.03101 0.00011 0.00000 0.00075 0.00075 2.03176 R12 2.60709 -0.00134 0.00000 -0.00008 -0.00001 2.60707 R13 2.03548 -0.00119 0.00000 -0.00019 -0.00019 2.03530 R14 2.03285 -0.00006 0.00000 0.00039 0.00039 2.03324 R15 2.02828 -0.00003 0.00000 0.00009 0.00009 2.02837 R16 4.01540 0.00381 0.00000 -0.01540 -0.01542 3.99998 A1 2.06019 -0.00029 0.00000 -0.00751 -0.00743 2.05275 A2 2.10393 -0.00013 0.00000 0.00500 0.00502 2.10896 A3 2.00139 0.00005 0.00000 -0.00301 -0.00305 1.99834 A4 2.09254 0.00275 0.00000 -0.00090 -0.00120 2.09134 A5 2.05693 -0.00162 0.00000 -0.00079 -0.00073 2.05620 A6 2.05850 -0.00137 0.00000 -0.00024 -0.00009 2.05841 A7 1.75699 0.00130 0.00000 0.00168 0.00126 1.75824 A8 2.13639 -0.00059 0.00000 0.00448 0.00452 2.14091 A9 2.03973 0.00014 0.00000 -0.00486 -0.00482 2.03491 A10 1.72950 0.00098 0.00000 -0.00023 0.00007 1.72957 A11 1.64304 -0.00162 0.00000 0.00265 0.00264 1.64568 A12 2.00524 0.00008 0.00000 -0.00171 -0.00174 2.00350 A13 1.79647 0.00071 0.00000 0.00654 0.00585 1.80232 A14 1.56964 -0.00106 0.00000 -0.00771 -0.00745 1.56219 A15 1.79797 0.00103 0.00000 0.01238 0.01265 1.81062 A16 2.10393 -0.00013 0.00000 0.00500 0.00502 2.10896 A17 2.06019 -0.00029 0.00000 -0.00751 -0.00743 2.05275 A18 2.00139 0.00005 0.00000 -0.00301 -0.00305 1.99834 A19 2.09254 0.00275 0.00000 -0.00090 -0.00120 2.09134 A20 2.05693 -0.00162 0.00000 -0.00079 -0.00073 2.05620 A21 2.05850 -0.00137 0.00000 -0.00024 -0.00009 2.05841 A22 2.03973 0.00014 0.00000 -0.00486 -0.00482 2.03491 A23 2.13639 -0.00059 0.00000 0.00448 0.00452 2.14091 A24 2.00524 0.00008 0.00000 -0.00171 -0.00174 2.00350 A25 1.79647 0.00071 0.00000 0.00654 0.00585 1.80232 A26 1.79797 0.00103 0.00000 0.01238 0.01265 1.81062 A27 1.56964 -0.00106 0.00000 -0.00771 -0.00745 1.56219 A28 1.75699 0.00130 0.00000 0.00168 0.00126 1.75824 A29 1.64304 -0.00162 0.00000 0.00265 0.00264 1.64568 A30 1.72950 0.00098 0.00000 -0.00023 0.00007 1.72957 D1 2.95017 -0.00056 0.00000 -0.03446 -0.03464 2.91553 D2 0.22355 0.00042 0.00000 -0.02931 -0.02937 0.19418 D3 -0.72017 -0.00130 0.00000 -0.04689 -0.04684 -0.76701 D4 2.83640 -0.00033 0.00000 -0.04175 -0.04157 2.79483 D5 -1.31246 0.00369 0.00000 -0.00113 -0.00081 -1.31327 D6 3.08469 0.00175 0.00000 -0.00388 -0.00367 3.08102 D7 0.43706 0.00256 0.00000 0.00147 0.00155 0.43861 D8 1.41379 0.00265 0.00000 -0.00641 -0.00624 1.40755 D9 -0.47225 0.00072 0.00000 -0.00915 -0.00909 -0.48134 D10 -3.11988 0.00153 0.00000 -0.00380 -0.00387 -3.12375 D11 0.34530 -0.00117 0.00000 0.05649 0.05650 0.40180 D12 2.46434 -0.00149 0.00000 0.06051 0.06050 2.52484 D13 -1.80560 -0.00159 0.00000 0.05677 0.05675 -1.74885 D14 2.53781 -0.00103 0.00000 0.06176 0.06179 2.59960 D15 -1.62633 -0.00135 0.00000 0.06578 0.06578 -1.56055 D16 0.38691 -0.00145 0.00000 0.06204 0.06204 0.44895 D17 -1.72014 -0.00114 0.00000 0.06054 0.06058 -1.65956 D18 0.39891 -0.00146 0.00000 0.06456 0.06458 0.46348 D19 2.41215 -0.00156 0.00000 0.06082 0.06083 2.47298 D20 0.98514 -0.00217 0.00000 -0.05050 -0.05055 0.93459 D21 -1.74147 -0.00119 0.00000 -0.04536 -0.04528 -1.78676 D22 -0.72017 -0.00130 0.00000 -0.04689 -0.04684 -0.76701 D23 2.83640 -0.00033 0.00000 -0.04175 -0.04157 2.79483 D24 2.95017 -0.00056 0.00000 -0.03446 -0.03464 2.91553 D25 0.22355 0.00042 0.00000 -0.02931 -0.02937 0.19418 D26 0.43706 0.00256 0.00000 0.00147 0.00155 0.43861 D27 3.08469 0.00175 0.00000 -0.00388 -0.00367 3.08102 D28 -3.11988 0.00153 0.00000 -0.00380 -0.00387 -3.12375 D29 -0.47225 0.00072 0.00000 -0.00915 -0.00909 -0.48134 D30 0.98514 -0.00217 0.00000 -0.05050 -0.05055 0.93459 D31 -1.74147 -0.00119 0.00000 -0.04536 -0.04528 -1.78676 D32 0.34530 -0.00117 0.00000 0.05649 0.05650 0.40180 D33 -1.72014 -0.00114 0.00000 0.06054 0.06058 -1.65956 D34 2.53781 -0.00103 0.00000 0.06176 0.06179 2.59960 D35 -1.80560 -0.00159 0.00000 0.05677 0.05675 -1.74885 D36 2.41215 -0.00156 0.00000 0.06082 0.06083 2.47298 D37 0.38691 -0.00145 0.00000 0.06204 0.06204 0.44895 D38 2.46434 -0.00149 0.00000 0.06051 0.06050 2.52484 D39 0.39891 -0.00146 0.00000 0.06456 0.06458 0.46348 D40 -1.62633 -0.00135 0.00000 0.06578 0.06578 -1.56055 D41 -1.31246 0.00369 0.00000 -0.00113 -0.00081 -1.31327 D42 1.41379 0.00265 0.00000 -0.00641 -0.00624 1.40755 Item Value Threshold Converged? Maximum Force 0.003806 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.113047 0.001800 NO RMS Displacement 0.037370 0.001200 NO Predicted change in Energy= 1.376327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109902 -0.803219 2.466762 2 6 0 -0.019441 -1.152866 1.679402 3 6 0 0.563338 -0.210795 0.857100 4 6 0 -0.865272 -0.109858 -0.701517 5 6 0 -2.030534 -0.564568 -0.095962 6 6 0 -2.471083 0.022809 1.072033 7 1 0 -1.667506 -1.598757 2.927385 8 1 0 0.102109 -2.191625 1.422097 9 1 0 -2.342614 -1.574648 -0.301745 10 1 0 -2.160304 1.037804 1.247703 11 1 0 -3.391867 -0.254875 1.548657 12 1 0 -1.121200 0.121765 3.011586 13 1 0 1.439267 -0.415463 0.271453 14 1 0 0.442737 0.819251 1.143661 15 1 0 -0.670206 0.941268 -0.799690 16 1 0 -0.438117 -0.717085 -1.479200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389710 0.000000 3 C 2.396186 1.379605 0.000000 4 C 3.252473 2.733509 2.116697 0.000000 5 C 2.733509 2.746363 2.785975 1.389710 0.000000 6 C 2.116697 2.785975 3.050980 2.396186 1.379605 7 H 1.075163 2.114804 3.345023 4.003664 3.215892 8 H 2.118482 1.077033 2.110838 3.127189 3.082204 9 H 3.127189 3.082204 3.412855 2.118482 1.077033 10 H 2.445161 3.093330 3.021555 2.606471 2.095202 11 H 2.520112 3.492384 4.015451 3.386443 2.157293 12 H 1.073571 2.147852 2.755009 3.729112 3.309803 13 H 3.386443 2.157293 1.073369 2.520112 3.492384 14 H 2.606471 2.095202 1.075945 2.445161 3.093330 15 H 3.729112 3.309803 2.365130 1.073571 2.147852 16 H 4.003664 3.215892 2.591822 1.075163 2.114804 6 7 8 9 10 6 C 0.000000 7 H 2.591822 0.000000 8 H 3.412855 2.397691 0.000000 9 H 2.110838 3.299035 3.054335 0.000000 10 H 1.075945 3.164748 3.946914 3.042849 0.000000 11 H 1.073369 2.584634 3.996860 2.503342 1.810619 12 H 2.365130 1.807134 3.061818 3.917630 2.242799 13 H 4.015451 4.255137 2.503342 3.996860 4.002744 14 H 3.021555 3.671724 3.042849 3.946914 2.614270 15 H 2.755009 4.619245 3.917630 3.061818 2.534074 16 H 3.345023 4.659048 3.299035 2.397691 3.671724 11 12 13 14 15 11 H 0.000000 12 H 2.727260 0.000000 13 H 4.999690 3.788526 0.000000 14 H 4.002744 2.534074 1.810619 0.000000 15 H 3.788526 3.924386 2.727260 2.242799 0.000000 16 H 4.255137 4.619245 2.584634 3.164748 1.807134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625890 1.500969 -0.005761 2 6 0 -1.321937 0.371632 -0.419777 3 6 0 -1.321937 -0.761317 0.367456 4 6 0 0.625890 -1.500969 -0.005761 5 6 0 1.321937 -0.371632 -0.419777 6 6 0 1.321937 0.761317 0.367456 7 1 0 -0.468522 2.281922 -0.727788 8 1 0 -1.506009 0.253330 -1.474349 9 1 0 1.506009 -0.253330 -1.474349 10 1 0 1.152681 0.616383 1.420074 11 1 0 1.887320 1.639282 0.119181 12 1 0 -0.682060 1.839836 1.011377 13 1 0 -1.887320 -1.639282 0.119181 14 1 0 -1.152681 -0.616383 1.420074 15 1 0 0.682060 -1.839836 1.011377 16 1 0 0.468522 -2.281922 -0.727788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5770418 3.8362057 2.4771349 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.4281425107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.595387474 A.U. after 13 cycles Convg = 0.3523D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000716453 -0.004071804 -0.002281717 2 6 -0.000310568 0.004289524 0.004173451 3 6 0.001034021 -0.002368460 0.000412024 4 6 -0.001509895 -0.004460332 0.000353241 5 6 0.001223888 0.005531697 -0.001953610 6 6 -0.001416477 -0.001744216 -0.001341591 7 1 -0.000473525 0.001444637 0.002136097 8 1 0.001888548 0.000918650 0.001716682 9 1 -0.001628399 0.001878817 -0.001084385 10 1 -0.002874835 0.000549896 0.001313933 11 1 0.000374765 -0.002914707 -0.001025010 12 1 0.001910363 0.000762165 -0.001227248 13 1 -0.000920855 -0.002957578 -0.000302273 14 1 0.002976546 0.000543838 -0.001066722 15 1 -0.001794103 0.000488014 0.001509819 16 1 0.000804073 0.002109860 -0.001332692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531697 RMS 0.002091751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003622758 RMS 0.001420245 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 14 15 16 Eigenvalues --- 0.00423 0.01420 0.01692 0.02105 0.02985 Eigenvalues --- 0.04135 0.04207 0.05284 0.05595 0.06097 Eigenvalues --- 0.06354 0.06498 0.06723 0.06815 0.07270 Eigenvalues --- 0.07845 0.08034 0.08104 0.08261 0.08705 Eigenvalues --- 0.09697 0.10191 0.14627 0.14633 0.15849 Eigenvalues --- 0.16117 0.19226 0.33223 0.36029 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38971 0.39819 0.41597 Eigenvalues --- 0.43136 0.528321000.000001000.000001000.00000 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: D40 D15 D39 D18 D37 1 0.22382 0.22382 0.22374 0.22374 0.21632 D16 D36 D19 D38 D12 1 0.21632 0.21624 0.21624 0.20986 0.20986 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06684 0.00808 -0.00632 0.00423 2 R2 0.00418 0.00202 0.00000 0.01420 3 R3 0.00347 0.00031 0.00438 0.01692 4 R4 -0.06368 -0.00148 0.00000 0.02105 5 R5 0.00000 -0.00069 0.00252 0.02985 6 R6 0.57799 -0.00743 0.00000 0.04135 7 R7 -0.00417 0.00017 0.00000 0.04207 8 R8 -0.00347 0.00100 0.00033 0.05284 9 R9 -0.06684 0.00808 0.00000 0.05595 10 R10 -0.00347 0.00031 -0.00047 0.06097 11 R11 -0.00418 0.00202 0.00012 0.06354 12 R12 0.06368 -0.00148 0.00000 0.06498 13 R13 0.00000 -0.00069 0.00066 0.06723 14 R14 0.00347 0.00100 0.00000 0.06815 15 R15 0.00417 0.00017 -0.00139 0.07270 16 R16 -0.57799 -0.00743 0.00000 0.07845 17 A1 -0.04189 -0.02007 0.00000 0.08034 18 A2 -0.02520 0.02011 -0.00065 0.08104 19 A3 -0.01862 -0.00522 0.00105 0.08261 20 A4 -0.02277 -0.00448 0.00000 0.08705 21 A5 0.00145 -0.00075 0.00000 0.09697 22 A6 0.02093 -0.00045 0.00135 0.10191 23 A7 -0.10732 -0.01599 0.00000 0.14627 24 A8 0.04732 0.01854 0.00026 0.14633 25 A9 0.01376 -0.01326 -0.00213 0.15849 26 A10 -0.04513 -0.00157 0.00000 0.16117 27 A11 -0.00944 0.01105 0.00047 0.19226 28 A12 0.01810 -0.00215 0.00394 0.33223 29 A13 -0.10448 -0.00067 0.00003 0.36029 30 A14 -0.01125 -0.02173 -0.00011 0.36029 31 A15 -0.04654 0.03496 0.00000 0.36030 32 A16 0.02520 0.02011 0.00000 0.36030 33 A17 0.04189 -0.02007 0.00000 0.36059 34 A18 0.01862 -0.00522 -0.00012 0.36059 35 A19 0.02277 -0.00448 0.00000 0.36059 36 A20 -0.00145 -0.00075 0.00002 0.36065 37 A21 -0.02093 -0.00045 0.00000 0.36367 38 A22 -0.01376 -0.01326 0.00000 0.38971 39 A23 -0.04732 0.01854 0.00292 0.39819 40 A24 -0.01810 -0.00215 0.00169 0.41597 41 A25 0.10448 -0.00067 0.00000 0.43136 42 A26 0.04654 0.03496 -0.00862 0.52832 43 A27 0.01125 -0.02173 0.000001000.00000 44 A28 0.10732 -0.01599 0.000001000.00000 45 A29 0.00944 0.01105 0.000001000.00000 46 A30 0.04513 -0.00157 0.000001000.00000 47 D1 0.16779 -0.10689 0.000001000.00000 48 D2 0.16363 -0.09213 0.000001000.00000 49 D3 -0.01113 -0.11936 0.000001000.00000 50 D4 -0.01530 -0.10460 0.000001000.00000 51 D5 0.05032 -0.03904 0.000001000.00000 52 D6 0.16675 -0.03290 0.000001000.00000 53 D7 -0.01501 -0.03875 0.000001000.00000 54 D8 0.04986 -0.05389 0.000001000.00000 55 D9 0.16629 -0.04775 0.000001000.00000 56 D10 -0.01547 -0.05360 0.000001000.00000 57 D11 -0.01652 0.19502 0.000001000.00000 58 D12 -0.00758 0.20986 0.000001000.00000 59 D13 0.00380 0.20236 0.000001000.00000 60 D14 -0.01759 0.20898 0.000001000.00000 61 D15 -0.00866 0.22382 0.000001000.00000 62 D16 0.00272 0.21632 0.000001000.00000 63 D17 -0.00835 0.20890 0.000001000.00000 64 D18 0.00059 0.22374 0.000001000.00000 65 D19 0.01197 0.21624 0.000001000.00000 66 D20 -0.06062 -0.13965 0.000001000.00000 67 D21 -0.05646 -0.12489 0.000001000.00000 68 D22 0.01113 -0.11936 0.000001000.00000 69 D23 0.01530 -0.10460 0.000001000.00000 70 D24 -0.16779 -0.10689 0.000001000.00000 71 D25 -0.16363 -0.09213 0.000001000.00000 72 D26 0.01501 -0.03875 0.000001000.00000 73 D27 -0.16675 -0.03290 0.000001000.00000 74 D28 0.01547 -0.05360 0.000001000.00000 75 D29 -0.16629 -0.04775 0.000001000.00000 76 D30 0.06062 -0.13965 0.000001000.00000 77 D31 0.05646 -0.12489 0.000001000.00000 78 D32 0.01652 0.19502 0.000001000.00000 79 D33 0.00835 0.20890 0.000001000.00000 80 D34 0.01759 0.20898 0.000001000.00000 81 D35 -0.00380 0.20236 0.000001000.00000 82 D36 -0.01197 0.21624 0.000001000.00000 83 D37 -0.00272 0.21632 0.000001000.00000 84 D38 0.00758 0.20986 0.000001000.00000 85 D39 -0.00059 0.22374 0.000001000.00000 86 D40 0.00866 0.22382 0.000001000.00000 87 D41 -0.05032 -0.03904 0.000001000.00000 88 D42 -0.04986 -0.05389 0.000001000.00000 RFO step: Lambda0=8.775672084D-03 Lambda=-1.55791572D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.03729479 RMS(Int)= 0.00055635 Iteration 2 RMS(Cart)= 0.00069437 RMS(Int)= 0.00017149 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017149 ClnCor: largest displacement from symmetrization is 2.67D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62617 -0.00113 0.00000 0.00301 0.00298 2.62915 R2 2.03176 0.00009 0.00000 0.00077 0.00077 2.03253 R3 2.02876 0.00001 0.00000 0.00011 0.00011 2.02887 R4 2.60707 -0.00120 0.00000 -0.00001 0.00007 2.60715 R5 2.03530 -0.00108 0.00000 -0.00018 -0.00018 2.03511 R6 3.99998 0.00362 0.00000 -0.01403 -0.01405 3.98592 R7 2.02837 -0.00002 0.00000 0.00011 0.00011 2.02849 R8 2.03324 -0.00010 0.00000 0.00026 0.00026 2.03350 R9 2.62617 -0.00113 0.00000 0.00301 0.00298 2.62915 R10 2.02876 0.00001 0.00000 0.00011 0.00011 2.02887 R11 2.03176 0.00009 0.00000 0.00077 0.00077 2.03253 R12 2.60707 -0.00120 0.00000 -0.00001 0.00007 2.60715 R13 2.03530 -0.00108 0.00000 -0.00018 -0.00018 2.03511 R14 2.03324 -0.00010 0.00000 0.00026 0.00026 2.03350 R15 2.02837 -0.00002 0.00000 0.00011 0.00011 2.02849 R16 3.99998 0.00362 0.00000 -0.01403 -0.01405 3.98592 A1 2.05275 -0.00021 0.00000 -0.00746 -0.00737 2.04539 A2 2.10896 -0.00013 0.00000 0.00542 0.00543 2.11439 A3 1.99834 0.00005 0.00000 -0.00306 -0.00310 1.99524 A4 2.09134 0.00258 0.00000 -0.00081 -0.00111 2.09023 A5 2.05620 -0.00147 0.00000 -0.00074 -0.00067 2.05553 A6 2.05841 -0.00129 0.00000 -0.00034 -0.00018 2.05823 A7 1.75824 0.00111 0.00000 0.00101 0.00062 1.75886 A8 2.14091 -0.00059 0.00000 0.00424 0.00428 2.14518 A9 2.03491 0.00019 0.00000 -0.00435 -0.00430 2.03061 A10 1.72957 0.00094 0.00000 0.00069 0.00099 1.73056 A11 1.64568 -0.00149 0.00000 0.00197 0.00194 1.64762 A12 2.00350 0.00007 0.00000 -0.00181 -0.00184 2.00167 A13 1.80232 0.00057 0.00000 0.00542 0.00473 1.80705 A14 1.56219 -0.00086 0.00000 -0.00728 -0.00701 1.55518 A15 1.81062 0.00083 0.00000 0.01220 0.01246 1.82308 A16 2.10896 -0.00013 0.00000 0.00542 0.00543 2.11439 A17 2.05275 -0.00021 0.00000 -0.00746 -0.00737 2.04539 A18 1.99834 0.00005 0.00000 -0.00306 -0.00310 1.99524 A19 2.09134 0.00258 0.00000 -0.00081 -0.00111 2.09023 A20 2.05620 -0.00147 0.00000 -0.00074 -0.00067 2.05553 A21 2.05841 -0.00129 0.00000 -0.00034 -0.00018 2.05823 A22 2.03491 0.00019 0.00000 -0.00435 -0.00430 2.03061 A23 2.14091 -0.00059 0.00000 0.00424 0.00428 2.14518 A24 2.00350 0.00007 0.00000 -0.00181 -0.00184 2.00167 A25 1.80232 0.00057 0.00000 0.00542 0.00473 1.80705 A26 1.81062 0.00083 0.00000 0.01220 0.01246 1.82308 A27 1.56219 -0.00086 0.00000 -0.00728 -0.00701 1.55518 A28 1.75824 0.00111 0.00000 0.00101 0.00062 1.75886 A29 1.64568 -0.00149 0.00000 0.00197 0.00194 1.64762 A30 1.72957 0.00094 0.00000 0.00069 0.00099 1.73056 D1 2.91553 -0.00032 0.00000 -0.03594 -0.03611 2.87942 D2 0.19418 0.00049 0.00000 -0.03099 -0.03104 0.16314 D3 -0.76701 -0.00089 0.00000 -0.04731 -0.04725 -0.81426 D4 2.79483 -0.00008 0.00000 -0.04236 -0.04218 2.75265 D5 -1.31327 0.00333 0.00000 0.00045 0.00078 -1.31249 D6 3.08102 0.00156 0.00000 -0.00291 -0.00270 3.07832 D7 0.43861 0.00227 0.00000 0.00203 0.00212 0.44073 D8 1.40755 0.00248 0.00000 -0.00460 -0.00442 1.40313 D9 -0.48134 0.00072 0.00000 -0.00796 -0.00790 -0.48924 D10 -3.12375 0.00142 0.00000 -0.00302 -0.00307 -3.12682 D11 0.40180 -0.00138 0.00000 0.05616 0.05616 0.45797 D12 2.52484 -0.00167 0.00000 0.06052 0.06052 2.58536 D13 -1.74885 -0.00176 0.00000 0.05670 0.05669 -1.69215 D14 2.59960 -0.00130 0.00000 0.06128 0.06131 2.66090 D15 -1.56055 -0.00160 0.00000 0.06565 0.06566 -1.49489 D16 0.44895 -0.00169 0.00000 0.06183 0.06184 0.51079 D17 -1.65956 -0.00140 0.00000 0.05996 0.06000 -1.59955 D18 0.46348 -0.00170 0.00000 0.06433 0.06435 0.52784 D19 2.47298 -0.00179 0.00000 0.06051 0.06053 2.53352 D20 0.93459 -0.00161 0.00000 -0.05096 -0.05099 0.88360 D21 -1.78676 -0.00081 0.00000 -0.04601 -0.04592 -1.83267 D22 -0.76701 -0.00089 0.00000 -0.04731 -0.04725 -0.81426 D23 2.79483 -0.00008 0.00000 -0.04236 -0.04218 2.75265 D24 2.91553 -0.00032 0.00000 -0.03594 -0.03611 2.87942 D25 0.19418 0.00049 0.00000 -0.03099 -0.03104 0.16314 D26 0.43861 0.00227 0.00000 0.00203 0.00212 0.44073 D27 3.08102 0.00156 0.00000 -0.00291 -0.00270 3.07832 D28 -3.12375 0.00142 0.00000 -0.00302 -0.00307 -3.12682 D29 -0.48134 0.00072 0.00000 -0.00796 -0.00790 -0.48924 D30 0.93459 -0.00161 0.00000 -0.05096 -0.05099 0.88360 D31 -1.78676 -0.00081 0.00000 -0.04601 -0.04592 -1.83267 D32 0.40180 -0.00138 0.00000 0.05616 0.05616 0.45797 D33 -1.65956 -0.00140 0.00000 0.05996 0.06000 -1.59955 D34 2.59960 -0.00130 0.00000 0.06128 0.06131 2.66090 D35 -1.74885 -0.00176 0.00000 0.05670 0.05669 -1.69215 D36 2.47298 -0.00179 0.00000 0.06051 0.06053 2.53352 D37 0.44895 -0.00169 0.00000 0.06183 0.06184 0.51079 D38 2.52484 -0.00167 0.00000 0.06052 0.06052 2.58536 D39 0.46348 -0.00170 0.00000 0.06433 0.06435 0.52784 D40 -1.56055 -0.00160 0.00000 0.06565 0.06566 -1.49489 D41 -1.31327 0.00333 0.00000 0.00045 0.00078 -1.31249 D42 1.40755 0.00248 0.00000 -0.00460 -0.00442 1.40313 Item Value Threshold Converged? Maximum Force 0.003623 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.111844 0.001800 NO RMS Displacement 0.037249 0.001200 NO Predicted change in Energy= 1.750537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117223 -0.827107 2.458539 2 6 0 -0.007987 -1.144930 1.681200 3 6 0 0.550458 -0.186734 0.860581 4 6 0 -0.862589 -0.135845 -0.704567 5 6 0 -2.040337 -0.554750 -0.093746 6 6 0 -2.454052 0.043382 1.078641 7 1 0 -1.668336 -1.645634 2.886484 8 1 0 0.145801 -2.179724 1.425580 9 1 0 -2.383367 -1.554934 -0.298082 10 1 0 -2.107770 1.047633 1.250450 11 1 0 -3.381025 -0.200086 1.562060 12 1 0 -1.150111 0.077693 3.035548 13 1 0 1.438748 -0.359232 0.283144 14 1 0 0.392894 0.838365 1.147456 15 1 0 -0.648552 0.907312 -0.841289 16 1 0 -0.447151 -0.776270 -1.462271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391285 0.000000 3 C 2.396812 1.379643 0.000000 4 C 3.247756 2.727724 2.109260 0.000000 5 C 2.727724 2.762099 2.785390 1.391285 0.000000 6 C 2.109260 2.785390 3.021189 2.396812 1.379643 7 H 1.075569 2.111913 3.340018 3.977981 3.195338 8 H 2.119389 1.076936 2.110682 3.119585 3.118989 9 H 3.119585 3.118989 3.438285 2.119389 1.076936 10 H 2.440350 3.066262 2.956659 2.602535 2.092617 11 H 2.514285 3.504898 3.993596 3.388841 2.159844 12 H 1.073631 2.152560 2.773506 3.757223 3.314358 13 H 3.388841 2.159844 1.073429 2.514285 3.504898 14 H 2.602535 2.092617 1.076081 2.440350 3.066262 15 H 3.757223 3.314358 2.351791 1.073631 2.152560 16 H 3.977981 3.195338 2.595847 1.075569 2.111913 6 7 8 9 10 6 C 0.000000 7 H 2.595847 0.000000 8 H 3.438285 2.389683 0.000000 9 H 2.110682 3.265112 3.123790 0.000000 10 H 1.076081 3.181729 3.940188 3.040931 0.000000 11 H 1.073429 2.603270 4.046739 2.508199 1.809719 12 H 2.351791 1.805722 3.060607 3.911455 2.245989 13 H 3.993596 4.252786 2.508199 4.046739 3.936082 14 H 2.956659 3.666489 3.040931 3.940188 2.511518 15 H 2.773506 4.631823 3.911455 3.060607 2.554287 16 H 3.340018 4.599865 3.265112 2.389683 3.666489 11 12 13 14 15 11 H 0.000000 12 H 2.687992 0.000000 13 H 4.989105 3.803791 0.000000 14 H 3.936082 2.554287 1.809719 0.000000 15 H 3.803791 3.996210 2.687992 2.245989 0.000000 16 H 4.252786 4.631823 2.603270 3.181729 1.805722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588275 1.513576 -0.032833 2 6 0 -1.323392 0.394881 -0.412039 3 6 0 -1.323392 -0.728374 0.389030 4 6 0 0.588275 -1.513576 -0.032833 5 6 0 1.323392 -0.394881 -0.412039 6 6 0 1.323392 0.728374 0.389030 7 1 0 -0.411005 2.262911 -0.783781 8 1 0 -1.538833 0.267409 -1.459477 9 1 0 1.538833 -0.267409 -1.459477 10 1 0 1.118948 0.569987 1.433571 11 1 0 1.916009 1.597404 0.174925 12 1 0 -0.634496 1.894687 0.969814 13 1 0 -1.916009 -1.597404 0.174925 14 1 0 -1.118948 -0.569987 1.433571 15 1 0 0.634496 -1.894687 0.969814 16 1 0 0.411005 -2.262911 -0.783781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857737 3.8376849 2.4873907 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.5721603221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.593638714 A.U. after 10 cycles Convg = 0.5864D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001135525 -0.003973973 -0.001895666 2 6 -0.001167082 0.003586618 0.003600298 3 6 0.001475150 -0.002009808 0.000841111 4 6 -0.001889643 -0.004135304 0.000062767 5 6 0.001920323 0.004513222 -0.001769532 6 6 -0.001770440 -0.001165542 -0.001558819 7 1 -0.000606163 0.001625609 0.002523527 8 1 0.001543173 0.000932958 0.001274746 9 1 -0.001303681 0.001642381 -0.000692654 10 1 -0.003006334 0.000605776 0.001664637 11 1 0.000205208 -0.003193169 -0.001251681 12 1 0.002101779 0.001097920 -0.001572934 13 1 -0.000811929 -0.003331097 -0.000222966 14 1 0.003129618 0.000719938 -0.001364992 15 1 -0.001937181 0.000672053 0.001972992 16 1 0.000981677 0.002412417 -0.001610832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004513222 RMS 0.002052636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003432187 RMS 0.001379076 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 15 16 17 Eigenvalues --- 0.00444 0.01401 0.01681 0.02108 0.02988 Eigenvalues --- 0.04116 0.04218 0.05279 0.05595 0.06056 Eigenvalues --- 0.06396 0.06508 0.06722 0.06791 0.07279 Eigenvalues --- 0.07822 0.08030 0.08103 0.08262 0.08733 Eigenvalues --- 0.09733 0.10225 0.14595 0.14596 0.15815 Eigenvalues --- 0.16295 0.19330 0.33169 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38898 0.39742 0.41671 Eigenvalues --- 0.43092 0.527391000.000001000.000001000.00000 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: D40 D15 D39 D18 D37 1 0.22398 0.22398 0.22323 0.22323 0.21602 D16 D36 D19 D38 D12 1 0.21602 0.21527 0.21527 0.20983 0.20983 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06745 0.00858 -0.00740 0.00444 2 R2 0.00418 0.00216 0.00000 0.01401 3 R3 0.00347 0.00039 0.00382 0.01681 4 R4 -0.06324 -0.00106 0.00000 0.02108 5 R5 0.00000 -0.00068 0.00205 0.02988 6 R6 0.57827 -0.00712 0.00000 0.04116 7 R7 -0.00418 0.00020 0.00000 0.04218 8 R8 -0.00347 0.00049 0.00024 0.05279 9 R9 -0.06745 0.00858 0.00000 0.05595 10 R10 -0.00347 0.00039 -0.00055 0.06056 11 R11 -0.00418 0.00216 0.00016 0.06396 12 R12 0.06324 -0.00106 0.00000 0.06508 13 R13 0.00000 -0.00068 0.00058 0.06722 14 R14 0.00347 0.00049 0.00000 0.06791 15 R15 0.00418 0.00020 -0.00114 0.07279 16 R16 -0.57827 -0.00712 0.00000 0.07822 17 A1 -0.04214 -0.02083 0.00000 0.08030 18 A2 -0.02625 0.02165 -0.00060 0.08103 19 A3 -0.01896 -0.00569 0.00098 0.08262 20 A4 -0.02534 -0.00410 0.00000 0.08733 21 A5 0.00312 -0.00117 0.00000 0.09733 22 A6 0.02188 -0.00079 0.00124 0.10225 23 A7 -0.10709 -0.01669 0.00000 0.14595 24 A8 0.04860 0.01784 0.00034 0.14596 25 A9 0.01300 -0.01214 -0.00182 0.15815 26 A10 -0.04589 0.00188 0.00000 0.16295 27 A11 -0.00885 0.00901 0.00031 0.19330 28 A12 0.01830 -0.00294 0.00373 0.33169 29 A13 -0.10370 -0.00241 0.00004 0.36029 30 A14 -0.01126 -0.02042 -0.00017 0.36030 31 A15 -0.04718 0.03517 0.00000 0.36030 32 A16 0.02625 0.02165 0.00000 0.36030 33 A17 0.04214 -0.02083 0.00000 0.36059 34 A18 0.01896 -0.00569 -0.00010 0.36059 35 A19 0.02534 -0.00410 0.00000 0.36059 36 A20 -0.00312 -0.00117 0.00002 0.36065 37 A21 -0.02188 -0.00079 0.00000 0.36367 38 A22 -0.01300 -0.01214 0.00000 0.38898 39 A23 -0.04860 0.01784 0.00269 0.39742 40 A24 -0.01830 -0.00294 0.00168 0.41671 41 A25 0.10370 -0.00241 0.00000 0.43092 42 A26 0.04718 0.03517 -0.00784 0.52739 43 A27 0.01126 -0.02042 0.000001000.00000 44 A28 0.10709 -0.01669 0.000001000.00000 45 A29 0.00885 0.00901 0.000001000.00000 46 A30 0.04589 0.00188 0.000001000.00000 47 D1 0.16765 -0.11261 0.000001000.00000 48 D2 0.16304 -0.09701 0.000001000.00000 49 D3 -0.01079 -0.12452 0.000001000.00000 50 D4 -0.01540 -0.10892 0.000001000.00000 51 D5 0.04851 -0.02999 0.000001000.00000 52 D6 0.16604 -0.02734 0.000001000.00000 53 D7 -0.01567 -0.03206 0.000001000.00000 54 D8 0.04862 -0.04571 0.000001000.00000 55 D9 0.16614 -0.04306 0.000001000.00000 56 D10 -0.01557 -0.04778 0.000001000.00000 57 D11 -0.01881 0.19330 0.000001000.00000 58 D12 -0.00830 0.20983 0.000001000.00000 59 D13 0.00342 0.20188 0.000001000.00000 60 D14 -0.01923 0.20744 0.000001000.00000 61 D15 -0.00872 0.22398 0.000001000.00000 62 D16 0.00300 0.21602 0.000001000.00000 63 D17 -0.00988 0.20669 0.000001000.00000 64 D18 0.00063 0.22323 0.000001000.00000 65 D19 0.01234 0.21527 0.000001000.00000 66 D20 -0.06082 -0.14387 0.000001000.00000 67 D21 -0.05621 -0.12827 0.000001000.00000 68 D22 0.01079 -0.12452 0.000001000.00000 69 D23 0.01540 -0.10892 0.000001000.00000 70 D24 -0.16765 -0.11261 0.000001000.00000 71 D25 -0.16304 -0.09701 0.000001000.00000 72 D26 0.01567 -0.03206 0.000001000.00000 73 D27 -0.16604 -0.02734 0.000001000.00000 74 D28 0.01557 -0.04778 0.000001000.00000 75 D29 -0.16614 -0.04306 0.000001000.00000 76 D30 0.06082 -0.14387 0.000001000.00000 77 D31 0.05621 -0.12827 0.000001000.00000 78 D32 0.01881 0.19330 0.000001000.00000 79 D33 0.00988 0.20669 0.000001000.00000 80 D34 0.01923 0.20744 0.000001000.00000 81 D35 -0.00342 0.20188 0.000001000.00000 82 D36 -0.01234 0.21527 0.000001000.00000 83 D37 -0.00300 0.21602 0.000001000.00000 84 D38 0.00830 0.20983 0.000001000.00000 85 D39 -0.00063 0.22323 0.000001000.00000 86 D40 0.00872 0.22398 0.000001000.00000 87 D41 -0.04851 -0.02999 0.000001000.00000 88 D42 -0.04862 -0.04571 0.000001000.00000 RFO step: Lambda0=9.942498027D-03 Lambda=-1.20883920D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.220 Iteration 1 RMS(Cart)= 0.03713467 RMS(Int)= 0.00055626 Iteration 2 RMS(Cart)= 0.00069053 RMS(Int)= 0.00017063 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017063 ClnCor: largest displacement from symmetrization is 1.68D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62915 -0.00099 0.00000 0.00313 0.00310 2.63224 R2 2.03253 0.00008 0.00000 0.00079 0.00079 2.03333 R3 2.02887 0.00002 0.00000 0.00014 0.00014 2.02901 R4 2.60715 -0.00107 0.00000 0.00009 0.00017 2.60732 R5 2.03511 -0.00098 0.00000 -0.00017 -0.00017 2.03494 R6 3.98592 0.00343 0.00000 -0.01268 -0.01271 3.97321 R7 2.02849 -0.00002 0.00000 0.00012 0.00012 2.02860 R8 2.03350 -0.00014 0.00000 0.00007 0.00007 2.03357 R9 2.62915 -0.00099 0.00000 0.00313 0.00310 2.63224 R10 2.02887 0.00002 0.00000 0.00014 0.00014 2.02901 R11 2.03253 0.00008 0.00000 0.00079 0.00079 2.03333 R12 2.60715 -0.00107 0.00000 0.00009 0.00017 2.60732 R13 2.03511 -0.00098 0.00000 -0.00017 -0.00017 2.03494 R14 2.03350 -0.00014 0.00000 0.00007 0.00007 2.03357 R15 2.02849 -0.00002 0.00000 0.00012 0.00012 2.02860 R16 3.98592 0.00343 0.00000 -0.01268 -0.01271 3.97321 A1 2.04539 -0.00015 0.00000 -0.00762 -0.00751 2.03788 A2 2.11439 -0.00014 0.00000 0.00603 0.00605 2.12044 A3 1.99524 0.00006 0.00000 -0.00307 -0.00311 1.99213 A4 2.09023 0.00243 0.00000 -0.00061 -0.00092 2.08931 A5 2.05553 -0.00135 0.00000 -0.00079 -0.00073 2.05480 A6 2.05823 -0.00122 0.00000 -0.00045 -0.00028 2.05795 A7 1.75886 0.00093 0.00000 0.00021 -0.00017 1.75869 A8 2.14518 -0.00057 0.00000 0.00407 0.00410 2.14929 A9 2.03061 0.00023 0.00000 -0.00386 -0.00382 2.02679 A10 1.73056 0.00090 0.00000 0.00167 0.00197 1.73254 A11 1.64762 -0.00134 0.00000 0.00146 0.00142 1.64904 A12 2.00167 0.00005 0.00000 -0.00198 -0.00201 1.99966 A13 1.80705 0.00047 0.00000 0.00437 0.00368 1.81073 A14 1.55518 -0.00069 0.00000 -0.00671 -0.00643 1.54875 A15 1.82308 0.00062 0.00000 0.01186 0.01211 1.83519 A16 2.11439 -0.00014 0.00000 0.00603 0.00605 2.12044 A17 2.04539 -0.00015 0.00000 -0.00762 -0.00751 2.03788 A18 1.99524 0.00006 0.00000 -0.00307 -0.00311 1.99213 A19 2.09023 0.00243 0.00000 -0.00061 -0.00092 2.08931 A20 2.05553 -0.00135 0.00000 -0.00079 -0.00073 2.05480 A21 2.05823 -0.00122 0.00000 -0.00045 -0.00028 2.05795 A22 2.03061 0.00023 0.00000 -0.00386 -0.00382 2.02679 A23 2.14518 -0.00057 0.00000 0.00407 0.00410 2.14929 A24 2.00167 0.00005 0.00000 -0.00198 -0.00201 1.99966 A25 1.80705 0.00047 0.00000 0.00437 0.00368 1.81073 A26 1.82308 0.00062 0.00000 0.01186 0.01211 1.83519 A27 1.55518 -0.00069 0.00000 -0.00671 -0.00643 1.54875 A28 1.75886 0.00093 0.00000 0.00021 -0.00017 1.75869 A29 1.64762 -0.00134 0.00000 0.00146 0.00142 1.64904 A30 1.73056 0.00090 0.00000 0.00167 0.00197 1.73254 D1 2.87942 -0.00007 0.00000 -0.03740 -0.03756 2.84185 D2 0.16314 0.00059 0.00000 -0.03259 -0.03263 0.13051 D3 -0.81426 -0.00049 0.00000 -0.04773 -0.04766 -0.86192 D4 2.75265 0.00016 0.00000 -0.04292 -0.04273 2.70992 D5 -1.31249 0.00299 0.00000 0.00206 0.00239 -1.31011 D6 3.07832 0.00140 0.00000 -0.00190 -0.00170 3.07662 D7 0.44073 0.00201 0.00000 0.00276 0.00285 0.44358 D8 1.40313 0.00230 0.00000 -0.00285 -0.00267 1.40047 D9 -0.48924 0.00071 0.00000 -0.00681 -0.00675 -0.49599 D10 -3.12682 0.00133 0.00000 -0.00215 -0.00220 -3.12903 D11 0.45797 -0.00160 0.00000 0.05562 0.05561 0.51358 D12 2.58536 -0.00187 0.00000 0.06060 0.06059 2.64595 D13 -1.69215 -0.00194 0.00000 0.05677 0.05677 -1.63538 D14 2.66090 -0.00158 0.00000 0.06064 0.06066 2.72156 D15 -1.49489 -0.00186 0.00000 0.06563 0.06564 -1.42925 D16 0.51079 -0.00192 0.00000 0.06180 0.06182 0.57260 D17 -1.59955 -0.00167 0.00000 0.05920 0.05923 -1.54032 D18 0.52784 -0.00195 0.00000 0.06419 0.06421 0.59205 D19 2.53352 -0.00201 0.00000 0.06036 0.06039 2.59391 D20 0.88360 -0.00108 0.00000 -0.05114 -0.05116 0.83244 D21 -1.83267 -0.00042 0.00000 -0.04632 -0.04623 -1.87890 D22 -0.81426 -0.00049 0.00000 -0.04773 -0.04766 -0.86192 D23 2.75265 0.00016 0.00000 -0.04292 -0.04273 2.70992 D24 2.87942 -0.00007 0.00000 -0.03740 -0.03756 2.84185 D25 0.16314 0.00059 0.00000 -0.03259 -0.03263 0.13051 D26 0.44073 0.00201 0.00000 0.00276 0.00285 0.44358 D27 3.07832 0.00140 0.00000 -0.00190 -0.00170 3.07662 D28 -3.12682 0.00133 0.00000 -0.00215 -0.00220 -3.12903 D29 -0.48924 0.00071 0.00000 -0.00681 -0.00675 -0.49599 D30 0.88360 -0.00108 0.00000 -0.05114 -0.05116 0.83244 D31 -1.83267 -0.00042 0.00000 -0.04632 -0.04623 -1.87890 D32 0.45797 -0.00160 0.00000 0.05562 0.05561 0.51358 D33 -1.59955 -0.00167 0.00000 0.05920 0.05923 -1.54032 D34 2.66090 -0.00158 0.00000 0.06064 0.06066 2.72156 D35 -1.69215 -0.00194 0.00000 0.05677 0.05677 -1.63538 D36 2.53352 -0.00201 0.00000 0.06036 0.06039 2.59391 D37 0.51079 -0.00192 0.00000 0.06180 0.06182 0.57260 D38 2.58536 -0.00187 0.00000 0.06060 0.06059 2.64595 D39 0.52784 -0.00195 0.00000 0.06419 0.06421 0.59205 D40 -1.49489 -0.00186 0.00000 0.06563 0.06564 -1.42925 D41 -1.31249 0.00299 0.00000 0.00206 0.00239 -1.31011 D42 1.40313 0.00230 0.00000 -0.00285 -0.00267 1.40047 Item Value Threshold Converged? Maximum Force 0.003432 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.110799 0.001800 NO RMS Displacement 0.037105 0.001200 NO Predicted change in Energy= 2.144798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124144 -0.850334 2.449678 2 6 0 0.003370 -1.136059 1.683319 3 6 0 0.537654 -0.163120 0.863807 4 6 0 -0.860209 -0.161449 -0.706742 5 6 0 -2.049868 -0.543982 -0.091427 6 6 0 -2.437185 0.063462 1.085292 7 1 0 -1.668118 -1.691055 2.843420 8 1 0 0.189514 -2.166113 1.430465 9 1 0 -2.423784 -1.533102 -0.294957 10 1 0 -2.056545 1.055782 1.253959 11 1 0 -3.369060 -0.146437 1.575124 12 1 0 -1.179778 0.032607 3.058086 13 1 0 1.436913 -0.303958 0.294699 14 1 0 0.344075 0.856082 1.149793 15 1 0 -0.626387 0.871717 -0.882063 16 1 0 -0.457045 -0.834903 -1.442726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392923 0.000000 3 C 2.397670 1.379735 0.000000 4 C 3.241483 2.721769 2.102534 0.000000 5 C 2.721769 2.777781 2.784385 1.392923 0.000000 6 C 2.102534 2.784385 2.991666 2.397670 1.379735 7 H 1.075989 2.108964 3.334499 3.949185 3.174088 8 H 2.120322 1.076846 2.110517 3.112596 3.156311 9 H 3.112596 3.156311 3.462614 2.120322 1.076846 10 H 2.435650 3.038382 2.892717 2.599465 2.090300 11 H 2.509972 3.516297 3.970978 3.391382 2.162337 12 H 1.073704 2.157685 2.793339 3.783347 3.317972 13 H 3.391382 2.162337 1.073491 2.509972 3.516297 14 H 2.599465 2.090300 1.076120 2.435650 3.038382 15 H 3.783347 3.317972 2.339645 1.073704 2.157685 16 H 3.949185 3.174088 2.600156 1.075989 2.108964 6 7 8 9 10 6 C 0.000000 7 H 2.600156 0.000000 8 H 3.462614 2.381789 0.000000 9 H 2.110517 3.231932 3.194857 0.000000 10 H 1.076120 3.197245 3.931481 3.039133 0.000000 11 H 1.073491 2.624428 4.094321 2.512686 1.808638 12 H 2.339645 1.804320 3.059163 3.904086 2.251773 13 H 3.970978 4.249851 2.512686 4.094321 3.869537 14 H 2.892717 3.661311 3.039133 3.931481 2.411162 15 H 2.793339 4.640282 3.904086 3.059163 2.577173 16 H 3.334499 4.535498 3.231932 2.381789 3.661311 11 12 13 14 15 11 H 0.000000 12 H 2.650318 0.000000 13 H 4.976110 3.820556 0.000000 14 H 3.869537 2.577173 1.808638 0.000000 15 H 3.820556 4.066339 2.650318 2.251773 0.000000 16 H 4.249851 4.640282 2.624428 3.197245 1.804320 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550098 1.524531 -0.059589 2 6 0 -1.324242 0.418808 -0.403553 3 6 0 -1.324242 -0.695629 0.409897 4 6 0 0.550098 -1.524531 -0.059589 5 6 0 1.324242 -0.418808 -0.403553 6 6 0 1.324242 0.695629 0.409897 7 1 0 -0.353911 2.239963 -0.838961 8 1 0 -1.571928 0.284288 -1.442857 9 1 0 1.571928 -0.284288 -1.442857 10 1 0 1.084499 0.526581 1.445262 11 1 0 1.943010 1.554068 0.229367 12 1 0 -0.583460 1.947653 0.926663 13 1 0 -1.943010 -1.554068 0.229367 14 1 0 -1.084499 -0.526581 1.445262 15 1 0 0.583460 -1.947653 0.926663 16 1 0 0.353911 -2.239963 -0.838961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942910 3.8386877 2.4983027 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.7170144025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.591492362 A.U. after 10 cycles Convg = 0.5594D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001488052 -0.003886659 -0.001580757 2 6 -0.001922633 0.002900011 0.003095068 3 6 0.001835154 -0.001660141 0.001254362 4 6 -0.002208601 -0.003861633 -0.000170550 5 6 0.002522997 0.003555902 -0.001635871 6 6 -0.002046807 -0.000615832 -0.001768788 7 1 -0.000754020 0.001784880 0.002953420 8 1 0.001193331 0.000933487 0.000822453 9 1 -0.000977397 0.001388517 -0.000297622 10 1 -0.003170907 0.000679424 0.002014220 11 1 0.000023808 -0.003486571 -0.001481345 12 1 0.002322644 0.001471637 -0.001903198 13 1 -0.000694094 -0.003721225 -0.000147797 14 1 0.003318298 0.000905521 -0.001655983 15 1 -0.002101953 0.000901521 0.002439591 16 1 0.001172127 0.002711162 -0.001937202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003886659 RMS 0.002089243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003249126 RMS 0.001377130 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 16 17 18 Eigenvalues --- 0.00473 0.01382 0.01671 0.02111 0.02989 Eigenvalues --- 0.04100 0.04228 0.05275 0.05594 0.06021 Eigenvalues --- 0.06429 0.06517 0.06731 0.06767 0.07292 Eigenvalues --- 0.07798 0.08022 0.08098 0.08258 0.08761 Eigenvalues --- 0.09761 0.10253 0.14559 0.14564 0.15780 Eigenvalues --- 0.16474 0.19435 0.33111 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38822 0.39664 0.41749 Eigenvalues --- 0.43046 0.526451000.000001000.000001000.00000 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: D15 D40 D18 D39 D16 1 0.22424 0.22424 0.22267 0.22267 0.21596 D37 D19 D36 D12 D38 1 0.21596 0.21439 0.21439 0.20989 0.20989 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06819 0.00917 -0.00858 0.00473 2 R2 0.00418 0.00233 0.00000 0.01382 3 R3 0.00347 0.00042 0.00336 0.01671 4 R4 -0.06274 -0.00060 0.00000 0.02111 5 R5 0.00000 -0.00061 0.00169 0.02989 6 R6 0.57855 -0.00722 0.00000 0.04100 7 R7 -0.00418 0.00021 0.00000 0.04228 8 R8 -0.00347 -0.00015 0.00014 0.05275 9 R9 -0.06819 0.00917 0.00000 0.05594 10 R10 -0.00347 0.00042 -0.00067 0.06021 11 R11 -0.00418 0.00233 0.00024 0.06429 12 R12 0.06274 -0.00060 0.00000 0.06517 13 R13 0.00000 -0.00061 0.00048 0.06731 14 R14 0.00347 -0.00015 0.00000 0.06767 15 R15 0.00418 0.00021 -0.00092 0.07292 16 R16 -0.57855 -0.00722 0.00000 0.07798 17 A1 -0.04224 -0.02230 0.00000 0.08022 18 A2 -0.02728 0.02372 -0.00057 0.08098 19 A3 -0.01926 -0.00619 0.00091 0.08258 20 A4 -0.02769 -0.00356 0.00000 0.08761 21 A5 0.00473 -0.00187 0.00000 0.09761 22 A6 0.02271 -0.00120 0.00115 0.10253 23 A7 -0.10682 -0.01751 0.00038 0.14559 24 A8 0.04990 0.01714 0.00000 0.14564 25 A9 0.01216 -0.01104 -0.00153 0.15780 26 A10 -0.04676 0.00547 0.00000 0.16474 27 A11 -0.00817 0.00761 0.00010 0.19435 28 A12 0.01849 -0.00404 0.00355 0.33111 29 A13 -0.10284 -0.00361 0.00003 0.36029 30 A14 -0.01123 -0.01853 -0.00024 0.36030 31 A15 -0.04787 0.03485 0.00000 0.36030 32 A16 0.02728 0.02372 0.00000 0.36030 33 A17 0.04224 -0.02230 0.00000 0.36059 34 A18 0.01926 -0.00619 -0.00010 0.36059 35 A19 0.02769 -0.00356 0.00000 0.36059 36 A20 -0.00473 -0.00187 0.00002 0.36065 37 A21 -0.02271 -0.00120 0.00000 0.36367 38 A22 -0.01216 -0.01104 0.00000 0.38822 39 A23 -0.04990 0.01714 0.00248 0.39664 40 A24 -0.01849 -0.00404 0.00165 0.41749 41 A25 0.10284 -0.00361 0.00000 0.43046 42 A26 0.04787 0.03485 -0.00714 0.52645 43 A27 0.01123 -0.01853 0.000001000.00000 44 A28 0.10682 -0.01751 0.000001000.00000 45 A29 0.00817 0.00761 0.000001000.00000 46 A30 0.04676 0.00547 0.000001000.00000 47 D1 0.16756 -0.11854 0.000001000.00000 48 D2 0.16244 -0.10164 0.000001000.00000 49 D3 -0.01044 -0.13043 0.000001000.00000 50 D4 -0.01556 -0.11353 0.000001000.00000 51 D5 0.04656 -0.02029 0.000001000.00000 52 D6 0.16525 -0.02125 0.000001000.00000 53 D7 -0.01641 -0.02403 0.000001000.00000 54 D8 0.04731 -0.03738 0.000001000.00000 55 D9 0.16599 -0.03834 0.000001000.00000 56 D10 -0.01567 -0.04112 0.000001000.00000 57 D11 -0.02104 0.19085 0.000001000.00000 58 D12 -0.00898 0.20989 0.000001000.00000 59 D13 0.00303 0.20161 0.000001000.00000 60 D14 -0.02085 0.20520 0.000001000.00000 61 D15 -0.00879 0.22424 0.000001000.00000 62 D16 0.00322 0.21596 0.000001000.00000 63 D17 -0.01142 0.20363 0.000001000.00000 64 D18 0.00064 0.22267 0.000001000.00000 65 D19 0.01265 0.21439 0.000001000.00000 66 D20 -0.06103 -0.14765 0.000001000.00000 67 D21 -0.05591 -0.13076 0.000001000.00000 68 D22 0.01044 -0.13043 0.000001000.00000 69 D23 0.01556 -0.11353 0.000001000.00000 70 D24 -0.16756 -0.11854 0.000001000.00000 71 D25 -0.16244 -0.10164 0.000001000.00000 72 D26 0.01641 -0.02403 0.000001000.00000 73 D27 -0.16525 -0.02125 0.000001000.00000 74 D28 0.01567 -0.04112 0.000001000.00000 75 D29 -0.16599 -0.03834 0.000001000.00000 76 D30 0.06103 -0.14765 0.000001000.00000 77 D31 0.05591 -0.13076 0.000001000.00000 78 D32 0.02104 0.19085 0.000001000.00000 79 D33 0.01142 0.20363 0.000001000.00000 80 D34 0.02085 0.20520 0.000001000.00000 81 D35 -0.00303 0.20161 0.000001000.00000 82 D36 -0.01265 0.21439 0.000001000.00000 83 D37 -0.00322 0.21596 0.000001000.00000 84 D38 0.00898 0.20989 0.000001000.00000 85 D39 -0.00064 0.22267 0.000001000.00000 86 D40 0.00879 0.22424 0.000001000.00000 87 D41 -0.04656 -0.02029 0.000001000.00000 88 D42 -0.04731 -0.03738 0.000001000.00000 RFO step: Lambda0=1.126228764D-02 Lambda=-9.55786155D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.03692613 RMS(Int)= 0.00055774 Iteration 2 RMS(Cart)= 0.00068821 RMS(Int)= 0.00016901 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016901 ClnCor: largest displacement from symmetrization is 4.30D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 -0.00087 0.00000 0.00328 0.00325 2.63549 R2 2.03333 0.00007 0.00000 0.00083 0.00083 2.03416 R3 2.02901 0.00001 0.00000 0.00015 0.00015 2.02915 R4 2.60732 -0.00095 0.00000 0.00020 0.00029 2.60761 R5 2.03494 -0.00088 0.00000 -0.00014 -0.00014 2.03480 R6 3.97321 0.00325 0.00000 -0.01153 -0.01157 3.96164 R7 2.02860 -0.00001 0.00000 0.00012 0.00012 2.02872 R8 2.03357 -0.00018 0.00000 -0.00015 -0.00015 2.03342 R9 2.63224 -0.00087 0.00000 0.00328 0.00325 2.63549 R10 2.02901 0.00001 0.00000 0.00015 0.00015 2.02915 R11 2.03333 0.00007 0.00000 0.00083 0.00083 2.03416 R12 2.60732 -0.00095 0.00000 0.00020 0.00029 2.60761 R13 2.03494 -0.00088 0.00000 -0.00014 -0.00014 2.03480 R14 2.03357 -0.00018 0.00000 -0.00015 -0.00015 2.03342 R15 2.02860 -0.00001 0.00000 0.00012 0.00012 2.02872 R16 3.97321 0.00325 0.00000 -0.01153 -0.01157 3.96164 A1 2.03788 -0.00009 0.00000 -0.00806 -0.00793 2.02995 A2 2.12044 -0.00015 0.00000 0.00684 0.00686 2.12729 A3 1.99213 0.00007 0.00000 -0.00309 -0.00314 1.98899 A4 2.08931 0.00231 0.00000 -0.00037 -0.00068 2.08863 A5 2.05480 -0.00125 0.00000 -0.00095 -0.00089 2.05390 A6 2.05795 -0.00114 0.00000 -0.00058 -0.00041 2.05755 A7 1.75869 0.00075 0.00000 -0.00062 -0.00098 1.75771 A8 2.14929 -0.00056 0.00000 0.00390 0.00394 2.15322 A9 2.02679 0.00027 0.00000 -0.00341 -0.00336 2.02343 A10 1.73254 0.00086 0.00000 0.00270 0.00299 1.73553 A11 1.64904 -0.00119 0.00000 0.00122 0.00117 1.65021 A12 1.99966 0.00004 0.00000 -0.00227 -0.00230 1.99736 A13 1.81073 0.00040 0.00000 0.00353 0.00285 1.81358 A14 1.54875 -0.00054 0.00000 -0.00594 -0.00565 1.54310 A15 1.83519 0.00043 0.00000 0.01137 0.01161 1.84680 A16 2.12044 -0.00015 0.00000 0.00684 0.00686 2.12729 A17 2.03788 -0.00009 0.00000 -0.00806 -0.00793 2.02995 A18 1.99213 0.00007 0.00000 -0.00309 -0.00314 1.98899 A19 2.08931 0.00231 0.00000 -0.00037 -0.00068 2.08863 A20 2.05480 -0.00125 0.00000 -0.00095 -0.00089 2.05390 A21 2.05795 -0.00114 0.00000 -0.00058 -0.00041 2.05755 A22 2.02679 0.00027 0.00000 -0.00341 -0.00336 2.02343 A23 2.14929 -0.00056 0.00000 0.00390 0.00394 2.15322 A24 1.99966 0.00004 0.00000 -0.00227 -0.00230 1.99736 A25 1.81073 0.00040 0.00000 0.00353 0.00285 1.81358 A26 1.83519 0.00043 0.00000 0.01137 0.01161 1.84680 A27 1.54875 -0.00054 0.00000 -0.00594 -0.00565 1.54310 A28 1.75869 0.00075 0.00000 -0.00062 -0.00098 1.75771 A29 1.64904 -0.00119 0.00000 0.00122 0.00117 1.65021 A30 1.73254 0.00086 0.00000 0.00270 0.00299 1.73553 D1 2.84185 0.00019 0.00000 -0.03895 -0.03910 2.80275 D2 0.13051 0.00071 0.00000 -0.03402 -0.03406 0.09645 D3 -0.86192 -0.00011 0.00000 -0.04849 -0.04842 -0.91034 D4 2.70992 0.00041 0.00000 -0.04357 -0.04338 2.66654 D5 -1.31011 0.00268 0.00000 0.00393 0.00426 -1.30585 D6 3.07662 0.00125 0.00000 -0.00066 -0.00047 3.07616 D7 0.44358 0.00179 0.00000 0.00403 0.00412 0.44771 D8 1.40047 0.00213 0.00000 -0.00110 -0.00091 1.39956 D9 -0.49599 0.00070 0.00000 -0.00569 -0.00563 -0.50162 D10 -3.12903 0.00124 0.00000 -0.00100 -0.00104 -3.13007 D11 0.51358 -0.00185 0.00000 0.05481 0.05479 0.56837 D12 2.64595 -0.00209 0.00000 0.06072 0.06071 2.70666 D13 -1.63538 -0.00214 0.00000 0.05693 0.05694 -1.57845 D14 2.72156 -0.00188 0.00000 0.05975 0.05976 2.78132 D15 -1.42925 -0.00213 0.00000 0.06567 0.06568 -1.36358 D16 0.57260 -0.00217 0.00000 0.06188 0.06190 0.63451 D17 -1.54032 -0.00196 0.00000 0.05814 0.05816 -1.48216 D18 0.59205 -0.00221 0.00000 0.06405 0.06407 0.65613 D19 2.59391 -0.00225 0.00000 0.06026 0.06030 2.65421 D20 0.83244 -0.00056 0.00000 -0.05122 -0.05123 0.78122 D21 -1.87890 -0.00003 0.00000 -0.04629 -0.04619 -1.92509 D22 -0.86192 -0.00011 0.00000 -0.04849 -0.04842 -0.91034 D23 2.70992 0.00041 0.00000 -0.04357 -0.04338 2.66654 D24 2.84185 0.00019 0.00000 -0.03895 -0.03910 2.80275 D25 0.13051 0.00071 0.00000 -0.03402 -0.03406 0.09645 D26 0.44358 0.00179 0.00000 0.00403 0.00412 0.44771 D27 3.07662 0.00125 0.00000 -0.00066 -0.00047 3.07616 D28 -3.12903 0.00124 0.00000 -0.00100 -0.00104 -3.13007 D29 -0.49599 0.00070 0.00000 -0.00569 -0.00563 -0.50162 D30 0.83244 -0.00056 0.00000 -0.05122 -0.05123 0.78122 D31 -1.87890 -0.00003 0.00000 -0.04629 -0.04619 -1.92509 D32 0.51358 -0.00185 0.00000 0.05481 0.05479 0.56837 D33 -1.54032 -0.00196 0.00000 0.05814 0.05816 -1.48216 D34 2.72156 -0.00188 0.00000 0.05975 0.05976 2.78132 D35 -1.63538 -0.00214 0.00000 0.05693 0.05694 -1.57845 D36 2.59391 -0.00225 0.00000 0.06026 0.06030 2.65421 D37 0.57260 -0.00217 0.00000 0.06188 0.06190 0.63451 D38 2.64595 -0.00209 0.00000 0.06072 0.06071 2.70666 D39 0.59205 -0.00221 0.00000 0.06405 0.06407 0.65613 D40 -1.42925 -0.00213 0.00000 0.06567 0.06568 -1.36358 D41 -1.31011 0.00268 0.00000 0.00393 0.00426 -1.30585 D42 1.40047 0.00213 0.00000 -0.00110 -0.00091 1.39956 Item Value Threshold Converged? Maximum Force 0.003249 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.109791 0.001800 NO RMS Displacement 0.036910 0.001200 NO Predicted change in Energy= 2.559729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130662 -0.872766 2.440085 2 6 0 0.014663 -1.126190 1.685744 3 6 0 0.525157 -0.139973 0.866685 4 6 0 -0.858115 -0.186588 -0.707902 5 6 0 -2.059148 -0.532210 -0.088960 6 6 0 -2.420715 0.083035 1.092069 7 1 0 -1.666664 -1.734948 2.797918 8 1 0 0.233018 -2.150759 1.436708 9 1 0 -2.463635 -1.509181 -0.292323 10 1 0 -2.007332 1.062511 1.258203 11 1 0 -3.356253 -0.094199 1.587923 12 1 0 -1.210263 -0.013585 3.079207 13 1 0 1.433991 -0.249901 0.305925 14 1 0 0.297015 0.872500 1.150782 15 1 0 -0.603669 0.834392 -0.922061 16 1 0 -0.467983 -0.893001 -1.420277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394642 0.000000 3 C 2.398815 1.379886 0.000000 4 C 3.233411 2.715536 2.096411 0.000000 5 C 2.715536 2.793400 2.783118 1.394642 0.000000 6 C 2.096411 2.783118 2.962886 2.398815 1.379886 7 H 1.076430 2.105797 3.328317 3.916880 3.151934 8 H 2.121239 1.076772 2.110340 3.106106 3.193962 9 H 3.106106 3.193962 3.485816 2.121239 1.076772 10 H 2.431192 3.010261 2.830681 2.597406 2.088221 11 H 2.507111 3.526706 3.948117 3.394120 2.164780 12 H 1.073781 2.163349 2.814767 3.807379 3.320672 13 H 3.394120 2.164780 1.073553 2.507111 3.526706 14 H 2.597406 2.088221 1.076039 2.431192 3.010261 15 H 3.807379 3.320672 2.328787 1.073781 2.163349 16 H 3.916880 3.151934 2.604530 1.076430 2.105797 6 7 8 9 10 6 C 0.000000 7 H 2.604530 0.000000 8 H 3.485816 2.373728 0.000000 9 H 2.110340 3.199331 3.266973 0.000000 10 H 1.076039 3.211317 3.921242 3.037424 0.000000 11 H 1.073553 2.647802 4.139466 2.516797 1.807286 12 H 2.328787 1.802919 3.057512 3.895506 2.260389 13 H 3.948117 4.246111 2.516797 4.139466 3.804204 14 H 2.830681 3.656211 3.037424 3.921242 2.314662 15 H 2.814767 4.644320 3.895506 3.057512 2.603048 16 H 3.328317 4.465297 3.199331 2.373728 3.656211 11 12 13 14 15 11 H 0.000000 12 H 2.614517 0.000000 13 H 4.961271 3.839144 0.000000 14 H 3.804204 2.603048 1.807286 0.000000 15 H 3.839144 4.134872 2.614517 2.260389 0.000000 16 H 4.246111 4.644320 2.647802 3.211317 1.802919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511664 1.533603 -0.085954 2 6 0 -1.324547 0.443110 -0.394293 3 6 0 -1.324547 -0.663513 0.430007 4 6 0 0.511664 -1.533603 -0.085954 5 6 0 1.324547 -0.443110 -0.394293 6 6 0 1.324547 0.663513 0.430007 7 1 0 -0.297925 2.212682 -0.893337 8 1 0 -1.604995 0.303757 -1.424520 9 1 0 1.604995 -0.303757 -1.424520 10 1 0 1.050069 0.486591 1.455297 11 1 0 1.968156 1.509938 0.282200 12 1 0 -0.529336 1.998523 0.881798 13 1 0 -1.968156 -1.509938 0.282200 14 1 0 -1.050069 -0.486591 1.455297 15 1 0 0.529336 -1.998523 0.881798 16 1 0 0.297925 -2.212682 -0.893337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6021845 3.8394789 2.5097685 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.8610317855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.588928085 A.U. after 10 cycles Convg = 0.5263D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001780759 -0.003837846 -0.001331003 2 6 -0.002600110 0.002240493 0.002647160 3 6 0.002128335 -0.001313510 0.001662244 4 6 -0.002478056 -0.003660414 -0.000363790 5 6 0.003055900 0.002660771 -0.001539352 6 6 -0.002258188 -0.000082835 -0.001977853 7 1 -0.000929807 0.001925885 0.003437263 8 1 0.000840269 0.000922476 0.000356397 9 1 -0.000650518 0.001117979 0.000104796 10 1 -0.003366833 0.000772772 0.002374877 11 1 -0.000172976 -0.003806338 -0.001716821 12 1 0.002579944 0.001894099 -0.002219059 13 1 -0.000565983 -0.004139926 -0.000079233 14 1 0.003541716 0.001107804 -0.001949820 15 1 -0.002293439 0.001186778 0.002915414 16 1 0.001388985 0.003011811 -0.002321220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139926 RMS 0.002196175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003072790 RMS 0.001415444 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 17 18 19 Eigenvalues --- 0.00508 0.01363 0.01660 0.02114 0.02991 Eigenvalues --- 0.04086 0.04238 0.05272 0.05592 0.05990 Eigenvalues --- 0.06449 0.06525 0.06743 0.06750 0.07311 Eigenvalues --- 0.07774 0.08009 0.08089 0.08250 0.08787 Eigenvalues --- 0.09781 0.10276 0.14521 0.14533 0.15743 Eigenvalues --- 0.16653 0.19543 0.33049 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38745 0.39585 0.41832 Eigenvalues --- 0.42998 0.525511000.000001000.000001000.00000 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: D40 D15 D39 D18 D37 1 0.22443 0.22443 0.22191 0.22191 0.21591 D16 D36 D19 D38 D12 1 0.21591 0.21338 0.21338 0.20997 0.20997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06907 0.00991 -0.00988 0.00508 2 R2 0.00419 0.00256 0.00000 0.01363 3 R3 0.00347 0.00042 0.00304 0.01660 4 R4 -0.06218 -0.00003 0.00000 0.02114 5 R5 0.00000 -0.00052 0.00142 0.02991 6 R6 0.57884 -0.00813 0.00000 0.04086 7 R7 -0.00418 0.00023 0.00000 0.04238 8 R8 -0.00347 -0.00092 0.00004 0.05272 9 R9 -0.06907 0.00991 0.00000 0.05592 10 R10 -0.00347 0.00042 -0.00084 0.05990 11 R11 -0.00419 0.00256 0.00035 0.06449 12 R12 0.06218 -0.00003 0.00000 0.06525 13 R13 0.00000 -0.00052 0.00000 0.06743 14 R14 0.00347 -0.00092 0.00038 0.06750 15 R15 0.00418 0.00023 -0.00072 0.07311 16 R16 -0.57884 -0.00813 0.00000 0.07774 17 A1 -0.04218 -0.02444 0.00000 0.08009 18 A2 -0.02832 0.02627 -0.00054 0.08089 19 A3 -0.01954 -0.00682 0.00085 0.08250 20 A4 -0.02978 -0.00263 0.00000 0.08787 21 A5 0.00626 -0.00295 0.00000 0.09781 22 A6 0.02338 -0.00178 0.00108 0.10276 23 A7 -0.10651 -0.01846 0.00039 0.14521 24 A8 0.05123 0.01637 0.00000 0.14533 25 A9 0.01127 -0.00991 -0.00123 0.15743 26 A10 -0.04773 0.00913 0.00000 0.16653 27 A11 -0.00739 0.00702 -0.00014 0.19543 28 A12 0.01869 -0.00548 0.00341 0.33049 29 A13 -0.10192 -0.00425 0.00002 0.36029 30 A14 -0.01114 -0.01591 0.00000 0.36030 31 A15 -0.04865 0.03395 -0.00032 0.36030 32 A16 0.02832 0.02627 0.00000 0.36030 33 A17 0.04218 -0.02444 0.00000 0.36059 34 A18 0.01954 -0.00682 -0.00010 0.36059 35 A19 0.02978 -0.00263 0.00000 0.36059 36 A20 -0.00626 -0.00295 0.00003 0.36065 37 A21 -0.02338 -0.00178 0.00000 0.36367 38 A22 -0.01127 -0.00991 0.00000 0.38745 39 A23 -0.05123 0.01637 0.00232 0.39585 40 A24 -0.01869 -0.00548 0.00161 0.41832 41 A25 0.10192 -0.00425 0.00000 0.42998 42 A26 0.04865 0.03395 -0.00651 0.52551 43 A27 0.01114 -0.01591 0.000001000.00000 44 A28 0.10651 -0.01846 0.000001000.00000 45 A29 0.00739 0.00702 0.000001000.00000 46 A30 0.04773 0.00913 0.000001000.00000 47 D1 0.16751 -0.12487 0.000001000.00000 48 D2 0.16182 -0.10623 0.000001000.00000 49 D3 -0.01009 -0.13747 0.000001000.00000 50 D4 -0.01577 -0.11882 0.000001000.00000 51 D5 0.04446 -0.00989 0.000001000.00000 52 D6 0.16438 -0.01442 0.000001000.00000 53 D7 -0.01724 -0.01441 0.000001000.00000 54 D8 0.04592 -0.02886 0.000001000.00000 55 D9 0.16583 -0.03339 0.000001000.00000 56 D10 -0.01578 -0.03338 0.000001000.00000 57 D11 -0.02320 0.18763 0.000001000.00000 58 D12 -0.00963 0.20997 0.000001000.00000 59 D13 0.00265 0.20145 0.000001000.00000 60 D14 -0.02246 0.20209 0.000001000.00000 61 D15 -0.00889 0.22443 0.000001000.00000 62 D16 0.00339 0.21591 0.000001000.00000 63 D17 -0.01295 0.19957 0.000001000.00000 64 D18 0.00062 0.22191 0.000001000.00000 65 D19 0.01290 0.21338 0.000001000.00000 66 D20 -0.06125 -0.15116 0.000001000.00000 67 D21 -0.05557 -0.13251 0.000001000.00000 68 D22 0.01009 -0.13747 0.000001000.00000 69 D23 0.01577 -0.11882 0.000001000.00000 70 D24 -0.16751 -0.12487 0.000001000.00000 71 D25 -0.16182 -0.10623 0.000001000.00000 72 D26 0.01724 -0.01441 0.000001000.00000 73 D27 -0.16438 -0.01442 0.000001000.00000 74 D28 0.01578 -0.03338 0.000001000.00000 75 D29 -0.16583 -0.03339 0.000001000.00000 76 D30 0.06125 -0.15116 0.000001000.00000 77 D31 0.05557 -0.13251 0.000001000.00000 78 D32 0.02320 0.18763 0.000001000.00000 79 D33 0.01295 0.19957 0.000001000.00000 80 D34 0.02246 0.20209 0.000001000.00000 81 D35 -0.00265 0.20145 0.000001000.00000 82 D36 -0.01290 0.21338 0.000001000.00000 83 D37 -0.00339 0.21591 0.000001000.00000 84 D38 0.00963 0.20997 0.000001000.00000 85 D39 -0.00062 0.22191 0.000001000.00000 86 D40 0.00889 0.22443 0.000001000.00000 87 D41 -0.04446 -0.00989 0.000001000.00000 88 D42 -0.04592 -0.02886 0.000001000.00000 RFO step: Lambda0=1.273762055D-02 Lambda=-7.89094265D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.230 Iteration 1 RMS(Cart)= 0.03666027 RMS(Int)= 0.00056193 Iteration 2 RMS(Cart)= 0.00068881 RMS(Int)= 0.00016642 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016642 ClnCor: largest displacement from symmetrization is 8.82D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63549 -0.00076 0.00000 0.00349 0.00346 2.63895 R2 2.03416 0.00006 0.00000 0.00089 0.00089 2.03505 R3 2.02915 0.00000 0.00000 0.00014 0.00014 2.02929 R4 2.60761 -0.00084 0.00000 0.00035 0.00044 2.60804 R5 2.03480 -0.00079 0.00000 -0.00010 -0.00010 2.03471 R6 3.96164 0.00307 0.00000 -0.01089 -0.01093 3.95072 R7 2.02872 -0.00001 0.00000 0.00011 0.00011 2.02884 R8 2.03342 -0.00022 0.00000 -0.00042 -0.00042 2.03300 R9 2.63549 -0.00076 0.00000 0.00349 0.00346 2.63895 R10 2.02915 0.00000 0.00000 0.00014 0.00014 2.02929 R11 2.03416 0.00006 0.00000 0.00089 0.00089 2.03505 R12 2.60761 -0.00084 0.00000 0.00035 0.00044 2.60804 R13 2.03480 -0.00079 0.00000 -0.00010 -0.00010 2.03471 R14 2.03342 -0.00022 0.00000 -0.00042 -0.00042 2.03300 R15 2.02872 -0.00001 0.00000 0.00011 0.00011 2.02884 R16 3.96164 0.00307 0.00000 -0.01089 -0.01093 3.95072 A1 2.02995 -0.00004 0.00000 -0.00876 -0.00863 2.02132 A2 2.12729 -0.00016 0.00000 0.00781 0.00783 2.13512 A3 1.98899 0.00008 0.00000 -0.00317 -0.00322 1.98577 A4 2.08863 0.00221 0.00000 0.00000 -0.00032 2.08831 A5 2.05390 -0.00117 0.00000 -0.00126 -0.00120 2.05270 A6 2.05755 -0.00108 0.00000 -0.00078 -0.00060 2.05695 A7 1.75771 0.00059 0.00000 -0.00140 -0.00175 1.75595 A8 2.15322 -0.00054 0.00000 0.00370 0.00374 2.15696 A9 2.02343 0.00029 0.00000 -0.00295 -0.00291 2.02052 A10 1.73553 0.00082 0.00000 0.00375 0.00404 1.73957 A11 1.65021 -0.00103 0.00000 0.00127 0.00121 1.65142 A12 1.99736 0.00002 0.00000 -0.00269 -0.00272 1.99464 A13 1.81358 0.00037 0.00000 0.00299 0.00232 1.81591 A14 1.54310 -0.00041 0.00000 -0.00490 -0.00462 1.53848 A15 1.84680 0.00023 0.00000 0.01071 0.01093 1.85774 A16 2.12729 -0.00016 0.00000 0.00781 0.00783 2.13512 A17 2.02995 -0.00004 0.00000 -0.00876 -0.00863 2.02132 A18 1.98899 0.00008 0.00000 -0.00317 -0.00322 1.98577 A19 2.08863 0.00221 0.00000 0.00000 -0.00032 2.08831 A20 2.05390 -0.00117 0.00000 -0.00126 -0.00120 2.05270 A21 2.05755 -0.00108 0.00000 -0.00078 -0.00060 2.05695 A22 2.02343 0.00029 0.00000 -0.00295 -0.00291 2.02052 A23 2.15322 -0.00054 0.00000 0.00370 0.00374 2.15696 A24 1.99736 0.00002 0.00000 -0.00269 -0.00272 1.99464 A25 1.81358 0.00037 0.00000 0.00299 0.00232 1.81591 A26 1.84680 0.00023 0.00000 0.01071 0.01093 1.85774 A27 1.54310 -0.00041 0.00000 -0.00490 -0.00462 1.53848 A28 1.75771 0.00059 0.00000 -0.00140 -0.00175 1.75595 A29 1.65021 -0.00103 0.00000 0.00127 0.00121 1.65142 A30 1.73553 0.00082 0.00000 0.00375 0.00404 1.73957 D1 2.80275 0.00045 0.00000 -0.04068 -0.04082 2.76193 D2 0.09645 0.00086 0.00000 -0.03542 -0.03546 0.06099 D3 -0.91034 0.00025 0.00000 -0.04984 -0.04977 -0.96011 D4 2.66654 0.00066 0.00000 -0.04458 -0.04440 2.62214 D5 -1.30585 0.00239 0.00000 0.00621 0.00653 -1.29932 D6 3.07616 0.00114 0.00000 0.00094 0.00113 3.07729 D7 0.44771 0.00160 0.00000 0.00609 0.00618 0.45389 D8 1.39956 0.00195 0.00000 0.00082 0.00101 1.40057 D9 -0.50162 0.00070 0.00000 -0.00445 -0.00439 -0.50601 D10 -3.13007 0.00116 0.00000 0.00070 0.00066 -3.12941 D11 0.56837 -0.00211 0.00000 0.05367 0.05364 0.62200 D12 2.70666 -0.00234 0.00000 0.06079 0.06078 2.76743 D13 -1.57845 -0.00236 0.00000 0.05707 0.05708 -1.52137 D14 2.78132 -0.00219 0.00000 0.05851 0.05851 2.83983 D15 -1.36358 -0.00242 0.00000 0.06564 0.06565 -1.29793 D16 0.63451 -0.00244 0.00000 0.06192 0.06195 0.69646 D17 -1.48216 -0.00226 0.00000 0.05666 0.05667 -1.42549 D18 0.65613 -0.00249 0.00000 0.06379 0.06381 0.71994 D19 2.65421 -0.00251 0.00000 0.06007 0.06011 2.71432 D20 0.78122 -0.00006 0.00000 -0.05133 -0.05133 0.72989 D21 -1.92509 0.00035 0.00000 -0.04607 -0.04596 -1.97105 D22 -0.91034 0.00025 0.00000 -0.04984 -0.04977 -0.96011 D23 2.66654 0.00066 0.00000 -0.04458 -0.04440 2.62214 D24 2.80275 0.00045 0.00000 -0.04068 -0.04082 2.76193 D25 0.09645 0.00086 0.00000 -0.03542 -0.03546 0.06099 D26 0.44771 0.00160 0.00000 0.00609 0.00618 0.45389 D27 3.07616 0.00114 0.00000 0.00094 0.00113 3.07729 D28 -3.13007 0.00116 0.00000 0.00070 0.00066 -3.12941 D29 -0.50162 0.00070 0.00000 -0.00445 -0.00439 -0.50601 D30 0.78122 -0.00006 0.00000 -0.05133 -0.05133 0.72989 D31 -1.92509 0.00035 0.00000 -0.04607 -0.04596 -1.97105 D32 0.56837 -0.00211 0.00000 0.05367 0.05364 0.62200 D33 -1.48216 -0.00226 0.00000 0.05666 0.05667 -1.42549 D34 2.78132 -0.00219 0.00000 0.05851 0.05851 2.83983 D35 -1.57845 -0.00236 0.00000 0.05707 0.05708 -1.52137 D36 2.65421 -0.00251 0.00000 0.06007 0.06011 2.71432 D37 0.63451 -0.00244 0.00000 0.06192 0.06195 0.69646 D38 2.70666 -0.00234 0.00000 0.06079 0.06078 2.76743 D39 0.65613 -0.00249 0.00000 0.06379 0.06381 0.71994 D40 -1.36358 -0.00242 0.00000 0.06564 0.06565 -1.29793 D41 -1.30585 0.00239 0.00000 0.00621 0.00653 -1.29932 D42 1.39956 0.00195 0.00000 0.00082 0.00101 1.40057 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.108748 0.001800 NO RMS Displacement 0.036657 0.001200 NO Predicted change in Energy= 2.996353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136842 -0.894227 2.429642 2 6 0 0.025905 -1.115196 1.688472 3 6 0 0.513221 -0.117326 0.869019 4 6 0 -0.856217 -0.211168 -0.707865 5 6 0 -2.068168 -0.519319 -0.086289 6 6 0 -2.404906 0.102029 1.099147 7 1 0 -1.663821 -1.777173 2.749669 8 1 0 0.276128 -2.133600 1.444407 9 1 0 -2.502725 -1.483107 -0.290250 10 1 0 -1.961000 1.068140 1.263334 11 1 0 -3.342953 -0.043858 1.600575 12 1 0 -1.241677 -0.061021 3.098927 13 1 0 1.430245 -0.197505 0.316494 14 1 0 0.252630 0.887814 1.150384 15 1 0 -0.580311 0.795202 -0.961361 16 1 0 -0.480105 -0.950548 -1.394579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396474 0.000000 3 C 2.400380 1.380117 0.000000 4 C 3.223239 2.708844 2.090630 0.000000 5 C 2.708844 2.808912 2.781687 1.396474 0.000000 6 C 2.090630 2.781687 2.935395 2.400380 1.380117 7 H 1.076902 2.102267 3.321363 3.880611 3.128635 8 H 2.122079 1.076721 2.110129 3.100037 3.231821 9 H 3.100037 3.231821 3.507876 2.122079 1.076721 10 H 2.427013 2.982530 2.771747 2.596690 2.086383 11 H 2.505476 3.536198 3.925641 3.397168 2.167176 12 H 1.073855 2.169662 2.838191 3.829203 3.322459 13 H 3.397168 2.167176 1.073613 2.505476 3.536198 14 H 2.596690 2.086383 1.075816 2.427013 2.982530 15 H 3.829203 3.322459 2.319226 1.073855 2.169662 16 H 3.880611 3.128635 2.608607 1.076902 2.102267 6 7 8 9 10 6 C 0.000000 7 H 2.608607 0.000000 8 H 3.507876 2.365197 0.000000 9 H 2.110129 3.167229 3.339791 0.000000 10 H 1.075816 3.223866 3.910073 3.035778 0.000000 11 H 1.073613 2.672879 4.182005 2.520444 1.805565 12 H 2.319226 1.801490 3.055611 3.885755 2.271967 13 H 3.925641 4.241337 2.520444 4.182005 3.741511 14 H 2.771747 3.651391 3.035778 3.910073 2.223833 15 H 2.838191 4.643582 3.885755 3.055611 2.632501 16 H 3.321363 4.388540 3.167229 2.365197 3.651391 11 12 13 14 15 11 H 0.000000 12 H 2.580837 0.000000 13 H 4.945290 3.860017 0.000000 14 H 3.741511 2.632501 1.805565 0.000000 15 H 3.860017 4.201959 2.580837 2.271967 0.000000 16 H 4.241337 4.643582 2.672879 3.223866 1.801490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473252 1.540568 -0.111832 2 6 0 -1.324377 0.467464 -0.384179 3 6 0 -1.324377 -0.632583 0.449260 4 6 0 0.473252 -1.540568 -0.111832 5 6 0 1.324377 -0.467464 -0.384179 6 6 0 1.324377 0.632583 0.449260 7 1 0 -0.243747 2.180690 -0.946871 8 1 0 -1.637841 0.325620 -1.404448 9 1 0 1.637841 -0.325620 -1.404448 10 1 0 1.016524 0.450596 1.463897 11 1 0 1.991304 1.465838 0.332900 12 1 0 -0.472569 2.047143 0.835030 13 1 0 -1.991304 -1.465838 0.332900 14 1 0 -1.016524 -0.450596 1.463897 15 1 0 0.472569 -2.047143 0.835030 16 1 0 0.243747 -2.180690 -0.946871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088685 3.8406170 2.5216806 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.0030760147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.585925273 A.U. after 10 cycles Convg = 0.4923D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002033595 -0.003844148 -0.001139640 2 6 -0.003206876 0.001606830 0.002250788 3 6 0.002356082 -0.000964488 0.002090904 4 6 -0.002720280 -0.003540001 -0.000529362 5 6 0.003525829 0.001822974 -0.001475567 6 6 -0.002403958 0.000449663 -0.002207267 7 1 -0.001142738 0.002048159 0.003982522 8 1 0.000480309 0.000897936 -0.000135539 9 1 -0.000320254 0.000823186 0.000524556 10 1 -0.003580941 0.000885725 0.002757454 11 1 -0.000388217 -0.004159533 -0.001964221 12 1 0.002876441 0.002379621 -0.002519303 13 1 -0.000426057 -0.004596612 -0.000014886 14 1 0.003787330 0.001333641 -0.002255822 15 1 -0.002511796 0.001541526 0.003405580 16 1 0.001641531 0.003315521 -0.002770197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596612 RMS 0.002364836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002908019 RMS 0.001491240 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 --- 0.00547 0.01345 0.01650 0.02117 0.02992 Eigenvalues --- 0.04074 0.04250 0.05272 0.05587 0.05961 Eigenvalues --- 0.06455 0.06531 0.06723 0.06778 0.07338 Eigenvalues --- 0.07750 0.07992 0.08076 0.08239 0.08811 Eigenvalues --- 0.09794 0.10295 0.14481 0.14501 0.15707 Eigenvalues --- 0.16833 0.19654 0.32982 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38668 0.39506 0.41919 Eigenvalues --- 0.42947 0.524541000.000001000.000001000.00000 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: D15 D40 D39 D18 D16 1 0.22427 0.22427 0.22071 0.22071 0.21558 D37 D19 D36 D12 D38 1 0.21558 0.21202 0.21202 0.20999 0.20999 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07009 0.01077 -0.01129 0.00547 2 R2 0.00419 0.00285 0.00000 0.01345 3 R3 0.00348 0.00040 0.00284 0.01650 4 R4 -0.06155 0.00064 0.00000 0.02117 5 R5 0.00000 -0.00039 0.00126 0.02992 6 R6 0.57915 -0.00995 0.00000 0.04074 7 R7 -0.00418 0.00025 0.00000 0.04250 8 R8 -0.00348 -0.00177 -0.00004 0.05272 9 R9 -0.07009 0.01077 0.00000 0.05587 10 R10 -0.00348 0.00040 -0.00107 0.05961 11 R11 -0.00419 0.00285 0.00046 0.06455 12 R12 0.06155 0.00064 0.00000 0.06531 13 R13 0.00000 -0.00039 0.00000 0.06723 14 R14 0.00348 -0.00177 -0.00026 0.06778 15 R15 0.00418 0.00025 -0.00055 0.07338 16 R16 -0.57915 -0.00995 0.00000 0.07750 17 A1 -0.04199 -0.02718 0.00000 0.07992 18 A2 -0.02941 0.02918 -0.00052 0.08076 19 A3 -0.01981 -0.00765 0.00079 0.08239 20 A4 -0.03155 -0.00152 0.00000 0.08811 21 A5 0.00770 -0.00434 0.00000 0.09794 22 A6 0.02388 -0.00256 -0.00106 0.10295 23 A7 -0.10615 -0.01933 0.00038 0.14481 24 A8 0.05260 0.01534 0.00000 0.14501 25 A9 0.01037 -0.00864 -0.00095 0.15707 26 A10 -0.04884 0.01269 0.00000 0.16833 27 A11 -0.00651 0.00731 -0.00040 0.19654 28 A12 0.01890 -0.00719 0.00328 0.32982 29 A13 -0.10094 -0.00421 0.00002 0.36029 30 A14 -0.01097 -0.01240 0.00000 0.36030 31 A15 -0.04954 0.03237 0.00000 0.36030 32 A16 0.02941 0.02918 -0.00039 0.36030 33 A17 0.04199 -0.02718 0.00000 0.36059 34 A18 0.01981 -0.00765 -0.00010 0.36059 35 A19 0.03155 -0.00152 0.00000 0.36059 36 A20 -0.00770 -0.00434 0.00004 0.36065 37 A21 -0.02388 -0.00256 0.00000 0.36367 38 A22 -0.01037 -0.00864 0.00000 0.38668 39 A23 -0.05260 0.01534 0.00217 0.39506 40 A24 -0.01890 -0.00719 0.00157 0.41919 41 A25 0.10094 -0.00421 0.00000 0.42947 42 A26 0.04954 0.03237 -0.00595 0.52454 43 A27 0.01097 -0.01240 0.000001000.00000 44 A28 0.10615 -0.01933 0.000001000.00000 45 A29 0.00651 0.00731 0.000001000.00000 46 A30 0.04884 0.01269 0.000001000.00000 47 D1 0.16748 -0.13185 0.000001000.00000 48 D2 0.16117 -0.11064 0.000001000.00000 49 D3 -0.00974 -0.14616 0.000001000.00000 50 D4 -0.01604 -0.12495 0.000001000.00000 51 D5 0.04217 0.00132 0.000001000.00000 52 D6 0.16341 -0.00660 0.000001000.00000 53 D7 -0.01815 -0.00289 0.000001000.00000 54 D8 0.04443 -0.02039 0.000001000.00000 55 D9 0.16567 -0.02831 0.000001000.00000 56 D10 -0.01590 -0.02459 0.000001000.00000 57 D11 -0.02528 0.18365 0.000001000.00000 58 D12 -0.01026 0.20999 0.000001000.00000 59 D13 0.00226 0.20130 0.000001000.00000 60 D14 -0.02405 0.19793 0.000001000.00000 61 D15 -0.00902 0.22427 0.000001000.00000 62 D16 0.00350 0.21558 0.000001000.00000 63 D17 -0.01445 0.19437 0.000001000.00000 64 D18 0.00058 0.22071 0.000001000.00000 65 D19 0.01310 0.21202 0.000001000.00000 66 D20 -0.06147 -0.15464 0.000001000.00000 67 D21 -0.05517 -0.13342 0.000001000.00000 68 D22 0.00974 -0.14616 0.000001000.00000 69 D23 0.01604 -0.12495 0.000001000.00000 70 D24 -0.16748 -0.13185 0.000001000.00000 71 D25 -0.16117 -0.11064 0.000001000.00000 72 D26 0.01815 -0.00289 0.000001000.00000 73 D27 -0.16341 -0.00660 0.000001000.00000 74 D28 0.01590 -0.02459 0.000001000.00000 75 D29 -0.16567 -0.02831 0.000001000.00000 76 D30 0.06147 -0.15464 0.000001000.00000 77 D31 0.05517 -0.13342 0.000001000.00000 78 D32 0.02528 0.18365 0.000001000.00000 79 D33 0.01445 0.19437 0.000001000.00000 80 D34 0.02405 0.19793 0.000001000.00000 81 D35 -0.00226 0.20130 0.000001000.00000 82 D36 -0.01310 0.21202 0.000001000.00000 83 D37 -0.00350 0.21558 0.000001000.00000 84 D38 0.01026 0.20999 0.000001000.00000 85 D39 -0.00058 0.22071 0.000001000.00000 86 D40 0.00902 0.22427 0.000001000.00000 87 D41 -0.04217 0.00132 0.000001000.00000 88 D42 -0.04443 -0.02039 0.000001000.00000 RFO step: Lambda0=1.435360403D-02 Lambda=-6.96751739D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.03633184 RMS(Int)= 0.00057026 Iteration 2 RMS(Cart)= 0.00069386 RMS(Int)= 0.00016251 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016251 ClnCor: largest displacement from symmetrization is 4.98D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63895 -0.00066 0.00000 0.00375 0.00372 2.64268 R2 2.03505 0.00006 0.00000 0.00098 0.00098 2.03603 R3 2.02929 0.00000 0.00000 0.00013 0.00013 2.02942 R4 2.60804 -0.00075 0.00000 0.00055 0.00063 2.60867 R5 2.03471 -0.00071 0.00000 -0.00004 -0.00004 2.03466 R6 3.95072 0.00291 0.00000 -0.01087 -0.01091 3.93981 R7 2.02884 -0.00001 0.00000 0.00012 0.00012 2.02895 R8 2.03300 -0.00026 0.00000 -0.00071 -0.00071 2.03229 R9 2.63895 -0.00066 0.00000 0.00375 0.00372 2.64268 R10 2.02929 0.00000 0.00000 0.00013 0.00013 2.02942 R11 2.03505 0.00006 0.00000 0.00098 0.00098 2.03603 R12 2.60804 -0.00075 0.00000 0.00055 0.00063 2.60867 R13 2.03471 -0.00071 0.00000 -0.00004 -0.00004 2.03466 R14 2.03300 -0.00026 0.00000 -0.00071 -0.00071 2.03229 R15 2.02884 -0.00001 0.00000 0.00012 0.00012 2.02895 R16 3.95072 0.00291 0.00000 -0.01087 -0.01091 3.93981 A1 2.02132 0.00001 0.00000 -0.00972 -0.00958 2.01173 A2 2.13512 -0.00018 0.00000 0.00888 0.00891 2.14403 A3 1.98577 0.00009 0.00000 -0.00336 -0.00341 1.98236 A4 2.08831 0.00212 0.00000 0.00042 0.00010 2.08841 A5 2.05270 -0.00111 0.00000 -0.00169 -0.00163 2.05107 A6 2.05695 -0.00103 0.00000 -0.00105 -0.00088 2.05607 A7 1.75595 0.00043 0.00000 -0.00202 -0.00236 1.75359 A8 2.15696 -0.00052 0.00000 0.00337 0.00341 2.16038 A9 2.02052 0.00032 0.00000 -0.00246 -0.00243 2.01809 A10 1.73957 0.00076 0.00000 0.00476 0.00505 1.74461 A11 1.65142 -0.00087 0.00000 0.00164 0.00158 1.65301 A12 1.99464 0.00001 0.00000 -0.00323 -0.00326 1.99138 A13 1.81591 0.00036 0.00000 0.00281 0.00217 1.81807 A14 1.53848 -0.00030 0.00000 -0.00354 -0.00327 1.53521 A15 1.85774 0.00004 0.00000 0.00986 0.01008 1.86781 A16 2.13512 -0.00018 0.00000 0.00888 0.00891 2.14403 A17 2.02132 0.00001 0.00000 -0.00972 -0.00958 2.01173 A18 1.98577 0.00009 0.00000 -0.00336 -0.00341 1.98236 A19 2.08831 0.00212 0.00000 0.00042 0.00010 2.08841 A20 2.05270 -0.00111 0.00000 -0.00169 -0.00163 2.05107 A21 2.05695 -0.00103 0.00000 -0.00105 -0.00088 2.05607 A22 2.02052 0.00032 0.00000 -0.00246 -0.00243 2.01809 A23 2.15696 -0.00052 0.00000 0.00337 0.00341 2.16038 A24 1.99464 0.00001 0.00000 -0.00323 -0.00326 1.99138 A25 1.81591 0.00036 0.00000 0.00281 0.00217 1.81807 A26 1.85774 0.00004 0.00000 0.00986 0.01008 1.86781 A27 1.53848 -0.00030 0.00000 -0.00354 -0.00327 1.53521 A28 1.75595 0.00043 0.00000 -0.00202 -0.00236 1.75359 A29 1.65142 -0.00087 0.00000 0.00164 0.00158 1.65301 A30 1.73957 0.00076 0.00000 0.00476 0.00505 1.74461 D1 2.76193 0.00072 0.00000 -0.04270 -0.04283 2.71910 D2 0.06099 0.00104 0.00000 -0.03675 -0.03678 0.02421 D3 -0.96011 0.00060 0.00000 -0.05205 -0.05198 -1.01209 D4 2.62214 0.00093 0.00000 -0.04610 -0.04593 2.57621 D5 -1.29932 0.00211 0.00000 0.00902 0.00933 -1.28998 D6 3.07729 0.00103 0.00000 0.00305 0.00323 3.08052 D7 0.45389 0.00143 0.00000 0.00914 0.00923 0.46312 D8 1.40057 0.00177 0.00000 0.00290 0.00308 1.40365 D9 -0.50601 0.00069 0.00000 -0.00307 -0.00302 -0.50903 D10 -3.12941 0.00108 0.00000 0.00302 0.00298 -3.12643 D11 0.62200 -0.00239 0.00000 0.05217 0.05213 0.67413 D12 2.76743 -0.00262 0.00000 0.06076 0.06073 2.82817 D13 -1.52137 -0.00261 0.00000 0.05711 0.05711 -1.46425 D14 2.83983 -0.00252 0.00000 0.05682 0.05680 2.89663 D15 -1.29793 -0.00274 0.00000 0.06540 0.06541 -1.23252 D16 0.69646 -0.00274 0.00000 0.06175 0.06179 0.75825 D17 -1.42549 -0.00258 0.00000 0.05469 0.05468 -1.37081 D18 0.71994 -0.00280 0.00000 0.06327 0.06329 0.78323 D19 2.71432 -0.00280 0.00000 0.05962 0.05967 2.77399 D20 0.72989 0.00042 0.00000 -0.05162 -0.05161 0.67827 D21 -1.97105 0.00074 0.00000 -0.04567 -0.04556 -2.01662 D22 -0.96011 0.00060 0.00000 -0.05205 -0.05198 -1.01209 D23 2.62214 0.00093 0.00000 -0.04610 -0.04593 2.57621 D24 2.76193 0.00072 0.00000 -0.04270 -0.04283 2.71910 D25 0.06099 0.00104 0.00000 -0.03675 -0.03678 0.02421 D26 0.45389 0.00143 0.00000 0.00914 0.00923 0.46312 D27 3.07729 0.00103 0.00000 0.00305 0.00323 3.08052 D28 -3.12941 0.00108 0.00000 0.00302 0.00298 -3.12643 D29 -0.50601 0.00069 0.00000 -0.00307 -0.00302 -0.50903 D30 0.72989 0.00042 0.00000 -0.05162 -0.05161 0.67827 D31 -1.97105 0.00074 0.00000 -0.04567 -0.04556 -2.01662 D32 0.62200 -0.00239 0.00000 0.05217 0.05213 0.67413 D33 -1.42549 -0.00258 0.00000 0.05469 0.05468 -1.37081 D34 2.83983 -0.00252 0.00000 0.05682 0.05680 2.89663 D35 -1.52137 -0.00261 0.00000 0.05711 0.05711 -1.46425 D36 2.71432 -0.00280 0.00000 0.05962 0.05967 2.77399 D37 0.69646 -0.00274 0.00000 0.06175 0.06179 0.75825 D38 2.76743 -0.00262 0.00000 0.06076 0.06073 2.82817 D39 0.71994 -0.00280 0.00000 0.06327 0.06329 0.78323 D40 -1.29793 -0.00274 0.00000 0.06540 0.06541 -1.23252 D41 -1.29932 0.00211 0.00000 0.00902 0.00933 -1.28998 D42 1.40057 0.00177 0.00000 0.00290 0.00308 1.40365 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.107432 0.001800 NO RMS Displacement 0.036337 0.001200 NO Predicted change in Energy= 3.454011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142741 -0.914494 2.418231 2 6 0 0.037136 -1.102958 1.691583 3 6 0 0.502073 -0.095263 0.870591 4 6 0 -0.854423 -0.235053 -0.706434 5 6 0 -2.076945 -0.505161 -0.083435 6 6 0 -2.390006 0.120319 1.106695 7 1 0 -1.659436 -1.817469 2.698407 8 1 0 0.318699 -2.114614 1.453780 9 1 0 -2.540897 -1.454791 -0.288932 10 1 0 -1.918449 1.073040 1.269568 11 1 0 -3.329535 0.003919 1.613171 12 1 0 -1.274058 -0.109848 3.117239 13 1 0 1.425930 -0.147386 0.326025 14 1 0 0.211881 0.902289 1.148529 15 1 0 -0.556301 0.754008 -1.000019 16 1 0 -0.493524 -1.007399 -1.365274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398444 0.000000 3 C 2.402445 1.380450 0.000000 4 C 3.210653 2.701596 2.084858 0.000000 5 C 2.701596 2.824427 2.780201 1.398444 0.000000 6 C 2.084858 2.780201 2.909698 2.402445 1.380450 7 H 1.077421 2.098232 3.313461 3.839925 3.104047 8 H 2.122796 1.076697 2.109861 3.094429 3.269936 9 H 3.094429 3.269936 3.528807 2.122796 1.076697 10 H 2.423105 2.955905 2.717175 2.597661 2.084816 11 H 2.504730 3.544827 3.904162 3.400566 2.169473 12 H 1.073924 2.176693 2.863962 3.848668 3.323434 13 H 3.400566 2.169473 1.073677 2.504730 3.544827 14 H 2.597661 2.084816 1.075440 2.423105 2.955905 15 H 3.848668 3.323434 2.310974 1.073924 2.176693 16 H 3.839925 3.104047 2.611953 1.077421 2.098232 6 7 8 9 10 6 C 0.000000 7 H 2.611953 0.000000 8 H 3.528807 2.355930 0.000000 9 H 2.109861 3.135714 3.413166 0.000000 10 H 1.075440 3.234766 3.898706 3.034188 0.000000 11 H 1.073677 2.698967 4.221753 2.523446 1.803399 12 H 2.310974 1.799974 3.053369 3.875017 2.286559 13 H 3.904162 4.235193 2.523446 4.221753 3.683013 14 H 2.717175 3.647058 3.034188 3.898706 2.140586 15 H 2.863962 4.637646 3.875017 3.053369 2.666131 16 H 3.313461 4.304540 3.135714 2.355930 3.647058 11 12 13 14 15 11 H 0.000000 12 H 2.549539 0.000000 13 H 4.928903 3.883584 0.000000 14 H 3.683013 2.666131 1.803399 0.000000 15 H 3.883584 4.267697 2.549539 2.286559 0.000000 16 H 4.235193 4.637646 2.698967 3.234766 1.799974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435080 1.545244 -0.137086 2 6 0 -1.323859 0.491676 -0.373121 3 6 0 -1.323859 -0.603310 0.467502 4 6 0 0.435080 -1.545244 -0.137086 5 6 0 1.323859 -0.491676 -0.373121 6 6 0 1.323859 0.603310 0.467502 7 1 0 -0.191962 2.143692 -0.999403 8 1 0 -1.670342 0.349832 -1.382629 9 1 0 1.670342 -0.349832 -1.382629 10 1 0 0.984834 0.419081 1.471341 11 1 0 2.012458 1.422510 0.380761 12 1 0 -0.413593 2.093382 0.786166 13 1 0 -2.012458 -1.422510 0.380761 14 1 0 -0.984834 -0.419081 1.471341 15 1 0 0.413593 -2.093382 0.786166 16 1 0 0.191962 -2.143692 -0.999403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6140103 3.8425328 2.5338814 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.1420823624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.582464709 A.U. after 10 cycles Convg = 0.4775D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002249920 -0.003918707 -0.000985277 2 6 -0.003759073 0.000993353 0.001876144 3 6 0.002528243 -0.000599377 0.002555086 4 6 -0.002940037 -0.003502342 -0.000692066 5 6 0.003946484 0.001021934 -0.001420639 6 6 -0.002490817 0.001001834 -0.002464121 7 1 -0.001403009 0.002145831 0.004594233 8 1 0.000109229 0.000857723 -0.000664958 9 1 0.000016710 0.000496547 0.000971057 10 1 -0.003786296 0.001011738 0.003170289 11 1 -0.000625068 -0.004543784 -0.002225118 12 1 0.003208554 0.002943319 -0.002801968 13 1 -0.000270858 -0.005090404 0.000047551 14 1 0.004027825 0.001585510 -0.002583246 15 1 -0.002750769 0.001979386 0.003914622 16 1 0.001938961 0.003617439 -0.003291590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005090404 RMS 0.002585079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003140796 RMS 0.001597895 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 --- 0.00586 0.01326 0.01640 0.02120 0.02994 Eigenvalues --- 0.04065 0.04265 0.05276 0.05579 0.05933 Eigenvalues --- 0.06451 0.06534 0.06708 0.06809 0.07372 Eigenvalues --- 0.07728 0.07971 0.08057 0.08228 0.08833 Eigenvalues --- 0.09802 0.10310 0.14437 0.14466 0.15673 Eigenvalues --- 0.17016 0.19767 0.32909 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38594 0.39426 0.42010 Eigenvalues --- 0.42893 0.523521000.000001000.000001000.00000 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: D15 D40 D18 D39 D16 1 0.22332 0.22332 0.21877 0.21877 0.21447 D37 D19 D36 D12 D38 1 0.21447 0.20992 0.20992 0.20973 0.20973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07128 0.01175 -0.01281 0.00586 2 R2 0.00419 0.00323 0.00000 0.01326 3 R3 0.00348 0.00038 0.00279 0.01640 4 R4 -0.06084 0.00146 0.00000 0.02120 5 R5 0.00000 -0.00025 0.00120 0.02994 6 R6 0.57949 -0.01324 0.00000 0.04065 7 R7 -0.00419 0.00031 0.00000 0.04265 8 R8 -0.00348 -0.00261 -0.00011 0.05276 9 R9 -0.07128 0.01175 0.00000 0.05579 10 R10 -0.00348 0.00038 -0.00135 0.05933 11 R11 -0.00419 0.00323 0.00056 0.06451 12 R12 0.06084 0.00146 0.00000 0.06534 13 R13 0.00000 -0.00025 0.00000 0.06708 14 R14 0.00348 -0.00261 -0.00017 0.06809 15 R15 0.00419 0.00031 -0.00041 0.07372 16 R16 -0.57949 -0.01324 0.00000 0.07728 17 A1 -0.04167 -0.03019 0.00000 0.07971 18 A2 -0.03058 0.03215 -0.00050 0.08057 19 A3 -0.02010 -0.00882 0.00076 0.08228 20 A4 -0.03297 -0.00014 0.00000 0.08833 21 A5 0.00904 -0.00604 0.00000 0.09802 22 A6 0.02417 -0.00367 -0.00108 0.10310 23 A7 -0.10577 -0.01995 0.00034 0.14437 24 A8 0.05402 0.01386 0.00000 0.14466 25 A9 0.00950 -0.00715 -0.00064 0.15673 26 A10 -0.05008 0.01595 0.00000 0.17016 27 A11 -0.00549 0.00840 -0.00064 0.19767 28 A12 0.01917 -0.00903 0.00317 0.32909 29 A13 -0.09990 -0.00363 0.00001 0.36029 30 A14 -0.01070 -0.00795 0.00000 0.36030 31 A15 -0.05058 0.03021 0.00000 0.36030 32 A16 0.03058 0.03215 -0.00044 0.36030 33 A17 0.04167 -0.03019 0.00000 0.36059 34 A18 0.02010 -0.00882 -0.00011 0.36059 35 A19 0.03297 -0.00014 0.00000 0.36059 36 A20 -0.00904 -0.00604 0.00007 0.36065 37 A21 -0.02417 -0.00367 0.00000 0.36367 38 A22 -0.00950 -0.00715 0.00000 0.38594 39 A23 -0.05402 0.01386 0.00204 0.39426 40 A24 -0.01917 -0.00903 0.00151 0.42010 41 A25 0.09990 -0.00363 0.00000 0.42893 42 A26 0.05058 0.03021 -0.00542 0.52352 43 A27 0.01070 -0.00795 0.000001000.00000 44 A28 0.10577 -0.01995 0.000001000.00000 45 A29 0.00549 0.00840 0.000001000.00000 46 A30 0.05008 0.01595 0.000001000.00000 47 D1 0.16746 -0.13962 0.000001000.00000 48 D2 0.16047 -0.11501 0.000001000.00000 49 D3 -0.00938 -0.15678 0.000001000.00000 50 D4 -0.01637 -0.13216 0.000001000.00000 51 D5 0.03968 0.01322 0.000001000.00000 52 D6 0.16234 0.00228 0.000001000.00000 53 D7 -0.01917 0.01043 0.000001000.00000 54 D8 0.04283 -0.01206 0.000001000.00000 55 D9 0.16549 -0.02300 0.000001000.00000 56 D10 -0.01602 -0.01485 0.000001000.00000 57 D11 -0.02727 0.17900 0.000001000.00000 58 D12 -0.01087 0.20973 0.000001000.00000 59 D13 0.00188 0.20088 0.000001000.00000 60 D14 -0.02560 0.19259 0.000001000.00000 61 D15 -0.00919 0.22332 0.000001000.00000 62 D16 0.00356 0.21447 0.000001000.00000 63 D17 -0.01590 0.18804 0.000001000.00000 64 D18 0.00051 0.21877 0.000001000.00000 65 D19 0.01326 0.20992 0.000001000.00000 66 D20 -0.06169 -0.15841 0.000001000.00000 67 D21 -0.05470 -0.13379 0.000001000.00000 68 D22 0.00938 -0.15678 0.000001000.00000 69 D23 0.01637 -0.13216 0.000001000.00000 70 D24 -0.16746 -0.13962 0.000001000.00000 71 D25 -0.16047 -0.11501 0.000001000.00000 72 D26 0.01917 0.01043 0.000001000.00000 73 D27 -0.16234 0.00228 0.000001000.00000 74 D28 0.01602 -0.01485 0.000001000.00000 75 D29 -0.16549 -0.02300 0.000001000.00000 76 D30 0.06169 -0.15841 0.000001000.00000 77 D31 0.05470 -0.13379 0.000001000.00000 78 D32 0.02727 0.17900 0.000001000.00000 79 D33 0.01590 0.18804 0.000001000.00000 80 D34 0.02560 0.19259 0.000001000.00000 81 D35 -0.00188 0.20088 0.000001000.00000 82 D36 -0.01326 0.20992 0.000001000.00000 83 D37 -0.00356 0.21447 0.000001000.00000 84 D38 0.01087 0.20973 0.000001000.00000 85 D39 -0.00051 0.21877 0.000001000.00000 86 D40 0.00919 0.22332 0.000001000.00000 87 D41 -0.03968 0.01322 0.000001000.00000 88 D42 -0.04283 -0.01206 0.000001000.00000 RFO step: Lambda0=1.607368590D-02 Lambda=-6.69353770D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.03596025 RMS(Int)= 0.00058444 Iteration 2 RMS(Cart)= 0.00070559 RMS(Int)= 0.00015757 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015757 ClnCor: largest displacement from symmetrization is 1.28D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64268 -0.00058 0.00000 0.00405 0.00404 2.64671 R2 2.03603 0.00007 0.00000 0.00110 0.00110 2.03713 R3 2.02942 -0.00001 0.00000 0.00012 0.00012 2.02954 R4 2.60867 -0.00066 0.00000 0.00081 0.00088 2.60955 R5 2.03466 -0.00063 0.00000 0.00001 0.00001 2.03467 R6 3.93981 0.00274 0.00000 -0.01176 -0.01179 3.92802 R7 2.02895 -0.00001 0.00000 0.00014 0.00014 2.02909 R8 2.03229 -0.00028 0.00000 -0.00098 -0.00098 2.03130 R9 2.64268 -0.00058 0.00000 0.00405 0.00404 2.64671 R10 2.02942 -0.00001 0.00000 0.00012 0.00012 2.02954 R11 2.03603 0.00007 0.00000 0.00110 0.00110 2.03713 R12 2.60867 -0.00066 0.00000 0.00081 0.00088 2.60955 R13 2.03466 -0.00063 0.00000 0.00001 0.00001 2.03467 R14 2.03229 -0.00028 0.00000 -0.00098 -0.00098 2.03130 R15 2.02895 -0.00001 0.00000 0.00014 0.00014 2.02909 R16 3.93981 0.00274 0.00000 -0.01176 -0.01179 3.92802 A1 2.01173 0.00008 0.00000 -0.01078 -0.01065 2.00108 A2 2.14403 -0.00023 0.00000 0.00992 0.00995 2.15398 A3 1.98236 0.00010 0.00000 -0.00371 -0.00377 1.97860 A4 2.08841 0.00203 0.00000 0.00094 0.00061 2.08902 A5 2.05107 -0.00104 0.00000 -0.00224 -0.00217 2.04891 A6 2.05607 -0.00099 0.00000 -0.00144 -0.00127 2.05480 A7 1.75359 0.00031 0.00000 -0.00238 -0.00272 1.75088 A8 2.16038 -0.00050 0.00000 0.00282 0.00287 2.16325 A9 2.01809 0.00033 0.00000 -0.00191 -0.00188 2.01620 A10 1.74461 0.00067 0.00000 0.00569 0.00596 1.75057 A11 1.65301 -0.00072 0.00000 0.00228 0.00223 1.65523 A12 1.99138 0.00001 0.00000 -0.00383 -0.00387 1.98751 A13 1.81807 0.00036 0.00000 0.00296 0.00234 1.82041 A14 1.53521 -0.00020 0.00000 -0.00184 -0.00159 1.53362 A15 1.86781 -0.00014 0.00000 0.00887 0.00907 1.87689 A16 2.14403 -0.00023 0.00000 0.00992 0.00995 2.15398 A17 2.01173 0.00008 0.00000 -0.01078 -0.01065 2.00108 A18 1.98236 0.00010 0.00000 -0.00371 -0.00377 1.97860 A19 2.08841 0.00203 0.00000 0.00094 0.00061 2.08902 A20 2.05107 -0.00104 0.00000 -0.00224 -0.00217 2.04891 A21 2.05607 -0.00099 0.00000 -0.00144 -0.00127 2.05480 A22 2.01809 0.00033 0.00000 -0.00191 -0.00188 2.01620 A23 2.16038 -0.00050 0.00000 0.00282 0.00287 2.16325 A24 1.99138 0.00001 0.00000 -0.00383 -0.00387 1.98751 A25 1.81807 0.00036 0.00000 0.00296 0.00234 1.82041 A26 1.86781 -0.00014 0.00000 0.00887 0.00907 1.87689 A27 1.53521 -0.00020 0.00000 -0.00184 -0.00159 1.53362 A28 1.75359 0.00031 0.00000 -0.00238 -0.00272 1.75088 A29 1.65301 -0.00072 0.00000 0.00228 0.00223 1.65523 A30 1.74461 0.00067 0.00000 0.00569 0.00596 1.75057 D1 2.71910 0.00100 0.00000 -0.04505 -0.04518 2.67392 D2 0.02421 0.00124 0.00000 -0.03809 -0.03812 -0.01391 D3 -1.01209 0.00096 0.00000 -0.05524 -0.05517 -1.06726 D4 2.57621 0.00120 0.00000 -0.04827 -0.04811 2.52810 D5 -1.28998 0.00182 0.00000 0.01235 0.01265 -1.27733 D6 3.08052 0.00094 0.00000 0.00570 0.00588 3.08641 D7 0.46312 0.00125 0.00000 0.01318 0.01327 0.47639 D8 1.40365 0.00156 0.00000 0.00517 0.00534 1.40899 D9 -0.50903 0.00068 0.00000 -0.00148 -0.00143 -0.51046 D10 -3.12643 0.00100 0.00000 0.00600 0.00596 -3.12047 D11 0.67413 -0.00267 0.00000 0.05032 0.05026 0.72439 D12 2.82817 -0.00292 0.00000 0.06048 0.06045 2.88862 D13 -1.46425 -0.00289 0.00000 0.05686 0.05686 -1.40739 D14 2.89663 -0.00285 0.00000 0.05459 0.05456 2.95119 D15 -1.23252 -0.00310 0.00000 0.06475 0.06475 -1.16776 D16 0.75825 -0.00307 0.00000 0.06113 0.06117 0.81942 D17 -1.37081 -0.00290 0.00000 0.05217 0.05216 -1.31865 D18 0.78323 -0.00314 0.00000 0.06233 0.06235 0.84558 D19 2.77399 -0.00311 0.00000 0.05871 0.05877 2.83276 D20 0.67827 0.00089 0.00000 -0.05221 -0.05220 0.62607 D21 -2.01662 0.00113 0.00000 -0.04524 -0.04514 -2.06176 D22 -1.01209 0.00096 0.00000 -0.05524 -0.05517 -1.06726 D23 2.57621 0.00120 0.00000 -0.04827 -0.04811 2.52810 D24 2.71910 0.00100 0.00000 -0.04505 -0.04518 2.67392 D25 0.02421 0.00124 0.00000 -0.03809 -0.03812 -0.01391 D26 0.46312 0.00125 0.00000 0.01318 0.01327 0.47639 D27 3.08052 0.00094 0.00000 0.00570 0.00588 3.08641 D28 -3.12643 0.00100 0.00000 0.00600 0.00596 -3.12047 D29 -0.50903 0.00068 0.00000 -0.00148 -0.00143 -0.51046 D30 0.67827 0.00089 0.00000 -0.05221 -0.05220 0.62607 D31 -2.01662 0.00113 0.00000 -0.04524 -0.04514 -2.06176 D32 0.67413 -0.00267 0.00000 0.05032 0.05026 0.72439 D33 -1.37081 -0.00290 0.00000 0.05217 0.05216 -1.31865 D34 2.89663 -0.00285 0.00000 0.05459 0.05456 2.95119 D35 -1.46425 -0.00289 0.00000 0.05686 0.05686 -1.40739 D36 2.77399 -0.00311 0.00000 0.05871 0.05877 2.83276 D37 0.75825 -0.00307 0.00000 0.06113 0.06117 0.81942 D38 2.82817 -0.00292 0.00000 0.06048 0.06045 2.88862 D39 0.78323 -0.00314 0.00000 0.06233 0.06235 0.84558 D40 -1.23252 -0.00310 0.00000 0.06475 0.06475 -1.16776 D41 -1.28998 0.00182 0.00000 0.01235 0.01265 -1.27733 D42 1.40365 0.00156 0.00000 0.00517 0.00534 1.40899 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.105611 0.001800 NO RMS Displacement 0.035973 0.001200 NO Predicted change in Energy= 3.927521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148484 -0.933338 2.405761 2 6 0 0.048322 -1.089325 1.695163 3 6 0 0.491877 -0.073887 0.871103 4 6 0 -0.852576 -0.258101 -0.703433 5 6 0 -2.085414 -0.489575 -0.080410 6 6 0 -2.376205 0.137714 1.114947 7 1 0 -1.653453 -1.855480 2.643992 8 1 0 0.360563 -2.093752 1.465122 9 1 0 -2.577967 -1.424096 -0.288620 10 1 0 -1.880479 1.077578 1.277318 11 1 0 -3.316398 0.048292 1.625808 12 1 0 -1.307399 -0.160226 3.134110 13 1 0 1.421297 -0.100319 0.334056 14 1 0 0.175635 0.916285 1.144968 15 1 0 -0.531678 0.710654 -1.038076 16 1 0 -0.508239 -1.063286 -1.332083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400581 0.000000 3 C 2.405124 1.380917 0.000000 4 C 3.195402 2.693661 2.078618 0.000000 5 C 2.693661 2.839927 2.778597 1.400581 0.000000 6 C 2.078618 2.778597 2.886196 2.405124 1.380917 7 H 1.078004 2.093635 3.304490 3.794506 3.078093 8 H 2.123343 1.076703 2.109493 3.089329 3.308301 9 H 3.089329 3.308301 3.548516 2.123343 1.076703 10 H 2.419294 2.930927 2.668137 2.600769 2.083601 11 H 2.504351 3.552509 3.884259 3.404359 2.171591 12 H 1.073987 2.184438 2.892412 3.865640 3.323690 13 H 3.404359 2.171591 1.073750 2.504351 3.552509 14 H 2.600769 2.083601 1.074919 2.419294 2.930927 15 H 3.865640 3.323690 2.303938 1.073987 2.184438 16 H 3.794506 3.078093 2.614034 1.078004 2.093635 6 7 8 9 10 6 C 0.000000 7 H 2.614034 0.000000 8 H 3.548516 2.345799 0.000000 9 H 2.109493 3.105001 3.486977 0.000000 10 H 1.074919 3.243789 3.887785 3.032659 0.000000 11 H 1.073750 2.725148 4.258429 2.525518 1.800760 12 H 2.303938 1.798292 3.050597 3.863520 2.303965 13 H 3.884259 4.227349 2.525518 4.258429 3.630277 14 H 2.668137 3.643531 3.032659 3.887785 2.066673 15 H 2.892412 4.626127 3.863520 3.050597 2.704616 16 H 3.304490 4.212868 3.105001 2.345799 3.643531 11 12 13 14 15 11 H 0.000000 12 H 2.520819 0.000000 13 H 4.912887 3.910201 0.000000 14 H 3.630277 2.704616 1.800760 0.000000 15 H 3.910201 4.332125 2.520819 2.303965 0.000000 16 H 4.227349 4.626127 2.725148 3.243789 1.798292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397349 1.547502 -0.161569 2 6 0 -1.323063 0.515559 -0.361002 3 6 0 -1.323063 -0.576226 0.484538 4 6 0 0.397349 -1.547502 -0.161569 5 6 0 1.323063 -0.515559 -0.361002 6 6 0 1.323063 0.576226 0.484538 7 1 0 -0.143120 2.101567 -1.050654 8 1 0 -1.702385 0.376348 -1.359012 9 1 0 1.702385 -0.376348 -1.359012 10 1 0 0.955847 0.392606 1.477960 11 1 0 2.031646 1.380770 0.424906 12 1 0 -0.352954 2.137113 0.734999 13 1 0 -2.031646 -1.380770 0.424906 14 1 0 -0.955847 -0.392606 1.477960 15 1 0 0.352954 -2.137113 0.734999 16 1 0 0.143120 -2.101567 -1.050654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173811 3.8459216 2.5462706 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.2796760645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.578532798 A.U. after 10 cycles Convg = 0.5296D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002431878 -0.004050819 -0.000849058 2 6 -0.004247791 0.000379133 0.001504212 3 6 0.002635932 -0.000204160 0.003070179 4 6 -0.003136807 -0.003529519 -0.000864287 5 6 0.004304672 0.000232532 -0.001365961 6 6 -0.002506952 0.001591118 -0.002756692 7 1 -0.001711270 0.002206321 0.005266076 8 1 -0.000277368 0.000792785 -0.001247082 9 1 0.000362509 0.000122763 0.001454018 10 1 -0.003948396 0.001138896 0.003614438 11 1 -0.000881918 -0.004944952 -0.002501527 12 1 0.003564416 0.003598741 -0.003059419 13 1 -0.000099572 -0.005609331 0.000115995 14 1 0.004227215 0.001859344 -0.002936761 15 1 -0.002996007 0.002513553 0.004440950 16 1 0.002279458 0.003903596 -0.003885082 ------------------------------------------------------------------- Cartesian Forces: Max 0.005609331 RMS 0.002844246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003495763 RMS 0.001726528 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 --- 0.00619 0.01308 0.01629 0.02125 0.02997 Eigenvalues --- 0.04058 0.04285 0.05286 0.05564 0.05903 Eigenvalues --- 0.06443 0.06530 0.06703 0.06836 0.07415 Eigenvalues --- 0.07708 0.07947 0.08034 0.08219 0.08851 Eigenvalues --- 0.09805 0.10324 0.14390 0.14427 0.15642 Eigenvalues --- 0.17205 0.19884 0.32825 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38525 0.39347 0.42104 Eigenvalues --- 0.42835 0.522401000.000001000.000001000.00000 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: D15 D40 D18 D39 D16 1 0.22112 0.22112 0.21579 0.21579 0.21207 D37 D12 D38 D19 D36 1 0.21207 0.20897 0.20897 0.20674 0.20674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07264 0.01280 -0.01442 0.00619 2 R2 0.00420 0.00370 0.00000 0.01308 3 R3 0.00348 0.00040 0.00286 0.01629 4 R4 -0.06002 0.00245 0.00000 0.02125 5 R5 0.00000 -0.00010 0.00125 0.02997 6 R6 0.57987 -0.01834 0.00000 0.04058 7 R7 -0.00419 0.00039 0.00000 0.04285 8 R8 -0.00348 -0.00330 -0.00014 0.05286 9 R9 -0.07264 0.01280 0.00000 0.05564 10 R10 -0.00348 0.00040 -0.00165 0.05903 11 R11 -0.00420 0.00370 0.00065 0.06443 12 R12 0.06002 0.00245 0.00000 0.06530 13 R13 0.00000 -0.00010 0.00000 0.06703 14 R14 0.00348 -0.00330 -0.00012 0.06836 15 R15 0.00419 0.00039 -0.00028 0.07415 16 R16 -0.57987 -0.01834 0.00000 0.07708 17 A1 -0.04124 -0.03309 0.00000 0.07947 18 A2 -0.03191 0.03479 -0.00047 0.08034 19 A3 -0.02042 -0.01040 0.00074 0.08219 20 A4 -0.03399 0.00116 0.00000 0.08851 21 A5 0.01028 -0.00784 0.00000 0.09805 22 A6 0.02421 -0.00510 -0.00115 0.10324 23 A7 -0.10536 -0.01995 0.00030 0.14390 24 A8 0.05551 0.01166 0.00000 0.14427 25 A9 0.00871 -0.00538 -0.00031 0.15642 26 A10 -0.05151 0.01872 0.00000 0.17205 27 A11 -0.00432 0.01006 -0.00082 0.19884 28 A12 0.01949 -0.01078 0.00301 0.32825 29 A13 -0.09883 -0.00270 0.00001 0.36029 30 A14 -0.01034 -0.00253 0.00000 0.36030 31 A15 -0.05177 0.02766 0.00000 0.36030 32 A16 0.03191 0.03479 -0.00046 0.36030 33 A17 0.04124 -0.03309 0.00000 0.36059 34 A18 0.02042 -0.01040 -0.00013 0.36059 35 A19 0.03399 0.00116 0.00000 0.36059 36 A20 -0.01028 -0.00784 0.00010 0.36065 37 A21 -0.02421 -0.00510 0.00000 0.36367 38 A22 -0.00871 -0.00538 0.00000 0.38525 39 A23 -0.05551 0.01166 0.00190 0.39347 40 A24 -0.01949 -0.01078 0.00142 0.42104 41 A25 0.09883 -0.00270 0.00000 0.42835 42 A26 0.05177 0.02766 -0.00486 0.52240 43 A27 0.01034 -0.00253 0.000001000.00000 44 A28 0.10536 -0.01995 0.000001000.00000 45 A29 0.00432 0.01006 0.000001000.00000 46 A30 0.05151 0.01872 0.000001000.00000 47 D1 0.16743 -0.14822 0.000001000.00000 48 D2 0.15969 -0.11905 0.000001000.00000 49 D3 -0.00900 -0.16956 0.000001000.00000 50 D4 -0.01674 -0.14039 0.000001000.00000 51 D5 0.03697 0.02567 0.000001000.00000 52 D6 0.16114 0.01216 0.000001000.00000 53 D7 -0.02029 0.02533 0.000001000.00000 54 D8 0.04111 -0.00429 0.000001000.00000 55 D9 0.16528 -0.01780 0.000001000.00000 56 D10 -0.01614 -0.00463 0.000001000.00000 57 D11 -0.02918 0.17385 0.000001000.00000 58 D12 -0.01148 0.20897 0.000001000.00000 59 D13 0.00150 0.19992 0.000001000.00000 60 D14 -0.02711 0.18600 0.000001000.00000 61 D15 -0.00942 0.22112 0.000001000.00000 62 D16 0.00356 0.21207 0.000001000.00000 63 D17 -0.01730 0.18067 0.000001000.00000 64 D18 0.00040 0.21579 0.000001000.00000 65 D19 0.01338 0.20674 0.000001000.00000 66 D20 -0.06187 -0.16283 0.000001000.00000 67 D21 -0.05413 -0.13366 0.000001000.00000 68 D22 0.00900 -0.16956 0.000001000.00000 69 D23 0.01674 -0.14039 0.000001000.00000 70 D24 -0.16743 -0.14822 0.000001000.00000 71 D25 -0.15969 -0.11905 0.000001000.00000 72 D26 0.02029 0.02533 0.000001000.00000 73 D27 -0.16114 0.01216 0.000001000.00000 74 D28 0.01614 -0.00463 0.000001000.00000 75 D29 -0.16528 -0.01780 0.000001000.00000 76 D30 0.06187 -0.16283 0.000001000.00000 77 D31 0.05413 -0.13366 0.000001000.00000 78 D32 0.02918 0.17385 0.000001000.00000 79 D33 0.01730 0.18067 0.000001000.00000 80 D34 0.02711 0.18600 0.000001000.00000 81 D35 -0.00150 0.19992 0.000001000.00000 82 D36 -0.01338 0.20674 0.000001000.00000 83 D37 -0.00356 0.21207 0.000001000.00000 84 D38 0.01148 0.20897 0.000001000.00000 85 D39 -0.00040 0.21579 0.000001000.00000 86 D40 0.00942 0.22112 0.000001000.00000 87 D41 -0.03697 0.02567 0.000001000.00000 88 D42 -0.04111 -0.00429 0.000001000.00000 RFO step: Lambda0=1.784303277D-02 Lambda=-6.98240361D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.03556290 RMS(Int)= 0.00060439 Iteration 2 RMS(Cart)= 0.00072397 RMS(Int)= 0.00015224 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015224 ClnCor: largest displacement from symmetrization is 4.60D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64671 -0.00051 0.00000 0.00439 0.00438 2.65109 R2 2.03713 0.00008 0.00000 0.00125 0.00125 2.03838 R3 2.02954 -0.00001 0.00000 0.00012 0.00012 2.02967 R4 2.60955 -0.00057 0.00000 0.00115 0.00121 2.61076 R5 2.03467 -0.00055 0.00000 0.00007 0.00007 2.03474 R6 3.92802 0.00255 0.00000 -0.01368 -0.01371 3.91430 R7 2.02909 -0.00001 0.00000 0.00017 0.00017 2.02926 R8 2.03130 -0.00028 0.00000 -0.00120 -0.00120 2.03011 R9 2.64671 -0.00051 0.00000 0.00439 0.00438 2.65109 R10 2.02954 -0.00001 0.00000 0.00012 0.00012 2.02967 R11 2.03713 0.00008 0.00000 0.00125 0.00125 2.03838 R12 2.60955 -0.00057 0.00000 0.00115 0.00121 2.61076 R13 2.03467 -0.00055 0.00000 0.00007 0.00007 2.03474 R14 2.03130 -0.00028 0.00000 -0.00120 -0.00120 2.03011 R15 2.02909 -0.00001 0.00000 0.00017 0.00017 2.02926 R16 3.92802 0.00255 0.00000 -0.01368 -0.01371 3.91430 A1 2.00108 0.00017 0.00000 -0.01181 -0.01169 1.98939 A2 2.15398 -0.00029 0.00000 0.01076 0.01080 2.16478 A3 1.97860 0.00011 0.00000 -0.00427 -0.00432 1.97427 A4 2.08902 0.00192 0.00000 0.00142 0.00108 2.09010 A5 2.04891 -0.00095 0.00000 -0.00283 -0.00275 2.04616 A6 2.05480 -0.00094 0.00000 -0.00195 -0.00178 2.05303 A7 1.75088 0.00022 0.00000 -0.00234 -0.00267 1.74821 A8 2.16325 -0.00048 0.00000 0.00194 0.00200 2.16525 A9 2.01620 0.00034 0.00000 -0.00125 -0.00124 2.01496 A10 1.75057 0.00055 0.00000 0.00645 0.00671 1.75728 A11 1.65523 -0.00057 0.00000 0.00308 0.00304 1.65828 A12 1.98751 0.00002 0.00000 -0.00441 -0.00445 1.98306 A13 1.82041 0.00036 0.00000 0.00337 0.00278 1.82318 A14 1.53362 -0.00011 0.00000 0.00022 0.00043 1.53405 A15 1.87689 -0.00031 0.00000 0.00780 0.00799 1.88488 A16 2.15398 -0.00029 0.00000 0.01076 0.01080 2.16478 A17 2.00108 0.00017 0.00000 -0.01181 -0.01169 1.98939 A18 1.97860 0.00011 0.00000 -0.00427 -0.00432 1.97427 A19 2.08902 0.00192 0.00000 0.00142 0.00108 2.09010 A20 2.04891 -0.00095 0.00000 -0.00283 -0.00275 2.04616 A21 2.05480 -0.00094 0.00000 -0.00195 -0.00178 2.05303 A22 2.01620 0.00034 0.00000 -0.00125 -0.00124 2.01496 A23 2.16325 -0.00048 0.00000 0.00194 0.00200 2.16525 A24 1.98751 0.00002 0.00000 -0.00441 -0.00445 1.98306 A25 1.82041 0.00036 0.00000 0.00337 0.00278 1.82318 A26 1.87689 -0.00031 0.00000 0.00780 0.00799 1.88488 A27 1.53362 -0.00011 0.00000 0.00022 0.00043 1.53405 A28 1.75088 0.00022 0.00000 -0.00234 -0.00267 1.74821 A29 1.65523 -0.00057 0.00000 0.00308 0.00304 1.65828 A30 1.75057 0.00055 0.00000 0.00645 0.00671 1.75728 D1 2.67392 0.00129 0.00000 -0.04773 -0.04785 2.62606 D2 -0.01391 0.00146 0.00000 -0.03929 -0.03932 -0.05323 D3 -1.06726 0.00134 0.00000 -0.05948 -0.05943 -1.12669 D4 2.52810 0.00151 0.00000 -0.05105 -0.05090 2.47720 D5 -1.27733 0.00150 0.00000 0.01616 0.01644 -1.26089 D6 3.08641 0.00083 0.00000 0.00887 0.00904 3.09545 D7 0.47639 0.00105 0.00000 0.01812 0.01820 0.49458 D8 1.40899 0.00132 0.00000 0.00748 0.00764 1.41663 D9 -0.51046 0.00066 0.00000 0.00019 0.00024 -0.51022 D10 -3.12047 0.00088 0.00000 0.00944 0.00939 -3.11109 D11 0.72439 -0.00295 0.00000 0.04817 0.04808 0.77247 D12 2.88862 -0.00324 0.00000 0.05985 0.05981 2.94842 D13 -1.40739 -0.00319 0.00000 0.05620 0.05619 -1.35120 D14 2.95119 -0.00319 0.00000 0.05179 0.05174 3.00294 D15 -1.16776 -0.00348 0.00000 0.06346 0.06346 -1.10430 D16 0.81942 -0.00343 0.00000 0.05981 0.05985 0.87927 D17 -1.31865 -0.00321 0.00000 0.04914 0.04912 -1.26953 D18 0.84558 -0.00350 0.00000 0.06082 0.06084 0.90642 D19 2.83276 -0.00345 0.00000 0.05717 0.05723 2.88999 D20 0.62607 0.00134 0.00000 -0.05323 -0.05323 0.57284 D21 -2.06176 0.00151 0.00000 -0.04479 -0.04470 -2.10646 D22 -1.06726 0.00134 0.00000 -0.05948 -0.05943 -1.12669 D23 2.52810 0.00151 0.00000 -0.05105 -0.05090 2.47720 D24 2.67392 0.00129 0.00000 -0.04773 -0.04785 2.62606 D25 -0.01391 0.00146 0.00000 -0.03929 -0.03932 -0.05323 D26 0.47639 0.00105 0.00000 0.01812 0.01820 0.49458 D27 3.08641 0.00083 0.00000 0.00887 0.00904 3.09545 D28 -3.12047 0.00088 0.00000 0.00944 0.00939 -3.11109 D29 -0.51046 0.00066 0.00000 0.00019 0.00024 -0.51022 D30 0.62607 0.00134 0.00000 -0.05323 -0.05323 0.57284 D31 -2.06176 0.00151 0.00000 -0.04479 -0.04470 -2.10646 D32 0.72439 -0.00295 0.00000 0.04817 0.04808 0.77247 D33 -1.31865 -0.00321 0.00000 0.04914 0.04912 -1.26953 D34 2.95119 -0.00319 0.00000 0.05179 0.05174 3.00294 D35 -1.40739 -0.00319 0.00000 0.05620 0.05619 -1.35120 D36 2.83276 -0.00345 0.00000 0.05717 0.05723 2.88999 D37 0.81942 -0.00343 0.00000 0.05981 0.05985 0.87927 D38 2.88862 -0.00324 0.00000 0.05985 0.05981 2.94842 D39 0.84558 -0.00350 0.00000 0.06082 0.06084 0.90642 D40 -1.16776 -0.00348 0.00000 0.06346 0.06346 -1.10430 D41 -1.27733 0.00150 0.00000 0.01616 0.01644 -1.26089 D42 1.40899 0.00132 0.00000 0.00748 0.00764 1.41663 Item Value Threshold Converged? Maximum Force 0.003496 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.108563 0.001800 NO RMS Displacement 0.035582 0.001200 NO Predicted change in Energy= 4.407388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154200 -0.950537 2.392203 2 6 0 0.059389 -1.074189 1.699362 3 6 0 0.482651 -0.053337 0.870260 4 6 0 -0.850509 -0.280147 -0.698745 5 6 0 -2.093478 -0.472412 -0.077309 6 6 0 -2.363556 0.153968 1.124108 7 1 0 -1.645891 -1.890746 2.586543 8 1 0 0.401522 -2.071002 1.478746 9 1 0 -2.613724 -1.390911 -0.289601 10 1 0 -1.847591 1.082039 1.287076 11 1 0 -3.303883 0.088355 1.638514 12 1 0 -1.341540 -0.212253 3.149454 13 1 0 1.416521 -0.057157 0.340161 14 1 0 0.144453 0.930177 1.139358 15 1 0 -0.506615 0.665046 -1.075488 16 1 0 -0.524147 -1.117756 -1.294917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402896 0.000000 3 C 2.408435 1.381557 0.000000 4 C 3.177358 2.685021 2.071361 0.000000 5 C 2.685021 2.855439 2.776680 1.402896 0.000000 6 C 2.071361 2.776680 2.865014 2.408435 1.381557 7 H 1.078667 2.088501 3.294297 3.744300 3.050921 8 H 2.123704 1.076738 2.108983 3.084836 3.346913 9 H 3.084836 3.346913 3.566780 2.123704 1.076738 10 H 2.415255 2.907898 2.625422 2.606378 2.082864 11 H 2.503693 3.559046 3.866281 3.408462 2.173382 12 H 1.074053 2.192784 2.923637 3.879994 3.323416 13 H 3.408462 2.173382 1.073840 2.503693 3.559046 14 H 2.606378 2.082864 1.074287 2.415255 2.907898 15 H 3.879994 3.323416 2.297969 1.074053 2.192784 16 H 3.744300 3.050921 2.614310 1.078667 2.088501 6 7 8 9 10 6 C 0.000000 7 H 2.614310 0.000000 8 H 3.566780 2.334868 0.000000 9 H 2.108983 3.075508 3.561080 0.000000 10 H 1.074287 3.250654 3.877746 3.031229 0.000000 11 H 1.073840 2.750371 4.291663 2.526296 1.797693 12 H 2.297969 1.796340 3.047045 3.851596 2.323732 13 H 3.866281 4.217422 2.526296 4.291663 3.584528 14 H 2.625422 3.641056 3.031229 3.877746 2.003278 15 H 2.923637 4.608742 3.851596 3.047045 2.748419 16 H 3.294297 4.113582 3.075508 2.334868 3.641056 11 12 13 14 15 11 H 0.000000 12 H 2.494813 0.000000 13 H 4.897867 3.939935 0.000000 14 H 3.584528 2.748419 1.797693 0.000000 15 H 3.939935 4.395099 2.494813 2.323732 0.000000 16 H 4.217422 4.608742 2.750371 3.250654 1.796340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360140 1.547321 -0.185110 2 6 0 -1.322018 0.539121 -0.347718 3 6 0 -1.322018 -0.551674 0.500141 4 6 0 0.360140 -1.547321 -0.185110 5 6 0 1.322018 -0.539121 -0.347718 6 6 0 1.322018 0.551674 0.500141 7 1 0 -0.097547 2.054477 -1.100184 8 1 0 -1.733800 0.405290 -1.333562 9 1 0 1.733800 -0.405290 -1.333562 10 1 0 0.930172 0.371564 1.484066 11 1 0 2.049033 1.341171 0.464402 12 1 0 -0.291143 2.178178 0.681404 13 1 0 -2.049033 -1.341171 0.464402 14 1 0 -0.930172 -0.371564 1.484066 15 1 0 0.291143 -2.178178 0.681404 16 1 0 0.097547 -2.054477 -1.100184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192545 3.8513972 2.5587952 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.4204061100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.574125347 A.U. after 10 cycles Convg = 0.6723D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002556957 -0.004214602 -0.000702848 2 6 -0.004665733 -0.000261418 0.001098027 3 6 0.002676303 0.000241011 0.003629117 4 6 -0.003282790 -0.003590517 -0.001061304 5 6 0.004587260 -0.000582423 -0.001288756 6 6 -0.002446363 0.002231613 -0.003070242 7 1 -0.002062530 0.002211720 0.005980077 8 1 -0.000677900 0.000692979 -0.001889330 9 1 0.000713511 -0.000310049 0.001975882 10 1 -0.004034383 0.001246913 0.004081533 11 1 -0.001152679 -0.005334885 -0.002788412 12 1 0.003923104 0.004352918 -0.003280642 13 1 0.000086954 -0.006125201 0.000198146 14 1 0.004349286 0.002139340 -0.003316155 15 1 -0.003225254 0.003151292 0.004976780 16 1 0.002654256 0.004151308 -0.004541874 ------------------------------------------------------------------- Cartesian Forces: Max 0.006125201 RMS 0.003127843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003868005 RMS 0.001868142 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 21 22 23 Eigenvalues --- 0.00642 0.01289 0.01617 0.02131 0.03002 Eigenvalues --- 0.04053 0.04311 0.05302 0.05544 0.05869 Eigenvalues --- 0.06432 0.06519 0.06710 0.06855 0.07465 Eigenvalues --- 0.07692 0.07921 0.08008 0.08213 0.08868 Eigenvalues --- 0.09805 0.10338 0.14337 0.14381 0.15616 Eigenvalues --- 0.17403 0.20006 0.32730 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38461 0.39270 0.42200 Eigenvalues --- 0.42773 0.521191000.000001000.000001000.00000 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: D15 D40 D18 D39 D16 1 0.21723 0.21723 0.21144 0.21144 0.20789 D37 D12 D38 D19 D36 1 0.20789 0.20737 0.20737 0.20211 0.20211 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07420 0.01395 -0.01607 0.00642 2 R2 0.00420 0.00426 0.00000 0.01289 3 R3 0.00349 0.00049 0.00305 0.01617 4 R4 -0.05910 0.00371 0.00000 0.02131 5 R5 0.00000 0.00002 0.00140 0.03002 6 R6 0.58028 -0.02615 0.00000 0.04053 7 R7 -0.00420 0.00053 0.00000 0.04311 8 R8 -0.00349 -0.00372 -0.00013 0.05302 9 R9 -0.07420 0.01395 0.00000 0.05544 10 R10 -0.00349 0.00049 -0.00196 0.05869 11 R11 -0.00420 0.00426 0.00069 0.06432 12 R12 0.05910 0.00371 0.00000 0.06519 13 R13 0.00000 0.00002 0.00000 0.06710 14 R14 0.00349 -0.00372 -0.00017 0.06855 15 R15 0.00420 0.00053 -0.00015 0.07465 16 R16 -0.58028 -0.02615 0.00000 0.07692 17 A1 -0.04072 -0.03548 0.00000 0.07921 18 A2 -0.03342 0.03663 -0.00042 0.08008 19 A3 -0.02082 -0.01247 0.00076 0.08213 20 A4 -0.03459 0.00234 0.00000 0.08868 21 A5 0.01143 -0.00968 0.00000 0.09805 22 A6 0.02398 -0.00693 -0.00123 0.10338 23 A7 -0.10496 -0.01910 0.00025 0.14337 24 A8 0.05710 0.00853 0.00000 0.14381 25 A9 0.00802 -0.00328 0.00005 0.15616 26 A10 -0.05314 0.02096 0.00000 0.17403 27 A11 -0.00298 0.01200 -0.00088 0.20006 28 A12 0.01989 -0.01225 0.00279 0.32730 29 A13 -0.09770 -0.00174 0.00002 0.36029 30 A14 -0.00989 0.00380 0.00000 0.36030 31 A15 -0.05312 0.02508 0.00000 0.36030 32 A16 0.03342 0.03663 -0.00042 0.36030 33 A17 0.04072 -0.03548 0.00000 0.36059 34 A18 0.02082 -0.01247 -0.00014 0.36059 35 A19 0.03459 0.00234 0.00000 0.36059 36 A20 -0.01143 -0.00968 0.00014 0.36065 37 A21 -0.02398 -0.00693 0.00000 0.36367 38 A22 -0.00802 -0.00328 0.00000 0.38461 39 A23 -0.05710 0.00853 0.00172 0.39270 40 A24 -0.01989 -0.01225 0.00129 0.42200 41 A25 0.09770 -0.00174 0.00000 0.42773 42 A26 0.05312 0.02508 -0.00419 0.52119 43 A27 0.00989 0.00380 0.000001000.00000 44 A28 0.10496 -0.01910 0.000001000.00000 45 A29 0.00298 0.01200 0.000001000.00000 46 A30 0.05314 0.02096 0.000001000.00000 47 D1 0.16739 -0.15753 0.000001000.00000 48 D2 0.15883 -0.12267 0.000001000.00000 49 D3 -0.00858 -0.18451 0.000001000.00000 50 D4 -0.01714 -0.14965 0.000001000.00000 51 D5 0.03402 0.03840 0.000001000.00000 52 D6 0.15977 0.02273 0.000001000.00000 53 D7 -0.02153 0.04131 0.000001000.00000 54 D8 0.03927 0.00271 0.000001000.00000 55 D9 0.16502 -0.01297 0.000001000.00000 56 D10 -0.01628 0.00561 0.000001000.00000 57 D11 -0.03100 0.16837 0.000001000.00000 58 D12 -0.01211 0.20737 0.000001000.00000 59 D13 0.00111 0.19804 0.000001000.00000 60 D14 -0.02861 0.17822 0.000001000.00000 61 D15 -0.00971 0.21723 0.000001000.00000 62 D16 0.00351 0.20789 0.000001000.00000 63 D17 -0.01864 0.17243 0.000001000.00000 64 D18 0.00025 0.21144 0.000001000.00000 65 D19 0.01347 0.20211 0.000001000.00000 66 D20 -0.06201 -0.16826 0.000001000.00000 67 D21 -0.05346 -0.13340 0.000001000.00000 68 D22 0.00858 -0.18451 0.000001000.00000 69 D23 0.01714 -0.14965 0.000001000.00000 70 D24 -0.16739 -0.15753 0.000001000.00000 71 D25 -0.15883 -0.12267 0.000001000.00000 72 D26 0.02153 0.04131 0.000001000.00000 73 D27 -0.15977 0.02273 0.000001000.00000 74 D28 0.01628 0.00561 0.000001000.00000 75 D29 -0.16502 -0.01297 0.000001000.00000 76 D30 0.06201 -0.16826 0.000001000.00000 77 D31 0.05346 -0.13340 0.000001000.00000 78 D32 0.03100 0.16837 0.000001000.00000 79 D33 0.01864 0.17243 0.000001000.00000 80 D34 0.02861 0.17822 0.000001000.00000 81 D35 -0.00111 0.19804 0.000001000.00000 82 D36 -0.01347 0.20211 0.000001000.00000 83 D37 -0.00351 0.20789 0.000001000.00000 84 D38 0.01211 0.20737 0.000001000.00000 85 D39 -0.00025 0.21144 0.000001000.00000 86 D40 0.00971 0.21723 0.000001000.00000 87 D41 -0.03402 0.03840 0.000001000.00000 88 D42 -0.03927 0.00271 0.000001000.00000 RFO step: Lambda0=1.959415105D-02 Lambda=-7.81692175D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.243 Iteration 1 RMS(Cart)= 0.03515985 RMS(Int)= 0.00062817 Iteration 2 RMS(Cart)= 0.00074708 RMS(Int)= 0.00014796 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014796 ClnCor: largest displacement from symmetrization is 9.50D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65109 -0.00043 0.00000 0.00476 0.00475 2.65584 R2 2.03838 0.00009 0.00000 0.00144 0.00144 2.03982 R3 2.02967 -0.00001 0.00000 0.00016 0.00016 2.02982 R4 2.61076 -0.00047 0.00000 0.00161 0.00164 2.61241 R5 2.03474 -0.00047 0.00000 0.00011 0.00011 2.03485 R6 3.91430 0.00232 0.00000 -0.01700 -0.01702 3.89729 R7 2.02926 0.00000 0.00000 0.00022 0.00022 2.02949 R8 2.03011 -0.00024 0.00000 -0.00130 -0.00130 2.02881 R9 2.65109 -0.00043 0.00000 0.00476 0.00475 2.65584 R10 2.02967 -0.00001 0.00000 0.00016 0.00016 2.02982 R11 2.03838 0.00009 0.00000 0.00144 0.00144 2.03982 R12 2.61076 -0.00047 0.00000 0.00161 0.00164 2.61241 R13 2.03474 -0.00047 0.00000 0.00011 0.00011 2.03485 R14 2.03011 -0.00024 0.00000 -0.00130 -0.00130 2.02881 R15 2.02926 0.00000 0.00000 0.00022 0.00022 2.02949 R16 3.91430 0.00232 0.00000 -0.01700 -0.01702 3.89729 A1 1.98939 0.00030 0.00000 -0.01263 -0.01252 1.97686 A2 2.16478 -0.00038 0.00000 0.01120 0.01124 2.17602 A3 1.97427 0.00012 0.00000 -0.00505 -0.00511 1.96916 A4 2.09010 0.00177 0.00000 0.00187 0.00150 2.09159 A5 2.04616 -0.00082 0.00000 -0.00343 -0.00334 2.04281 A6 2.05303 -0.00088 0.00000 -0.00259 -0.00243 2.05060 A7 1.74821 0.00019 0.00000 -0.00180 -0.00213 1.74608 A8 2.16525 -0.00046 0.00000 0.00064 0.00071 2.16596 A9 2.01496 0.00034 0.00000 -0.00048 -0.00048 2.01448 A10 1.75728 0.00037 0.00000 0.00704 0.00729 1.76457 A11 1.65828 -0.00044 0.00000 0.00391 0.00389 1.66216 A12 1.98306 0.00005 0.00000 -0.00489 -0.00494 1.97813 A13 1.82318 0.00033 0.00000 0.00392 0.00335 1.82653 A14 1.53405 -0.00005 0.00000 0.00260 0.00278 1.53683 A15 1.88488 -0.00045 0.00000 0.00679 0.00699 1.89187 A16 2.16478 -0.00038 0.00000 0.01120 0.01124 2.17602 A17 1.98939 0.00030 0.00000 -0.01263 -0.01252 1.97686 A18 1.97427 0.00012 0.00000 -0.00505 -0.00511 1.96916 A19 2.09010 0.00177 0.00000 0.00187 0.00150 2.09159 A20 2.04616 -0.00082 0.00000 -0.00343 -0.00334 2.04281 A21 2.05303 -0.00088 0.00000 -0.00259 -0.00243 2.05060 A22 2.01496 0.00034 0.00000 -0.00048 -0.00048 2.01448 A23 2.16525 -0.00046 0.00000 0.00064 0.00071 2.16596 A24 1.98306 0.00005 0.00000 -0.00489 -0.00494 1.97813 A25 1.82318 0.00033 0.00000 0.00392 0.00335 1.82653 A26 1.88488 -0.00045 0.00000 0.00679 0.00699 1.89187 A27 1.53405 -0.00005 0.00000 0.00260 0.00278 1.53683 A28 1.74821 0.00019 0.00000 -0.00180 -0.00213 1.74608 A29 1.65828 -0.00044 0.00000 0.00391 0.00389 1.66216 A30 1.75728 0.00037 0.00000 0.00704 0.00729 1.76457 D1 2.62606 0.00161 0.00000 -0.05064 -0.05077 2.57530 D2 -0.05323 0.00170 0.00000 -0.04031 -0.04034 -0.09357 D3 -1.12669 0.00175 0.00000 -0.06473 -0.06469 -1.19139 D4 2.47720 0.00184 0.00000 -0.05439 -0.05427 2.42293 D5 -1.26089 0.00111 0.00000 0.02033 0.02059 -1.24030 D6 3.09545 0.00069 0.00000 0.01241 0.01257 3.10802 D7 0.49458 0.00080 0.00000 0.02373 0.02379 0.51837 D8 1.41663 0.00104 0.00000 0.00975 0.00988 1.42651 D9 -0.51022 0.00062 0.00000 0.00183 0.00187 -0.50835 D10 -3.11109 0.00073 0.00000 0.01314 0.01308 -3.09800 D11 0.77247 -0.00321 0.00000 0.04574 0.04563 0.81810 D12 2.94842 -0.00358 0.00000 0.05868 0.05862 3.00704 D13 -1.35120 -0.00351 0.00000 0.05492 0.05490 -1.29630 D14 3.00294 -0.00350 0.00000 0.04838 0.04832 3.05126 D15 -1.10430 -0.00387 0.00000 0.06132 0.06132 -1.04298 D16 0.87927 -0.00380 0.00000 0.05756 0.05759 0.93686 D17 -1.26953 -0.00349 0.00000 0.04561 0.04558 -1.22395 D18 0.90642 -0.00386 0.00000 0.05855 0.05857 0.96499 D19 2.88999 -0.00379 0.00000 0.05479 0.05485 2.94484 D20 0.57284 0.00180 0.00000 -0.05477 -0.05478 0.51806 D21 -2.10646 0.00188 0.00000 -0.04443 -0.04436 -2.15081 D22 -1.12669 0.00175 0.00000 -0.06473 -0.06469 -1.19139 D23 2.47720 0.00184 0.00000 -0.05439 -0.05427 2.42293 D24 2.62606 0.00161 0.00000 -0.05064 -0.05077 2.57530 D25 -0.05323 0.00170 0.00000 -0.04031 -0.04034 -0.09357 D26 0.49458 0.00080 0.00000 0.02373 0.02379 0.51837 D27 3.09545 0.00069 0.00000 0.01241 0.01257 3.10802 D28 -3.11109 0.00073 0.00000 0.01314 0.01308 -3.09800 D29 -0.51022 0.00062 0.00000 0.00183 0.00187 -0.50835 D30 0.57284 0.00180 0.00000 -0.05477 -0.05478 0.51806 D31 -2.10646 0.00188 0.00000 -0.04443 -0.04436 -2.15081 D32 0.77247 -0.00321 0.00000 0.04574 0.04563 0.81810 D33 -1.26953 -0.00349 0.00000 0.04561 0.04558 -1.22395 D34 3.00294 -0.00350 0.00000 0.04838 0.04832 3.05126 D35 -1.35120 -0.00351 0.00000 0.05492 0.05490 -1.29630 D36 2.88999 -0.00379 0.00000 0.05479 0.05485 2.94484 D37 0.87927 -0.00380 0.00000 0.05756 0.05759 0.93686 D38 2.94842 -0.00358 0.00000 0.05868 0.05862 3.00704 D39 0.90642 -0.00386 0.00000 0.05855 0.05857 0.96499 D40 -1.10430 -0.00387 0.00000 0.06132 0.06132 -1.04298 D41 -1.26089 0.00111 0.00000 0.02033 0.02059 -1.24030 D42 1.41663 0.00104 0.00000 0.00975 0.00988 1.42651 Item Value Threshold Converged? Maximum Force 0.003868 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.113513 0.001800 NO RMS Displacement 0.035185 0.001200 NO Predicted change in Energy= 4.877814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160107 -0.965880 2.377577 2 6 0 0.070135 -1.057430 1.704302 3 6 0 0.474256 -0.033776 0.867689 4 6 0 -0.847972 -0.301036 -0.692308 5 6 0 -2.100911 -0.453549 -0.074197 6 6 0 -2.351967 0.168755 1.134443 7 1 0 -1.636910 -1.922777 2.526475 8 1 0 0.441286 -2.046322 1.494945 9 1 0 -2.647865 -1.355124 -0.292133 10 1 0 -1.819951 1.086534 1.299538 11 1 0 -3.292282 0.123171 1.651274 12 1 0 -1.376244 -0.265925 3.163143 13 1 0 1.411727 -0.018786 0.343943 14 1 0 0.118547 0.944333 1.131112 15 1 0 -0.481355 0.617173 -1.112129 16 1 0 -0.540985 -1.170223 -1.253947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405410 0.000000 3 C 2.412410 1.382426 0.000000 4 C 3.156523 2.675591 2.062355 0.000000 5 C 2.675591 2.870744 2.773958 1.405410 0.000000 6 C 2.062355 2.773958 2.845999 2.412410 1.382426 7 H 1.079427 2.082978 3.282822 3.689584 3.022817 8 H 2.123877 1.076797 2.108288 3.080955 3.385542 9 H 3.080955 3.385542 3.583125 2.123877 1.076797 10 H 2.410387 2.886666 2.589397 2.614871 2.082774 11 H 2.501943 3.564054 3.850383 3.412767 2.174677 12 H 1.074135 2.201524 2.957592 3.891633 3.322757 13 H 3.412767 2.174677 1.073958 2.501943 3.564054 14 H 2.614871 2.082774 1.073600 2.410387 2.886666 15 H 3.891633 3.322757 2.292729 1.074135 2.201524 16 H 3.689584 3.022817 2.612196 1.079427 2.082978 6 7 8 9 10 6 C 0.000000 7 H 2.612196 0.000000 8 H 3.583125 2.323406 0.000000 9 H 2.108288 3.047755 3.635142 0.000000 10 H 1.073600 3.254971 3.868613 3.029943 0.000000 11 H 1.073958 2.773471 4.320957 2.525363 1.794309 12 H 2.292729 1.794004 3.042386 3.839571 2.345004 13 H 3.850383 4.205093 2.525363 4.320957 3.546637 14 H 2.589397 3.639917 3.029943 3.868613 1.950991 15 H 2.957592 4.585422 3.839571 3.042386 2.797906 16 H 3.282822 4.007365 3.047755 2.323406 3.639917 11 12 13 14 15 11 H 0.000000 12 H 2.471507 0.000000 13 H 4.884359 3.972624 0.000000 14 H 3.546637 2.797906 1.794309 0.000000 15 H 3.972624 4.456303 2.471507 2.345004 0.000000 16 H 4.205093 4.585422 2.773471 3.254971 1.794004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323445 1.544763 -0.207535 2 6 0 -1.320610 0.562389 -0.333158 3 6 0 -1.320610 -0.530016 0.514045 4 6 0 0.323445 -1.544763 -0.207535 5 6 0 1.320610 -0.562389 -0.333158 6 6 0 1.320610 0.530016 0.514045 7 1 0 -0.055458 2.002915 -1.147452 8 1 0 -1.764313 0.436765 -1.306213 9 1 0 1.764313 -0.436765 -1.306213 10 1 0 0.908047 0.356430 1.489892 11 1 0 2.064785 1.304187 0.498298 12 1 0 -0.228707 2.216383 0.625362 13 1 0 -2.064785 -1.304187 0.498298 14 1 0 -0.908047 -0.356430 1.489892 15 1 0 0.228707 -2.216383 0.625362 16 1 0 0.055458 -2.002915 -1.147452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200699 3.8600406 2.5715737 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.5746411332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.569253577 A.U. after 10 cycles Convg = 0.8381D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002601884 -0.004360123 -0.000525904 2 6 -0.004981289 -0.000968587 0.000642611 3 6 0.002631030 0.000753787 0.004217472 4 6 -0.003345504 -0.003636270 -0.001281480 5 6 0.004755489 -0.001459516 -0.001191423 6 6 -0.002288494 0.002929609 -0.003384933 7 1 -0.002439789 0.002143266 0.006701415 8 1 -0.001085099 0.000543386 -0.002593772 9 1 0.001059865 -0.000814736 0.002532440 10 1 -0.004024411 0.001315227 0.004553423 11 1 -0.001423106 -0.005676561 -0.003079343 12 1 0.004257601 0.005203043 -0.003449307 13 1 0.000281461 -0.006599921 0.000304552 14 1 0.004370185 0.002402996 -0.003713012 15 1 -0.003411781 0.003892337 0.005505089 16 1 0.003041959 0.004332061 -0.005237830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701415 RMS 0.003419560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004249538 RMS 0.002015254 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 22 23 24 Eigenvalues --- 0.00649 0.01269 0.01604 0.02138 0.03008 Eigenvalues --- 0.04050 0.04344 0.05324 0.05517 0.05827 Eigenvalues --- 0.06420 0.06500 0.06729 0.06865 0.07522 Eigenvalues --- 0.07678 0.07896 0.07980 0.08214 0.08884 Eigenvalues --- 0.09803 0.10352 0.14278 0.14326 0.15595 Eigenvalues --- 0.17611 0.20134 0.32624 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38406 0.39195 0.42299 Eigenvalues --- 0.42705 0.519891000.000001000.000001000.00000 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: D15 D40 D18 D39 D12 1 0.21123 0.21123 0.20533 0.20533 0.20461 D38 D22 D3 D16 D37 1 0.20461 -0.20178 -0.20178 0.20156 0.20156 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07596 0.01523 -0.01771 0.00649 2 R2 0.00420 0.00492 0.00000 0.01269 3 R3 0.00349 0.00068 0.00337 0.01604 4 R4 -0.05807 0.00532 0.00000 0.02138 5 R5 0.00000 0.00014 0.00168 0.03008 6 R6 0.58072 -0.03755 0.00000 0.04050 7 R7 -0.00420 0.00070 0.00000 0.04344 8 R8 -0.00349 -0.00377 -0.00008 0.05324 9 R9 -0.07596 0.01523 0.00000 0.05517 10 R10 -0.00349 0.00068 -0.00225 0.05827 11 R11 -0.00420 0.00492 0.00068 0.06420 12 R12 0.05807 0.00532 0.00000 0.06500 13 R13 0.00000 0.00014 0.00000 0.06729 14 R14 0.00349 -0.00377 -0.00033 0.06865 15 R15 0.00420 0.00070 0.00001 0.07522 16 R16 -0.58072 -0.03755 0.00000 0.07678 17 A1 -0.04014 -0.03716 0.00000 0.07896 18 A2 -0.03518 0.03726 -0.00035 0.07980 19 A3 -0.02133 -0.01505 0.00079 0.08214 20 A4 -0.03474 0.00301 0.00000 0.08884 21 A5 0.01249 -0.01140 0.00000 0.09803 22 A6 0.02347 -0.00911 -0.00129 0.10352 23 A7 -0.10457 -0.01700 0.00021 0.14278 24 A8 0.05881 0.00423 0.00000 0.14326 25 A9 0.00746 -0.00084 -0.00045 0.15595 26 A10 -0.05502 0.02276 0.00000 0.17611 27 A11 -0.00145 0.01397 -0.00079 0.20134 28 A12 0.02039 -0.01341 0.00244 0.32624 29 A13 -0.09651 -0.00089 0.00004 0.36029 30 A14 -0.00941 0.01101 0.00000 0.36030 31 A15 -0.05462 0.02286 0.00000 0.36030 32 A16 0.03518 0.03726 -0.00033 0.36030 33 A17 0.04014 -0.03716 0.00000 0.36059 34 A18 0.02133 -0.01505 -0.00016 0.36059 35 A19 0.03474 0.00301 0.00000 0.36059 36 A20 -0.01249 -0.01140 0.00018 0.36065 37 A21 -0.02347 -0.00911 0.00000 0.36367 38 A22 -0.00746 -0.00084 0.00000 0.38406 39 A23 -0.05881 0.00423 -0.00150 0.39195 40 A24 -0.02039 -0.01341 0.00109 0.42299 41 A25 0.09651 -0.00089 0.00000 0.42705 42 A26 0.05462 0.02286 -0.00334 0.51989 43 A27 0.00941 0.01101 0.000001000.00000 44 A28 0.10457 -0.01700 0.000001000.00000 45 A29 0.00145 0.01397 0.000001000.00000 46 A30 0.05502 0.02276 0.000001000.00000 47 D1 0.16734 -0.16743 0.000001000.00000 48 D2 0.15789 -0.12548 0.000001000.00000 49 D3 -0.00808 -0.20178 0.000001000.00000 50 D4 -0.01754 -0.15983 0.000001000.00000 51 D5 0.03083 0.05136 0.000001000.00000 52 D6 0.15819 0.03362 0.000001000.00000 53 D7 -0.02292 0.05826 0.000001000.00000 54 D8 0.03733 0.00865 0.000001000.00000 55 D9 0.16470 -0.00909 0.000001000.00000 56 D10 -0.01642 0.01555 0.000001000.00000 57 D11 -0.03277 0.16258 0.000001000.00000 58 D12 -0.01276 0.20461 0.000001000.00000 59 D13 0.00071 0.19494 0.000001000.00000 60 D14 -0.03010 0.16920 0.000001000.00000 61 D15 -0.01009 0.21123 0.000001000.00000 62 D16 0.00338 0.20156 0.000001000.00000 63 D17 -0.01994 0.16330 0.000001000.00000 64 D18 0.00007 0.20533 0.000001000.00000 65 D19 0.01354 0.19566 0.000001000.00000 66 D20 -0.06210 -0.17504 0.000001000.00000 67 D21 -0.05264 -0.13309 0.000001000.00000 68 D22 0.00808 -0.20178 0.000001000.00000 69 D23 0.01754 -0.15983 0.000001000.00000 70 D24 -0.16734 -0.16743 0.000001000.00000 71 D25 -0.15789 -0.12548 0.000001000.00000 72 D26 0.02292 0.05826 0.000001000.00000 73 D27 -0.15819 0.03362 0.000001000.00000 74 D28 0.01642 0.01555 0.000001000.00000 75 D29 -0.16470 -0.00909 0.000001000.00000 76 D30 0.06210 -0.17504 0.000001000.00000 77 D31 0.05264 -0.13309 0.000001000.00000 78 D32 0.03277 0.16258 0.000001000.00000 79 D33 0.01994 0.16330 0.000001000.00000 80 D34 0.03010 0.16920 0.000001000.00000 81 D35 -0.00071 0.19494 0.000001000.00000 82 D36 -0.01354 0.19566 0.000001000.00000 83 D37 -0.00338 0.20156 0.000001000.00000 84 D38 0.01276 0.20461 0.000001000.00000 85 D39 -0.00007 0.20533 0.000001000.00000 86 D40 0.01009 0.21123 0.000001000.00000 87 D41 -0.03083 0.05136 0.000001000.00000 88 D42 -0.03733 0.00865 0.000001000.00000 RFO step: Lambda0=2.124864495D-02 Lambda=-9.30853539D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.246 Iteration 1 RMS(Cart)= 0.03472500 RMS(Int)= 0.00065121 Iteration 2 RMS(Cart)= 0.00076967 RMS(Int)= 0.00014598 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014598 ClnCor: largest displacement from symmetrization is 8.18D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65584 -0.00034 0.00000 0.00516 0.00516 2.66100 R2 2.03982 0.00010 0.00000 0.00165 0.00165 2.04147 R3 2.02982 0.00001 0.00000 0.00023 0.00023 2.03005 R4 2.61241 -0.00034 0.00000 0.00221 0.00222 2.61463 R5 2.03485 -0.00037 0.00000 0.00015 0.00015 2.03500 R6 3.89729 0.00201 0.00000 -0.02203 -0.02203 3.87525 R7 2.02949 0.00001 0.00000 0.00029 0.00029 2.02977 R8 2.02881 -0.00017 0.00000 -0.00126 -0.00126 2.02755 R9 2.65584 -0.00034 0.00000 0.00516 0.00516 2.66100 R10 2.02982 0.00001 0.00000 0.00023 0.00023 2.03005 R11 2.03982 0.00010 0.00000 0.00165 0.00165 2.04147 R12 2.61241 -0.00034 0.00000 0.00221 0.00222 2.61463 R13 2.03485 -0.00037 0.00000 0.00015 0.00015 2.03500 R14 2.02881 -0.00017 0.00000 -0.00126 -0.00126 2.02755 R15 2.02949 0.00001 0.00000 0.00029 0.00029 2.02977 R16 3.89729 0.00201 0.00000 -0.02203 -0.02203 3.87525 A1 1.97686 0.00045 0.00000 -0.01315 -0.01307 1.96380 A2 2.17602 -0.00049 0.00000 0.01107 0.01110 2.18713 A3 1.96916 0.00013 0.00000 -0.00607 -0.00614 1.96302 A4 2.09159 0.00155 0.00000 0.00213 0.00173 2.09332 A5 2.04281 -0.00065 0.00000 -0.00401 -0.00391 2.03891 A6 2.05060 -0.00079 0.00000 -0.00337 -0.00320 2.04740 A7 1.74608 0.00021 0.00000 -0.00061 -0.00095 1.74513 A8 2.16596 -0.00044 0.00000 -0.00116 -0.00108 2.16488 A9 2.01448 0.00033 0.00000 0.00041 0.00039 2.01487 A10 1.76457 0.00015 0.00000 0.00753 0.00777 1.77234 A11 1.66216 -0.00033 0.00000 0.00466 0.00466 1.66682 A12 1.97813 0.00010 0.00000 -0.00526 -0.00532 1.97280 A13 1.82653 0.00029 0.00000 0.00457 0.00401 1.83054 A14 1.53683 0.00001 0.00000 0.00529 0.00542 1.54225 A15 1.89187 -0.00058 0.00000 0.00601 0.00621 1.89808 A16 2.17602 -0.00049 0.00000 0.01107 0.01110 2.18713 A17 1.97686 0.00045 0.00000 -0.01315 -0.01307 1.96380 A18 1.96916 0.00013 0.00000 -0.00607 -0.00614 1.96302 A19 2.09159 0.00155 0.00000 0.00213 0.00173 2.09332 A20 2.04281 -0.00065 0.00000 -0.00401 -0.00391 2.03891 A21 2.05060 -0.00079 0.00000 -0.00337 -0.00320 2.04740 A22 2.01448 0.00033 0.00000 0.00041 0.00039 2.01487 A23 2.16596 -0.00044 0.00000 -0.00116 -0.00108 2.16488 A24 1.97813 0.00010 0.00000 -0.00526 -0.00532 1.97280 A25 1.82653 0.00029 0.00000 0.00457 0.00401 1.83054 A26 1.89187 -0.00058 0.00000 0.00601 0.00621 1.89808 A27 1.53683 0.00001 0.00000 0.00529 0.00542 1.54225 A28 1.74608 0.00021 0.00000 -0.00061 -0.00095 1.74513 A29 1.66216 -0.00033 0.00000 0.00466 0.00466 1.66682 A30 1.76457 0.00015 0.00000 0.00753 0.00777 1.77234 D1 2.57530 0.00196 0.00000 -0.05367 -0.05380 2.52149 D2 -0.09357 0.00195 0.00000 -0.04090 -0.04094 -0.13451 D3 -1.19139 0.00221 0.00000 -0.07096 -0.07094 -1.26233 D4 2.42293 0.00220 0.00000 -0.05819 -0.05808 2.36485 D5 -1.24030 0.00066 0.00000 0.02483 0.02506 -1.21524 D6 3.10802 0.00050 0.00000 0.01614 0.01629 3.12432 D7 0.51837 0.00048 0.00000 0.02993 0.02998 0.54835 D8 1.42651 0.00072 0.00000 0.01185 0.01196 1.43847 D9 -0.50835 0.00056 0.00000 0.00316 0.00319 -0.50516 D10 -3.09800 0.00053 0.00000 0.01695 0.01688 -3.08112 D11 0.81810 -0.00343 0.00000 0.04298 0.04284 0.86094 D12 3.00704 -0.00390 0.00000 0.05676 0.05669 3.06374 D13 -1.29630 -0.00382 0.00000 0.05281 0.05278 -1.24352 D14 3.05126 -0.00378 0.00000 0.04432 0.04424 3.09550 D15 -1.04298 -0.00425 0.00000 0.05810 0.05810 -0.98489 D16 0.93686 -0.00417 0.00000 0.05415 0.05418 0.99104 D17 -1.22395 -0.00373 0.00000 0.04153 0.04148 -1.18248 D18 0.96499 -0.00420 0.00000 0.05531 0.05533 1.02032 D19 2.94484 -0.00412 0.00000 0.05136 0.05142 2.99625 D20 0.51806 0.00225 0.00000 -0.05690 -0.05693 0.46112 D21 -2.15081 0.00224 0.00000 -0.04413 -0.04407 -2.19488 D22 -1.19139 0.00221 0.00000 -0.07096 -0.07094 -1.26233 D23 2.42293 0.00220 0.00000 -0.05819 -0.05808 2.36485 D24 2.57530 0.00196 0.00000 -0.05367 -0.05380 2.52149 D25 -0.09357 0.00195 0.00000 -0.04090 -0.04094 -0.13451 D26 0.51837 0.00048 0.00000 0.02993 0.02998 0.54835 D27 3.10802 0.00050 0.00000 0.01614 0.01629 3.12432 D28 -3.09800 0.00053 0.00000 0.01695 0.01688 -3.08112 D29 -0.50835 0.00056 0.00000 0.00316 0.00319 -0.50516 D30 0.51806 0.00225 0.00000 -0.05690 -0.05693 0.46112 D31 -2.15081 0.00224 0.00000 -0.04413 -0.04407 -2.19488 D32 0.81810 -0.00343 0.00000 0.04298 0.04284 0.86094 D33 -1.22395 -0.00373 0.00000 0.04153 0.04148 -1.18248 D34 3.05126 -0.00378 0.00000 0.04432 0.04424 3.09550 D35 -1.29630 -0.00382 0.00000 0.05281 0.05278 -1.24352 D36 2.94484 -0.00412 0.00000 0.05136 0.05142 2.99625 D37 0.93686 -0.00417 0.00000 0.05415 0.05418 0.99104 D38 3.00704 -0.00390 0.00000 0.05676 0.05669 3.06374 D39 0.96499 -0.00420 0.00000 0.05531 0.05533 1.02032 D40 -1.04298 -0.00425 0.00000 0.05810 0.05810 -0.98489 D41 -1.24030 0.00066 0.00000 0.02483 0.02506 -1.21524 D42 1.42651 0.00072 0.00000 0.01185 0.01196 1.43847 Item Value Threshold Converged? Maximum Force 0.004250 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.117008 0.001800 NO RMS Displacement 0.034759 0.001200 NO Predicted change in Energy= 5.314211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166455 -0.979112 2.361958 2 6 0 0.080303 -1.038955 1.710131 3 6 0 0.466405 -0.015450 0.862953 4 6 0 -0.844670 -0.320553 -0.684091 5 6 0 -2.107439 -0.432887 -0.071181 6 6 0 -2.341215 0.181616 1.146228 7 1 0 -1.626735 -1.951052 2.464557 8 1 0 0.479485 -2.019700 1.514029 9 1 0 -2.680011 -1.316658 -0.296506 10 1 0 -1.797500 1.090958 1.315516 11 1 0 -3.281835 0.151777 1.663969 12 1 0 -1.411135 -0.321006 3.175009 13 1 0 1.406974 0.013844 0.345089 14 1 0 0.097873 0.959014 1.119452 15 1 0 -0.456230 0.567240 -1.147730 16 1 0 -0.558413 -1.219936 -1.209656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408142 0.000000 3 C 2.417001 1.383600 0.000000 4 C 3.132996 2.665329 2.050695 0.000000 5 C 2.665329 2.885586 2.769753 1.408142 0.000000 6 C 2.050695 2.769753 2.828747 2.417001 1.383600 7 H 1.080301 2.077271 3.270003 3.630997 2.994306 8 H 2.123894 1.076876 2.107389 3.077697 3.423893 9 H 3.077697 3.423893 3.596863 2.123894 1.076876 10 H 2.403840 2.866774 2.560120 2.626533 2.083528 11 H 2.498186 3.567064 3.836521 3.417054 2.175266 12 H 1.074255 2.210363 2.994014 3.900453 3.321913 13 H 3.417054 2.175266 1.074110 2.498186 3.567064 14 H 2.626533 2.083528 1.072934 2.403840 2.866774 15 H 3.900453 3.321913 2.287713 1.074255 2.210363 16 H 3.630997 2.994306 2.607057 1.080301 2.077271 6 7 8 9 10 6 C 0.000000 7 H 2.607057 0.000000 8 H 3.596863 2.311791 0.000000 9 H 2.107389 3.022468 3.708736 0.000000 10 H 1.072934 3.256268 3.860086 3.028870 0.000000 11 H 1.074110 2.793240 4.345725 2.522292 1.790735 12 H 2.287713 1.791166 3.036257 3.827896 2.366566 13 H 3.836521 4.190030 2.522292 4.345725 3.517180 14 H 2.560120 3.640338 3.028870 3.860086 1.910050 15 H 2.994014 4.556369 3.827896 3.036257 2.853220 16 H 3.270003 3.895598 3.022468 2.311791 3.640338 11 12 13 14 15 11 H 0.000000 12 H 2.450772 0.000000 13 H 4.872720 4.007781 0.000000 14 H 3.517180 2.853220 1.790735 0.000000 15 H 4.007781 4.515185 2.450772 2.366566 0.000000 16 H 4.190030 4.556369 2.793240 3.256268 1.791166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287100 1.539964 -0.228595 2 6 0 -1.318637 0.585531 -0.317218 3 6 0 -1.318637 -0.511516 0.525893 4 6 0 0.287100 -1.539964 -0.228595 5 6 0 1.318637 -0.585531 -0.317218 6 6 0 1.318637 0.511516 0.525893 7 1 0 -0.016873 1.947726 -1.191798 8 1 0 -1.793542 0.471048 -1.276917 9 1 0 1.793542 -0.471048 -1.276917 10 1 0 0.889486 0.347689 1.495520 11 1 0 2.079168 1.270005 0.525612 12 1 0 -0.166112 2.251473 0.567106 13 1 0 -2.079168 -1.270005 0.525612 14 1 0 -0.889486 -0.347689 1.495520 15 1 0 0.166112 -2.251473 0.567106 16 1 0 0.016873 -1.947726 -1.191798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6205595 3.8732111 2.5848064 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.7575017302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.563953235 A.U. after 10 cycles Convg = 0.9585D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002526128 -0.004440246 -0.000293350 2 6 -0.005168001 -0.001782097 0.000115243 3 6 0.002492259 0.001358300 0.004802542 4 6 -0.003275822 -0.003621455 -0.001528795 5 6 0.004775458 -0.002439042 -0.001069326 6 6 -0.002022684 0.003691189 -0.003661231 7 1 -0.002824166 0.001987666 0.007385073 8 1 -0.001484098 0.000332978 -0.003349188 9 1 0.001385458 -0.001393686 0.003109442 10 1 -0.003910992 0.001325137 0.005003147 11 1 -0.001674457 -0.005930462 -0.003359613 12 1 0.004538529 0.006133801 -0.003548679 13 1 0.000473030 -0.006988866 0.000439522 14 1 0.004278196 0.002623534 -0.004110649 15 1 -0.003528713 0.004725080 0.006003057 16 1 0.003419874 0.004418169 -0.005937194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007385073 RMS 0.003704486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004597724 RMS 0.002162485 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 23 24 25 Eigenvalues --- 0.00638 0.01249 0.01589 0.02147 0.03017 Eigenvalues --- 0.04047 0.04383 0.05354 0.05484 0.05779 Eigenvalues --- 0.06406 0.06477 0.06761 0.06864 0.07580 Eigenvalues --- 0.07670 0.07875 0.07952 0.08223 0.08903 Eigenvalues --- 0.09801 0.10370 0.14210 0.14258 0.15578 Eigenvalues --- 0.17831 0.20271 0.32507 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38361 0.39125 0.42400 Eigenvalues --- 0.42630 0.518461000.000001000.000001000.00000 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: D3 D22 D40 D15 D38 1 0.22139 0.22139 -0.20258 -0.20258 -0.20011 D12 D39 D18 D37 D16 1 -0.20011 -0.19684 -0.19684 -0.19260 -0.19260 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07791 -0.01676 0.01925 0.00638 2 R2 0.00421 -0.00568 0.00000 0.01249 3 R3 0.00349 -0.00102 0.00384 0.01589 4 R4 -0.05695 -0.00750 0.00000 0.02147 5 R5 0.00000 -0.00024 0.00209 0.03017 6 R6 0.58117 0.05400 0.00000 0.04047 7 R7 -0.00421 -0.00093 0.00000 0.04383 8 R8 -0.00349 0.00341 0.00000 0.05354 9 R9 -0.07791 -0.01676 0.00000 0.05484 10 R10 -0.00349 -0.00102 -0.00248 0.05779 11 R11 -0.00421 -0.00568 0.00062 0.06406 12 R12 0.05695 -0.00750 0.00000 0.06477 13 R13 0.00000 -0.00024 0.00000 0.06761 14 R14 0.00349 0.00341 -0.00062 0.06864 15 R15 0.00421 -0.00093 0.00026 0.07580 16 R16 -0.58117 0.05400 0.00000 0.07670 17 A1 -0.03954 0.03800 0.00000 0.07875 18 A2 -0.03723 -0.03625 -0.00024 0.07952 19 A3 -0.02201 0.01814 0.00083 0.08223 20 A4 -0.03444 -0.00317 0.00000 0.08903 21 A5 0.01348 0.01298 0.00000 0.09801 22 A6 0.02266 0.01167 -0.00131 0.10370 23 A7 -0.10424 0.01352 0.00017 0.14210 24 A8 0.06071 0.00141 0.00000 0.14258 25 A9 0.00706 -0.00195 -0.00090 0.15578 26 A10 -0.05716 -0.02446 0.00000 0.17831 27 A11 0.00026 -0.01590 -0.00057 0.20271 28 A12 0.02099 0.01437 0.00196 0.32507 29 A13 -0.09522 0.00032 0.00008 0.36029 30 A14 -0.00895 -0.01916 0.00000 0.36030 31 A15 -0.05626 -0.02140 0.00000 0.36030 32 A16 0.03723 -0.03625 -0.00019 0.36030 33 A17 0.03954 0.03800 0.00000 0.36059 34 A18 0.02201 0.01814 -0.00019 0.36059 35 A19 0.03444 -0.00317 0.00000 0.36059 36 A20 -0.01348 0.01298 0.00023 0.36065 37 A21 -0.02266 0.01167 0.00000 0.36367 38 A22 -0.00706 -0.00195 0.00000 0.38361 39 A23 -0.06071 0.00141 -0.00124 0.39125 40 A24 -0.02099 0.01437 0.00083 0.42400 41 A25 0.09522 0.00032 0.00000 0.42630 42 A26 0.05626 -0.02140 -0.00221 0.51846 43 A27 0.00895 -0.01916 0.000001000.00000 44 A28 0.10424 0.01352 0.000001000.00000 45 A29 -0.00026 -0.01590 0.000001000.00000 46 A30 0.05716 -0.02446 0.000001000.00000 47 D1 0.16729 0.17768 0.000001000.00000 48 D2 0.15686 0.12739 0.000001000.00000 49 D3 -0.00745 0.22139 0.000001000.00000 50 D4 -0.01788 0.17110 0.000001000.00000 51 D5 0.02743 -0.06443 0.000001000.00000 52 D6 0.15638 -0.04428 0.000001000.00000 53 D7 -0.02447 -0.07608 0.000001000.00000 54 D8 0.03533 -0.01358 0.000001000.00000 55 D9 0.16428 0.00658 0.000001000.00000 56 D10 -0.01656 -0.02522 0.000001000.00000 57 D11 -0.03450 -0.15630 0.000001000.00000 58 D12 -0.01344 -0.20011 0.000001000.00000 59 D13 0.00029 -0.19013 0.000001000.00000 60 D14 -0.03162 -0.15877 0.000001000.00000 61 D15 -0.01057 -0.20258 0.000001000.00000 62 D16 0.00317 -0.19260 0.000001000.00000 63 D17 -0.02120 -0.15303 0.000001000.00000 64 D18 -0.00015 -0.19684 0.000001000.00000 65 D19 0.01359 -0.18686 0.000001000.00000 66 D20 -0.06211 0.18337 0.000001000.00000 67 D21 -0.05167 0.13308 0.000001000.00000 68 D22 0.00745 0.22139 0.000001000.00000 69 D23 0.01788 0.17110 0.000001000.00000 70 D24 -0.16729 0.17768 0.000001000.00000 71 D25 -0.15686 0.12739 0.000001000.00000 72 D26 0.02447 -0.07608 0.000001000.00000 73 D27 -0.15638 -0.04428 0.000001000.00000 74 D28 0.01656 -0.02522 0.000001000.00000 75 D29 -0.16428 0.00658 0.000001000.00000 76 D30 0.06211 0.18337 0.000001000.00000 77 D31 0.05167 0.13308 0.000001000.00000 78 D32 0.03450 -0.15630 0.000001000.00000 79 D33 0.02120 -0.15303 0.000001000.00000 80 D34 0.03162 -0.15877 0.000001000.00000 81 D35 -0.00029 -0.19013 0.000001000.00000 82 D36 -0.01359 -0.18686 0.000001000.00000 83 D37 -0.00317 -0.19260 0.000001000.00000 84 D38 0.01344 -0.20011 0.000001000.00000 85 D39 0.00015 -0.19684 0.000001000.00000 86 D40 0.01057 -0.20258 0.000001000.00000 87 D41 -0.02743 -0.06443 0.000001000.00000 88 D42 -0.03533 -0.01358 0.000001000.00000 RFO step: Lambda0=2.270670141D-02 Lambda=-1.17926396D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.03421606 RMS(Int)= 0.00066793 Iteration 2 RMS(Cart)= 0.00078563 RMS(Int)= 0.00014780 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014780 ClnCor: largest displacement from symmetrization is 7.20D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66100 -0.00021 0.00000 0.00565 0.00565 2.66665 R2 2.04147 0.00012 0.00000 0.00190 0.00190 2.04337 R3 2.03005 0.00004 0.00000 0.00035 0.00035 2.03040 R4 2.61463 -0.00015 0.00000 0.00302 0.00301 2.61763 R5 2.03500 -0.00024 0.00000 0.00018 0.00018 2.03518 R6 3.87525 0.00161 0.00000 -0.02930 -0.02929 3.84597 R7 2.02977 0.00001 0.00000 0.00037 0.00037 2.03015 R8 2.02755 -0.00007 0.00000 -0.00106 -0.00106 2.02649 R9 2.66100 -0.00021 0.00000 0.00565 0.00565 2.66665 R10 2.03005 0.00004 0.00000 0.00035 0.00035 2.03040 R11 2.04147 0.00012 0.00000 0.00190 0.00190 2.04337 R12 2.61463 -0.00015 0.00000 0.00302 0.00301 2.61763 R13 2.03500 -0.00024 0.00000 0.00018 0.00018 2.03518 R14 2.02755 -0.00007 0.00000 -0.00106 -0.00106 2.02649 R15 2.02977 0.00001 0.00000 0.00037 0.00037 2.03015 R16 3.87525 0.00161 0.00000 -0.02930 -0.02929 3.84597 A1 1.96380 0.00062 0.00000 -0.01331 -0.01325 1.95055 A2 2.18713 -0.00062 0.00000 0.01018 0.01020 2.19732 A3 1.96302 0.00016 0.00000 -0.00731 -0.00739 1.95562 A4 2.09332 0.00126 0.00000 0.00223 0.00178 2.09510 A5 2.03891 -0.00042 0.00000 -0.00456 -0.00444 2.03447 A6 2.04740 -0.00068 0.00000 -0.00426 -0.00410 2.04329 A7 1.74513 0.00027 0.00000 0.00127 0.00092 1.74604 A8 2.16488 -0.00041 0.00000 -0.00353 -0.00344 2.16144 A9 2.01487 0.00031 0.00000 0.00141 0.00136 2.01623 A10 1.77234 -0.00013 0.00000 0.00805 0.00828 1.78062 A11 1.66682 -0.00023 0.00000 0.00528 0.00530 1.67212 A12 1.97280 0.00016 0.00000 -0.00558 -0.00565 1.96715 A13 1.83054 0.00023 0.00000 0.00524 0.00470 1.83524 A14 1.54225 0.00004 0.00000 0.00829 0.00838 1.55063 A15 1.89808 -0.00070 0.00000 0.00558 0.00578 1.90386 A16 2.18713 -0.00062 0.00000 0.01018 0.01020 2.19732 A17 1.96380 0.00062 0.00000 -0.01331 -0.01325 1.95055 A18 1.96302 0.00016 0.00000 -0.00731 -0.00739 1.95562 A19 2.09332 0.00126 0.00000 0.00223 0.00178 2.09510 A20 2.03891 -0.00042 0.00000 -0.00456 -0.00444 2.03447 A21 2.04740 -0.00068 0.00000 -0.00426 -0.00410 2.04329 A22 2.01487 0.00031 0.00000 0.00141 0.00136 2.01623 A23 2.16488 -0.00041 0.00000 -0.00353 -0.00344 2.16144 A24 1.97280 0.00016 0.00000 -0.00558 -0.00565 1.96715 A25 1.83054 0.00023 0.00000 0.00524 0.00470 1.83524 A26 1.89808 -0.00070 0.00000 0.00558 0.00578 1.90386 A27 1.54225 0.00004 0.00000 0.00829 0.00838 1.55063 A28 1.74513 0.00027 0.00000 0.00127 0.00092 1.74604 A29 1.66682 -0.00023 0.00000 0.00528 0.00530 1.67212 A30 1.77234 -0.00013 0.00000 0.00805 0.00828 1.78062 D1 2.52149 0.00234 0.00000 -0.05661 -0.05676 2.46473 D2 -0.13451 0.00220 0.00000 -0.04099 -0.04104 -0.17555 D3 -1.26233 0.00273 0.00000 -0.07801 -0.07802 -1.34034 D4 2.36485 0.00258 0.00000 -0.06239 -0.06230 2.30256 D5 -1.21524 0.00012 0.00000 0.02957 0.02976 -1.18547 D6 3.12432 0.00026 0.00000 0.01979 0.01994 -3.13893 D7 0.54835 0.00008 0.00000 0.03664 0.03667 0.58502 D8 1.43847 0.00034 0.00000 0.01381 0.01389 1.45236 D9 -0.50516 0.00048 0.00000 0.00402 0.00406 -0.50110 D10 -3.08112 0.00030 0.00000 0.02087 0.02079 -3.06033 D11 0.86094 -0.00360 0.00000 0.03970 0.03952 0.90046 D12 3.06374 -0.00420 0.00000 0.05374 0.05366 3.11740 D13 -1.24352 -0.00410 0.00000 0.04957 0.04952 -1.19400 D14 3.09550 -0.00400 0.00000 0.03944 0.03934 3.13484 D15 -0.98489 -0.00460 0.00000 0.05348 0.05348 -0.93141 D16 0.99104 -0.00450 0.00000 0.04931 0.04934 1.04038 D17 -1.18248 -0.00392 0.00000 0.03668 0.03661 -1.14587 D18 1.02032 -0.00452 0.00000 0.05073 0.05075 1.07108 D19 2.99625 -0.00442 0.00000 0.04656 0.04661 3.04287 D20 0.46112 0.00272 0.00000 -0.05957 -0.05962 0.40150 D21 -2.19488 0.00257 0.00000 -0.04395 -0.04391 -2.23879 D22 -1.26233 0.00273 0.00000 -0.07801 -0.07802 -1.34034 D23 2.36485 0.00258 0.00000 -0.06239 -0.06230 2.30256 D24 2.52149 0.00234 0.00000 -0.05661 -0.05676 2.46473 D25 -0.13451 0.00220 0.00000 -0.04099 -0.04104 -0.17555 D26 0.54835 0.00008 0.00000 0.03664 0.03667 0.58502 D27 3.12432 0.00026 0.00000 0.01979 0.01994 -3.13893 D28 -3.08112 0.00030 0.00000 0.02087 0.02079 -3.06033 D29 -0.50516 0.00048 0.00000 0.00402 0.00406 -0.50110 D30 0.46112 0.00272 0.00000 -0.05957 -0.05962 0.40150 D31 -2.19488 0.00257 0.00000 -0.04395 -0.04391 -2.23879 D32 0.86094 -0.00360 0.00000 0.03970 0.03952 0.90046 D33 -1.18248 -0.00392 0.00000 0.03668 0.03661 -1.14587 D34 3.09550 -0.00400 0.00000 0.03944 0.03934 3.13484 D35 -1.24352 -0.00410 0.00000 0.04957 0.04952 -1.19400 D36 2.99625 -0.00442 0.00000 0.04656 0.04661 3.04287 D37 0.99104 -0.00450 0.00000 0.04931 0.04934 1.04038 D38 3.06374 -0.00420 0.00000 0.05374 0.05366 3.11740 D39 1.02032 -0.00452 0.00000 0.05073 0.05075 1.07108 D40 -0.98489 -0.00460 0.00000 0.05348 0.05348 -0.93141 D41 -1.21524 0.00012 0.00000 0.02957 0.02976 -1.18547 D42 1.43847 0.00034 0.00000 0.01381 0.01389 1.45236 Item Value Threshold Converged? Maximum Force 0.004598 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.118355 0.001800 NO RMS Displacement 0.034267 0.001200 NO Predicted change in Energy= 5.677421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173598 -0.989902 2.345470 2 6 0 0.089482 -1.018654 1.716907 3 6 0 0.458721 0.001298 0.855448 4 6 0 -0.840191 -0.338413 -0.674079 5 6 0 -2.112637 -0.410373 -0.068279 6 6 0 -2.331015 0.191927 1.159849 7 1 0 -1.615738 -1.975064 2.401926 8 1 0 0.515580 -1.991117 1.536289 9 1 0 -2.709617 -1.275467 -0.302995 10 1 0 -1.780154 1.094971 1.336043 11 1 0 -3.272806 0.173126 1.676390 12 1 0 -1.445722 -0.376960 3.184916 13 1 0 1.402332 0.039669 0.343330 14 1 0 0.082329 0.974375 1.103304 15 1 0 -0.431634 0.515750 -1.181923 16 1 0 -0.575928 -1.266028 -1.162870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411131 0.000000 3 C 2.422212 1.385190 0.000000 4 C 3.106971 2.654022 2.035198 0.000000 5 C 2.654022 2.899349 2.763083 1.411131 0.000000 6 C 2.035198 2.763083 2.812762 2.422212 1.385190 7 H 1.081305 2.071654 3.255916 3.569581 2.965987 8 H 2.123800 1.076970 2.106299 3.074941 3.461345 9 H 3.074941 3.461345 3.607005 2.123800 1.076970 10 H 2.394483 2.847457 2.537648 2.641726 2.085360 11 H 2.491380 3.567487 3.824626 3.421110 2.174933 12 H 1.074439 2.218935 3.032557 3.906404 3.321020 13 H 3.421110 2.174933 1.074308 2.491380 3.567487 14 H 2.641726 2.085360 1.072372 2.394483 2.847457 15 H 3.906404 3.321020 2.282164 1.074439 2.218935 16 H 3.569581 2.965987 2.598120 1.081305 2.071654 6 7 8 9 10 6 C 0.000000 7 H 2.598120 0.000000 8 H 3.607005 2.300457 0.000000 9 H 2.106299 3.000434 3.781139 0.000000 10 H 1.072372 3.253960 3.851549 3.028089 0.000000 11 H 1.074308 2.808380 4.365254 2.516658 1.787076 12 H 2.282164 1.787712 3.028230 3.817102 2.386788 13 H 3.824626 4.172016 2.516658 4.365254 3.496764 14 H 2.537648 3.642670 3.028089 3.851549 1.880839 15 H 3.032557 4.522193 3.817102 3.028230 2.914474 16 H 3.255916 3.780438 3.000434 2.300457 3.642670 11 12 13 14 15 11 H 0.000000 12 H 2.432382 0.000000 13 H 4.863309 4.044700 0.000000 14 H 3.496764 2.914474 1.787076 0.000000 15 H 4.044700 4.571060 2.432382 2.386788 0.000000 16 H 4.172016 4.522193 2.808380 3.253960 1.787712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250939 1.533084 -0.247955 2 6 0 -1.315759 0.608551 -0.299793 3 6 0 -1.315759 -0.496675 0.535208 4 6 0 0.250939 -1.533084 -0.247955 5 6 0 1.315759 -0.608551 -0.299793 6 6 0 1.315759 0.496675 0.535208 7 1 0 0.018171 1.890132 -1.232494 8 1 0 -1.820963 0.508279 -1.245615 9 1 0 1.820963 -0.508279 -1.245615 10 1 0 0.874388 0.346171 1.500880 11 1 0 2.092392 1.238886 0.545281 12 1 0 -0.104088 2.283158 0.507189 13 1 0 -2.092392 -1.238886 0.545281 14 1 0 -0.874388 -0.346171 1.500880 15 1 0 0.104088 -2.283158 0.507189 16 1 0 -0.018171 -1.890132 -1.232494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6212088 3.8931732 2.5988435 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.9904405677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.558299939 A.U. after 11 cycles Convg = 0.3262D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002296362 -0.004408944 0.000001761 2 6 -0.005174494 -0.002748972 -0.000466868 3 6 0.002241511 0.002078151 0.005350259 4 6 -0.003032605 -0.003508122 -0.001791215 5 6 0.004589062 -0.003546365 -0.000956035 6 6 -0.001627964 0.004519518 -0.003859021 7 1 -0.003190114 0.001743187 0.007976006 8 1 -0.001854744 0.000051451 -0.004136063 9 1 0.001669431 -0.002044182 0.003685657 10 1 -0.003693946 0.001267902 0.005395861 11 1 -0.001881873 -0.006062918 -0.003611386 12 1 0.004736890 0.007116134 -0.003561797 13 1 0.000643827 -0.007250191 0.000602291 14 1 0.004070226 0.002778363 -0.004481304 15 1 -0.003551952 0.005625885 0.006441812 16 1 0.003760383 0.004389100 -0.006589956 ------------------------------------------------------------------- Cartesian Forces: Max 0.007976006 RMS 0.003969084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004886233 RMS 0.002305455 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 24 25 26 Eigenvalues --- 0.00604 0.01228 0.01571 0.02160 0.03028 Eigenvalues --- 0.04043 0.04425 0.05390 0.05448 0.05725 Eigenvalues --- 0.06391 0.06450 0.06804 0.06855 0.07638 Eigenvalues --- 0.07667 0.07861 0.07927 0.08244 0.08929 Eigenvalues --- 0.09800 0.10395 0.14133 0.14177 0.15569 Eigenvalues --- 0.18062 0.20418 0.32378 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38329 0.39062 0.42502 Eigenvalues --- 0.42548 0.516781000.000001000.000001000.00000 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: D3 D22 D30 D20 D12 1 0.24322 0.24322 0.19327 0.19327 -0.19319 D38 D15 D40 D24 D1 1 -0.19319 -0.19057 -0.19057 0.18800 0.18800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08006 -0.01861 0.02059 0.00604 2 R2 0.00422 -0.00656 0.00000 0.01228 3 R3 0.00350 -0.00155 0.00451 0.01571 4 R4 -0.05577 -0.01046 0.00000 0.02160 5 R5 0.00000 -0.00034 0.00264 0.03028 6 R6 0.58160 0.07655 0.00000 0.04043 7 R7 -0.00421 -0.00122 0.00000 0.04425 8 R8 -0.00350 0.00255 0.00008 0.05390 9 R9 -0.08006 -0.01861 0.00000 0.05448 10 R10 -0.00350 -0.00155 -0.00265 0.05725 11 R11 -0.00422 -0.00656 0.00053 0.06391 12 R12 0.05577 -0.01046 0.00000 0.06450 13 R13 0.00000 -0.00034 0.00000 0.06804 14 R14 0.00350 0.00255 -0.00105 0.06855 15 R15 0.00421 -0.00122 0.00065 0.07638 16 R16 -0.58160 0.07655 0.00000 0.07667 17 A1 -0.03895 0.03793 0.00000 0.07861 18 A2 -0.03960 -0.03308 -0.00012 0.07927 19 A3 -0.02292 0.02167 0.00085 0.08244 20 A4 -0.03365 -0.00238 0.00000 0.08929 21 A5 0.01441 0.01429 0.00000 0.09800 22 A6 0.02154 0.01449 -0.00125 0.10395 23 A7 -0.10398 0.00838 0.00017 0.14133 24 A8 0.06285 0.00871 0.00000 0.14177 25 A9 0.00682 -0.00511 -0.00137 0.15569 26 A10 -0.05959 -0.02641 0.00000 0.18062 27 A11 0.00217 -0.01788 -0.00021 0.20418 28 A12 0.02173 0.01535 0.00130 0.32378 29 A13 -0.09383 0.00003 0.00014 0.36029 30 A14 -0.00861 -0.02832 0.00000 0.36030 31 A15 -0.05800 -0.02095 0.00000 0.36030 32 A16 0.03960 -0.03308 -0.00001 0.36030 33 A17 0.03895 0.03793 -0.00022 0.36059 34 A18 0.02292 0.02167 0.00000 0.36059 35 A19 0.03365 -0.00238 0.00000 0.36059 36 A20 -0.01441 0.01429 0.00029 0.36065 37 A21 -0.02154 0.01449 0.00000 0.36367 38 A22 -0.00682 -0.00511 0.00000 0.38329 39 A23 -0.06285 0.00871 -0.00095 0.39062 40 A24 -0.02173 0.01535 0.00048 0.42502 41 A25 0.09383 0.00003 0.00000 0.42548 42 A26 0.05800 -0.02095 -0.00071 0.51678 43 A27 0.00861 -0.02832 0.000001000.00000 44 A28 0.10398 0.00838 0.000001000.00000 45 A29 -0.00217 -0.01788 0.000001000.00000 46 A30 0.05959 -0.02641 0.000001000.00000 47 D1 0.16723 0.18800 0.000001000.00000 48 D2 0.15573 0.12810 0.000001000.00000 49 D3 -0.00662 0.24322 0.000001000.00000 50 D4 -0.01812 0.18332 0.000001000.00000 51 D5 0.02383 -0.07753 0.000001000.00000 52 D6 0.15426 -0.05415 0.000001000.00000 53 D7 -0.02618 -0.09500 0.000001000.00000 54 D8 0.03330 -0.01742 0.000001000.00000 55 D9 0.16373 0.00596 0.000001000.00000 56 D10 -0.01670 -0.03489 0.000001000.00000 57 D11 -0.03621 -0.14924 0.000001000.00000 58 D12 -0.01416 -0.19319 0.000001000.00000 59 D13 -0.00013 -0.18312 0.000001000.00000 60 D14 -0.03323 -0.14662 0.000001000.00000 61 D15 -0.01118 -0.19057 0.000001000.00000 62 D16 0.00285 -0.18049 0.000001000.00000 63 D17 -0.02245 -0.14117 0.000001000.00000 64 D18 -0.00040 -0.18512 0.000001000.00000 65 D19 0.01363 -0.17505 0.000001000.00000 66 D20 -0.06202 0.19327 0.000001000.00000 67 D21 -0.05052 0.13337 0.000001000.00000 68 D22 0.00662 0.24322 0.000001000.00000 69 D23 0.01812 0.18332 0.000001000.00000 70 D24 -0.16723 0.18800 0.000001000.00000 71 D25 -0.15573 0.12810 0.000001000.00000 72 D26 0.02618 -0.09500 0.000001000.00000 73 D27 -0.15426 -0.05415 0.000001000.00000 74 D28 0.01670 -0.03489 0.000001000.00000 75 D29 -0.16373 0.00596 0.000001000.00000 76 D30 0.06202 0.19327 0.000001000.00000 77 D31 0.05052 0.13337 0.000001000.00000 78 D32 0.03621 -0.14924 0.000001000.00000 79 D33 0.02245 -0.14117 0.000001000.00000 80 D34 0.03323 -0.14662 0.000001000.00000 81 D35 0.00013 -0.18312 0.000001000.00000 82 D36 -0.01363 -0.17505 0.000001000.00000 83 D37 -0.00285 -0.18049 0.000001000.00000 84 D38 0.01416 -0.19319 0.000001000.00000 85 D39 0.00040 -0.18512 0.000001000.00000 86 D40 0.01118 -0.19057 0.000001000.00000 87 D41 -0.02383 -0.07753 0.000001000.00000 88 D42 -0.03330 -0.01742 0.000001000.00000 RFO step: Lambda0=2.383002160D-02 Lambda=-1.58371852D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.03356524 RMS(Int)= 0.00067116 Iteration 2 RMS(Cart)= 0.00078654 RMS(Int)= 0.00015364 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015364 ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66665 -0.00002 0.00000 0.00621 0.00621 2.67286 R2 2.04337 0.00013 0.00000 0.00217 0.00217 2.04554 R3 2.03040 0.00008 0.00000 0.00053 0.00053 2.03093 R4 2.61763 0.00012 0.00000 0.00411 0.00407 2.62170 R5 2.03518 -0.00009 0.00000 0.00019 0.00019 2.03537 R6 3.84597 0.00112 0.00000 -0.03906 -0.03903 3.80694 R7 2.03015 0.00002 0.00000 0.00048 0.00048 2.03063 R8 2.02649 0.00006 0.00000 -0.00068 -0.00068 2.02581 R9 2.66665 -0.00002 0.00000 0.00621 0.00621 2.67286 R10 2.03040 0.00008 0.00000 0.00053 0.00053 2.03093 R11 2.04337 0.00013 0.00000 0.00217 0.00217 2.04554 R12 2.61763 0.00012 0.00000 0.00411 0.00407 2.62170 R13 2.03518 -0.00009 0.00000 0.00019 0.00019 2.03537 R14 2.02649 0.00006 0.00000 -0.00068 -0.00068 2.02581 R15 2.03015 0.00002 0.00000 0.00048 0.00048 2.03063 R16 3.84597 0.00112 0.00000 -0.03906 -0.03903 3.80694 A1 1.95055 0.00080 0.00000 -0.01306 -0.01303 1.93751 A2 2.19732 -0.00076 0.00000 0.00831 0.00830 2.20562 A3 1.95562 0.00019 0.00000 -0.00872 -0.00883 1.94680 A4 2.09510 0.00088 0.00000 0.00201 0.00150 2.09660 A5 2.03447 -0.00013 0.00000 -0.00501 -0.00488 2.02959 A6 2.04329 -0.00053 0.00000 -0.00520 -0.00505 2.03824 A7 1.74604 0.00037 0.00000 0.00393 0.00356 1.74961 A8 2.16144 -0.00038 0.00000 -0.00655 -0.00646 2.15497 A9 2.01623 0.00028 0.00000 0.00251 0.00242 2.01864 A10 1.78062 -0.00045 0.00000 0.00874 0.00897 1.78959 A11 1.67212 -0.00012 0.00000 0.00580 0.00584 1.67796 A12 1.96715 0.00023 0.00000 -0.00593 -0.00603 1.96112 A13 1.83524 0.00016 0.00000 0.00594 0.00542 1.84066 A14 1.55063 0.00007 0.00000 0.01156 0.01162 1.56226 A15 1.90386 -0.00081 0.00000 0.00558 0.00580 1.90966 A16 2.19732 -0.00076 0.00000 0.00831 0.00830 2.20562 A17 1.95055 0.00080 0.00000 -0.01306 -0.01303 1.93751 A18 1.95562 0.00019 0.00000 -0.00872 -0.00883 1.94680 A19 2.09510 0.00088 0.00000 0.00201 0.00150 2.09660 A20 2.03447 -0.00013 0.00000 -0.00501 -0.00488 2.02959 A21 2.04329 -0.00053 0.00000 -0.00520 -0.00505 2.03824 A22 2.01623 0.00028 0.00000 0.00251 0.00242 2.01864 A23 2.16144 -0.00038 0.00000 -0.00655 -0.00646 2.15497 A24 1.96715 0.00023 0.00000 -0.00593 -0.00603 1.96112 A25 1.83524 0.00016 0.00000 0.00594 0.00542 1.84066 A26 1.90386 -0.00081 0.00000 0.00558 0.00580 1.90966 A27 1.55063 0.00007 0.00000 0.01156 0.01162 1.56226 A28 1.74604 0.00037 0.00000 0.00393 0.00356 1.74961 A29 1.67212 -0.00012 0.00000 0.00580 0.00584 1.67796 A30 1.78062 -0.00045 0.00000 0.00874 0.00897 1.78959 D1 2.46473 0.00275 0.00000 -0.05916 -0.05932 2.40541 D2 -0.17555 0.00243 0.00000 -0.04035 -0.04041 -0.21596 D3 -1.34034 0.00329 0.00000 -0.08554 -0.08554 -1.42589 D4 2.30256 0.00298 0.00000 -0.06673 -0.06663 2.23593 D5 -1.18547 -0.00052 0.00000 0.03441 0.03457 -1.15090 D6 -3.13893 -0.00005 0.00000 0.02305 0.02320 -3.11573 D7 0.58502 -0.00039 0.00000 0.04379 0.04381 0.62883 D8 1.45236 -0.00009 0.00000 0.01558 0.01563 1.46799 D9 -0.50110 0.00038 0.00000 0.00421 0.00425 -0.49684 D10 -3.06033 0.00004 0.00000 0.02496 0.02486 -3.03547 D11 0.90046 -0.00370 0.00000 0.03567 0.03546 0.93592 D12 3.11740 -0.00445 0.00000 0.04922 0.04913 -3.11666 D13 -1.19400 -0.00432 0.00000 0.04487 0.04480 -1.14919 D14 3.13484 -0.00414 0.00000 0.03353 0.03341 -3.11494 D15 -0.93141 -0.00489 0.00000 0.04707 0.04707 -0.88433 D16 1.04038 -0.00476 0.00000 0.04272 0.04275 1.08313 D17 -1.14587 -0.00403 0.00000 0.03081 0.03071 -1.11515 D18 1.07108 -0.00478 0.00000 0.04435 0.04438 1.11545 D19 3.04287 -0.00465 0.00000 0.04000 0.04005 3.08292 D20 0.40150 0.00320 0.00000 -0.06257 -0.06265 0.33885 D21 -2.23879 0.00289 0.00000 -0.04376 -0.04374 -2.28252 D22 -1.34034 0.00329 0.00000 -0.08554 -0.08554 -1.42589 D23 2.30256 0.00298 0.00000 -0.06673 -0.06663 2.23593 D24 2.46473 0.00275 0.00000 -0.05916 -0.05932 2.40541 D25 -0.17555 0.00243 0.00000 -0.04035 -0.04041 -0.21596 D26 0.58502 -0.00039 0.00000 0.04379 0.04381 0.62883 D27 -3.13893 -0.00005 0.00000 0.02305 0.02320 -3.11573 D28 -3.06033 0.00004 0.00000 0.02496 0.02486 -3.03547 D29 -0.50110 0.00038 0.00000 0.00421 0.00425 -0.49684 D30 0.40150 0.00320 0.00000 -0.06257 -0.06265 0.33885 D31 -2.23879 0.00289 0.00000 -0.04376 -0.04374 -2.28252 D32 0.90046 -0.00370 0.00000 0.03567 0.03546 0.93592 D33 -1.14587 -0.00403 0.00000 0.03081 0.03071 -1.11515 D34 3.13484 -0.00414 0.00000 0.03353 0.03341 -3.11494 D35 -1.19400 -0.00432 0.00000 0.04487 0.04480 -1.14919 D36 3.04287 -0.00465 0.00000 0.04000 0.04005 3.08292 D37 1.04038 -0.00476 0.00000 0.04272 0.04275 1.08313 D38 3.11740 -0.00445 0.00000 0.04922 0.04913 -3.11666 D39 1.07108 -0.00478 0.00000 0.04435 0.04438 1.11545 D40 -0.93141 -0.00489 0.00000 0.04707 0.04707 -0.88433 D41 -1.18547 -0.00052 0.00000 0.03441 0.03457 -1.15090 D42 1.45236 -0.00009 0.00000 0.01558 0.01563 1.46799 Item Value Threshold Converged? Maximum Force 0.004886 0.000450 NO RMS Force 0.002305 0.000300 NO Maximum Displacement 0.116662 0.001800 NO RMS Displacement 0.033639 0.001200 NO Predicted change in Energy= 5.910211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181897 -0.997828 2.328328 2 6 0 0.097213 -0.996504 1.724628 3 6 0 0.450759 0.015980 0.844512 4 6 0 -0.834099 -0.354214 -0.662300 5 6 0 -2.116048 -0.386069 -0.065501 6 6 0 -2.321040 0.198890 1.175678 7 1 0 -1.604438 -1.994330 2.340191 8 1 0 0.548889 -1.960666 1.561944 9 1 0 -2.736020 -1.231660 -0.311866 10 1 0 -1.767901 1.098045 1.362146 11 1 0 -3.265450 0.186132 1.688137 12 1 0 -1.479244 -0.432773 3.192807 13 1 0 1.397844 0.057510 0.338555 14 1 0 0.071851 0.990387 1.081515 15 1 0 -0.408142 0.463712 -1.214190 16 1 0 -0.592875 -1.307473 -1.114858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414418 0.000000 3 C 2.427979 1.387343 0.000000 4 C 3.078808 2.641459 2.014543 0.000000 5 C 2.641459 2.911308 2.752864 1.414418 0.000000 6 C 2.014543 2.752864 2.797498 2.427979 1.387343 7 H 1.082451 2.066444 3.240715 3.506901 2.938640 8 H 2.123681 1.077073 2.105105 3.072557 3.497116 9 H 3.072557 3.497116 3.612392 2.123681 1.077073 10 H 2.381090 2.827928 2.522154 2.660719 2.088534 11 H 2.480484 3.564752 3.814559 3.424616 2.173427 12 H 1.074721 2.226782 3.072585 3.909506 3.320281 13 H 3.424616 2.173427 1.074564 2.480484 3.564752 14 H 2.660719 2.088534 1.072013 2.381090 2.827928 15 H 3.909506 3.320281 2.275177 1.074721 2.226782 16 H 3.506901 2.938640 2.584536 1.082451 2.066444 6 7 8 9 10 6 C 0.000000 7 H 2.584536 0.000000 8 H 3.612392 2.289894 0.000000 9 H 2.105105 2.982541 3.851395 0.000000 10 H 1.072013 3.247472 3.842284 3.027721 0.000000 11 H 1.074564 2.817543 4.378795 2.508075 1.783398 12 H 2.275177 1.783561 3.017863 3.807944 2.403756 13 H 3.814559 4.150939 2.508075 4.378795 3.486028 14 H 2.522154 3.647293 3.027721 3.842284 1.864144 15 H 3.072585 4.484052 3.807944 3.017863 2.981414 16 H 3.240715 3.665023 2.982541 2.289894 3.647293 11 12 13 14 15 11 H 0.000000 12 H 2.416114 0.000000 13 H 4.856359 4.082250 0.000000 14 H 3.486028 2.981414 1.783398 0.000000 15 H 4.082250 4.623048 2.416114 2.403756 0.000000 16 H 4.150939 4.484052 2.817543 3.247472 1.783561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214789 1.524346 -0.265132 2 6 0 -1.311590 0.631396 -0.280847 3 6 0 -1.311590 -0.486037 0.541384 4 6 0 0.214789 -1.524346 -0.265132 5 6 0 1.311590 -0.631396 -0.280847 6 6 0 1.311590 0.486037 0.541384 7 1 0 0.049758 1.831836 -1.268708 8 1 0 -1.845919 0.548538 -1.212359 9 1 0 1.845919 -0.548538 -1.212359 10 1 0 0.862729 0.352783 1.505739 11 1 0 2.104691 1.210922 0.556193 12 1 0 -0.043611 2.311112 0.446712 13 1 0 -2.104691 -1.210922 0.556193 14 1 0 -0.862729 -0.352783 1.505739 15 1 0 0.043611 -2.311112 0.446712 16 1 0 -0.049758 -1.831836 -1.268708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6224323 3.9226551 2.6140279 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 232.2979963078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.552427806 A.U. after 11 cycles Convg = 0.3521D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001867083 -0.004245292 0.000354374 2 6 -0.004958476 -0.003901116 -0.001077944 3 6 0.001882512 0.002944444 0.005808737 4 6 -0.002567624 -0.003287846 -0.002057052 5 6 0.004150123 -0.004791374 -0.000886775 6 6 -0.001104598 0.005420714 -0.003918002 7 1 -0.003511974 0.001422846 0.008416825 8 1 -0.002170369 -0.000301436 -0.004916593 9 1 0.001887009 -0.002745629 0.004227880 10 1 -0.003375567 0.001141225 0.005684569 11 1 -0.002020211 -0.006048286 -0.003805452 12 1 0.004826021 0.008102055 -0.003476838 13 1 0.000774777 -0.007344269 0.000778400 14 1 0.003746264 0.002844997 -0.004783583 15 1 -0.003463224 0.006552541 0.006789142 16 1 0.004038255 0.004236425 -0.007137689 ------------------------------------------------------------------- Cartesian Forces: Max 0.008416825 RMS 0.004202726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005087744 RMS 0.002439989 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 25 26 27 Eigenvalues --- 0.00542 0.01206 0.01549 0.02175 0.03042 Eigenvalues --- 0.04037 0.04468 0.05411 0.05432 0.05666 Eigenvalues --- 0.06372 0.06422 0.06837 0.06858 0.07673 Eigenvalues --- 0.07692 0.07856 0.07908 0.08279 0.08968 Eigenvalues --- 0.09803 0.10430 0.14045 0.14078 0.15570 Eigenvalues --- 0.18302 0.20575 0.32236 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38314 0.39006 0.42456 Eigenvalues --- 0.42603 0.514771000.000001000.000001000.00000 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: D22 D3 D20 D30 D24 1 0.26603 0.26603 0.20420 0.20420 0.19767 D1 D23 D4 D12 D38 1 0.19767 0.19594 0.19594 -0.18314 -0.18314 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08235 -0.02092 0.02156 0.00542 2 R2 0.00422 -0.00757 0.00000 0.01206 3 R3 0.00350 -0.00230 0.00538 0.01549 4 R4 -0.05459 -0.01446 0.00000 0.02175 5 R5 0.00000 -0.00041 0.00327 0.03042 6 R6 0.58198 0.10574 0.00000 0.04037 7 R7 -0.00422 -0.00162 0.00000 0.04468 8 R8 -0.00350 0.00112 0.00000 0.05411 9 R9 -0.08235 -0.02092 0.00018 0.05432 10 R10 -0.00350 -0.00230 -0.00269 0.05666 11 R11 -0.00422 -0.00757 0.00047 0.06372 12 R12 0.05459 -0.01446 0.00000 0.06422 13 R13 0.00000 -0.00041 -0.00164 0.06837 14 R14 0.00350 0.00112 0.00000 0.06858 15 R15 0.00422 -0.00162 0.00000 0.07673 16 R16 -0.58198 0.10574 0.00123 0.07692 17 A1 -0.03843 0.03663 0.00000 0.07856 18 A2 -0.04231 -0.02713 0.00009 0.07908 19 A3 -0.02415 0.02546 0.00080 0.08279 20 A4 -0.03238 -0.00055 0.00000 0.08968 21 A5 0.01532 0.01519 0.00000 0.09803 22 A6 0.02010 0.01743 -0.00111 0.10430 23 A7 -0.10385 0.00194 0.00021 0.14045 24 A8 0.06532 0.01780 0.00000 0.14078 25 A9 0.00681 -0.00852 0.00188 0.15570 26 A10 -0.06231 -0.02901 0.00000 0.18302 27 A11 0.00425 -0.02028 0.00021 0.20575 28 A12 0.02264 0.01651 0.00046 0.32236 29 A13 -0.09228 0.00026 0.00027 0.36028 30 A14 -0.00847 -0.03843 0.00000 0.36030 31 A15 -0.05983 -0.02167 0.00000 0.36030 32 A16 0.04231 -0.02713 0.00020 0.36030 33 A17 0.03843 0.03663 0.00024 0.36059 34 A18 0.02415 0.02546 0.00000 0.36059 35 A19 0.03238 -0.00055 0.00000 0.36059 36 A20 -0.01532 0.01519 0.00036 0.36064 37 A21 -0.02010 0.01743 0.00000 0.36367 38 A22 -0.00681 -0.00852 0.00000 0.38314 39 A23 -0.06532 0.01780 -0.00064 0.39006 40 A24 -0.02264 0.01651 0.00000 0.42456 41 A25 0.09228 0.00026 0.00003 0.42603 42 A26 0.05983 -0.02167 0.00120 0.51477 43 A27 0.00847 -0.03843 0.000001000.00000 44 A28 0.10385 0.00194 0.000001000.00000 45 A29 -0.00425 -0.02028 0.000001000.00000 46 A30 0.06231 -0.02901 0.000001000.00000 47 D1 0.16716 0.19767 0.000001000.00000 48 D2 0.15450 0.12758 0.000001000.00000 49 D3 -0.00552 0.26603 0.000001000.00000 50 D4 -0.01818 0.19594 0.000001000.00000 51 D5 0.02010 -0.08986 0.000001000.00000 52 D6 0.15178 -0.06242 0.000001000.00000 53 D7 -0.02806 -0.11451 0.000001000.00000 54 D8 0.03134 -0.02011 0.000001000.00000 55 D9 0.16302 0.00733 0.000001000.00000 56 D10 -0.01682 -0.04477 0.000001000.00000 57 D11 -0.03792 -0.14131 0.000001000.00000 58 D12 -0.01489 -0.18314 0.000001000.00000 59 D13 -0.00055 -0.17346 0.000001000.00000 60 D14 -0.03497 -0.13256 0.000001000.00000 61 D15 -0.01194 -0.17440 0.000001000.00000 62 D16 0.00240 -0.16472 0.000001000.00000 63 D17 -0.02372 -0.12760 0.000001000.00000 64 D18 -0.00069 -0.16944 0.000001000.00000 65 D19 0.01365 -0.15976 0.000001000.00000 66 D20 -0.06183 0.20420 0.000001000.00000 67 D21 -0.04917 0.13412 0.000001000.00000 68 D22 0.00552 0.26603 0.000001000.00000 69 D23 0.01818 0.19594 0.000001000.00000 70 D24 -0.16716 0.19767 0.000001000.00000 71 D25 -0.15450 0.12758 0.000001000.00000 72 D26 0.02806 -0.11451 0.000001000.00000 73 D27 -0.15178 -0.06242 0.000001000.00000 74 D28 0.01682 -0.04477 0.000001000.00000 75 D29 -0.16302 0.00733 0.000001000.00000 76 D30 0.06183 0.20420 0.000001000.00000 77 D31 0.04917 0.13412 0.000001000.00000 78 D32 0.03792 -0.14131 0.000001000.00000 79 D33 0.02372 -0.12760 0.000001000.00000 80 D34 0.03497 -0.13256 0.000001000.00000 81 D35 0.00055 -0.17346 0.000001000.00000 82 D36 -0.01365 -0.15976 0.000001000.00000 83 D37 -0.00240 -0.16472 0.000001000.00000 84 D38 0.01489 -0.18314 0.000001000.00000 85 D39 0.00069 -0.16944 0.000001000.00000 86 D40 0.01194 -0.17440 0.000001000.00000 87 D41 -0.02010 -0.08986 0.000001000.00000 88 D42 -0.03134 -0.02011 0.000001000.00000 RFO step: Lambda0=2.443756312D-02 Lambda=-2.19437011D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.03276201 RMS(Int)= 0.00065656 Iteration 2 RMS(Cart)= 0.00076562 RMS(Int)= 0.00016269 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00016269 ClnCor: largest displacement from symmetrization is 5.38D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67286 0.00024 0.00000 0.00687 0.00687 2.67973 R2 2.04554 0.00015 0.00000 0.00245 0.00245 2.04799 R3 2.03093 0.00013 0.00000 0.00079 0.00079 2.03172 R4 2.62170 0.00049 0.00000 0.00553 0.00547 2.62717 R5 2.03537 0.00010 0.00000 0.00019 0.00019 2.03556 R6 3.80694 0.00053 0.00000 -0.05109 -0.05105 3.75588 R7 2.03063 0.00003 0.00000 0.00063 0.00063 2.03126 R8 2.02581 0.00020 0.00000 -0.00009 -0.00009 2.02572 R9 2.67286 0.00024 0.00000 0.00687 0.00687 2.67973 R10 2.03093 0.00013 0.00000 0.00079 0.00079 2.03172 R11 2.04554 0.00015 0.00000 0.00245 0.00245 2.04799 R12 2.62170 0.00049 0.00000 0.00553 0.00547 2.62717 R13 2.03537 0.00010 0.00000 0.00019 0.00019 2.03556 R14 2.02581 0.00020 0.00000 -0.00009 -0.00009 2.02572 R15 2.03063 0.00003 0.00000 0.00063 0.00063 2.03126 R16 3.80694 0.00053 0.00000 -0.05109 -0.05105 3.75588 A1 1.93751 0.00099 0.00000 -0.01224 -0.01225 1.92527 A2 2.20562 -0.00089 0.00000 0.00526 0.00521 2.21083 A3 1.94680 0.00024 0.00000 -0.01014 -0.01030 1.93650 A4 2.09660 0.00044 0.00000 0.00146 0.00089 2.09750 A5 2.02959 0.00021 0.00000 -0.00528 -0.00515 2.02444 A6 2.03824 -0.00033 0.00000 -0.00608 -0.00595 2.03229 A7 1.74961 0.00046 0.00000 0.00710 0.00673 1.75634 A8 2.15497 -0.00032 0.00000 -0.01018 -0.01012 2.14486 A9 2.01864 0.00024 0.00000 0.00364 0.00350 2.02214 A10 1.78959 -0.00081 0.00000 0.00970 0.00995 1.79954 A11 1.67796 0.00001 0.00000 0.00637 0.00640 1.68437 A12 1.96112 0.00029 0.00000 -0.00636 -0.00649 1.95464 A13 1.84066 0.00011 0.00000 0.00650 0.00599 1.84664 A14 1.56226 0.00007 0.00000 0.01498 0.01504 1.57730 A15 1.90966 -0.00093 0.00000 0.00601 0.00624 1.91589 A16 2.20562 -0.00089 0.00000 0.00526 0.00521 2.21083 A17 1.93751 0.00099 0.00000 -0.01224 -0.01225 1.92527 A18 1.94680 0.00024 0.00000 -0.01014 -0.01030 1.93650 A19 2.09660 0.00044 0.00000 0.00146 0.00089 2.09750 A20 2.02959 0.00021 0.00000 -0.00528 -0.00515 2.02444 A21 2.03824 -0.00033 0.00000 -0.00608 -0.00595 2.03229 A22 2.01864 0.00024 0.00000 0.00364 0.00350 2.02214 A23 2.15497 -0.00032 0.00000 -0.01018 -0.01012 2.14486 A24 1.96112 0.00029 0.00000 -0.00636 -0.00649 1.95464 A25 1.84066 0.00011 0.00000 0.00650 0.00599 1.84664 A26 1.90966 -0.00093 0.00000 0.00601 0.00624 1.91589 A27 1.56226 0.00007 0.00000 0.01498 0.01504 1.57730 A28 1.74961 0.00046 0.00000 0.00710 0.00673 1.75634 A29 1.67796 0.00001 0.00000 0.00637 0.00640 1.68437 A30 1.78959 -0.00081 0.00000 0.00970 0.00995 1.79954 D1 2.40541 0.00317 0.00000 -0.06080 -0.06098 2.34443 D2 -0.21596 0.00264 0.00000 -0.03891 -0.03899 -0.25495 D3 -1.42589 0.00390 0.00000 -0.09252 -0.09252 -1.51841 D4 2.23593 0.00338 0.00000 -0.07063 -0.07053 2.16540 D5 -1.15090 -0.00125 0.00000 0.03880 0.03892 -1.11198 D6 -3.11573 -0.00042 0.00000 0.02548 0.02564 -3.09009 D7 0.62883 -0.00093 0.00000 0.05090 0.05090 0.67972 D8 1.46799 -0.00057 0.00000 0.01705 0.01707 1.48506 D9 -0.49684 0.00026 0.00000 0.00373 0.00379 -0.49305 D10 -3.03547 -0.00025 0.00000 0.02915 0.02905 -3.00642 D11 0.93592 -0.00371 0.00000 0.03083 0.03059 0.96651 D12 -3.11666 -0.00461 0.00000 0.04286 0.04277 -3.07389 D13 -1.14919 -0.00445 0.00000 0.03852 0.03845 -1.11074 D14 -3.11494 -0.00419 0.00000 0.02653 0.02640 -3.08854 D15 -0.88433 -0.00509 0.00000 0.03856 0.03857 -0.84576 D16 1.08313 -0.00493 0.00000 0.03421 0.03425 1.11738 D17 -1.11515 -0.00406 0.00000 0.02387 0.02375 -1.09140 D18 1.11545 -0.00496 0.00000 0.03590 0.03593 1.15138 D19 3.08292 -0.00480 0.00000 0.03156 0.03161 3.11453 D20 0.33885 0.00370 0.00000 -0.06538 -0.06547 0.27338 D21 -2.28252 0.00318 0.00000 -0.04349 -0.04348 -2.32600 D22 -1.42589 0.00390 0.00000 -0.09252 -0.09252 -1.51841 D23 2.23593 0.00338 0.00000 -0.07063 -0.07053 2.16540 D24 2.40541 0.00317 0.00000 -0.06080 -0.06098 2.34443 D25 -0.21596 0.00264 0.00000 -0.03891 -0.03899 -0.25495 D26 0.62883 -0.00093 0.00000 0.05090 0.05090 0.67972 D27 -3.11573 -0.00042 0.00000 0.02548 0.02564 -3.09009 D28 -3.03547 -0.00025 0.00000 0.02915 0.02905 -3.00642 D29 -0.49684 0.00026 0.00000 0.00373 0.00379 -0.49305 D30 0.33885 0.00370 0.00000 -0.06538 -0.06547 0.27338 D31 -2.28252 0.00318 0.00000 -0.04349 -0.04348 -2.32600 D32 0.93592 -0.00371 0.00000 0.03083 0.03059 0.96651 D33 -1.11515 -0.00406 0.00000 0.02387 0.02375 -1.09140 D34 -3.11494 -0.00419 0.00000 0.02653 0.02640 -3.08854 D35 -1.14919 -0.00445 0.00000 0.03852 0.03845 -1.11074 D36 3.08292 -0.00480 0.00000 0.03156 0.03161 3.11453 D37 1.08313 -0.00493 0.00000 0.03421 0.03425 1.11738 D38 -3.11666 -0.00461 0.00000 0.04286 0.04277 -3.07389 D39 1.11545 -0.00496 0.00000 0.03590 0.03593 1.15138 D40 -0.88433 -0.00509 0.00000 0.03856 0.03857 -0.84576 D41 -1.15090 -0.00125 0.00000 0.03880 0.03892 -1.11198 D42 1.46799 -0.00057 0.00000 0.01705 0.01707 1.48506 Item Value Threshold Converged? Maximum Force 0.005088 0.000450 NO RMS Force 0.002440 0.000300 NO Maximum Displacement 0.111303 0.001800 NO RMS Displacement 0.032854 0.001200 NO Predicted change in Energy= 5.948175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191729 -1.002550 2.310844 2 6 0 0.102920 -0.972639 1.733037 3 6 0 0.442041 0.028114 0.829568 4 6 0 -0.825949 -0.367588 -0.648906 5 6 0 -2.117139 -0.360307 -0.062692 6 6 0 -2.310928 0.201752 1.194011 7 1 0 -1.593691 -2.008564 2.281292 8 1 0 0.578573 -1.928579 1.590781 9 1 0 -2.758445 -1.185679 -0.323057 10 1 0 -1.760674 1.099586 1.394556 11 1 0 -3.259929 0.190046 1.698650 12 1 0 -1.510650 -0.487018 3.198785 13 1 0 1.393517 0.066436 0.330945 14 1 0 0.066298 1.006849 1.053174 15 1 0 -0.386532 0.412621 -1.243978 16 1 0 -0.608280 -1.343340 -1.067283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418052 0.000000 3 C 2.434266 1.390240 0.000000 4 C 3.049113 2.627268 1.987528 0.000000 5 C 2.627268 2.920318 2.737956 1.418052 0.000000 6 C 1.987528 2.737956 2.782410 2.434266 1.390240 7 H 1.083748 2.062090 3.224867 3.445038 2.912905 8 H 2.123673 1.077173 2.103980 3.070109 3.529917 9 H 3.070109 3.529917 3.611779 2.123673 1.077173 10 H 2.362681 2.807431 2.513806 2.683663 2.093305 11 H 2.464654 3.558338 3.806062 3.427277 2.170526 12 H 1.075139 2.233350 3.113126 3.909963 3.319808 13 H 3.427277 2.170526 1.074895 2.464654 3.558338 14 H 2.683663 2.093305 1.071963 2.362681 2.807431 15 H 3.909963 3.319808 2.265827 1.075139 2.233350 16 H 3.445038 2.912905 2.565561 1.083748 2.062090 6 7 8 9 10 6 C 0.000000 7 H 2.565561 0.000000 8 H 3.611779 2.280775 0.000000 9 H 2.103980 2.969246 3.917954 0.000000 10 H 1.071963 3.236477 3.831496 3.027900 0.000000 11 H 1.074895 2.819522 4.385693 2.496278 1.779748 12 H 2.265827 1.778706 3.004768 3.801118 2.415589 13 H 3.806062 4.127093 2.496278 4.385693 3.485339 14 H 2.513806 3.654662 3.027900 3.831496 1.860905 15 H 3.113126 4.443748 3.801118 3.004768 3.053203 16 H 3.224867 3.553380 2.969246 2.280775 3.654662 11 12 13 14 15 11 H 0.000000 12 H 2.401833 0.000000 13 H 4.851851 4.118860 0.000000 14 H 3.485339 3.053203 1.779748 0.000000 15 H 4.118860 4.670239 2.401833 2.415589 0.000000 16 H 4.127093 4.443748 2.819522 3.236477 1.778706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140308 1.011914 -0.279653 2 6 0 -0.209855 1.445000 -0.260510 3 6 0 -1.140308 0.796962 0.543896 4 6 0 -1.140308 -1.011914 -0.279653 5 6 0 0.209855 -1.445000 -0.260510 6 6 0 1.140308 -0.796962 0.543896 7 1 0 1.501166 0.950330 -1.299702 8 1 0 -0.582176 1.870471 -1.177382 9 1 0 0.582176 -1.870471 -1.177382 10 1 0 0.790553 -0.490681 1.509799 11 1 0 2.182803 -1.058530 0.557596 12 1 0 1.924012 1.323239 0.387287 13 1 0 -2.182803 1.058530 0.557596 14 1 0 -0.790553 0.490681 1.509799 15 1 0 -1.924012 -1.323239 0.387287 16 1 0 -1.501166 -0.950330 -1.299702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6240936 3.9649115 2.6308245 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 232.7061128413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.546535827 A.U. after 13 cycles Convg = 0.3815D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001221307 -0.003934480 0.000717087 2 6 -0.004469162 -0.005252468 -0.001628548 3 6 0.001434449 0.003962941 0.006116889 4 6 -0.001863450 -0.002970689 -0.002277827 5 6 0.003409783 -0.006139373 -0.000946292 6 6 -0.000472872 0.006377200 -0.003779759 7 1 -0.003754028 0.001056798 0.008648489 8 1 -0.002399354 -0.000715483 -0.005633076 9 1 0.002011167 -0.003458815 0.004689580 10 1 -0.002967592 0.000954205 0.005812466 11 1 -0.002064910 -0.005872299 -0.003908774 12 1 0.004786149 0.009019613 -0.003289221 13 1 0.000845534 -0.007240042 0.000945058 14 1 0.003317198 0.002805220 -0.004962743 15 1 -0.003255524 0.007439691 0.007009434 16 1 0.004221305 0.003967983 -0.007512763 ------------------------------------------------------------------- Cartesian Forces: Max 0.009019613 RMS 0.004394565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005173799 RMS 0.002560497 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 26 27 28 Eigenvalues --- 0.00447 0.01184 0.01522 0.02195 0.03058 Eigenvalues --- 0.04025 0.04507 0.05376 0.05478 0.05606 Eigenvalues --- 0.06347 0.06395 0.06811 0.06922 0.07692 Eigenvalues --- 0.07736 0.07865 0.07902 0.08332 0.09024 Eigenvalues --- 0.09812 0.10478 0.13945 0.13963 0.15583 Eigenvalues --- 0.18545 0.20741 0.32080 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38317 0.38959 0.42356 Eigenvalues --- 0.42703 0.512411000.000001000.000001000.00000 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: D22 D3 D20 D30 D4 1 0.28761 0.28761 0.21489 0.21489 0.20769 D23 D24 D1 D12 D38 1 0.20769 0.20557 0.20557 -0.16957 -0.16957 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08474 -0.02374 0.02200 0.00447 2 R2 0.00423 -0.00867 0.00000 0.01184 3 R3 0.00351 -0.00328 0.00640 0.01522 4 R4 -0.05347 -0.01969 0.00000 0.02195 5 R5 0.00000 -0.00046 0.00388 0.03058 6 R6 0.58228 0.14016 0.00000 0.04025 7 R7 -0.00423 -0.00215 0.00000 0.04507 8 R8 -0.00351 -0.00087 0.00000 0.05376 9 R9 -0.08474 -0.02374 0.00046 0.05478 10 R10 -0.00351 -0.00328 -0.00255 0.05606 11 R11 -0.00423 -0.00867 0.00054 0.06347 12 R12 0.05347 -0.01969 0.00000 0.06395 13 R13 0.00000 -0.00046 -0.00229 0.06811 14 R14 0.00351 -0.00087 0.00000 0.06922 15 R15 0.00423 -0.00215 0.00000 0.07692 16 R16 -0.58228 0.14016 0.00193 0.07736 17 A1 -0.03802 0.03395 0.00000 0.07865 18 A2 -0.04536 -0.01796 0.00049 0.07902 19 A3 -0.02577 0.02911 0.00063 0.08332 20 A4 -0.03061 0.00299 0.00000 0.09024 21 A5 0.01620 0.01526 0.00000 0.09812 22 A6 0.01836 0.02001 -0.00095 0.10478 23 A7 -0.10388 -0.00526 0.00034 0.13945 24 A8 0.06819 0.02849 0.00000 0.13963 25 A9 0.00705 -0.01174 0.00233 0.15583 26 A10 -0.06530 -0.03242 0.00000 0.18545 27 A11 0.00645 -0.02364 0.00063 0.20741 28 A12 0.02374 0.01796 -0.00057 0.32080 29 A13 -0.09054 0.00083 0.00053 0.36028 30 A14 -0.00864 -0.04909 0.00034 0.36030 31 A15 -0.06170 -0.02323 0.00000 0.36030 32 A16 0.04536 -0.01796 0.00000 0.36030 33 A17 0.03802 0.03395 0.00026 0.36059 34 A18 0.02577 0.02911 0.00000 0.36059 35 A19 0.03061 0.00299 0.00000 0.36059 36 A20 -0.01620 0.01526 0.00044 0.36064 37 A21 -0.01836 0.02001 0.00000 0.36367 38 A22 -0.00705 -0.01174 0.00000 0.38317 39 A23 -0.06819 0.02849 -0.00036 0.38959 40 A24 -0.02374 0.01796 0.00000 0.42356 41 A25 0.09054 0.00083 -0.00052 0.42703 42 A26 0.06170 -0.02323 0.00351 0.51241 43 A27 0.00864 -0.04909 0.000001000.00000 44 A28 0.10388 -0.00526 0.000001000.00000 45 A29 -0.00645 -0.02364 0.000001000.00000 46 A30 0.06530 -0.03242 0.000001000.00000 47 D1 0.16707 0.20557 0.000001000.00000 48 D2 0.15319 0.12565 0.000001000.00000 49 D3 -0.00408 0.28761 0.000001000.00000 50 D4 -0.01796 0.20769 0.000001000.00000 51 D5 0.01633 -0.10045 0.000001000.00000 52 D6 0.14888 -0.06843 0.000001000.00000 53 D7 -0.03010 -0.13403 0.000001000.00000 54 D8 0.02954 -0.02162 0.000001000.00000 55 D9 0.16209 0.01040 0.000001000.00000 56 D10 -0.01689 -0.05521 0.000001000.00000 57 D11 -0.03964 -0.13262 0.000001000.00000 58 D12 -0.01563 -0.16957 0.000001000.00000 59 D13 -0.00096 -0.16115 0.000001000.00000 60 D14 -0.03690 -0.11687 0.000001000.00000 61 D15 -0.01289 -0.15382 0.000001000.00000 62 D16 0.00179 -0.14540 0.000001000.00000 63 D17 -0.02501 -0.11273 0.000001000.00000 64 D18 -0.00101 -0.14968 0.000001000.00000 65 D19 0.01367 -0.14126 0.000001000.00000 66 D20 -0.06150 0.21489 0.000001000.00000 67 D21 -0.04762 0.13496 0.000001000.00000 68 D22 0.00408 0.28761 0.000001000.00000 69 D23 0.01796 0.20769 0.000001000.00000 70 D24 -0.16707 0.20557 0.000001000.00000 71 D25 -0.15319 0.12565 0.000001000.00000 72 D26 0.03010 -0.13403 0.000001000.00000 73 D27 -0.14888 -0.06843 0.000001000.00000 74 D28 0.01689 -0.05521 0.000001000.00000 75 D29 -0.16209 0.01040 0.000001000.00000 76 D30 0.06150 0.21489 0.000001000.00000 77 D31 0.04762 0.13496 0.000001000.00000 78 D32 0.03964 -0.13262 0.000001000.00000 79 D33 0.02501 -0.11273 0.000001000.00000 80 D34 0.03690 -0.11687 0.000001000.00000 81 D35 0.00096 -0.16115 0.000001000.00000 82 D36 -0.01367 -0.14126 0.000001000.00000 83 D37 -0.00179 -0.14540 0.000001000.00000 84 D38 0.01563 -0.16957 0.000001000.00000 85 D39 0.00101 -0.14968 0.000001000.00000 86 D40 0.01289 -0.15382 0.000001000.00000 87 D41 -0.01633 -0.10045 0.000001000.00000 88 D42 -0.02954 -0.02162 0.000001000.00000 RFO step: Lambda0=2.434826291D-02 Lambda=-3.00970495D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.03177063 RMS(Int)= 0.00062581 Iteration 2 RMS(Cart)= 0.00072376 RMS(Int)= 0.00017194 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017194 ClnCor: largest displacement from symmetrization is 8.58D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67973 0.00057 0.00000 0.00761 0.00761 2.68734 R2 2.04799 0.00018 0.00000 0.00273 0.00273 2.05072 R3 2.03172 0.00019 0.00000 0.00111 0.00111 2.03283 R4 2.62717 0.00098 0.00000 0.00728 0.00723 2.63440 R5 2.03556 0.00032 0.00000 0.00017 0.00017 2.03574 R6 3.75588 -0.00011 0.00000 -0.06424 -0.06419 3.69169 R7 2.03126 0.00005 0.00000 0.00080 0.00080 2.03206 R8 2.02572 0.00036 0.00000 0.00067 0.00067 2.02639 R9 2.67973 0.00057 0.00000 0.00761 0.00761 2.68734 R10 2.03172 0.00019 0.00000 0.00111 0.00111 2.03283 R11 2.04799 0.00018 0.00000 0.00273 0.00273 2.05072 R12 2.62717 0.00098 0.00000 0.00728 0.00723 2.63440 R13 2.03556 0.00032 0.00000 0.00017 0.00017 2.03574 R14 2.02572 0.00036 0.00000 0.00067 0.00067 2.02639 R15 2.03126 0.00005 0.00000 0.00080 0.00080 2.03206 R16 3.75588 -0.00011 0.00000 -0.06424 -0.06419 3.69169 A1 1.92527 0.00116 0.00000 -0.01079 -0.01083 1.91443 A2 2.21083 -0.00103 0.00000 0.00097 0.00087 2.21171 A3 1.93650 0.00032 0.00000 -0.01135 -0.01157 1.92493 A4 2.09750 -0.00009 0.00000 0.00033 -0.00027 2.09722 A5 2.02444 0.00060 0.00000 -0.00518 -0.00507 2.01937 A6 2.03229 -0.00010 0.00000 -0.00670 -0.00657 2.02572 A7 1.75634 0.00055 0.00000 0.01041 0.01004 1.76638 A8 2.14486 -0.00023 0.00000 -0.01423 -0.01420 2.13066 A9 2.02214 0.00019 0.00000 0.00460 0.00440 2.02655 A10 1.79954 -0.00119 0.00000 0.01090 0.01118 1.81072 A11 1.68437 0.00016 0.00000 0.00721 0.00723 1.69160 A12 1.95464 0.00036 0.00000 -0.00687 -0.00703 1.94760 A13 1.84664 0.00010 0.00000 0.00690 0.00641 1.85306 A14 1.57730 0.00005 0.00000 0.01827 0.01836 1.59566 A15 1.91589 -0.00109 0.00000 0.00669 0.00691 1.92280 A16 2.21083 -0.00103 0.00000 0.00097 0.00087 2.21171 A17 1.92527 0.00116 0.00000 -0.01079 -0.01083 1.91443 A18 1.93650 0.00032 0.00000 -0.01135 -0.01157 1.92493 A19 2.09750 -0.00009 0.00000 0.00033 -0.00027 2.09722 A20 2.02444 0.00060 0.00000 -0.00518 -0.00507 2.01937 A21 2.03229 -0.00010 0.00000 -0.00670 -0.00657 2.02572 A22 2.02214 0.00019 0.00000 0.00460 0.00440 2.02655 A23 2.14486 -0.00023 0.00000 -0.01423 -0.01420 2.13066 A24 1.95464 0.00036 0.00000 -0.00687 -0.00703 1.94760 A25 1.84664 0.00010 0.00000 0.00690 0.00641 1.85306 A26 1.91589 -0.00109 0.00000 0.00669 0.00691 1.92280 A27 1.57730 0.00005 0.00000 0.01827 0.01836 1.59566 A28 1.75634 0.00055 0.00000 0.01041 0.01004 1.76638 A29 1.68437 0.00016 0.00000 0.00721 0.00723 1.69160 A30 1.79954 -0.00119 0.00000 0.01090 0.01118 1.81072 D1 2.34443 0.00358 0.00000 -0.06097 -0.06117 2.28326 D2 -0.25495 0.00280 0.00000 -0.03661 -0.03670 -0.29166 D3 -1.51841 0.00452 0.00000 -0.09765 -0.09761 -1.61601 D4 2.16540 0.00375 0.00000 -0.07329 -0.07315 2.09226 D5 -1.11198 -0.00204 0.00000 0.04208 0.04217 -1.06982 D6 -3.09009 -0.00083 0.00000 0.02677 0.02695 -3.06314 D7 0.67972 -0.00150 0.00000 0.05738 0.05737 0.73709 D8 1.48506 -0.00106 0.00000 0.01808 0.01807 1.50313 D9 -0.49305 0.00015 0.00000 0.00277 0.00286 -0.49019 D10 -3.00642 -0.00052 0.00000 0.03338 0.03327 -2.97315 D11 0.96651 -0.00361 0.00000 0.02540 0.02514 0.99166 D12 -3.07389 -0.00466 0.00000 0.03475 0.03466 -3.03922 D13 -1.11074 -0.00447 0.00000 0.03076 0.03069 -1.08006 D14 -3.08854 -0.00412 0.00000 0.01875 0.01861 -3.06993 D15 -0.84576 -0.00517 0.00000 0.02810 0.02813 -0.81763 D16 1.11738 -0.00498 0.00000 0.02411 0.02416 1.14154 D17 -1.09140 -0.00397 0.00000 0.01626 0.01612 -1.07528 D18 1.15138 -0.00502 0.00000 0.02561 0.02564 1.17703 D19 3.11453 -0.00483 0.00000 0.02162 0.02167 3.13620 D20 0.27338 0.00421 0.00000 -0.06723 -0.06734 0.20604 D21 -2.32600 0.00343 0.00000 -0.04288 -0.04287 -2.36887 D22 -1.51841 0.00452 0.00000 -0.09765 -0.09761 -1.61601 D23 2.16540 0.00375 0.00000 -0.07329 -0.07315 2.09226 D24 2.34443 0.00358 0.00000 -0.06097 -0.06117 2.28326 D25 -0.25495 0.00280 0.00000 -0.03661 -0.03670 -0.29166 D26 0.67972 -0.00150 0.00000 0.05738 0.05737 0.73709 D27 -3.09009 -0.00083 0.00000 0.02677 0.02695 -3.06314 D28 -3.00642 -0.00052 0.00000 0.03338 0.03327 -2.97315 D29 -0.49305 0.00015 0.00000 0.00277 0.00286 -0.49019 D30 0.27338 0.00421 0.00000 -0.06723 -0.06734 0.20604 D31 -2.32600 0.00343 0.00000 -0.04288 -0.04287 -2.36887 D32 0.96651 -0.00361 0.00000 0.02540 0.02514 0.99166 D33 -1.09140 -0.00397 0.00000 0.01626 0.01612 -1.07528 D34 -3.08854 -0.00412 0.00000 0.01875 0.01861 -3.06993 D35 -1.11074 -0.00447 0.00000 0.03076 0.03069 -1.08006 D36 3.11453 -0.00483 0.00000 0.02162 0.02167 3.13620 D37 1.11738 -0.00498 0.00000 0.02411 0.02416 1.14154 D38 -3.07389 -0.00466 0.00000 0.03475 0.03466 -3.03922 D39 1.15138 -0.00502 0.00000 0.02561 0.02564 1.17703 D40 -0.84576 -0.00517 0.00000 0.02810 0.02813 -0.81763 D41 -1.11198 -0.00204 0.00000 0.04208 0.04217 -1.06982 D42 1.48506 -0.00106 0.00000 0.01808 0.01807 1.50313 Item Value Threshold Converged? Maximum Force 0.005174 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.102281 0.001800 NO RMS Displacement 0.031875 0.001200 NO Predicted change in Energy= 5.745439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203283 -1.003924 2.293358 2 6 0 0.106222 -0.947554 1.741702 3 6 0 0.432180 0.037313 0.810463 4 6 0 -0.815518 -0.378294 -0.634151 5 6 0 -2.115641 -0.333773 -0.059690 6 6 0 -2.300371 0.200033 1.214807 7 1 0 -1.584572 -2.017769 2.227167 8 1 0 0.603983 -1.895407 1.622089 9 1 0 -2.776376 -1.138433 -0.336189 10 1 0 -1.758308 1.099150 1.433035 11 1 0 -3.256176 0.184858 1.707272 12 1 0 -1.538605 -0.537914 3.203076 13 1 0 1.389257 0.066171 0.321090 14 1 0 0.065420 1.023291 1.018314 15 1 0 -0.367795 0.364387 -1.270674 16 1 0 -0.621014 -1.372995 -1.021941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422078 0.000000 3 C 2.440880 1.394065 0.000000 4 C 3.018623 2.611195 1.953558 0.000000 5 C 2.611195 2.925477 2.717768 1.422078 0.000000 6 C 1.953558 2.717768 2.767093 2.440880 1.394065 7 H 1.085193 2.059082 3.209003 3.386217 2.889221 8 H 2.124042 1.077265 2.103250 3.067121 3.558572 9 H 3.067121 3.558572 3.604444 2.124042 1.077265 10 H 2.339045 2.785811 2.512634 2.710157 2.099806 11 H 2.443577 3.548134 3.798684 3.428733 2.166092 12 H 1.075729 2.238051 3.152693 3.908023 3.319682 13 H 3.428733 2.166092 1.075321 2.443577 3.548134 14 H 2.710157 2.099806 1.072318 2.339045 2.785811 15 H 3.908023 3.319682 2.253457 1.075729 2.238051 16 H 3.386217 2.889221 2.540845 1.085193 2.059082 6 7 8 9 10 6 C 0.000000 7 H 2.540845 0.000000 8 H 3.604444 2.273953 0.000000 9 H 2.103250 2.960478 3.979282 0.000000 10 H 1.072318 3.221183 3.818839 3.028761 0.000000 11 H 1.075321 2.813560 4.385839 2.481339 1.776160 12 H 2.253457 1.773269 2.988811 3.797249 2.421011 13 H 3.798684 4.101170 2.481339 4.385839 3.494372 14 H 2.512634 3.664949 3.028761 3.818839 1.871826 15 H 3.152693 4.403420 3.797249 2.988811 3.127850 16 H 3.209003 3.449766 2.960478 2.273953 3.664949 11 12 13 14 15 11 H 0.000000 12 H 2.389535 0.000000 13 H 4.849292 4.152486 0.000000 14 H 3.494372 3.127850 1.776160 0.000000 15 H 4.152486 4.711622 2.389535 2.421011 0.000000 16 H 4.101170 4.403420 2.813560 3.221183 1.773269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142428 0.986346 -0.291132 2 6 0 -0.201347 1.448814 -0.239202 3 6 0 -1.142428 0.780422 0.542486 4 6 0 -1.142428 -0.986346 -0.291132 5 6 0 0.201347 -1.448814 -0.239202 6 6 0 1.142428 -0.780422 0.542486 7 1 0 1.463900 0.912260 -1.324966 8 1 0 -0.573555 1.905179 -1.141251 9 1 0 0.573555 -1.905179 -1.141251 10 1 0 0.811944 -0.465489 1.512776 11 1 0 2.180843 -1.059638 0.549528 12 1 0 1.958357 1.309459 0.331002 13 1 0 -2.180843 1.059638 0.549528 14 1 0 -0.811944 0.465489 1.512776 15 1 0 -1.958357 -1.309459 0.331002 16 1 0 -1.463900 -0.912260 -1.324966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6259757 4.0222269 2.6495414 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 233.2320333715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.540866332 A.U. after 11 cycles Convg = 0.4238D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000373314 -0.003494864 0.001029694 2 6 -0.003714466 -0.006757767 -0.002029799 3 6 0.000972885 0.005102106 0.006205543 4 6 -0.000939741 -0.002596112 -0.002406407 5 6 0.002387300 -0.007513679 -0.001195905 6 6 0.000184605 0.007344751 -0.003392242 7 1 -0.003887007 0.000687834 0.008626979 8 1 -0.002514196 -0.001156340 -0.006203258 9 1 0.002024144 -0.004113349 0.005012176 10 1 -0.002485457 0.000726521 0.005723336 11 1 -0.002004206 -0.005534238 -0.003884229 12 1 0.004614490 0.009769946 -0.003005680 13 1 0.000846127 -0.006918968 0.001069494 14 1 0.002799436 0.002649801 -0.004960203 15 1 -0.002943732 0.008196258 0.007066491 16 1 0.004286505 0.003608100 -0.007655990 ------------------------------------------------------------------- Cartesian Forces: Max 0.009769946 RMS 0.004535067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005121419 RMS 0.002658489 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 27 28 29 Eigenvalues --- 0.00320 0.01162 0.01490 0.02217 0.03078 Eigenvalues --- 0.04004 0.04541 0.05342 0.05502 0.05565 Eigenvalues --- 0.06315 0.06372 0.06775 0.06988 0.07730 Eigenvalues --- 0.07761 0.07894 0.07918 0.08406 0.09100 Eigenvalues --- 0.09830 0.10540 0.13834 0.13835 0.15608 Eigenvalues --- 0.18779 0.20908 0.31914 0.36027 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38342 0.38922 0.42246 Eigenvalues --- 0.42800 0.509681000.000001000.000001000.00000 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: D22 D3 D20 D30 D23 1 0.30459 0.30459 0.22326 0.22326 0.21709 D4 D24 D1 R6 R16 1 0.21709 0.21052 0.21052 0.17587 0.17587 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08714 -0.02711 0.02183 0.00320 2 R2 0.00424 -0.00978 0.00000 0.01162 3 R3 0.00352 -0.00446 0.00735 0.01490 4 R4 -0.05252 -0.02618 0.00000 0.02217 5 R5 0.00000 -0.00047 0.00422 0.03078 6 R6 0.58249 0.17587 0.00000 0.04004 7 R7 -0.00423 -0.00282 0.00000 0.04541 8 R8 -0.00352 -0.00331 0.00000 0.05342 9 R9 -0.08714 -0.02711 0.00159 0.05502 10 R10 -0.00352 -0.00446 -0.00164 0.05565 11 R11 -0.00424 -0.00978 0.00081 0.06315 12 R12 0.05252 -0.02618 0.00000 0.06372 13 R13 0.00000 -0.00047 -0.00287 0.06775 14 R14 0.00352 -0.00331 0.00000 0.06988 15 R15 0.00423 -0.00282 0.00000 0.07730 16 R16 -0.58249 0.17587 0.00255 0.07761 17 A1 -0.03774 0.02968 0.00000 0.07894 18 A2 -0.04865 -0.00557 -0.00122 0.07918 19 A3 -0.02781 0.03203 0.00028 0.08406 20 A4 -0.02839 0.00839 0.00000 0.09100 21 A5 0.01705 0.01408 0.00000 0.09830 22 A6 0.01638 0.02161 -0.00086 0.10540 23 A7 -0.10410 -0.01139 0.00000 0.13834 24 A8 0.07147 0.03979 0.00053 0.13835 25 A9 0.00761 -0.01393 0.00265 0.15608 26 A10 -0.06848 -0.03654 0.00000 0.18779 27 A11 0.00872 -0.02882 0.00089 0.20908 28 A12 0.02507 0.01952 -0.00172 0.31914 29 A13 -0.08861 0.00187 0.00088 0.36027 30 A14 -0.00921 -0.05980 0.00034 0.36029 31 A15 -0.06353 -0.02489 0.00000 0.36030 32 A16 0.04865 -0.00557 0.00000 0.36030 33 A17 0.03774 0.02968 0.00027 0.36059 34 A18 0.02781 0.03203 0.00000 0.36059 35 A19 0.02839 0.00839 0.00000 0.36059 36 A20 -0.01705 0.01408 0.00052 0.36064 37 A21 -0.01638 0.02161 0.00000 0.36367 38 A22 -0.00761 -0.01393 0.00000 0.38342 39 A23 -0.07147 0.03979 -0.00013 0.38922 40 A24 -0.02507 0.01952 0.00000 0.42246 41 A25 0.08861 0.00187 -0.00113 0.42800 42 A26 0.06353 -0.02489 0.00608 0.50968 43 A27 0.00921 -0.05980 0.000001000.00000 44 A28 0.10410 -0.01139 0.000001000.00000 45 A29 -0.00872 -0.02882 0.000001000.00000 46 A30 0.06848 -0.03654 0.000001000.00000 47 D1 0.16697 0.21052 0.000001000.00000 48 D2 0.15181 0.12302 0.000001000.00000 49 D3 -0.00225 0.30459 0.000001000.00000 50 D4 -0.01741 0.21709 0.000001000.00000 51 D5 0.01267 -0.10719 0.000001000.00000 52 D6 0.14556 -0.07138 0.000001000.00000 53 D7 -0.03223 -0.15136 0.000001000.00000 54 D8 0.02802 -0.02174 0.000001000.00000 55 D9 0.16091 0.01407 0.000001000.00000 56 D10 -0.01687 -0.06591 0.000001000.00000 57 D11 -0.04136 -0.12433 0.000001000.00000 58 D12 -0.01637 -0.15335 0.000001000.00000 59 D13 -0.00134 -0.14752 0.000001000.00000 60 D14 -0.03900 -0.10098 0.000001000.00000 61 D15 -0.01401 -0.13000 0.000001000.00000 62 D16 0.00102 -0.12416 0.000001000.00000 63 D17 -0.02634 -0.09854 0.000001000.00000 64 D18 -0.00135 -0.12757 0.000001000.00000 65 D19 0.01368 -0.12173 0.000001000.00000 66 D20 -0.06105 0.22326 0.000001000.00000 67 D21 -0.04589 0.13577 0.000001000.00000 68 D22 0.00225 0.30459 0.000001000.00000 69 D23 0.01741 0.21709 0.000001000.00000 70 D24 -0.16697 0.21052 0.000001000.00000 71 D25 -0.15181 0.12302 0.000001000.00000 72 D26 0.03223 -0.15136 0.000001000.00000 73 D27 -0.14556 -0.07138 0.000001000.00000 74 D28 0.01687 -0.06591 0.000001000.00000 75 D29 -0.16091 0.01407 0.000001000.00000 76 D30 0.06105 0.22326 0.000001000.00000 77 D31 0.04589 0.13577 0.000001000.00000 78 D32 0.04136 -0.12433 0.000001000.00000 79 D33 0.02634 -0.09854 0.000001000.00000 80 D34 0.03900 -0.10098 0.000001000.00000 81 D35 0.00134 -0.14752 0.000001000.00000 82 D36 -0.01368 -0.12173 0.000001000.00000 83 D37 -0.00102 -0.12416 0.000001000.00000 84 D38 0.01637 -0.15335 0.000001000.00000 85 D39 0.00135 -0.12757 0.000001000.00000 86 D40 0.01401 -0.13000 0.000001000.00000 87 D41 -0.01267 -0.10719 0.000001000.00000 88 D42 -0.02802 -0.02174 0.000001000.00000 RFO step: Lambda0=2.349171058D-02 Lambda=-3.84962464D-03. 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)= 0.03063710 RMS(Int)= 0.00059309 Iteration 2 RMS(Cart)= 0.00067852 RMS(Int)= 0.00017915 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00017915 ClnCor: largest displacement from symmetrization is 7.49D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68734 0.00098 0.00000 0.00847 0.00847 2.69580 R2 2.05072 0.00020 0.00000 0.00298 0.00298 2.05370 R3 2.03283 0.00025 0.00000 0.00149 0.00149 2.03432 R4 2.63440 0.00157 0.00000 0.00936 0.00932 2.64372 R5 2.03574 0.00054 0.00000 0.00014 0.00014 2.03587 R6 3.69169 -0.00074 0.00000 -0.07653 -0.07650 3.61519 R7 2.03206 0.00008 0.00000 0.00102 0.00102 2.03309 R8 2.02639 0.00052 0.00000 0.00156 0.00156 2.02795 R9 2.68734 0.00098 0.00000 0.00847 0.00847 2.69580 R10 2.03283 0.00025 0.00000 0.00149 0.00149 2.03432 R11 2.05072 0.00020 0.00000 0.00298 0.00298 2.05370 R12 2.63440 0.00157 0.00000 0.00936 0.00932 2.64372 R13 2.03574 0.00054 0.00000 0.00014 0.00014 2.03587 R14 2.02639 0.00052 0.00000 0.00156 0.00156 2.02795 R15 2.03206 0.00008 0.00000 0.00102 0.00102 2.03309 R16 3.69169 -0.00074 0.00000 -0.07653 -0.07650 3.61519 A1 1.91443 0.00131 0.00000 -0.00867 -0.00875 1.90568 A2 2.21171 -0.00116 0.00000 -0.00435 -0.00450 2.20721 A3 1.92493 0.00042 0.00000 -0.01207 -0.01236 1.91257 A4 2.09722 -0.00064 0.00000 -0.00140 -0.00201 2.09521 A5 2.01937 0.00100 0.00000 -0.00453 -0.00445 2.01492 A6 2.02572 0.00018 0.00000 -0.00679 -0.00667 2.01905 A7 1.76638 0.00058 0.00000 0.01292 0.01257 1.77895 A8 2.13066 -0.00011 0.00000 -0.01821 -0.01823 2.11243 A9 2.02655 0.00011 0.00000 0.00509 0.00484 2.03139 A10 1.81072 -0.00156 0.00000 0.01223 0.01255 1.82326 A11 1.69160 0.00037 0.00000 0.00876 0.00874 1.70034 A12 1.94760 0.00041 0.00000 -0.00734 -0.00756 1.94004 A13 1.85306 0.00018 0.00000 0.00696 0.00651 1.85957 A14 1.59566 0.00000 0.00000 0.02124 0.02139 1.61705 A15 1.92280 -0.00130 0.00000 0.00727 0.00747 1.93027 A16 2.21171 -0.00116 0.00000 -0.00435 -0.00450 2.20721 A17 1.91443 0.00131 0.00000 -0.00867 -0.00875 1.90568 A18 1.92493 0.00042 0.00000 -0.01207 -0.01236 1.91257 A19 2.09722 -0.00064 0.00000 -0.00140 -0.00201 2.09521 A20 2.01937 0.00100 0.00000 -0.00453 -0.00445 2.01492 A21 2.02572 0.00018 0.00000 -0.00679 -0.00667 2.01905 A22 2.02655 0.00011 0.00000 0.00509 0.00484 2.03139 A23 2.13066 -0.00011 0.00000 -0.01821 -0.01823 2.11243 A24 1.94760 0.00041 0.00000 -0.00734 -0.00756 1.94004 A25 1.85306 0.00018 0.00000 0.00696 0.00651 1.85957 A26 1.92280 -0.00130 0.00000 0.00727 0.00747 1.93027 A27 1.59566 0.00000 0.00000 0.02124 0.02139 1.61705 A28 1.76638 0.00058 0.00000 0.01292 0.01257 1.77895 A29 1.69160 0.00037 0.00000 0.00876 0.00874 1.70034 A30 1.81072 -0.00156 0.00000 0.01223 0.01255 1.82326 D1 2.28326 0.00395 0.00000 -0.05949 -0.05969 2.22357 D2 -0.29166 0.00290 0.00000 -0.03403 -0.03414 -0.32580 D3 -1.61601 0.00511 0.00000 -0.09970 -0.09961 -1.71563 D4 2.09226 0.00405 0.00000 -0.07425 -0.07406 2.01819 D5 -1.06982 -0.00285 0.00000 0.04330 0.04337 -1.02645 D6 -3.06314 -0.00124 0.00000 0.02668 0.02690 -3.03624 D7 0.73709 -0.00207 0.00000 0.06222 0.06220 0.79929 D8 1.50313 -0.00153 0.00000 0.01847 0.01846 1.52159 D9 -0.49019 0.00007 0.00000 0.00185 0.00198 -0.48821 D10 -2.97315 -0.00076 0.00000 0.03739 0.03729 -2.93586 D11 0.99166 -0.00339 0.00000 0.02031 0.02005 1.01171 D12 -3.03922 -0.00458 0.00000 0.02585 0.02578 -3.01345 D13 -1.08006 -0.00436 0.00000 0.02275 0.02269 -1.05736 D14 -3.06993 -0.00393 0.00000 0.01121 0.01107 -3.05886 D15 -0.81763 -0.00512 0.00000 0.01675 0.01679 -0.80083 D16 1.14154 -0.00490 0.00000 0.01364 0.01371 1.15525 D17 -1.07528 -0.00376 0.00000 0.00925 0.00910 -1.06618 D18 1.17703 -0.00495 0.00000 0.01479 0.01482 1.19185 D19 3.13620 -0.00473 0.00000 0.01169 0.01174 -3.13525 D20 0.20604 0.00470 0.00000 -0.06749 -0.06758 0.13846 D21 -2.36887 0.00364 0.00000 -0.04203 -0.04204 -2.41091 D22 -1.61601 0.00511 0.00000 -0.09970 -0.09961 -1.71563 D23 2.09226 0.00405 0.00000 -0.07425 -0.07406 2.01819 D24 2.28326 0.00395 0.00000 -0.05949 -0.05969 2.22357 D25 -0.29166 0.00290 0.00000 -0.03403 -0.03414 -0.32580 D26 0.73709 -0.00207 0.00000 0.06222 0.06220 0.79929 D27 -3.06314 -0.00124 0.00000 0.02668 0.02690 -3.03624 D28 -2.97315 -0.00076 0.00000 0.03739 0.03729 -2.93586 D29 -0.49019 0.00007 0.00000 0.00185 0.00198 -0.48821 D30 0.20604 0.00470 0.00000 -0.06749 -0.06758 0.13846 D31 -2.36887 0.00364 0.00000 -0.04203 -0.04204 -2.41091 D32 0.99166 -0.00339 0.00000 0.02031 0.02005 1.01171 D33 -1.07528 -0.00376 0.00000 0.00925 0.00910 -1.06618 D34 -3.06993 -0.00393 0.00000 0.01121 0.01107 -3.05886 D35 -1.08006 -0.00436 0.00000 0.02275 0.02269 -1.05736 D36 3.13620 -0.00473 0.00000 0.01169 0.01174 -3.13525 D37 1.14154 -0.00490 0.00000 0.01364 0.01371 1.15525 D38 -3.03922 -0.00458 0.00000 0.02585 0.02578 -3.01345 D39 1.17703 -0.00495 0.00000 0.01479 0.01482 1.19185 D40 -0.81763 -0.00512 0.00000 0.01675 0.01679 -0.80083 D41 -1.06982 -0.00285 0.00000 0.04330 0.04337 -1.02645 D42 1.50313 -0.00153 0.00000 0.01847 0.01846 1.52159 Item Value Threshold Converged? Maximum Force 0.005121 0.000450 NO RMS Force 0.002658 0.000300 NO Maximum Displacement 0.091618 0.001800 NO RMS Displacement 0.030772 0.001200 NO Predicted change in Energy= 5.342360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216574 -1.002344 2.276036 2 6 0 0.106993 -0.922069 1.749923 3 6 0 0.420937 0.043735 0.787708 4 6 0 -0.802855 -0.386614 -0.618352 5 6 0 -2.111601 -0.307519 -0.056217 6 6 0 -2.289087 0.194051 1.237661 7 1 0 -1.578373 -2.022490 2.178685 8 1 0 0.624960 -1.861885 1.654456 9 1 0 -2.789844 -1.091201 -0.350303 10 1 0 -1.760084 1.096813 1.476012 11 1 0 -3.253717 0.172083 1.713567 12 1 0 -1.561829 -0.584275 3.206038 13 1 0 1.384846 0.057952 0.310050 14 1 0 0.068462 1.039239 0.978413 15 1 0 -0.352970 0.320439 -1.294048 16 1 0 -0.629863 -1.396777 -0.979902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426558 0.000000 3 C 2.447620 1.398998 0.000000 4 C 2.987938 2.592925 1.913078 0.000000 5 C 2.592925 2.926084 2.692458 1.426558 0.000000 6 C 1.913078 2.692458 2.751232 2.447620 1.398998 7 H 1.086772 2.057965 3.193954 3.331807 2.867097 8 H 2.125187 1.077338 2.103393 3.062798 3.582069 9 H 3.062798 3.582069 3.590579 2.125187 1.077338 10 H 2.311256 2.763492 2.517853 2.739198 2.107947 11 H 2.417768 3.534524 3.791671 3.428807 2.160227 12 H 1.076515 2.240389 3.189682 3.903981 3.319811 13 H 3.428807 2.160227 1.075863 2.417768 3.534524 14 H 2.739198 2.107947 1.073142 2.311256 2.763492 15 H 3.903981 3.319811 2.238125 1.076515 2.240389 16 H 3.331807 2.867097 2.510716 1.086772 2.057965 6 7 8 9 10 6 C 0.000000 7 H 2.510716 0.000000 8 H 3.590579 2.270525 0.000000 9 H 2.103393 2.954783 4.034092 0.000000 10 H 1.073142 3.202627 3.804493 3.030386 0.000000 11 H 1.075863 2.799869 4.380029 2.463864 1.772710 12 H 2.238125 1.767537 2.970141 3.796387 2.420403 13 H 3.791671 4.074396 2.463864 4.380029 3.511308 14 H 2.517853 3.677893 3.030386 3.804493 1.895916 15 H 3.189682 4.364723 3.796387 2.970141 3.202492 16 H 3.193954 3.356763 2.954783 2.270525 3.677893 11 12 13 14 15 11 H 0.000000 12 H 2.379503 0.000000 13 H 4.847592 4.181159 0.000000 14 H 3.511308 3.202492 1.772710 0.000000 15 H 4.181159 4.746643 2.379503 2.420403 0.000000 16 H 4.074396 4.364723 2.799869 3.202627 1.767537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145728 0.958776 -0.299686 2 6 0 -0.190877 1.450537 -0.217655 3 6 0 -1.145728 0.761333 0.537628 4 6 0 -1.145728 -0.958776 -0.299686 5 6 0 0.190877 -1.450537 -0.217655 6 6 0 1.145728 -0.761333 0.537628 7 1 0 1.432087 0.875267 -1.344720 8 1 0 -0.560128 1.937713 -1.104769 9 1 0 0.560128 -1.937713 -1.104769 10 1 0 0.839714 -0.439892 1.514698 11 1 0 2.178667 -1.062167 0.533638 12 1 0 1.988200 1.296039 0.279434 13 1 0 -2.178667 1.062167 0.533638 14 1 0 -0.839714 0.439892 1.514698 15 1 0 -1.988200 -1.296039 0.279434 16 1 0 -1.432087 -0.875267 -1.344720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6275267 4.0952249 2.6705853 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 233.8790064795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.535615545 A.U. after 11 cycles Convg = 0.4181D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000571389 -0.002929210 0.001220551 2 6 -0.002745679 -0.008305635 -0.002174094 3 6 0.000616993 0.006231794 0.006043523 4 6 0.000096389 -0.002178615 -0.002375047 5 6 0.001156942 -0.008778571 -0.001687363 6 6 0.000726527 0.008215509 -0.002778072 7 1 -0.003882693 0.000361264 0.008329116 8 1 -0.002497986 -0.001571080 -0.006541933 9 1 0.001921975 -0.004622956 0.005141927 10 1 -0.001964039 0.000475401 0.005390641 11 1 -0.001839971 -0.005049933 -0.003707827 12 1 0.004324460 0.010247043 -0.002647279 13 1 0.000776567 -0.006385190 0.001123203 14 1 0.002229259 0.002376586 -0.004746021 15 1 -0.002560485 0.008721549 0.006934654 16 1 0.004213131 0.003192044 -0.007525979 ------------------------------------------------------------------- Cartesian Forces: Max 0.010247043 RMS 0.004609589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005584014 RMS 0.002721162 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 28 29 30 Eigenvalues --- 0.00170 0.01141 0.01456 0.02243 0.03102 Eigenvalues --- 0.03974 0.04566 0.05309 0.05454 0.05591 Eigenvalues --- 0.06279 0.06352 0.06730 0.07046 0.07766 Eigenvalues --- 0.07787 0.07954 0.07954 0.08499 0.09194 Eigenvalues --- 0.09855 0.10616 0.13697 0.13719 0.15643 Eigenvalues --- 0.18990 0.21067 0.31741 0.36026 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38386 0.38894 0.42128 Eigenvalues --- 0.42893 0.506681000.000001000.000001000.00000 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: D3 D22 D30 D20 D4 1 0.31536 0.31536 0.22751 0.22751 0.22413 D23 D1 D24 R6 R16 1 0.22413 0.21209 0.21209 0.20818 0.20818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08945 -0.03105 0.02111 0.00170 2 R2 0.00425 -0.01081 0.00000 0.01141 3 R3 0.00352 -0.00571 0.00803 0.01456 4 R4 -0.05184 -0.03368 0.00000 0.02243 5 R5 0.00000 -0.00047 0.00417 0.03102 6 R6 0.58258 0.20818 0.00000 0.03974 7 R7 -0.00424 -0.00359 0.00000 0.04566 8 R8 -0.00353 -0.00582 0.00000 0.05309 9 R9 -0.08945 -0.03105 -0.00182 0.05454 10 R10 -0.00352 -0.00571 -0.00044 0.05591 11 R11 -0.00425 -0.01081 0.00123 0.06279 12 R12 0.05184 -0.03368 0.00000 0.06352 13 R13 0.00000 -0.00047 -0.00319 0.06730 14 R14 0.00353 -0.00582 0.00000 0.07046 15 R15 0.00424 -0.00359 0.00290 0.07766 16 R16 -0.58258 0.20818 0.00000 0.07787 17 A1 -0.03760 0.02470 -0.00187 0.07954 18 A2 -0.05200 0.00908 0.00000 0.07954 19 A3 -0.03027 0.03370 -0.00025 0.08499 20 A4 -0.02577 0.01608 0.00000 0.09194 21 A5 0.01787 0.01120 0.00000 0.09855 22 A6 0.01425 0.02139 -0.00095 0.10616 23 A7 -0.10451 -0.01527 0.00000 0.13697 24 A8 0.07504 0.05011 0.00076 0.13719 25 A9 0.00852 -0.01394 0.00266 0.15643 26 A10 -0.07172 -0.04099 0.00000 0.18990 27 A11 0.01093 -0.03607 0.00080 0.21067 28 A12 0.02666 0.02112 -0.00289 0.31741 29 A13 -0.08644 0.00199 0.00117 0.36026 30 A14 -0.01021 -0.06989 -0.00030 0.36029 31 A15 -0.06527 -0.02512 0.00000 0.36030 32 A16 0.05200 0.00908 0.00000 0.36030 33 A17 0.03760 0.02470 0.00025 0.36059 34 A18 0.03027 0.03370 0.00000 0.36059 35 A19 0.02577 0.01608 0.00000 0.36059 36 A20 -0.01787 0.01120 0.00058 0.36064 37 A21 -0.01425 0.02139 0.00000 0.36367 38 A22 -0.00852 -0.01394 0.00000 0.38386 39 A23 -0.07504 0.05011 0.00001 0.38894 40 A24 -0.02666 0.02112 0.00000 0.42128 41 A25 0.08644 0.00199 -0.00174 0.42893 42 A26 0.06527 -0.02512 0.00862 0.50668 43 A27 0.01021 -0.06989 0.000001000.00000 44 A28 0.10451 -0.01527 0.000001000.00000 45 A29 -0.01093 -0.03607 0.000001000.00000 46 A30 0.07172 -0.04099 0.000001000.00000 47 D1 0.16684 0.21209 0.000001000.00000 48 D2 0.15039 0.12086 0.000001000.00000 49 D3 -0.00001 0.31536 0.000001000.00000 50 D4 -0.01647 0.22413 0.000001000.00000 51 D5 0.00925 -0.10959 0.000001000.00000 52 D6 0.14188 -0.07148 0.000001000.00000 53 D7 -0.03435 -0.16528 0.000001000.00000 54 D8 0.02687 -0.02145 0.000001000.00000 55 D9 0.15950 0.01666 0.000001000.00000 56 D10 -0.01673 -0.07714 0.000001000.00000 57 D11 -0.04304 -0.11698 0.000001000.00000 58 D12 -0.01710 -0.13602 0.000001000.00000 59 D13 -0.00173 -0.13412 0.000001000.00000 60 D14 -0.04120 -0.08644 0.000001000.00000 61 D15 -0.01527 -0.10548 0.000001000.00000 62 D16 0.00011 -0.10358 0.000001000.00000 63 D17 -0.02764 -0.08686 0.000001000.00000 64 D18 -0.00170 -0.10590 0.000001000.00000 65 D19 0.01368 -0.10400 0.000001000.00000 66 D20 -0.06050 0.22751 0.000001000.00000 67 D21 -0.04404 0.13628 0.000001000.00000 68 D22 0.00001 0.31536 0.000001000.00000 69 D23 0.01647 0.22413 0.000001000.00000 70 D24 -0.16684 0.21209 0.000001000.00000 71 D25 -0.15039 0.12086 0.000001000.00000 72 D26 0.03435 -0.16528 0.000001000.00000 73 D27 -0.14188 -0.07148 0.000001000.00000 74 D28 0.01673 -0.07714 0.000001000.00000 75 D29 -0.15950 0.01666 0.000001000.00000 76 D30 0.06050 0.22751 0.000001000.00000 77 D31 0.04404 0.13628 0.000001000.00000 78 D32 0.04304 -0.11698 0.000001000.00000 79 D33 0.02764 -0.08686 0.000001000.00000 80 D34 0.04120 -0.08644 0.000001000.00000 81 D35 0.00173 -0.13412 0.000001000.00000 82 D36 -0.01368 -0.10400 0.000001000.00000 83 D37 -0.00011 -0.10358 0.000001000.00000 84 D38 0.01710 -0.13602 0.000001000.00000 85 D39 0.00170 -0.10590 0.000001000.00000 86 D40 0.01527 -0.10548 0.000001000.00000 87 D41 -0.00925 -0.10959 0.000001000.00000 88 D42 -0.02687 -0.02145 0.000001000.00000 RFO step: Lambda0=2.197832992D-02 Lambda=-4.48862156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.02935274 RMS(Int)= 0.00057097 Iteration 2 RMS(Cart)= 0.00064191 RMS(Int)= 0.00018239 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00018239 ClnCor: largest displacement from symmetrization is 2.95D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69580 0.00143 0.00000 0.00950 0.00950 2.70530 R2 2.05370 0.00021 0.00000 0.00319 0.00319 2.05689 R3 2.03432 0.00031 0.00000 0.00187 0.00187 2.03619 R4 2.64372 0.00220 0.00000 0.01169 0.01167 2.65540 R5 2.03587 0.00075 0.00000 0.00011 0.00011 2.03598 R6 3.61519 -0.00124 0.00000 -0.08635 -0.08633 3.52886 R7 2.03309 0.00011 0.00000 0.00126 0.00126 2.03435 R8 2.02795 0.00063 0.00000 0.00242 0.00242 2.03036 R9 2.69580 0.00143 0.00000 0.00950 0.00950 2.70530 R10 2.03432 0.00031 0.00000 0.00187 0.00187 2.03619 R11 2.05370 0.00021 0.00000 0.00319 0.00319 2.05689 R12 2.64372 0.00220 0.00000 0.01169 0.01167 2.65540 R13 2.03587 0.00075 0.00000 0.00011 0.00011 2.03598 R14 2.02795 0.00063 0.00000 0.00242 0.00242 2.03036 R15 2.03309 0.00011 0.00000 0.00126 0.00126 2.03435 R16 3.61519 -0.00124 0.00000 -0.08635 -0.08633 3.52886 A1 1.90568 0.00139 0.00000 -0.00634 -0.00645 1.89923 A2 2.20721 -0.00127 0.00000 -0.01022 -0.01041 2.19680 A3 1.91257 0.00055 0.00000 -0.01216 -0.01251 1.90006 A4 2.09521 -0.00120 0.00000 -0.00390 -0.00447 2.09075 A5 2.01492 0.00138 0.00000 -0.00314 -0.00308 2.01183 A6 2.01905 0.00048 0.00000 -0.00606 -0.00595 2.01310 A7 1.77895 0.00053 0.00000 0.01421 0.01389 1.79285 A8 2.11243 0.00006 0.00000 -0.02150 -0.02157 2.09086 A9 2.03139 0.00000 0.00000 0.00471 0.00440 2.03579 A10 1.82326 -0.00186 0.00000 0.01352 0.01385 1.83711 A11 1.70034 0.00059 0.00000 0.01114 0.01109 1.71143 A12 1.94004 0.00045 0.00000 -0.00776 -0.00804 1.93200 A13 1.85957 0.00041 0.00000 0.00725 0.00687 1.86644 A14 1.61705 -0.00010 0.00000 0.02376 0.02397 1.64102 A15 1.93027 -0.00156 0.00000 0.00716 0.00732 1.93759 A16 2.20721 -0.00127 0.00000 -0.01022 -0.01041 2.19680 A17 1.90568 0.00139 0.00000 -0.00634 -0.00645 1.89923 A18 1.91257 0.00055 0.00000 -0.01216 -0.01251 1.90006 A19 2.09521 -0.00120 0.00000 -0.00390 -0.00447 2.09075 A20 2.01492 0.00138 0.00000 -0.00314 -0.00308 2.01183 A21 2.01905 0.00048 0.00000 -0.00606 -0.00595 2.01310 A22 2.03139 0.00000 0.00000 0.00471 0.00440 2.03579 A23 2.11243 0.00006 0.00000 -0.02150 -0.02157 2.09086 A24 1.94004 0.00045 0.00000 -0.00776 -0.00804 1.93200 A25 1.85957 0.00041 0.00000 0.00725 0.00687 1.86644 A26 1.93027 -0.00156 0.00000 0.00716 0.00732 1.93759 A27 1.61705 -0.00010 0.00000 0.02376 0.02397 1.64102 A28 1.77895 0.00053 0.00000 0.01421 0.01389 1.79285 A29 1.70034 0.00059 0.00000 0.01114 0.01109 1.71143 A30 1.82326 -0.00186 0.00000 0.01352 0.01385 1.83711 D1 2.22357 0.00426 0.00000 -0.05665 -0.05684 2.16673 D2 -0.32580 0.00292 0.00000 -0.03198 -0.03210 -0.35789 D3 -1.71563 0.00558 0.00000 -0.09876 -0.09861 -1.81424 D4 2.01819 0.00424 0.00000 -0.07410 -0.07386 1.94433 D5 -1.02645 -0.00356 0.00000 0.04252 0.04257 -0.98388 D6 -3.03624 -0.00161 0.00000 0.02552 0.02575 -3.01049 D7 0.79929 -0.00257 0.00000 0.06525 0.06521 0.86450 D8 1.52159 -0.00192 0.00000 0.01874 0.01873 1.54032 D9 -0.48821 0.00002 0.00000 0.00174 0.00191 -0.48630 D10 -2.93586 -0.00093 0.00000 0.04147 0.04137 -2.89449 D11 1.01171 -0.00309 0.00000 0.01606 0.01583 1.02754 D12 -3.01345 -0.00439 0.00000 0.01719 0.01715 -2.99630 D13 -1.05736 -0.00415 0.00000 0.01550 0.01547 -1.04189 D14 -3.05886 -0.00362 0.00000 0.00477 0.00463 -3.05423 D15 -0.80083 -0.00491 0.00000 0.00590 0.00596 -0.79488 D16 1.15525 -0.00467 0.00000 0.00421 0.00428 1.15953 D17 -1.06618 -0.00342 0.00000 0.00381 0.00365 -1.06253 D18 1.19185 -0.00471 0.00000 0.00494 0.00497 1.19682 D19 -3.13525 -0.00447 0.00000 0.00325 0.00329 -3.13196 D20 0.13846 0.00514 0.00000 -0.06585 -0.06595 0.07251 D21 -2.41091 0.00379 0.00000 -0.04119 -0.04120 -2.45211 D22 -1.71563 0.00558 0.00000 -0.09876 -0.09861 -1.81424 D23 2.01819 0.00424 0.00000 -0.07410 -0.07386 1.94433 D24 2.22357 0.00426 0.00000 -0.05665 -0.05684 2.16673 D25 -0.32580 0.00292 0.00000 -0.03198 -0.03210 -0.35789 D26 0.79929 -0.00257 0.00000 0.06525 0.06521 0.86450 D27 -3.03624 -0.00161 0.00000 0.02552 0.02575 -3.01049 D28 -2.93586 -0.00093 0.00000 0.04147 0.04137 -2.89449 D29 -0.48821 0.00002 0.00000 0.00174 0.00191 -0.48630 D30 0.13846 0.00514 0.00000 -0.06585 -0.06595 0.07251 D31 -2.41091 0.00379 0.00000 -0.04119 -0.04120 -2.45211 D32 1.01171 -0.00309 0.00000 0.01606 0.01583 1.02754 D33 -1.06618 -0.00342 0.00000 0.00381 0.00365 -1.06253 D34 -3.05886 -0.00362 0.00000 0.00477 0.00463 -3.05423 D35 -1.05736 -0.00415 0.00000 0.01550 0.01547 -1.04189 D36 -3.13525 -0.00447 0.00000 0.00325 0.00329 -3.13196 D37 1.15525 -0.00467 0.00000 0.00421 0.00428 1.15953 D38 -3.01345 -0.00439 0.00000 0.01719 0.01715 -2.99630 D39 1.19185 -0.00471 0.00000 0.00494 0.00497 1.19682 D40 -0.80083 -0.00491 0.00000 0.00590 0.00596 -0.79488 D41 -1.02645 -0.00356 0.00000 0.04252 0.04257 -0.98388 D42 1.52159 -0.00192 0.00000 0.01874 0.01873 1.54032 Item Value Threshold Converged? Maximum Force 0.005584 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.087056 0.001800 NO RMS Displacement 0.029522 0.001200 NO Predicted change in Energy= 4.829008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231264 -0.998320 2.258757 2 6 0 0.105749 -0.897258 1.757144 3 6 0 0.408590 0.047746 0.762272 4 6 0 -0.788383 -0.392992 -0.601605 5 6 0 -2.105736 -0.282644 -0.052208 6 6 0 -2.277247 0.184594 1.261866 7 1 0 -1.576001 -2.023345 2.135376 8 1 0 0.642230 -1.828934 1.686808 9 1 0 -2.799766 -1.045133 -0.364796 10 1 0 -1.765460 1.093109 1.520814 11 1 0 -3.252076 0.153924 1.717592 12 1 0 -1.579317 -0.625539 3.207919 13 1 0 1.380205 0.043845 0.298733 14 1 0 0.074878 1.054120 0.936136 15 1 0 -0.342934 0.281560 -1.314043 16 1 0 -0.634064 -1.415594 -0.941038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431584 0.000000 3 C 2.454148 1.405175 0.000000 4 C 2.957065 2.572441 1.867393 0.000000 5 C 2.572441 2.922699 2.663526 1.431584 0.000000 6 C 1.867393 2.663526 2.735332 2.454148 1.405175 7 H 1.088460 2.058984 3.180163 3.281685 2.845379 8 H 2.127681 1.077395 2.105061 3.057028 3.600904 9 H 3.057028 3.600904 3.571865 2.127681 1.077395 10 H 2.281228 2.742049 2.528767 2.769086 2.117282 11 H 2.388349 3.518741 3.784757 3.427473 2.153341 12 H 1.077504 2.240095 3.222775 3.897708 3.320109 13 H 3.427473 2.153341 1.076531 2.388349 3.518741 14 H 2.769086 2.117282 1.074421 2.281228 2.742049 15 H 3.897708 3.320109 2.220483 1.077504 2.240095 16 H 3.281685 2.845379 2.475835 1.088460 2.058984 6 7 8 9 10 6 C 0.000000 7 H 2.475835 0.000000 8 H 3.571865 2.271466 0.000000 9 H 2.105061 2.950484 4.082984 0.000000 10 H 1.074421 3.182117 3.789837 3.032721 0.000000 11 H 1.076531 2.779258 4.370160 2.445130 1.769412 12 H 2.220483 1.761880 2.949103 3.798664 2.415517 13 H 3.784757 4.047924 2.445130 4.370160 3.534069 14 H 2.528767 3.692474 3.032721 3.789837 1.931375 15 H 3.222775 4.327995 3.798664 2.949103 3.273929 16 H 3.180163 3.274283 2.950484 2.271466 3.692474 11 12 13 14 15 11 H 0.000000 12 H 2.372080 0.000000 13 H 4.845958 4.203595 0.000000 14 H 3.534069 3.273929 1.769412 0.000000 15 H 4.203595 4.774894 2.372080 2.415517 0.000000 16 H 4.047924 4.327995 2.779258 3.182117 1.761880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149859 0.929452 -0.305584 2 6 0 -0.179156 1.450326 -0.196768 3 6 0 -1.149859 0.740496 0.530137 4 6 0 -1.149859 -0.929452 -0.305584 5 6 0 0.179156 -1.450326 -0.196768 6 6 0 1.149859 -0.740496 0.530137 7 1 0 1.406109 0.838504 -1.359533 8 1 0 -0.543104 1.967925 -1.068784 9 1 0 0.543104 -1.967925 -1.068784 10 1 0 0.871659 -0.415648 1.515764 11 1 0 2.175778 -1.066217 0.512344 12 1 0 2.012912 1.283779 0.233496 13 1 0 -2.175778 1.066217 0.512344 14 1 0 -0.871659 0.415648 1.515764 15 1 0 -2.012912 -1.283779 0.233496 16 1 0 -1.406109 -0.838504 -1.359533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6287884 4.1815692 2.6936892 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 234.6275284120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.530883863 A.U. after 11 cycles Convg = 0.2635D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001459672 -0.002306274 0.001291970 2 6 -0.001716801 -0.009706111 -0.002063171 3 6 0.000490797 0.007200212 0.005675767 4 6 0.001082336 -0.001751340 -0.002209092 5 6 -0.000096534 -0.009793273 -0.002344176 6 6 0.001006037 0.008895730 -0.002037683 7 1 -0.003747851 0.000101001 0.007775884 8 1 -0.002366016 -0.001896665 -0.006586759 9 1 0.001733239 -0.004907796 0.005048781 10 1 -0.001409601 0.000232564 0.004839151 11 1 -0.001593041 -0.004455058 -0.003376738 12 1 0.003950241 0.010358638 -0.002238637 13 1 0.000651205 -0.005672810 0.001087587 14 1 0.001619373 0.002023184 -0.004329295 15 1 -0.002156578 0.008929200 0.006598170 16 1 0.004012866 0.002748796 -0.007131758 ------------------------------------------------------------------- Cartesian Forces: Max 0.010358638 RMS 0.004605680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005893106 RMS 0.002733191 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 29 30 31 Eigenvalues --- 0.00003 0.01122 0.01430 0.02269 0.03138 Eigenvalues --- 0.03935 0.04584 0.05275 0.05388 0.05624 Eigenvalues --- 0.06239 0.06334 0.06674 0.07085 0.07761 Eigenvalues --- 0.07866 0.08004 0.08053 0.08613 0.09302 Eigenvalues --- 0.09889 0.10707 0.13560 0.13601 0.15685 Eigenvalues --- 0.19169 0.21210 0.31566 0.36025 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38443 0.38873 0.42003 Eigenvalues --- 0.42979 0.503581000.000001000.000001000.00000 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: D22 D3 R16 R6 D23 1 0.31938 0.31938 0.23197 0.23197 0.23027 D4 D20 D30 D24 D1 1 0.23027 0.22671 0.22671 0.21092 0.21092 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09160 -0.03532 0.02003 0.00003 2 R2 0.00426 -0.01177 0.00000 0.01122 3 R3 0.00353 -0.00690 0.00812 0.01430 4 R4 -0.05147 -0.04183 0.00000 0.02269 5 R5 0.00000 -0.00037 0.00355 0.03138 6 R6 0.58258 0.23197 0.00000 0.03935 7 R7 -0.00425 -0.00435 0.00000 0.04584 8 R8 -0.00353 -0.00819 0.00000 0.05275 9 R9 -0.09160 -0.03532 -0.00144 0.05388 10 R10 -0.00353 -0.00690 0.00008 0.05624 11 R11 -0.00426 -0.01177 0.00163 0.06239 12 R12 0.05147 -0.04183 0.00000 0.06334 13 R13 0.00000 -0.00037 -0.00321 0.06674 14 R14 0.00353 -0.00819 0.00000 0.07085 15 R15 0.00425 -0.00435 0.00308 0.07761 16 R16 -0.58258 0.23197 0.00000 0.07866 17 A1 -0.03759 0.01926 -0.00217 0.08004 18 A2 -0.05526 0.02482 0.00000 0.08053 19 A3 -0.03311 0.03402 0.00089 0.08613 20 A4 -0.02281 0.02509 0.00000 0.09302 21 A5 0.01859 0.00662 0.00000 0.09889 22 A6 0.01206 0.01881 -0.00127 0.10707 23 A7 -0.10508 -0.01500 0.00000 0.13560 24 A8 0.07875 0.05789 0.00094 0.13601 25 A9 0.00983 -0.01140 0.00242 0.15685 26 A10 -0.07488 -0.04504 0.00000 0.19169 27 A11 0.01298 -0.04537 0.00036 0.21210 28 A12 0.02851 0.02230 -0.00391 0.31566 29 A13 -0.08407 0.00163 0.00137 0.36025 30 A14 -0.01161 -0.07970 -0.00025 0.36029 31 A15 -0.06683 -0.02293 0.00000 0.36030 32 A16 0.05526 0.02482 0.00000 0.36030 33 A17 0.03759 0.01926 0.00023 0.36059 34 A18 0.03311 0.03402 0.00000 0.36059 35 A19 0.02281 0.02509 0.00000 0.36059 36 A20 -0.01859 0.00662 0.00062 0.36063 37 A21 -0.01206 0.01881 0.00000 0.36367 38 A22 -0.00983 -0.01140 0.00000 0.38443 39 A23 -0.07875 0.05789 0.00003 0.38873 40 A24 -0.02851 0.02230 0.00000 0.42003 41 A25 0.08407 0.00163 -0.00228 0.42979 42 A26 0.06683 -0.02293 0.01078 0.50358 43 A27 0.01161 -0.07970 0.000001000.00000 44 A28 0.10508 -0.01500 0.000001000.00000 45 A29 -0.01298 -0.04537 0.000001000.00000 46 A30 0.07488 -0.04504 0.000001000.00000 47 D1 0.16668 0.21092 0.000001000.00000 48 D2 0.14894 0.12180 0.000001000.00000 49 D3 0.00262 0.31938 0.000001000.00000 50 D4 -0.01512 0.23027 0.000001000.00000 51 D5 0.00618 -0.10604 0.000001000.00000 52 D6 0.13797 -0.06845 0.000001000.00000 53 D7 -0.03635 -0.17271 0.000001000.00000 54 D8 0.02611 -0.02095 0.000001000.00000 55 D9 0.15790 0.01664 0.000001000.00000 56 D10 -0.01642 -0.08762 0.000001000.00000 57 D11 -0.04463 -0.11254 0.000001000.00000 58 D12 -0.01783 -0.12074 0.000001000.00000 59 D13 -0.00212 -0.12403 0.000001000.00000 60 D14 -0.04337 -0.07554 0.000001000.00000 61 D15 -0.01657 -0.08374 0.000001000.00000 62 D16 -0.00086 -0.08703 0.000001000.00000 63 D17 -0.02884 -0.08054 0.000001000.00000 64 D18 -0.00204 -0.08873 0.000001000.00000 65 D19 0.01367 -0.09202 0.000001000.00000 66 D20 -0.05988 0.22671 0.000001000.00000 67 D21 -0.04214 0.13760 0.000001000.00000 68 D22 -0.00262 0.31938 0.000001000.00000 69 D23 0.01512 0.23027 0.000001000.00000 70 D24 -0.16668 0.21092 0.000001000.00000 71 D25 -0.14894 0.12180 0.000001000.00000 72 D26 0.03635 -0.17271 0.000001000.00000 73 D27 -0.13797 -0.06845 0.000001000.00000 74 D28 0.01642 -0.08762 0.000001000.00000 75 D29 -0.15790 0.01664 0.000001000.00000 76 D30 0.05988 0.22671 0.000001000.00000 77 D31 0.04214 0.13760 0.000001000.00000 78 D32 0.04463 -0.11254 0.000001000.00000 79 D33 0.02884 -0.08054 0.000001000.00000 80 D34 0.04337 -0.07554 0.000001000.00000 81 D35 0.00212 -0.12403 0.000001000.00000 82 D36 -0.01367 -0.09202 0.000001000.00000 83 D37 0.00086 -0.08703 0.000001000.00000 84 D38 0.01783 -0.12074 0.000001000.00000 85 D39 0.00204 -0.08873 0.000001000.00000 86 D40 0.01657 -0.08374 0.000001000.00000 87 D41 -0.00618 -0.10604 0.000001000.00000 88 D42 -0.02611 -0.02095 0.000001000.00000 RFO step: Lambda0=2.004557980D-02 Lambda=-4.59270844D-03. 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)= 0.02814173 RMS(Int)= 0.00056875 Iteration 2 RMS(Cart)= 0.00062142 RMS(Int)= 0.00018106 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018106 ClnCor: largest displacement from symmetrization is 2.42D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70530 0.00184 0.00000 0.01072 0.01072 2.71602 R2 2.05689 0.00021 0.00000 0.00340 0.00340 2.06029 R3 2.03619 0.00034 0.00000 0.00223 0.00223 2.03842 R4 2.65540 0.00279 0.00000 0.01428 0.01427 2.66967 R5 2.03598 0.00089 0.00000 0.00005 0.00005 2.03603 R6 3.52886 -0.00152 0.00000 -0.09249 -0.09249 3.43638 R7 2.03435 0.00014 0.00000 0.00150 0.00150 2.03585 R8 2.03036 0.00069 0.00000 0.00320 0.00320 2.03356 R9 2.70530 0.00184 0.00000 0.01072 0.01072 2.71602 R10 2.03619 0.00034 0.00000 0.00223 0.00223 2.03842 R11 2.05689 0.00021 0.00000 0.00340 0.00340 2.06029 R12 2.65540 0.00279 0.00000 0.01428 0.01427 2.66967 R13 2.03598 0.00089 0.00000 0.00005 0.00005 2.03603 R14 2.03036 0.00069 0.00000 0.00320 0.00320 2.03356 R15 2.03435 0.00014 0.00000 0.00150 0.00150 2.03585 R16 3.52886 -0.00152 0.00000 -0.09249 -0.09249 3.43638 A1 1.89923 0.00140 0.00000 -0.00393 -0.00408 1.89515 A2 2.19680 -0.00136 0.00000 -0.01621 -0.01642 2.18038 A3 1.90006 0.00069 0.00000 -0.01169 -0.01208 1.88798 A4 2.09075 -0.00166 0.00000 -0.00683 -0.00733 2.08342 A5 2.01183 0.00168 0.00000 -0.00102 -0.00097 2.01086 A6 2.01310 0.00078 0.00000 -0.00436 -0.00425 2.00884 A7 1.79285 0.00039 0.00000 0.01353 0.01327 1.80612 A8 2.09086 0.00028 0.00000 -0.02374 -0.02383 2.06703 A9 2.03579 -0.00013 0.00000 0.00342 0.00307 2.03885 A10 1.83711 -0.00208 0.00000 0.01460 0.01490 1.85201 A11 1.71143 0.00081 0.00000 0.01450 0.01444 1.72587 A12 1.93200 0.00048 0.00000 -0.00795 -0.00830 1.92370 A13 1.86644 0.00075 0.00000 0.00746 0.00717 1.87361 A14 1.64102 -0.00022 0.00000 0.02635 0.02660 1.66762 A15 1.93759 -0.00185 0.00000 0.00603 0.00616 1.94375 A16 2.19680 -0.00136 0.00000 -0.01621 -0.01642 2.18038 A17 1.89923 0.00140 0.00000 -0.00393 -0.00408 1.89515 A18 1.90006 0.00069 0.00000 -0.01169 -0.01208 1.88798 A19 2.09075 -0.00166 0.00000 -0.00683 -0.00733 2.08342 A20 2.01183 0.00168 0.00000 -0.00102 -0.00097 2.01086 A21 2.01310 0.00078 0.00000 -0.00436 -0.00425 2.00884 A22 2.03579 -0.00013 0.00000 0.00342 0.00307 2.03885 A23 2.09086 0.00028 0.00000 -0.02374 -0.02383 2.06703 A24 1.93200 0.00048 0.00000 -0.00795 -0.00830 1.92370 A25 1.86644 0.00075 0.00000 0.00746 0.00717 1.87361 A26 1.93759 -0.00185 0.00000 0.00603 0.00616 1.94375 A27 1.64102 -0.00022 0.00000 0.02635 0.02660 1.66762 A28 1.79285 0.00039 0.00000 0.01353 0.01327 1.80612 A29 1.71143 0.00081 0.00000 0.01450 0.01444 1.72587 A30 1.83711 -0.00208 0.00000 0.01460 0.01490 1.85201 D1 2.16673 0.00447 0.00000 -0.05354 -0.05373 2.11300 D2 -0.35789 0.00284 0.00000 -0.03209 -0.03221 -0.39010 D3 -1.81424 0.00589 0.00000 -0.09589 -0.09569 -1.90993 D4 1.94433 0.00426 0.00000 -0.07443 -0.07417 1.87016 D5 -0.98388 -0.00411 0.00000 0.03939 0.03942 -0.94445 D6 -3.01049 -0.00191 0.00000 0.02337 0.02361 -2.98689 D7 0.86450 -0.00298 0.00000 0.06573 0.06567 0.93017 D8 1.54032 -0.00218 0.00000 0.01904 0.01903 1.55934 D9 -0.48630 0.00002 0.00000 0.00302 0.00321 -0.48309 D10 -2.89449 -0.00105 0.00000 0.04538 0.04527 -2.84922 D11 1.02754 -0.00273 0.00000 0.01392 0.01371 1.04125 D12 -2.99630 -0.00408 0.00000 0.01056 0.01056 -2.98574 D13 -1.04189 -0.00384 0.00000 0.01081 0.01080 -1.03109 D14 -3.05423 -0.00321 0.00000 0.00060 0.00045 -3.05377 D15 -0.79488 -0.00455 0.00000 -0.00275 -0.00270 -0.79758 D16 1.15953 -0.00432 0.00000 -0.00251 -0.00246 1.15707 D17 -1.06253 -0.00298 0.00000 0.00138 0.00122 -1.06131 D18 1.19682 -0.00432 0.00000 -0.00198 -0.00194 1.19489 D19 -3.13196 -0.00409 0.00000 -0.00173 -0.00169 -3.13365 D20 0.07251 0.00548 0.00000 -0.06282 -0.06292 0.00959 D21 -2.45211 0.00385 0.00000 -0.04136 -0.04140 -2.49351 D22 -1.81424 0.00589 0.00000 -0.09589 -0.09569 -1.90993 D23 1.94433 0.00426 0.00000 -0.07443 -0.07417 1.87016 D24 2.16673 0.00447 0.00000 -0.05354 -0.05373 2.11300 D25 -0.35789 0.00284 0.00000 -0.03209 -0.03221 -0.39010 D26 0.86450 -0.00298 0.00000 0.06573 0.06567 0.93017 D27 -3.01049 -0.00191 0.00000 0.02337 0.02361 -2.98689 D28 -2.89449 -0.00105 0.00000 0.04538 0.04527 -2.84922 D29 -0.48630 0.00002 0.00000 0.00302 0.00321 -0.48309 D30 0.07251 0.00548 0.00000 -0.06282 -0.06292 0.00959 D31 -2.45211 0.00385 0.00000 -0.04136 -0.04140 -2.49351 D32 1.02754 -0.00273 0.00000 0.01392 0.01371 1.04125 D33 -1.06253 -0.00298 0.00000 0.00138 0.00122 -1.06131 D34 -3.05423 -0.00321 0.00000 0.00060 0.00045 -3.05377 D35 -1.04189 -0.00384 0.00000 0.01081 0.01080 -1.03109 D36 -3.13196 -0.00409 0.00000 -0.00173 -0.00169 -3.13365 D37 1.15953 -0.00432 0.00000 -0.00251 -0.00246 1.15707 D38 -2.99630 -0.00408 0.00000 0.01056 0.01056 -2.98574 D39 1.19682 -0.00432 0.00000 -0.00198 -0.00194 1.19489 D40 -0.79488 -0.00455 0.00000 -0.00275 -0.00270 -0.79758 D41 -0.98388 -0.00411 0.00000 0.03939 0.03942 -0.94445 D42 1.54032 -0.00218 0.00000 0.01904 0.01903 1.55934 Item Value Threshold Converged? Maximum Force 0.005893 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.083753 0.001800 NO RMS Displacement 0.028349 0.001200 NO Predicted change in Energy= 4.368364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247027 -0.992866 2.241076 2 6 0 0.103120 -0.874081 1.762849 3 6 0 0.395468 0.050477 0.735463 4 6 0 -0.772621 -0.398462 -0.583927 5 6 0 -2.098856 -0.260107 -0.047581 6 6 0 -2.264923 0.173277 1.286735 7 1 0 -1.578267 -2.021230 2.094736 8 1 0 0.657136 -1.797074 1.718307 9 1 0 -2.807587 -1.000813 -0.379076 10 1 0 -1.772985 1.089175 1.564500 11 1 0 -3.250505 0.133768 1.719979 12 1 0 -1.590602 -0.663252 3.208998 13 1 0 1.375216 0.027256 0.288039 14 1 0 0.083322 1.067943 0.894686 15 1 0 -0.338410 0.246579 -1.331553 16 1 0 -0.633076 -1.431451 -0.903504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437257 0.000000 3 C 2.460330 1.412727 0.000000 4 C 2.925580 2.549607 1.818452 0.000000 5 C 2.549607 2.916045 2.632731 1.437257 0.000000 6 C 1.818452 2.632731 2.719680 2.460330 1.412727 7 H 1.090261 2.062320 3.167842 3.233833 2.821717 8 H 2.132106 1.077420 2.109004 3.049689 3.616091 9 H 3.049689 3.616091 3.550629 2.132106 1.077420 10 H 2.251506 2.722771 2.543301 2.798129 2.127336 11 H 2.356856 3.502056 3.777477 3.425078 2.146090 12 H 1.078685 2.237071 3.251501 3.889150 3.320565 13 H 3.425078 2.146090 1.077327 2.356856 3.502056 14 H 2.798129 2.127336 1.076116 2.251506 2.722771 15 H 3.889150 3.320565 2.202177 1.078685 2.237071 16 H 3.233833 2.821717 2.437257 1.090261 2.062320 6 7 8 9 10 6 C 0.000000 7 H 2.437257 0.000000 8 H 3.550629 2.277931 0.000000 9 H 2.109004 2.944863 4.127632 0.000000 10 H 1.076116 3.161278 3.776185 3.035776 0.000000 11 H 1.077327 2.753332 4.358648 2.426826 1.766364 12 H 2.202177 1.756655 2.925754 3.803850 2.410111 13 H 3.777477 4.022874 2.426826 4.358648 3.559240 14 H 2.543301 3.707289 3.035776 3.776185 1.973569 15 H 3.251501 4.291813 3.803850 2.925754 3.339924 16 H 3.167842 3.198542 2.944863 2.277931 3.707289 11 12 13 14 15 11 H 0.000000 12 H 2.368057 0.000000 13 H 4.843459 4.219582 0.000000 14 H 3.559240 3.339924 1.766364 0.000000 15 H 4.219582 4.797121 2.368057 2.410111 0.000000 16 H 4.022874 4.291813 2.753332 3.161278 1.756655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154325 0.898492 -0.309745 2 6 0 -0.166945 1.448433 -0.177391 3 6 0 -1.154325 0.718818 0.521565 4 6 0 -1.154325 -0.898492 -0.309745 5 6 0 0.166945 -1.448433 -0.177391 6 6 0 1.154325 -0.718818 0.521565 7 1 0 1.384922 0.799786 -1.370759 8 1 0 -0.524007 1.996185 -1.033725 9 1 0 0.524007 -1.996185 -1.033725 10 1 0 0.904632 -0.394190 1.516701 11 1 0 2.171749 -1.071579 0.489277 12 1 0 2.032492 1.273605 0.191927 13 1 0 -2.171749 1.071579 0.489277 14 1 0 -0.904632 0.394190 1.516701 15 1 0 -2.032492 -1.273605 0.191927 16 1 0 -1.384922 -0.799786 -1.370759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6297306 4.2772874 2.7189194 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 235.4480081865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.526607950 A.U. after 11 cycles Convg = 0.2922D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002075236 -0.001640671 0.001274797 2 6 -0.000771789 -0.010742922 -0.001728699 3 6 0.000706420 0.007788766 0.005225481 4 6 0.001803989 -0.001276134 -0.001934068 5 6 -0.001194821 -0.010404668 -0.003051184 6 6 0.000879365 0.009263698 -0.001371199 7 1 -0.003475284 -0.000093200 0.007002383 8 1 -0.002140880 -0.002082095 -0.006327225 9 1 0.001489528 -0.004922099 0.004744103 10 1 -0.000867306 -0.000022953 0.004145354 11 1 -0.001288147 -0.003787751 -0.002909963 12 1 0.003504240 0.010077860 -0.001820399 13 1 0.000486920 -0.004828110 0.000962563 14 1 0.001013562 0.001595697 -0.003789875 15 1 -0.001750544 0.008780207 0.006082793 16 1 0.003679981 0.002294375 -0.006504863 ------------------------------------------------------------------- Cartesian Forces: Max 0.010742922 RMS 0.004498737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005987132 RMS 0.002677254 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 30 31 32 Eigenvalues --- -0.00157 0.01103 0.01412 0.02294 0.03187 Eigenvalues --- 0.03892 0.04593 0.05242 0.05318 0.05648 Eigenvalues --- 0.06196 0.06313 0.06610 0.07099 0.07751 Eigenvalues --- 0.07963 0.08064 0.08195 0.08742 0.09412 Eigenvalues --- 0.09928 0.10809 0.13434 0.13489 0.15726 Eigenvalues --- 0.19306 0.21330 0.31394 0.36024 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38503 0.38856 0.41872 Eigenvalues --- 0.43057 0.500601000.000001000.000001000.00000 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: D3 D22 R6 R16 D23 1 0.31904 0.31904 0.24680 0.24680 0.23807 D4 D20 D30 D24 D1 1 0.23807 0.22114 0.22114 0.20801 0.20801 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09356 -0.03974 0.01868 -0.00157 2 R2 0.00427 -0.01264 0.00000 0.01103 3 R3 0.00354 -0.00788 0.00773 0.01412 4 R4 -0.05140 -0.05001 0.00000 0.02294 5 R5 0.00000 -0.00017 0.00254 0.03187 6 R6 0.58251 0.24680 0.00000 0.03892 7 R7 -0.00426 -0.00499 0.00000 0.04593 8 R8 -0.00354 -0.00989 0.00000 0.05242 9 R9 -0.09356 -0.03974 -0.00104 0.05318 10 R10 -0.00354 -0.00788 0.00043 0.05648 11 R11 -0.00427 -0.01264 0.00178 0.06196 12 R12 0.05140 -0.05001 0.00000 0.06313 13 R13 0.00000 -0.00017 -0.00291 0.06610 14 R14 0.00354 -0.00989 0.00000 0.07099 15 R15 0.00426 -0.00499 0.00294 0.07751 16 R16 -0.58251 0.24680 0.00000 0.07963 17 A1 -0.03763 0.01526 -0.00210 0.08064 18 A2 -0.05826 0.03991 0.00000 0.08195 19 A3 -0.03626 0.03321 0.00145 0.08742 20 A4 -0.01959 0.03500 0.00000 0.09412 21 A5 0.01915 0.00039 0.00000 0.09928 22 A6 0.00991 0.01357 -0.00179 0.10809 23 A7 -0.10575 -0.01168 0.00000 0.13434 24 A8 0.08238 0.06189 0.00103 0.13489 25 A9 0.01150 -0.00628 0.00183 0.15726 26 A10 -0.07788 -0.04824 0.00000 0.19306 27 A11 0.01481 -0.05478 -0.00045 0.21330 28 A12 0.03061 0.02333 -0.00466 0.31394 29 A13 -0.08147 -0.00154 0.00138 0.36024 30 A14 -0.01335 -0.08866 -0.00020 0.36029 31 A15 -0.06820 -0.01741 0.00000 0.36030 32 A16 0.05826 0.03991 0.00000 0.36030 33 A17 0.03763 0.01526 0.00022 0.36059 34 A18 0.03626 0.03321 0.00000 0.36059 35 A19 0.01959 0.03500 0.00000 0.36059 36 A20 -0.01915 0.00039 0.00062 0.36063 37 A21 -0.00991 0.01357 0.00000 0.36367 38 A22 -0.01150 -0.00628 0.00000 0.38503 39 A23 -0.08238 0.06189 -0.00005 0.38856 40 A24 -0.03061 0.02333 0.00000 0.41872 41 A25 0.08147 -0.00154 -0.00266 0.43057 42 A26 0.06820 -0.01741 0.01218 0.50060 43 A27 0.01335 -0.08866 0.000001000.00000 44 A28 0.10575 -0.01168 0.000001000.00000 45 A29 -0.01481 -0.05478 0.000001000.00000 46 A30 0.07788 -0.04824 0.000001000.00000 47 D1 0.16646 0.20801 0.000001000.00000 48 D2 0.14747 0.12704 0.000001000.00000 49 D3 0.00559 0.31904 0.000001000.00000 50 D4 -0.01341 0.23807 0.000001000.00000 51 D5 0.00349 -0.09935 0.000001000.00000 52 D6 0.13399 -0.06373 0.000001000.00000 53 D7 -0.03811 -0.17435 0.000001000.00000 54 D8 0.02570 -0.02307 0.000001000.00000 55 D9 0.15620 0.01255 0.000001000.00000 56 D10 -0.01590 -0.09807 0.000001000.00000 57 D11 -0.04605 -0.10896 0.000001000.00000 58 D12 -0.01858 -0.10787 0.000001000.00000 59 D13 -0.00257 -0.11662 0.000001000.00000 60 D14 -0.04529 -0.06772 0.000001000.00000 61 D15 -0.01782 -0.06664 0.000001000.00000 62 D16 -0.00181 -0.07539 0.000001000.00000 63 D17 -0.02983 -0.07815 0.000001000.00000 64 D18 -0.00236 -0.07706 0.000001000.00000 65 D19 0.01364 -0.08581 0.000001000.00000 66 D20 -0.05928 0.22114 0.000001000.00000 67 D21 -0.04028 0.14017 0.000001000.00000 68 D22 -0.00559 0.31904 0.000001000.00000 69 D23 0.01341 0.23807 0.000001000.00000 70 D24 -0.16646 0.20801 0.000001000.00000 71 D25 -0.14747 0.12704 0.000001000.00000 72 D26 0.03811 -0.17435 0.000001000.00000 73 D27 -0.13399 -0.06373 0.000001000.00000 74 D28 0.01590 -0.09807 0.000001000.00000 75 D29 -0.15620 0.01255 0.000001000.00000 76 D30 0.05928 0.22114 0.000001000.00000 77 D31 0.04028 0.14017 0.000001000.00000 78 D32 0.04605 -0.10896 0.000001000.00000 79 D33 0.02983 -0.07815 0.000001000.00000 80 D34 0.04529 -0.06772 0.000001000.00000 81 D35 0.00257 -0.11662 0.000001000.00000 82 D36 -0.01364 -0.08581 0.000001000.00000 83 D37 0.00181 -0.07539 0.000001000.00000 84 D38 0.01858 -0.10787 0.000001000.00000 85 D39 0.00236 -0.07706 0.000001000.00000 86 D40 0.01782 -0.06664 0.000001000.00000 87 D41 -0.00349 -0.09935 0.000001000.00000 88 D42 -0.02570 -0.02307 0.000001000.00000 RFO step: Lambda0=1.791805520D-02 Lambda=-4.24279995D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.02712067 RMS(Int)= 0.00058009 Iteration 2 RMS(Cart)= 0.00061645 RMS(Int)= 0.00017697 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00017697 ClnCor: largest displacement from symmetrization is 2.14D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71602 0.00214 0.00000 0.01209 0.01209 2.72811 R2 2.06029 0.00020 0.00000 0.00362 0.00362 2.06392 R3 2.03842 0.00033 0.00000 0.00252 0.00252 2.04094 R4 2.66967 0.00323 0.00000 0.01693 0.01692 2.68659 R5 2.03603 0.00094 0.00000 -0.00003 -0.00003 2.03600 R6 3.43638 -0.00149 0.00000 -0.09512 -0.09511 3.34127 R7 2.03585 0.00015 0.00000 0.00169 0.00169 2.03755 R8 2.03356 0.00065 0.00000 0.00371 0.00371 2.03727 R9 2.71602 0.00214 0.00000 0.01209 0.01209 2.72811 R10 2.03842 0.00033 0.00000 0.00252 0.00252 2.04094 R11 2.06029 0.00020 0.00000 0.00362 0.00362 2.06392 R12 2.66967 0.00323 0.00000 0.01693 0.01692 2.68659 R13 2.03603 0.00094 0.00000 -0.00003 -0.00003 2.03600 R14 2.03356 0.00065 0.00000 0.00371 0.00371 2.03727 R15 2.03585 0.00015 0.00000 0.00169 0.00169 2.03755 R16 3.43638 -0.00149 0.00000 -0.09512 -0.09511 3.34127 A1 1.89515 0.00129 0.00000 -0.00227 -0.00244 1.89271 A2 2.18038 -0.00141 0.00000 -0.02161 -0.02188 2.15850 A3 1.88798 0.00085 0.00000 -0.01080 -0.01120 1.87679 A4 2.08342 -0.00199 0.00000 -0.01009 -0.01048 2.07294 A5 2.01086 0.00185 0.00000 0.00185 0.00190 2.01276 A6 2.00884 0.00105 0.00000 -0.00156 -0.00146 2.00739 A7 1.80612 0.00018 0.00000 0.01150 0.01130 1.81742 A8 2.06703 0.00055 0.00000 -0.02439 -0.02448 2.04254 A9 2.03885 -0.00027 0.00000 0.00119 0.00082 2.03967 A10 1.85201 -0.00216 0.00000 0.01530 0.01554 1.86755 A11 1.72587 0.00095 0.00000 0.01795 0.01790 1.74377 A12 1.92370 0.00048 0.00000 -0.00803 -0.00844 1.91526 A13 1.87361 0.00120 0.00000 0.00868 0.00849 1.88210 A14 1.66762 -0.00039 0.00000 0.02882 0.02908 1.69670 A15 1.94375 -0.00213 0.00000 0.00351 0.00362 1.94737 A16 2.18038 -0.00141 0.00000 -0.02161 -0.02188 2.15850 A17 1.89515 0.00129 0.00000 -0.00227 -0.00244 1.89271 A18 1.88798 0.00085 0.00000 -0.01080 -0.01120 1.87679 A19 2.08342 -0.00199 0.00000 -0.01009 -0.01048 2.07294 A20 2.01086 0.00185 0.00000 0.00185 0.00190 2.01276 A21 2.00884 0.00105 0.00000 -0.00156 -0.00146 2.00739 A22 2.03885 -0.00027 0.00000 0.00119 0.00082 2.03967 A23 2.06703 0.00055 0.00000 -0.02439 -0.02448 2.04254 A24 1.92370 0.00048 0.00000 -0.00803 -0.00844 1.91526 A25 1.87361 0.00120 0.00000 0.00868 0.00849 1.88210 A26 1.94375 -0.00213 0.00000 0.00351 0.00362 1.94737 A27 1.66762 -0.00039 0.00000 0.02882 0.02908 1.69670 A28 1.80612 0.00018 0.00000 0.01150 0.01130 1.81742 A29 1.72587 0.00095 0.00000 0.01795 0.01790 1.74377 A30 1.85201 -0.00216 0.00000 0.01530 0.01554 1.86755 D1 2.11300 0.00454 0.00000 -0.05058 -0.05077 2.06223 D2 -0.39010 0.00268 0.00000 -0.03488 -0.03501 -0.42511 D3 -1.90993 0.00599 0.00000 -0.09224 -0.09201 -2.00194 D4 1.87016 0.00412 0.00000 -0.07654 -0.07625 1.79391 D5 -0.94445 -0.00438 0.00000 0.03519 0.03522 -0.90924 D6 -2.98689 -0.00208 0.00000 0.02080 0.02101 -2.96587 D7 0.93017 -0.00325 0.00000 0.06406 0.06396 0.99413 D8 1.55934 -0.00223 0.00000 0.02070 0.02069 1.58003 D9 -0.48309 0.00007 0.00000 0.00630 0.00649 -0.47660 D10 -2.84922 -0.00111 0.00000 0.04957 0.04943 -2.79978 D11 1.04125 -0.00239 0.00000 0.01275 0.01257 1.05382 D12 -2.98574 -0.00369 0.00000 0.00588 0.00593 -2.97981 D13 -1.03109 -0.00349 0.00000 0.00815 0.00816 -1.02292 D14 -3.05377 -0.00274 0.00000 -0.00173 -0.00191 -3.05568 D15 -0.79758 -0.00405 0.00000 -0.00860 -0.00855 -0.80613 D16 1.15707 -0.00385 0.00000 -0.00633 -0.00631 1.15076 D17 -1.06131 -0.00250 0.00000 0.00112 0.00096 -1.06035 D18 1.19489 -0.00380 0.00000 -0.00575 -0.00568 1.18920 D19 -3.13365 -0.00361 0.00000 -0.00348 -0.00345 -3.13709 D20 0.00959 0.00567 0.00000 -0.05848 -0.05862 -0.04903 D21 -2.49351 0.00380 0.00000 -0.04278 -0.04286 -2.53637 D22 -1.90993 0.00599 0.00000 -0.09224 -0.09201 -2.00194 D23 1.87016 0.00412 0.00000 -0.07654 -0.07625 1.79391 D24 2.11300 0.00454 0.00000 -0.05058 -0.05077 2.06223 D25 -0.39010 0.00268 0.00000 -0.03488 -0.03501 -0.42511 D26 0.93017 -0.00325 0.00000 0.06406 0.06396 0.99413 D27 -2.98689 -0.00208 0.00000 0.02080 0.02101 -2.96587 D28 -2.84922 -0.00111 0.00000 0.04957 0.04943 -2.79978 D29 -0.48309 0.00007 0.00000 0.00630 0.00649 -0.47660 D30 0.00959 0.00567 0.00000 -0.05848 -0.05862 -0.04903 D31 -2.49351 0.00380 0.00000 -0.04278 -0.04286 -2.53637 D32 1.04125 -0.00239 0.00000 0.01275 0.01257 1.05382 D33 -1.06131 -0.00250 0.00000 0.00112 0.00096 -1.06035 D34 -3.05377 -0.00274 0.00000 -0.00173 -0.00191 -3.05568 D35 -1.03109 -0.00349 0.00000 0.00815 0.00816 -1.02292 D36 -3.13365 -0.00361 0.00000 -0.00348 -0.00345 -3.13709 D37 1.15707 -0.00385 0.00000 -0.00633 -0.00631 1.15076 D38 -2.98574 -0.00369 0.00000 0.00588 0.00593 -2.97981 D39 1.19489 -0.00380 0.00000 -0.00575 -0.00568 1.18920 D40 -0.79758 -0.00405 0.00000 -0.00860 -0.00855 -0.80613 D41 -0.94445 -0.00438 0.00000 0.03519 0.03522 -0.90924 D42 1.55934 -0.00223 0.00000 0.02070 0.02069 1.58003 Item Value Threshold Converged? Maximum Force 0.005987 0.000450 NO RMS Force 0.002677 0.000300 NO Maximum Displacement 0.080791 0.001800 NO RMS Displacement 0.027362 0.001200 NO Predicted change in Energy= 3.981164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263231 -0.986286 2.222647 2 6 0 0.100171 -0.853397 1.766998 3 6 0 0.382596 0.052441 0.708289 4 6 0 -0.756259 -0.403328 -0.565111 5 6 0 -2.092161 -0.240503 -0.042624 6 6 0 -2.252994 0.161169 1.311616 7 1 0 -1.584972 -2.016333 2.054319 8 1 0 0.671350 -1.766772 1.749655 9 1 0 -2.815007 -0.958060 -0.393912 10 1 0 -1.782350 1.085746 1.604704 11 1 0 -3.248995 0.113579 1.721838 12 1 0 -1.595625 -0.698713 3.209183 13 1 0 1.370262 0.010400 0.277808 14 1 0 0.093528 1.080407 0.856525 15 1 0 -0.339684 0.214313 -1.347046 16 1 0 -0.627224 -1.445523 -0.865161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443655 0.000000 3 C 2.465964 1.421680 0.000000 4 C 2.892827 2.524830 1.768123 0.000000 5 C 2.524830 2.908040 2.602711 1.443655 0.000000 6 C 1.768123 2.602711 2.705949 2.465964 1.421680 7 H 1.092177 2.067531 3.156414 3.185900 2.794277 8 H 2.139038 1.077404 2.115977 3.042233 3.630255 9 H 3.042233 3.630255 3.529961 2.139038 1.077404 10 H 2.223658 2.707491 2.560912 2.824589 2.137430 11 H 2.324601 3.486259 3.770872 3.422143 2.139384 12 H 1.080018 2.231491 3.275983 3.877768 3.321258 13 H 3.422143 2.139384 1.078223 2.324601 3.486259 14 H 2.824589 2.137430 1.078076 2.223658 2.707491 15 H 3.877768 3.321258 2.184558 1.080018 2.231491 16 H 3.185900 2.794277 2.395700 1.092177 2.067531 6 7 8 9 10 6 C 0.000000 7 H 2.395700 0.000000 8 H 3.529961 2.290435 0.000000 9 H 2.115977 2.937135 4.171760 0.000000 10 H 1.078076 3.140702 3.765437 3.039406 0.000000 11 H 1.078223 2.723241 4.348057 2.411048 1.763485 12 H 2.184558 1.752127 2.900026 3.812669 2.406972 13 H 3.770872 3.999631 2.411048 4.348057 3.585524 14 H 2.560912 3.720467 3.039406 3.765437 2.019584 15 H 3.275983 4.253917 3.812669 2.900026 3.399045 16 H 3.156414 3.125135 2.937135 2.290435 3.720467 11 12 13 14 15 11 H 0.000000 12 H 2.367625 0.000000 13 H 4.840806 4.229928 0.000000 14 H 3.585524 3.399045 1.763485 0.000000 15 H 4.229928 4.813547 2.367625 2.406972 0.000000 16 H 3.999631 4.253917 2.723241 3.140702 1.752127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002547 1.446411 -0.312428 2 6 0 -1.251987 0.739394 -0.160218 3 6 0 -1.251987 -0.512903 0.512779 4 6 0 0.002547 -1.446411 -0.312428 5 6 0 1.251987 -0.739394 -0.160218 6 6 0 1.251987 0.512903 0.512779 7 1 0 0.208986 1.548529 -1.379046 8 1 0 -1.924092 0.805459 -0.999687 9 1 0 1.924092 -0.805459 -0.999687 10 1 0 0.862063 0.525858 1.517787 11 1 0 2.159072 1.093964 0.466645 12 1 0 0.207758 2.397790 0.153502 13 1 0 -2.159072 -1.093964 0.466645 14 1 0 -0.862063 -0.525858 1.517787 15 1 0 -0.207758 -2.397790 0.153502 16 1 0 -0.208986 -1.548529 -1.379046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6316107 4.3760444 2.7449153 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 236.2954573123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.522702861 A.U. after 13 cycles Convg = 0.6990D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002224622 -0.001177921 0.001307214 2 6 -0.000155535 -0.011175178 -0.001357902 3 6 0.001278873 0.007957165 0.004892464 4 6 0.002033438 -0.000877942 -0.001771890 5 6 -0.001862170 -0.010521867 -0.003546172 6 6 0.000332600 0.009371525 -0.000975748 7 1 -0.003108080 -0.000256180 0.006095182 8 1 -0.001878470 -0.002097486 -0.005785636 9 1 0.001250184 -0.004658676 0.004258574 10 1 -0.000329255 -0.000235023 0.003397958 11 1 -0.000958760 -0.003104796 -0.002355913 12 1 0.003019667 0.009414439 -0.001414778 13 1 0.000304748 -0.003927999 0.000766326 14 1 0.000417426 0.001183150 -0.003183658 15 1 -0.001374222 0.008279558 0.005414063 16 1 0.003254179 0.001827231 -0.005740086 ------------------------------------------------------------------- Cartesian Forces: Max 0.011175178 RMS 0.004279484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005876622 RMS 0.002537709 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 31 32 33 Eigenvalues --- -0.00306 0.01086 0.01420 0.02315 0.03252 Eigenvalues --- 0.03846 0.04594 0.05211 0.05245 0.05659 Eigenvalues --- 0.06145 0.06281 0.06541 0.07090 0.07737 Eigenvalues --- 0.08073 0.08141 0.08380 0.08886 0.09520 Eigenvalues --- 0.09974 0.10921 0.13328 0.13391 0.15761 Eigenvalues --- 0.19400 0.21425 0.31230 0.36023 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38558 0.38841 0.41734 Eigenvalues --- 0.43125 0.498031000.000001000.000001000.00000 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: D22 D3 R6 R16 D23 1 0.31411 0.31411 0.24904 0.24904 0.24872 D4 D20 D30 D24 D1 1 0.24872 0.21161 0.21161 0.20431 0.20431 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09537 -0.04336 0.01724 -0.00306 2 R2 0.00428 -0.01365 0.00000 0.01086 3 R3 0.00355 -0.00853 0.00666 0.01420 4 R4 -0.05151 -0.05759 0.00000 0.02315 5 R5 0.00000 0.00022 0.00106 0.03252 6 R6 0.58242 0.24904 0.00000 0.03846 7 R7 -0.00428 -0.00534 0.00000 0.04594 8 R8 -0.00355 -0.01117 0.00000 0.05211 9 R9 -0.09537 -0.04336 -0.00063 0.05245 10 R10 -0.00355 -0.00853 0.00072 0.05659 11 R11 -0.00428 -0.01365 0.00165 0.06145 12 R12 0.05151 -0.05759 0.00000 0.06281 13 R13 0.00000 0.00022 -0.00247 0.06541 14 R14 0.00355 -0.01117 0.00000 0.07090 15 R15 0.00428 -0.00534 0.00266 0.07737 16 R16 -0.58242 0.24904 0.00000 0.08073 17 A1 -0.03771 0.01158 -0.00188 0.08141 18 A2 -0.06092 0.05337 0.00000 0.08380 19 A3 -0.03964 0.03164 0.00187 0.08886 20 A4 -0.01610 0.04332 0.00000 0.09520 21 A5 0.01945 -0.00678 0.00000 0.09974 22 A6 0.00784 0.00584 -0.00238 0.10921 23 A7 -0.10649 -0.00404 0.00000 0.13328 24 A8 0.08574 0.06216 0.00095 0.13391 25 A9 0.01348 -0.00025 0.00122 0.15761 26 A10 -0.08062 -0.04956 0.00000 0.19400 27 A11 0.01637 -0.06439 -0.00129 0.21425 28 A12 0.03293 0.02351 -0.00493 0.31230 29 A13 -0.07870 -0.00369 0.00130 0.36023 30 A14 -0.01529 -0.09793 -0.00017 0.36029 31 A15 -0.06938 -0.00984 0.00000 0.36030 32 A16 0.06092 0.05337 0.00000 0.36030 33 A17 0.03771 0.01158 0.00026 0.36059 34 A18 0.03964 0.03164 0.00000 0.36059 35 A19 0.01610 0.04332 0.00000 0.36059 36 A20 -0.01945 -0.00678 0.00060 0.36063 37 A21 -0.00784 0.00584 0.00000 0.36367 38 A22 -0.01348 -0.00025 0.00000 0.38558 39 A23 -0.08574 0.06216 -0.00026 0.38841 40 A24 -0.03293 0.02351 0.00000 0.41734 41 A25 0.07870 -0.00369 -0.00288 0.43125 42 A26 0.06938 -0.00984 0.01248 0.49803 43 A27 0.01529 -0.09793 0.000001000.00000 44 A28 0.10649 -0.00404 0.000001000.00000 45 A29 -0.01637 -0.06439 0.000001000.00000 46 A30 0.08062 -0.04956 0.000001000.00000 47 D1 0.16618 0.20431 0.000001000.00000 48 D2 0.14594 0.13892 0.000001000.00000 49 D3 0.00885 0.31411 0.000001000.00000 50 D4 -0.01138 0.24872 0.000001000.00000 51 D5 0.00112 -0.08707 0.000001000.00000 52 D6 0.13014 -0.05659 0.000001000.00000 53 D7 -0.03954 -0.16727 0.000001000.00000 54 D8 0.02551 -0.02648 0.000001000.00000 55 D9 0.15453 0.00400 0.000001000.00000 56 D10 -0.01515 -0.10668 0.000001000.00000 57 D11 -0.04721 -0.10897 0.000001000.00000 58 D12 -0.01935 -0.10059 0.000001000.00000 59 D13 -0.00307 -0.11506 0.000001000.00000 60 D14 -0.04682 -0.06427 0.000001000.00000 61 D15 -0.01896 -0.05588 0.000001000.00000 62 D16 -0.00268 -0.07035 0.000001000.00000 63 D17 -0.03053 -0.08153 0.000001000.00000 64 D18 -0.00266 -0.07314 0.000001000.00000 65 D19 0.01361 -0.08761 0.000001000.00000 66 D20 -0.05874 0.21161 0.000001000.00000 67 D21 -0.03850 0.14622 0.000001000.00000 68 D22 -0.00885 0.31411 0.000001000.00000 69 D23 0.01138 0.24872 0.000001000.00000 70 D24 -0.16618 0.20431 0.000001000.00000 71 D25 -0.14594 0.13892 0.000001000.00000 72 D26 0.03954 -0.16727 0.000001000.00000 73 D27 -0.13014 -0.05659 0.000001000.00000 74 D28 0.01515 -0.10668 0.000001000.00000 75 D29 -0.15453 0.00400 0.000001000.00000 76 D30 0.05874 0.21161 0.000001000.00000 77 D31 0.03850 0.14622 0.000001000.00000 78 D32 0.04721 -0.10897 0.000001000.00000 79 D33 0.03053 -0.08153 0.000001000.00000 80 D34 0.04682 -0.06427 0.000001000.00000 81 D35 0.00307 -0.11506 0.000001000.00000 82 D36 -0.01361 -0.08761 0.000001000.00000 83 D37 0.00268 -0.07035 0.000001000.00000 84 D38 0.01935 -0.10059 0.000001000.00000 85 D39 0.00266 -0.07314 0.000001000.00000 86 D40 0.01896 -0.05588 0.000001000.00000 87 D41 -0.00112 -0.08707 0.000001000.00000 88 D42 -0.02551 -0.02648 0.000001000.00000 RFO step: Lambda0=1.577934788D-02 Lambda=-3.35563196D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.02677902 RMS(Int)= 0.00061479 Iteration 2 RMS(Cart)= 0.00063236 RMS(Int)= 0.00016945 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00016945 ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72811 0.00220 0.00000 0.01334 0.01333 2.74144 R2 2.06392 0.00022 0.00000 0.00399 0.00399 2.06791 R3 2.04094 0.00029 0.00000 0.00272 0.00272 2.04366 R4 2.68659 0.00344 0.00000 0.01955 0.01953 2.70611 R5 2.03600 0.00088 0.00000 -0.00017 -0.00017 2.03583 R6 3.34127 -0.00109 0.00000 -0.09289 -0.09286 3.24841 R7 2.03755 0.00013 0.00000 0.00179 0.00179 2.03933 R8 2.03727 0.00058 0.00000 0.00408 0.00408 2.04135 R9 2.72811 0.00220 0.00000 0.01334 0.01333 2.74144 R10 2.04094 0.00029 0.00000 0.00272 0.00272 2.04366 R11 2.06392 0.00022 0.00000 0.00399 0.00399 2.06791 R12 2.68659 0.00344 0.00000 0.01955 0.01953 2.70611 R13 2.03600 0.00088 0.00000 -0.00017 -0.00017 2.03583 R14 2.03727 0.00058 0.00000 0.00408 0.00408 2.04135 R15 2.03755 0.00013 0.00000 0.00179 0.00179 2.03933 R16 3.34127 -0.00109 0.00000 -0.09289 -0.09286 3.24841 A1 1.89271 0.00115 0.00000 -0.00077 -0.00095 1.89176 A2 2.15850 -0.00139 0.00000 -0.02617 -0.02645 2.13205 A3 1.87679 0.00095 0.00000 -0.00965 -0.01002 1.86676 A4 2.07294 -0.00205 0.00000 -0.01276 -0.01306 2.05988 A5 2.01276 0.00185 0.00000 0.00519 0.00529 2.01805 A6 2.00739 0.00123 0.00000 0.00227 0.00237 2.00975 A7 1.81742 -0.00008 0.00000 0.00725 0.00711 1.82453 A8 2.04254 0.00080 0.00000 -0.02370 -0.02376 2.01879 A9 2.03967 -0.00037 0.00000 -0.00116 -0.00150 2.03817 A10 1.86755 -0.00213 0.00000 0.01534 0.01547 1.88302 A11 1.74377 0.00101 0.00000 0.02183 0.02179 1.76556 A12 1.91526 0.00048 0.00000 -0.00764 -0.00810 1.90715 A13 1.88210 0.00154 0.00000 0.00884 0.00875 1.89085 A14 1.69670 -0.00051 0.00000 0.03207 0.03233 1.72903 A15 1.94737 -0.00227 0.00000 0.00017 0.00027 1.94764 A16 2.15850 -0.00139 0.00000 -0.02617 -0.02645 2.13205 A17 1.89271 0.00115 0.00000 -0.00077 -0.00095 1.89176 A18 1.87679 0.00095 0.00000 -0.00965 -0.01002 1.86676 A19 2.07294 -0.00205 0.00000 -0.01276 -0.01306 2.05988 A20 2.01276 0.00185 0.00000 0.00519 0.00529 2.01805 A21 2.00739 0.00123 0.00000 0.00227 0.00237 2.00975 A22 2.03967 -0.00037 0.00000 -0.00116 -0.00150 2.03817 A23 2.04254 0.00080 0.00000 -0.02370 -0.02376 2.01879 A24 1.91526 0.00048 0.00000 -0.00764 -0.00810 1.90715 A25 1.88210 0.00154 0.00000 0.00884 0.00875 1.89085 A26 1.94737 -0.00227 0.00000 0.00017 0.00027 1.94764 A27 1.69670 -0.00051 0.00000 0.03207 0.03233 1.72903 A28 1.81742 -0.00008 0.00000 0.00725 0.00711 1.82453 A29 1.74377 0.00101 0.00000 0.02183 0.02179 1.76556 A30 1.86755 -0.00213 0.00000 0.01534 0.01547 1.88302 D1 2.06223 0.00447 0.00000 -0.04887 -0.04906 2.01317 D2 -0.42511 0.00242 0.00000 -0.04196 -0.04209 -0.46720 D3 -2.00194 0.00588 0.00000 -0.08848 -0.08824 -2.09018 D4 1.79391 0.00383 0.00000 -0.08157 -0.08128 1.71263 D5 -0.90924 -0.00440 0.00000 0.02858 0.02860 -0.88063 D6 -2.96587 -0.00212 0.00000 0.01736 0.01753 -2.94834 D7 0.99413 -0.00340 0.00000 0.05888 0.05876 1.05289 D8 1.58003 -0.00213 0.00000 0.02277 0.02276 1.60279 D9 -0.47660 0.00015 0.00000 0.01155 0.01169 -0.46491 D10 -2.79978 -0.00113 0.00000 0.05307 0.05292 -2.74686 D11 1.05382 -0.00205 0.00000 0.01459 0.01442 1.06824 D12 -2.97981 -0.00323 0.00000 0.00523 0.00531 -2.97450 D13 -1.02292 -0.00309 0.00000 0.00986 0.00987 -1.01305 D14 -3.05568 -0.00225 0.00000 -0.00118 -0.00140 -3.05708 D15 -0.80613 -0.00344 0.00000 -0.01054 -0.01050 -0.81664 D16 1.15076 -0.00330 0.00000 -0.00591 -0.00594 1.14482 D17 -1.06035 -0.00201 0.00000 0.00455 0.00440 -1.05594 D18 1.18920 -0.00320 0.00000 -0.00480 -0.00470 1.18450 D19 -3.13709 -0.00306 0.00000 -0.00018 -0.00014 -3.13723 D20 -0.04903 0.00564 0.00000 -0.05378 -0.05396 -0.10299 D21 -2.53637 0.00359 0.00000 -0.04687 -0.04699 -2.58336 D22 -2.00194 0.00588 0.00000 -0.08848 -0.08824 -2.09018 D23 1.79391 0.00383 0.00000 -0.08157 -0.08128 1.71263 D24 2.06223 0.00447 0.00000 -0.04887 -0.04906 2.01317 D25 -0.42511 0.00242 0.00000 -0.04196 -0.04209 -0.46720 D26 0.99413 -0.00340 0.00000 0.05888 0.05876 1.05289 D27 -2.96587 -0.00212 0.00000 0.01736 0.01753 -2.94834 D28 -2.79978 -0.00113 0.00000 0.05307 0.05292 -2.74686 D29 -0.47660 0.00015 0.00000 0.01155 0.01169 -0.46491 D30 -0.04903 0.00564 0.00000 -0.05378 -0.05396 -0.10299 D31 -2.53637 0.00359 0.00000 -0.04687 -0.04699 -2.58336 D32 1.05382 -0.00205 0.00000 0.01459 0.01442 1.06824 D33 -1.06035 -0.00201 0.00000 0.00455 0.00440 -1.05594 D34 -3.05568 -0.00225 0.00000 -0.00118 -0.00140 -3.05708 D35 -1.02292 -0.00309 0.00000 0.00986 0.00987 -1.01305 D36 -3.13709 -0.00306 0.00000 -0.00018 -0.00014 -3.13723 D37 1.15076 -0.00330 0.00000 -0.00591 -0.00594 1.14482 D38 -2.97981 -0.00323 0.00000 0.00523 0.00531 -2.97450 D39 1.18920 -0.00320 0.00000 -0.00480 -0.00470 1.18450 D40 -0.80613 -0.00344 0.00000 -0.01054 -0.01050 -0.81664 D41 -0.90924 -0.00440 0.00000 0.02858 0.02860 -0.88063 D42 1.58003 -0.00213 0.00000 0.02277 0.02276 1.60279 Item Value Threshold Converged? Maximum Force 0.005877 0.000450 NO RMS Force 0.002538 0.000300 NO Maximum Displacement 0.083253 0.001800 NO RMS Displacement 0.027036 0.001200 NO Predicted change in Energy= 3.763934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279589 -0.980056 2.203185 2 6 0 0.097191 -0.835736 1.769356 3 6 0 0.370104 0.055450 0.682174 4 6 0 -0.739846 -0.408974 -0.545517 5 6 0 -2.086036 -0.224350 -0.037339 6 6 0 -2.241214 0.150507 1.336001 7 1 0 -1.596218 -2.009618 2.010263 8 1 0 0.686362 -1.737593 1.781061 9 1 0 -2.823408 -0.916139 -0.409247 10 1 0 -1.790812 1.084279 1.639502 11 1 0 -3.246670 0.097212 1.724358 12 1 0 -1.594882 -0.736218 3.208513 13 1 0 1.365202 -0.002638 0.268642 14 1 0 0.102974 1.092464 0.824120 15 1 0 -0.347024 0.180881 -1.362410 16 1 0 -0.616731 -1.460332 -0.822935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450710 0.000000 3 C 2.471282 1.432012 0.000000 4 C 2.858815 2.498279 1.718984 0.000000 5 C 2.498279 2.899038 2.574609 1.450710 0.000000 6 C 1.718984 2.574609 2.693605 2.471282 1.432012 7 H 1.094290 2.074529 3.145592 3.134877 2.760394 8 H 2.148725 1.077314 2.126634 3.035171 3.644540 9 H 3.035171 3.644540 3.511937 2.148725 1.077314 10 H 2.200129 2.695900 2.577697 2.847568 2.147432 11 H 2.293292 3.471862 3.764166 3.419463 2.134022 12 H 1.081457 2.223553 3.297013 3.864055 3.322468 13 H 3.419463 2.134022 1.079168 2.293292 3.471862 14 H 2.847568 2.147432 1.080234 2.200129 2.695900 15 H 3.864055 3.322468 2.170330 1.081457 2.223553 16 H 3.134877 2.760394 2.353039 1.094290 2.074529 6 7 8 9 10 6 C 0.000000 7 H 2.353039 0.000000 8 H 3.511937 2.310131 0.000000 9 H 2.126634 2.925016 4.217905 0.000000 10 H 1.080234 3.122104 3.757578 3.043895 0.000000 11 H 1.079168 2.691555 4.340331 2.399646 1.760973 12 H 2.170330 1.748529 2.871315 3.824897 2.411306 13 H 3.764166 3.978847 2.399646 4.340331 3.608473 14 H 2.577697 3.730564 3.043895 3.757578 2.061878 15 H 3.297013 4.211139 3.824897 2.871315 3.451395 16 H 3.145592 3.047642 2.925016 2.310131 3.730564 11 12 13 14 15 11 H 0.000000 12 H 2.371862 0.000000 13 H 4.837194 4.235927 0.000000 14 H 3.608473 3.451395 1.760973 0.000000 15 H 4.235927 4.826132 2.371862 2.411306 0.000000 16 H 3.978847 4.211139 2.691555 3.122104 1.748529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030547 1.429081 -0.315120 2 6 0 -1.240284 0.750200 -0.145807 3 6 0 -1.240284 -0.524949 0.505848 4 6 0 -0.030547 -1.429081 -0.315120 5 6 0 1.240284 -0.750200 -0.145807 6 6 0 1.240284 0.524949 0.505848 7 1 0 0.241623 1.504543 -1.386205 8 1 0 -1.932187 0.845182 -0.966084 9 1 0 1.932187 -0.845182 -0.966084 10 1 0 0.870001 0.553113 1.520245 11 1 0 2.164472 1.079201 0.448517 12 1 0 0.224755 2.402576 0.113996 13 1 0 -2.164472 -1.079201 0.448517 14 1 0 -0.870001 -0.553113 1.520245 15 1 0 -0.224755 -2.402576 0.113996 16 1 0 -0.241623 -1.504543 -1.386205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6363549 4.4700175 2.7720579 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 237.1306261150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.518988270 A.U. after 11 cycles Convg = 0.4698D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001643022 -0.000899556 0.001439956 2 6 0.000048997 -0.010858595 -0.001030303 3 6 0.002302402 0.007513797 0.004833826 4 6 0.001515451 -0.000472262 -0.001750021 5 6 -0.001994808 -0.010065334 -0.003699027 6 6 -0.000754363 0.009132762 -0.001071288 7 1 -0.002633583 -0.000394687 0.005097941 8 1 -0.001606591 -0.001926158 -0.005049321 9 1 0.001042020 -0.004144858 0.003677120 10 1 0.000129452 -0.000518736 0.002718047 11 1 -0.000634547 -0.002438286 -0.001763943 12 1 0.002452063 0.008504468 -0.001091318 13 1 0.000126286 -0.003027212 0.000528604 14 1 -0.000110559 0.000721898 -0.002672127 15 1 -0.000962756 0.007510534 0.004711108 16 1 0.002723559 0.001362223 -0.004879254 ------------------------------------------------------------------- Cartesian Forces: Max 0.010858595 RMS 0.003932817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005573173 RMS 0.002307278 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 32 33 34 Eigenvalues --- -0.00387 0.01071 0.01419 0.02327 0.03319 Eigenvalues --- 0.03805 0.04591 0.05176 0.05181 0.05665 Eigenvalues --- 0.06088 0.06239 0.06468 0.07062 0.07724 Eigenvalues --- 0.08180 0.08227 0.08591 0.09034 0.09609 Eigenvalues --- 0.10022 0.11034 0.13256 0.13322 0.15783 Eigenvalues --- 0.19448 0.21495 0.31080 0.36023 0.36029 Eigenvalues --- 0.36030 0.36030 0.36058 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38592 0.38824 0.41589 Eigenvalues --- 0.43182 0.496121000.000001000.000001000.00000 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: D22 D3 D23 D4 R16 1 0.30662 0.30662 0.26269 0.26269 0.24305 R6 D24 D1 D20 D30 1 0.24305 0.20039 0.20039 0.19874 0.19874 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 0.8006 Tangent TS vect // Eig F Eigenval 1 R1 0.09709 0.00185 0.00000 0.05181 2 R2 0.00429 0.00000 0.00000 0.01071 3 R3 0.00356 0.00000 0.00553 0.01419 4 R4 -0.05171 -0.01102 0.00000 0.02327 5 R5 0.00000 0.00000 -0.00051 0.03319 6 R6 0.58232 0.54867 0.00000 0.03805 7 R7 -0.00429 0.00000 0.00000 0.04591 8 R8 -0.00356 0.00000 -0.00020 0.05176 9 R9 -0.09709 -0.00185 0.01572 -0.00387 10 R10 -0.00356 0.00000 0.00062 0.05665 11 R11 -0.00429 0.00000 0.00112 0.06088 12 R12 0.05171 0.01102 0.00000 0.06239 13 R13 0.00000 0.00000 -0.00189 0.06468 14 R14 0.00356 0.00000 0.00000 0.07062 15 R15 0.00429 0.00000 0.00189 0.07724 16 R16 -0.58232 -0.54867 0.00000 0.08180 17 A1 -0.03765 -0.00856 -0.00144 0.08227 18 A2 -0.06313 0.02442 0.00000 0.08591 19 A3 -0.04315 -0.11168 0.00189 0.09034 20 A4 -0.01248 0.00095 0.00000 0.09609 21 A5 0.01940 0.01750 0.00000 0.10022 22 A6 0.00595 0.02652 -0.00283 0.11034 23 A7 -0.10716 -0.11336 0.00000 0.13256 24 A8 0.08861 0.04865 0.00076 0.13322 25 A9 0.01559 -0.04089 0.00032 0.15783 26 A10 -0.08313 0.04976 0.00000 0.19448 27 A11 0.01765 -0.07338 -0.00218 0.21495 28 A12 0.03542 0.10393 -0.00465 0.31080 29 A13 -0.07573 -0.08684 0.00098 0.36023 30 A14 -0.01732 -0.00203 -0.00011 0.36029 31 A15 -0.07041 -0.01083 0.00000 0.36030 32 A16 0.06313 -0.02442 0.00000 0.36030 33 A17 0.03765 0.00856 0.00036 0.36058 34 A18 0.04315 0.11168 0.00000 0.36059 35 A19 0.01248 -0.00095 0.00000 0.36059 36 A20 -0.01940 -0.01750 0.00055 0.36063 37 A21 -0.00595 -0.02652 0.00000 0.36367 38 A22 -0.01559 0.04089 0.00000 0.38592 39 A23 -0.08861 -0.04865 -0.00054 0.38824 40 A24 -0.03542 -0.10393 0.00000 0.41589 41 A25 0.07573 0.08684 -0.00282 0.43182 42 A26 0.07041 0.01083 0.01145 0.49612 43 A27 0.01732 0.00203 0.000001000.00000 44 A28 0.10716 0.11336 0.000001000.00000 45 A29 -0.01765 0.07338 0.000001000.00000 46 A30 0.08313 -0.04976 0.000001000.00000 47 D1 0.16585 0.12538 0.000001000.00000 48 D2 0.14436 0.04893 0.000001000.00000 49 D3 0.01235 -0.02468 0.000001000.00000 50 D4 -0.00914 -0.10114 0.000001000.00000 51 D5 -0.00095 -0.01527 0.000001000.00000 52 D6 0.12663 -0.02613 0.000001000.00000 53 D7 -0.04060 -0.19590 0.000001000.00000 54 D8 0.02544 0.05756 0.000001000.00000 55 D9 0.15302 0.04671 0.000001000.00000 56 D10 -0.01421 -0.12306 0.000001000.00000 57 D11 -0.04810 -0.04954 0.000001000.00000 58 D12 -0.02018 -0.11924 0.000001000.00000 59 D13 -0.00375 0.00194 0.000001000.00000 60 D14 -0.04775 -0.02968 0.000001000.00000 61 D15 -0.01983 -0.09939 0.000001000.00000 62 D16 -0.00339 0.02179 0.000001000.00000 63 D17 -0.03084 0.07140 0.000001000.00000 64 D18 -0.00292 0.00169 0.000001000.00000 65 D19 0.01352 0.12288 0.000001000.00000 66 D20 -0.05835 -0.06612 0.000001000.00000 67 D21 -0.03686 0.01034 0.000001000.00000 68 D22 -0.01235 0.02468 0.000001000.00000 69 D23 0.00914 0.10114 0.000001000.00000 70 D24 -0.16585 -0.12538 0.000001000.00000 71 D25 -0.14436 -0.04893 0.000001000.00000 72 D26 0.04060 0.19590 0.000001000.00000 73 D27 -0.12663 0.02613 0.000001000.00000 74 D28 0.01421 0.12306 0.000001000.00000 75 D29 -0.15302 -0.04671 0.000001000.00000 76 D30 0.05835 0.06612 0.000001000.00000 77 D31 0.03686 -0.01034 0.000001000.00000 78 D32 0.04810 0.04954 0.000001000.00000 79 D33 0.03084 -0.07140 0.000001000.00000 80 D34 0.04775 0.02968 0.000001000.00000 81 D35 0.00375 -0.00194 0.000001000.00000 82 D36 -0.01352 -0.12288 0.000001000.00000 83 D37 0.00339 -0.02179 0.000001000.00000 84 D38 0.02018 0.11924 0.000001000.00000 85 D39 0.00292 -0.00169 0.000001000.00000 86 D40 0.01983 0.09939 0.000001000.00000 87 D41 0.00095 0.01527 0.000001000.00000 88 D42 -0.02544 -0.05756 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.35D-15 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74144 0.00198 0.00000 0.00000 0.00000 2.74144 R2 2.06791 0.00023 0.00000 0.00000 0.00000 2.06791 R3 2.04366 0.00019 0.00000 0.00000 0.00000 2.04366 R4 2.70611 0.00327 0.00000 0.00000 0.00000 2.70611 R5 2.03583 0.00068 0.00000 0.00000 0.00000 2.03583 R6 3.24841 -0.00032 0.00000 0.00000 0.00000 3.24841 R7 2.03933 0.00008 0.00000 0.00000 0.00000 2.03933 R8 2.04135 0.00037 0.00000 0.00000 0.00000 2.04135 R9 2.74144 0.00198 0.00000 0.00000 0.00000 2.74144 R10 2.04366 0.00019 0.00000 0.00000 0.00000 2.04366 R11 2.06791 0.00023 0.00000 0.00000 0.00000 2.06791 R12 2.70611 0.00327 0.00000 0.00000 0.00000 2.70611 R13 2.03583 0.00068 0.00000 0.00000 0.00000 2.03583 R14 2.04135 0.00037 0.00000 0.00000 0.00000 2.04135 R15 2.03933 0.00008 0.00000 0.00000 0.00000 2.03933 R16 3.24841 -0.00032 0.00000 0.00000 0.00000 3.24841 A1 1.89176 0.00088 0.00000 0.00000 0.00000 1.89176 A2 2.13205 -0.00124 0.00000 0.00000 0.00000 2.13205 A3 1.86676 0.00104 0.00000 0.00000 0.00000 1.86676 A4 2.05988 -0.00189 0.00000 0.00000 0.00000 2.05988 A5 2.01805 0.00166 0.00000 0.00000 0.00000 2.01805 A6 2.00975 0.00131 0.00000 0.00000 0.00000 2.00975 A7 1.82453 -0.00031 0.00000 0.00000 0.00000 1.82453 A8 2.01879 0.00103 0.00000 0.00000 0.00000 2.01879 A9 2.03817 -0.00040 0.00000 0.00000 0.00000 2.03817 A10 1.88302 -0.00192 0.00000 0.00000 0.00000 1.88302 A11 1.76556 0.00083 0.00000 0.00000 0.00000 1.76556 A12 1.90715 0.00046 0.00000 0.00000 0.00000 1.90715 A13 1.89085 0.00186 0.00000 0.00000 0.00000 1.89085 A14 1.72903 -0.00070 0.00000 0.00000 0.00000 1.72903 A15 1.94764 -0.00228 0.00000 0.00000 0.00000 1.94764 A16 2.13205 -0.00124 0.00000 0.00000 0.00000 2.13205 A17 1.89176 0.00088 0.00000 0.00000 0.00000 1.89176 A18 1.86676 0.00104 0.00000 0.00000 0.00000 1.86676 A19 2.05988 -0.00189 0.00000 0.00000 0.00000 2.05988 A20 2.01805 0.00166 0.00000 0.00000 0.00000 2.01805 A21 2.00975 0.00131 0.00000 0.00000 0.00000 2.00975 A22 2.03817 -0.00040 0.00000 0.00000 0.00000 2.03817 A23 2.01879 0.00103 0.00000 0.00000 0.00000 2.01879 A24 1.90715 0.00046 0.00000 0.00000 0.00000 1.90715 A25 1.89085 0.00186 0.00000 0.00000 0.00000 1.89085 A26 1.94764 -0.00228 0.00000 0.00000 0.00000 1.94764 A27 1.72903 -0.00070 0.00000 0.00000 0.00000 1.72903 A28 1.82453 -0.00031 0.00000 0.00000 0.00000 1.82453 A29 1.76556 0.00083 0.00000 0.00000 0.00000 1.76556 A30 1.88302 -0.00192 0.00000 0.00000 0.00000 1.88302 D1 2.01317 0.00424 0.00000 0.00000 0.00000 2.01317 D2 -0.46720 0.00212 0.00000 0.00000 0.00000 -0.46720 D3 -2.09018 0.00557 0.00000 0.00000 0.00000 -2.09018 D4 1.71263 0.00345 0.00000 0.00000 0.00000 1.71263 D5 -0.88063 -0.00400 0.00000 0.00000 0.00000 -0.88063 D6 -2.94834 -0.00198 0.00000 0.00000 0.00000 -2.94834 D7 1.05289 -0.00338 0.00000 0.00000 0.00000 1.05289 D8 1.60279 -0.00175 0.00000 0.00000 0.00000 1.60279 D9 -0.46491 0.00026 0.00000 0.00000 0.00000 -0.46491 D10 -2.74686 -0.00113 0.00000 0.00000 0.00000 -2.74686 D11 1.06824 -0.00181 0.00000 0.00000 0.00000 1.06824 D12 -2.97450 -0.00277 0.00000 0.00000 0.00000 -2.97450 D13 -1.01305 -0.00271 0.00000 0.00000 0.00000 -1.01305 D14 -3.05708 -0.00178 0.00000 0.00000 0.00000 -3.05708 D15 -0.81664 -0.00274 0.00000 0.00000 0.00000 -0.81664 D16 1.14482 -0.00268 0.00000 0.00000 0.00000 1.14482 D17 -1.05594 -0.00161 0.00000 0.00000 0.00000 -1.05594 D18 1.18450 -0.00256 0.00000 0.00000 0.00000 1.18450 D19 -3.13723 -0.00250 0.00000 0.00000 0.00000 -3.13723 D20 -0.10299 0.00538 0.00000 0.00000 0.00000 -0.10299 D21 -2.58336 0.00326 0.00000 0.00000 0.00000 -2.58336 D22 -2.09018 0.00557 0.00000 0.00000 0.00000 -2.09018 D23 1.71263 0.00345 0.00000 0.00000 0.00000 1.71263 D24 2.01317 0.00424 0.00000 0.00000 0.00000 2.01317 D25 -0.46720 0.00212 0.00000 0.00000 0.00000 -0.46720 D26 1.05289 -0.00338 0.00000 0.00000 0.00000 1.05289 D27 -2.94834 -0.00198 0.00000 0.00000 0.00000 -2.94834 D28 -2.74686 -0.00113 0.00000 0.00000 0.00000 -2.74686 D29 -0.46491 0.00026 0.00000 0.00000 0.00000 -0.46491 D30 -0.10299 0.00538 0.00000 0.00000 0.00000 -0.10299 D31 -2.58336 0.00326 0.00000 0.00000 0.00000 -2.58336 D32 1.06824 -0.00181 0.00000 0.00000 0.00000 1.06824 D33 -1.05594 -0.00161 0.00000 0.00000 0.00000 -1.05594 D34 -3.05708 -0.00178 0.00000 0.00000 0.00000 -3.05708 D35 -1.01305 -0.00271 0.00000 0.00000 0.00000 -1.01305 D36 -3.13723 -0.00250 0.00000 0.00000 0.00000 -3.13723 D37 1.14482 -0.00268 0.00000 0.00000 0.00000 1.14482 D38 -2.97450 -0.00277 0.00000 0.00000 0.00000 -2.97450 D39 1.18450 -0.00256 0.00000 0.00000 0.00000 1.18450 D40 -0.81664 -0.00274 0.00000 0.00000 0.00000 -0.81664 D41 -0.88063 -0.00400 0.00000 0.00000 0.00000 -0.88063 D42 1.60279 -0.00175 0.00000 0.00000 0.00000 1.60279 Item Value Threshold Converged? Maximum Force 0.005573 0.000450 NO RMS Force 0.002307 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 1.956971D-16 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4507 1.3161 1.5089 -DE/DX = 0.002 ! ! R2 R(1,7) 1.0943 1.0734 1.0856 -DE/DX = 0.0002 ! ! R3 R(1,12) 1.0815 1.0747 1.0848 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.432 1.5089 1.3162 -DE/DX = 0.0033 ! ! R5 R(2,8) 1.0773 1.0769 1.0769 -DE/DX = 0.0007 ! ! R6 R(3,4) 1.719 1.5529 3.2262 -DE/DX = -0.0003 ! ! R7 R(3,13) 1.0792 1.0855 1.0734 -DE/DX = 0.0001 ! ! R8 R(3,14) 1.0802 1.0848 1.0747 -DE/DX = 0.0004 ! ! R9 R(4,5) 1.4507 1.5089 1.3161 -DE/DX = 0.002 ! ! R10 R(4,15) 1.0815 1.0848 1.0747 -DE/DX = 0.0002 ! ! R11 R(4,16) 1.0943 1.0856 1.0734 -DE/DX = 0.0002 ! ! R12 R(5,6) 1.432 1.3162 1.5089 -DE/DX = 0.0033 ! ! R13 R(5,9) 1.0773 1.0769 1.0769 -DE/DX = 0.0007 ! ! R14 R(6,10) 1.0802 1.0747 1.0848 -DE/DX = 0.0004 ! ! R15 R(6,11) 1.0792 1.0734 1.0855 -DE/DX = 0.0001 ! ! R16 R(1,6) 1.719 3.2262 1.5529 -DE/DX = -0.0003 ! ! A1 A(2,1,7) 108.3896 121.8675 112.7411 -DE/DX = 0.0009 ! ! A2 A(2,1,12) 122.1577 121.8235 112.8496 -DE/DX = -0.0012 ! ! A3 A(7,1,12) 106.9577 116.3088 107.7166 -DE/DX = 0.001 ! ! A4 A(1,2,3) 118.0222 124.8129 124.8085 -DE/DX = -0.0019 ! ! A5 A(1,2,8) 115.6257 119.6784 115.5069 -DE/DX = 0.0017 ! ! A6 A(3,2,8) 115.1505 115.5007 119.6766 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 104.538 100.0 64.1152 -DE/DX = -0.0003 ! ! A8 A(2,3,13) 115.6681 112.7401 121.8674 -DE/DX = 0.001 ! ! A9 A(2,3,14) 116.7785 112.8513 121.824 -DE/DX = -0.0004 ! ! A10 A(4,3,13) 107.8894 111.1939 98.0697 -DE/DX = -0.0019 ! ! A11 A(4,3,14) 101.1592 112.3132 108.8369 -DE/DX = 0.0008 ! ! A12 A(13,3,14) 109.2719 107.7168 116.3083 -DE/DX = 0.0005 ! ! A13 A(3,4,5) 108.3377 100.0 64.114 -DE/DX = 0.0019 ! ! A14 A(3,4,15) 99.0663 112.3124 108.8387 -DE/DX = -0.0007 ! ! A15 A(3,4,16) 111.5915 111.1958 98.0694 -DE/DX = -0.0023 ! ! A16 A(5,4,15) 122.1577 112.8496 121.8235 -DE/DX = -0.0012 ! ! A17 A(5,4,16) 108.3896 112.7411 121.8675 -DE/DX = 0.0009 ! ! A18 A(15,4,16) 106.9577 107.7166 116.3088 -DE/DX = 0.001 ! ! A19 A(4,5,6) 118.0222 124.8085 124.8129 -DE/DX = -0.0019 ! ! A20 A(4,5,9) 115.6257 115.5069 119.6784 -DE/DX = 0.0017 ! ! A21 A(6,5,9) 115.1505 119.6766 115.5007 -DE/DX = 0.0013 ! ! A22 A(5,6,10) 116.7785 121.824 112.8513 -DE/DX = -0.0004 ! ! A23 A(5,6,11) 115.6681 121.8674 112.7401 -DE/DX = 0.001 ! ! A24 A(10,6,11) 109.2719 116.3083 107.7168 -DE/DX = 0.0005 ! ! A25 A(2,1,6) 108.3377 64.114 100.0 -DE/DX = 0.0019 ! ! A26 A(6,1,7) 111.5915 98.0694 111.1958 -DE/DX = -0.0023 ! ! A27 A(6,1,12) 99.0663 108.8387 112.3124 -DE/DX = -0.0007 ! ! A28 A(1,6,5) 104.538 64.1152 100.0 -DE/DX = -0.0003 ! ! A29 A(1,6,10) 101.1592 108.8369 112.3132 -DE/DX = 0.0008 ! ! A30 A(1,6,11) 107.8894 98.0697 111.1939 -DE/DX = -0.0019 ! ! D1 D(7,1,2,3) 115.3462 179.0982 -127.1717 -DE/DX = 0.0042 ! ! D2 D(7,1,2,8) -26.7687 0.1775 53.8671 -DE/DX = 0.0021 ! ! D3 D(12,1,2,3) -119.7587 -1.0926 -4.8496 -DE/DX = 0.0056 ! ! D4 D(12,1,2,8) 98.1263 179.9867 176.1893 -DE/DX = 0.0035 ! ! D5 D(1,2,3,4) -50.4566 -114.6678 -95.8727 -DE/DX = -0.004 ! ! D6 D(1,2,3,13) -168.9274 127.1713 -179.0999 -DE/DX = -0.002 ! ! D7 D(1,2,3,14) 60.3264 4.8483 1.0904 -DE/DX = -0.0034 ! ! D8 D(8,2,3,4) 91.8333 64.2933 83.0481 -DE/DX = -0.0018 ! ! D9 D(8,2,3,13) -26.6375 -53.8676 -0.1791 -DE/DX = 0.0003 ! ! D10 D(8,2,3,14) -157.3837 -176.1906 -179.9888 -DE/DX = -0.0011 ! ! D11 D(2,3,4,5) 61.2056 0.0 0.0032 -DE/DX = -0.0018 ! ! D12 D(2,3,4,15) -170.4265 119.9059 116.9858 -DE/DX = -0.0028 ! ! D13 D(2,3,4,16) -58.0435 -119.3006 -121.5914 -DE/DX = -0.0027 ! ! D14 D(13,3,4,5) -175.1576 119.2986 121.5975 -DE/DX = -0.0018 ! ! D15 D(13,3,4,15) -46.7897 -120.7955 -121.4199 -DE/DX = -0.0027 ! ! D16 D(13,3,4,16) 65.5932 -0.002 0.0029 -DE/DX = -0.0027 ! ! D17 D(14,3,4,5) -60.5011 -119.9083 -116.9808 -DE/DX = -0.0016 ! ! D18 D(14,3,4,15) 67.8668 -0.0024 0.0018 -DE/DX = -0.0026 ! ! D19 D(14,3,4,16) -179.7502 120.7911 121.4246 -DE/DX = -0.0025 ! ! D20 D(3,4,5,6) -5.9007 114.6648 95.8722 -DE/DX = 0.0054 ! ! D21 D(3,4,5,9) -148.0156 -64.2963 -83.0485 -DE/DX = 0.0033 ! ! D22 D(15,4,5,6) -119.7587 -4.8496 -1.0926 -DE/DX = 0.0056 ! ! D23 D(15,4,5,9) 98.1263 176.1893 179.9867 -DE/DX = 0.0035 ! ! D24 D(16,4,5,6) 115.3462 -127.1717 179.0982 -DE/DX = 0.0042 ! ! D25 D(16,4,5,9) -26.7687 53.8671 0.1775 -DE/DX = 0.0021 ! ! D26 D(4,5,6,10) 60.3264 1.0904 4.8483 -DE/DX = -0.0034 ! ! D27 D(4,5,6,11) -168.9274 -179.0999 127.1713 -DE/DX = -0.002 ! ! D28 D(9,5,6,10) -157.3837 -179.9888 -176.1906 -DE/DX = -0.0011 ! ! D29 D(9,5,6,11) -26.6375 -0.1791 -53.8676 -DE/DX = 0.0003 ! ! D30 D(6,1,2,3) -5.9007 95.8722 114.6648 -DE/DX = 0.0054 ! ! D31 D(6,1,2,8) -148.0156 -83.0485 -64.2963 -DE/DX = 0.0033 ! ! D32 D(2,1,6,5) 61.2056 0.0032 0.0 -DE/DX = -0.0018 ! ! D33 D(2,1,6,10) -60.5011 -116.9808 -119.9083 -DE/DX = -0.0016 ! ! D34 D(2,1,6,11) -175.1576 121.5975 119.2986 -DE/DX = -0.0018 ! ! D35 D(7,1,6,5) -58.0435 -121.5914 -119.3006 -DE/DX = -0.0027 ! ! D36 D(7,1,6,10) -179.7502 121.4246 120.7911 -DE/DX = -0.0025 ! ! D37 D(7,1,6,11) 65.5932 0.0029 -0.002 -DE/DX = -0.0027 ! ! D38 D(12,1,6,5) -170.4265 116.9858 119.9059 -DE/DX = -0.0028 ! ! D39 D(12,1,6,10) 67.8668 0.0018 -0.0024 -DE/DX = -0.0026 ! ! D40 D(12,1,6,11) -46.7897 -121.4199 -120.7955 -DE/DX = -0.0027 ! ! D41 D(4,5,6,1) -50.4566 -95.8727 -114.6678 -DE/DX = -0.004 ! ! D42 D(9,5,6,1) 91.8333 83.0481 64.2933 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279589 -0.980056 2.203185 2 6 0 0.097191 -0.835736 1.769356 3 6 0 0.370104 0.055450 0.682174 4 6 0 -0.739846 -0.408974 -0.545517 5 6 0 -2.086036 -0.224350 -0.037339 6 6 0 -2.241214 0.150507 1.336001 7 1 0 -1.596218 -2.009618 2.010263 8 1 0 0.686362 -1.737593 1.781061 9 1 0 -2.823408 -0.916139 -0.409247 10 1 0 -1.790812 1.084279 1.639502 11 1 0 -3.246670 0.097212 1.724358 12 1 0 -1.594882 -0.736218 3.208513 13 1 0 1.365202 -0.002638 0.268642 14 1 0 0.102974 1.092464 0.824120 15 1 0 -0.347024 0.180881 -1.362410 16 1 0 -0.616731 -1.460332 -0.822935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450710 0.000000 3 C 2.471282 1.432012 0.000000 4 C 2.858815 2.498279 1.718984 0.000000 5 C 2.498279 2.899038 2.574609 1.450710 0.000000 6 C 1.718984 2.574609 2.693605 2.471282 1.432012 7 H 1.094290 2.074529 3.145592 3.134877 2.760394 8 H 2.148725 1.077314 2.126634 3.035171 3.644540 9 H 3.035171 3.644540 3.511937 2.148725 1.077314 10 H 2.200129 2.695900 2.577697 2.847568 2.147432 11 H 2.293292 3.471862 3.764166 3.419463 2.134022 12 H 1.081457 2.223553 3.297013 3.864055 3.322468 13 H 3.419463 2.134022 1.079168 2.293292 3.471862 14 H 2.847568 2.147432 1.080234 2.200129 2.695900 15 H 3.864055 3.322468 2.170330 1.081457 2.223553 16 H 3.134877 2.760394 2.353039 1.094290 2.074529 6 7 8 9 10 6 C 0.000000 7 H 2.353039 0.000000 8 H 3.511937 2.310131 0.000000 9 H 2.126634 2.925016 4.217905 0.000000 10 H 1.080234 3.122104 3.757578 3.043895 0.000000 11 H 1.079168 2.691555 4.340331 2.399646 1.760973 12 H 2.170330 1.748529 2.871315 3.824897 2.411306 13 H 3.764166 3.978847 2.399646 4.340331 3.608473 14 H 2.577697 3.730564 3.043895 3.757578 2.061878 15 H 3.297013 4.211139 3.824897 2.871315 3.451395 16 H 3.145592 3.047642 2.925016 2.310131 3.730564 11 12 13 14 15 11 H 0.000000 12 H 2.371862 0.000000 13 H 4.837194 4.235927 0.000000 14 H 3.608473 3.451395 1.760973 0.000000 15 H 4.235927 4.826132 2.371862 2.411306 0.000000 16 H 3.978847 4.211139 2.691555 3.122104 1.748529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030547 1.429081 -0.315120 2 6 0 -1.240284 0.750200 -0.145807 3 6 0 -1.240284 -0.524949 0.505848 4 6 0 -0.030547 -1.429081 -0.315120 5 6 0 1.240284 -0.750200 -0.145807 6 6 0 1.240284 0.524949 0.505848 7 1 0 0.241623 1.504543 -1.386205 8 1 0 -1.932187 0.845182 -0.966084 9 1 0 1.932187 -0.845182 -0.966084 10 1 0 0.870001 0.553113 1.520245 11 1 0 2.164472 1.079201 0.448517 12 1 0 0.224755 2.402576 0.113996 13 1 0 -2.164472 -1.079201 0.448517 14 1 0 -0.870001 -0.553113 1.520245 15 1 0 -0.224755 -2.402576 0.113996 16 1 0 -0.241623 -1.504543 -1.386205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6363549 4.4700175 2.7720579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17740 -11.17703 -11.17692 -11.17665 -11.15922 Alpha occ. eigenvalues -- -11.15912 -1.12161 -1.00741 -0.98930 -0.87205 Alpha occ. eigenvalues -- -0.78977 -0.71865 -0.67568 -0.60819 -0.60071 Alpha occ. eigenvalues -- -0.57216 -0.53759 -0.53202 -0.49197 -0.48405 Alpha occ. eigenvalues -- -0.44456 -0.44022 -0.20012 Alpha virt. eigenvalues -- 0.05238 0.25895 0.28589 0.30744 0.31486 Alpha virt. eigenvalues -- 0.32563 0.33240 0.34606 0.35141 0.36786 Alpha virt. eigenvalues -- 0.39372 0.41688 0.42675 0.49801 0.53867 Alpha virt. eigenvalues -- 0.56465 0.56872 0.88241 0.95443 0.97151 Alpha virt. eigenvalues -- 0.99527 1.00408 1.00972 1.01234 1.05235 Alpha virt. eigenvalues -- 1.05891 1.08003 1.12863 1.15999 1.20472 Alpha virt. eigenvalues -- 1.21160 1.23994 1.26549 1.31388 1.32274 Alpha virt. eigenvalues -- 1.35155 1.36484 1.38669 1.40226 1.42365 Alpha virt. eigenvalues -- 1.42781 1.44257 1.47016 1.63051 1.75494 Alpha virt. eigenvalues -- 1.77950 1.97199 2.19947 2.28069 2.50227 Alpha virt. eigenvalues -- 2.79528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579880 0.351588 -0.090850 -0.036267 -0.109639 0.165100 2 C 0.351588 5.452717 0.370230 -0.109639 -0.066369 -0.058517 3 C -0.090850 0.370230 5.474738 0.165100 -0.058517 -0.050349 4 C -0.036267 -0.109639 0.165100 5.579880 0.351588 -0.090850 5 C -0.109639 -0.066369 -0.058517 0.351588 5.452717 0.370230 6 C 0.165100 -0.058517 -0.050349 -0.090850 0.370230 5.474738 7 H 0.346798 -0.071310 0.003111 0.001959 0.019499 -0.019450 8 H -0.053362 0.411491 -0.053243 -0.000801 -0.000539 0.002531 9 H -0.000801 -0.000539 0.002531 -0.053362 0.411491 -0.053243 10 H -0.063956 -0.000493 -0.000434 0.005951 -0.048373 0.383649 11 H -0.025288 0.001843 0.000326 0.003655 -0.038848 0.391948 12 H 0.388784 -0.028451 0.002058 0.000229 -0.000753 -0.035514 13 H 0.003655 -0.038848 0.391948 -0.025288 0.001843 0.000326 14 H 0.005951 -0.048373 0.383649 -0.063956 -0.000493 -0.000434 15 H 0.000229 -0.000753 -0.035514 0.388784 -0.028451 0.002058 16 H 0.001959 0.019499 -0.019450 0.346798 -0.071310 0.003111 7 8 9 10 11 12 1 C 0.346798 -0.053362 -0.000801 -0.063956 -0.025288 0.388784 2 C -0.071310 0.411491 -0.000539 -0.000493 0.001843 -0.028451 3 C 0.003111 -0.053243 0.002531 -0.000434 0.000326 0.002058 4 C 0.001959 -0.000801 -0.053362 0.005951 0.003655 0.000229 5 C 0.019499 -0.000539 0.411491 -0.048373 -0.038848 -0.000753 6 C -0.019450 0.002531 -0.053243 0.383649 0.391948 -0.035514 7 H 0.543259 -0.004514 0.001214 0.003494 -0.000415 -0.030252 8 H -0.004514 0.491937 -0.000005 -0.000069 -0.000031 0.000902 9 H 0.001214 -0.000005 0.491937 0.002885 -0.003165 -0.000074 10 H 0.003494 -0.000069 0.002885 0.524367 -0.023802 -0.005059 11 H -0.000415 -0.000031 -0.003165 -0.023802 0.471876 -0.001336 12 H -0.030252 0.000902 -0.000074 -0.005059 -0.001336 0.443372 13 H -0.000085 -0.003165 -0.000031 -0.000041 -0.000001 -0.000043 14 H -0.000292 0.002885 -0.000069 -0.008569 -0.000041 0.000198 15 H 0.000058 -0.000074 0.000902 0.000198 -0.000043 -0.000010 16 H -0.001584 0.001214 -0.004514 -0.000292 -0.000085 0.000058 13 14 15 16 1 C 0.003655 0.005951 0.000229 0.001959 2 C -0.038848 -0.048373 -0.000753 0.019499 3 C 0.391948 0.383649 -0.035514 -0.019450 4 C -0.025288 -0.063956 0.388784 0.346798 5 C 0.001843 -0.000493 -0.028451 -0.071310 6 C 0.000326 -0.000434 0.002058 0.003111 7 H -0.000085 -0.000292 0.000058 -0.001584 8 H -0.003165 0.002885 -0.000074 0.001214 9 H -0.000031 -0.000069 0.000902 -0.004514 10 H -0.000041 -0.008569 0.000198 -0.000292 11 H -0.000001 -0.000041 -0.000043 -0.000085 12 H -0.000043 0.000198 -0.000010 0.000058 13 H 0.471876 -0.023802 -0.001336 -0.000415 14 H -0.023802 0.524367 -0.005059 0.003494 15 H -0.001336 -0.005059 0.443372 -0.030252 16 H -0.000415 0.003494 -0.030252 0.543259 Mulliken atomic charges: 1 1 C -0.463783 2 C -0.184077 3 C -0.485333 4 C -0.463783 5 C -0.184077 6 C -0.485333 7 H 0.208509 8 H 0.204842 9 H 0.204842 10 H 0.230544 11 H 0.223407 12 H 0.265891 13 H 0.223407 14 H 0.230544 15 H 0.265891 16 H 0.208509 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010617 2 C 0.020765 3 C -0.031383 4 C 0.010617 5 C 0.020765 6 C -0.031383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 536.9891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4665 Tot= 0.4665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0226 YY= -38.2154 ZZ= -38.8546 XY= 4.1979 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6584 YY= 1.1488 ZZ= 0.5096 XY= 4.1979 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3334 XYY= 0.0000 XXY= 0.0000 XXZ= -3.8002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0757 XYZ= 3.1920 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.9281 YYYY= -295.5931 ZZZZ= -106.0798 XXXY= 14.1782 XXXZ= 0.0000 YYYX= 13.1321 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -109.9238 XXZZ= -72.7215 YYZZ= -71.5370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0875 N-N= 2.371306261150D+02 E-N=-1.012314520020D+03 KE= 2.312400678639D+02 Symmetry A KE= 1.139751006670D+02 Symmetry B KE= 1.172649671969D+02 MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Mon Mar 22 14:33:45 2010. Job cpu time: 0 days 0 hours 3 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1