Entering Link 1 = C:\G09W\l1.exe PID= 2640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2012 ****************************************** %mem=500MB %chk=D:\Module 3\Transition\Boat_TS_optfreq2_v2.chk ----------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Boat TS opt2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.9077 -0.06244 -0.61505 C -1.8205 -0.64267 -0.15286 C -0.64146 0.08698 0.44232 C 0.4464 -0.25296 -0.61236 C -0.36553 -1.09733 -1.56346 C -0.64743 -0.76876 -2.80638 H -3.71379 -0.62787 -1.0424 H -1.72566 -1.71426 -0.20273 H -0.73986 -2.02232 -1.15842 H -0.29168 0.1453 -3.24551 H -1.24238 -1.4002 -3.43841 H -3.03865 1.00371 -0.58228 H -0.36767 -0.28807 1.42355 H -0.8087 1.15502 0.53203 H 0.85632 0.63472 -1.08216 H 1.27015 -0.7999 -0.16434 ---------- Boat opt 1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65209 -0.09035 -0.45262 C 1.83115 0.63933 0.14251 C 2.91837 0.05913 0.60468 C 0.65815 0.76546 2.79605 C 0.3762 1.09401 1.55313 C -0.43575 0.24962 0.60208 H 0.37828 0.28471 -1.43384 H 1.73632 1.71093 0.19229 H 0.75058 2.01897 1.14806 H -0.84561 -0.63807 1.07192 H -1.25953 0.79651 0.15407 H 0.81933 -1.15838 -0.54235 H 3.72448 0.6246 1.03195 H 3.04933 -1.00701 0.57196 H 0.30239 -0.14858 3.2352 H 1.25314 1.39688 3.42805 Iteration 1 RMS(Cart)= 0.08487921 RMS(Int)= 0.22007844 Iteration 2 RMS(Cart)= 0.05234307 RMS(Int)= 0.15828288 Iteration 3 RMS(Cart)= 0.05585330 RMS(Int)= 0.10824944 Iteration 4 RMS(Cart)= 0.05796839 RMS(Int)= 0.06624180 Iteration 5 RMS(Cart)= 0.05011407 RMS(Int)= 0.03194382 Iteration 6 RMS(Cart)= 0.03668019 RMS(Int)= 0.01693972 Iteration 7 RMS(Cart)= 0.00064004 RMS(Int)= 0.01693576 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.01693576 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01693576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3162 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4125 1.5089 1.3162 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.3896 1.5529 3.2264 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4125 1.5089 1.3162 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4125 1.3162 1.5089 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.3896 3.2264 1.5529 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 120.4499 121.8652 112.738 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 119.4308 121.8236 112.8468 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 113.5856 116.3108 107.7156 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 124.7643 124.8057 124.8064 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 117.6137 119.679 115.5063 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.6143 115.5072 119.6793 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 82.1834 100.0 64.1071 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 120.4505 112.7397 121.8652 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 119.4305 112.8461 121.8237 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 103.7933 111.198 98.0716 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 110.1048 112.3158 108.8586 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 113.5856 107.716 116.3108 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 82.1835 100.0 64.1075 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 110.1067 112.3175 108.8603 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 103.792 111.1978 98.0696 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 119.4308 112.8468 121.8236 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 120.4499 112.738 121.8652 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 113.5856 107.7156 116.3108 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 124.7643 124.8064 124.8057 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.6137 115.5063 119.679 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 117.6143 119.6793 115.5072 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 119.4305 121.8237 112.8461 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 120.4505 121.8652 112.7397 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 113.5856 116.3108 107.716 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 82.1835 64.1075 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 103.792 98.0696 111.1978 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 110.1067 108.8603 112.3175 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 82.1834 64.1071 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 110.1048 108.8586 112.3158 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 103.7933 98.0716 111.198 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -153.3426 179.0984 -127.1605 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 27.6916 0.1868 53.8825 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -3.5089 -1.1126 -4.8441 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 177.5253 179.9757 176.199 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -105.2116 -114.6743 -95.8753 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 153.3415 127.1603 -179.1007 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 3.5071 4.8426 1.1103 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 73.7542 64.278 83.0412 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -27.6927 -53.8874 -0.1842 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -177.5271 -176.2051 -179.9732 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) -0.0002 0.0 -0.0005 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 118.5492 119.9049 116.9734 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -119.5399 -119.2978 -121.5933 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 119.54 119.2999 121.5914 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -121.9106 -120.7952 -121.4347 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) 0.0004 0.0021 -0.0014 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -118.5492 -119.9033 -116.975 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) 0.0002 0.0016 -0.0011 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 121.9111 120.7989 121.4322 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 105.2121 114.6751 95.8754 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -73.7537 -64.2819 -83.0362 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -3.5089 -4.8441 -1.1126 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 177.5253 176.199 179.9757 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -153.3426 -127.1605 179.0984 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 27.6916 53.8825 0.1868 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 3.5071 1.1103 4.8426 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 153.3415 -179.1007 127.1603 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -177.5271 -179.9732 -176.2051 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -27.6927 -0.1842 -53.8874 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 105.2121 95.8754 114.6751 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -73.7537 -83.0362 -64.2819 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) -0.0002 -0.0005 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -118.5492 -116.975 -119.9033 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 119.54 121.5914 119.2999 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -119.5399 -121.5933 -119.2978 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 121.9111 121.4322 120.7989 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) 0.0004 -0.0014 0.0021 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 118.5492 116.9734 119.9049 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) 0.0002 -0.0011 0.0016 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -121.9106 -121.4347 -120.7952 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -105.2116 -95.8753 -114.6743 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 73.7542 83.0412 64.278 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690611 -0.097986 -0.995685 2 6 0 -1.726588 -0.631965 -0.112066 3 6 0 -0.918706 0.134256 0.757116 4 6 0 0.755363 -0.388866 -0.865892 5 6 0 -0.321685 -1.070983 -1.474119 6 6 0 -1.016544 -0.621123 -2.618690 7 1 0 -3.539688 -0.690150 -1.301710 8 1 0 -1.586221 -1.699714 -0.112496 9 1 0 -0.647002 -1.993206 -1.023048 10 1 0 -0.689815 0.278639 -3.118144 11 1 0 -1.505038 -1.325958 -3.274299 12 1 0 -2.883916 0.964270 -0.990971 13 1 0 -0.535746 -0.296408 1.669865 14 1 0 -1.062478 1.203006 0.810788 15 1 0 1.131622 0.517370 -1.316384 16 1 0 1.498904 -0.932216 -0.302724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412536 0.000000 3 C 2.503177 1.412532 0.000000 4 C 3.460663 2.605270 2.389627 0.000000 5 C 2.605270 2.005412 2.605273 1.412536 0.000000 6 C 2.389627 2.605273 3.460670 2.503177 1.412532 7 H 1.079464 2.169325 3.433360 4.327606 3.245043 8 H 2.136641 1.076936 2.136644 2.787282 1.961726 9 H 2.787282 1.961726 2.787275 2.136641 1.076936 10 H 2.941064 3.307658 3.884698 2.758032 2.158661 11 H 2.847030 3.245062 4.327623 3.433362 2.169327 12 H 1.079711 2.158668 2.758040 3.884710 3.307675 13 H 3.433362 2.169327 1.079463 2.847030 3.245062 14 H 2.758032 2.158661 1.079711 2.941064 3.307658 15 H 3.884710 3.307675 2.941092 1.079711 2.158668 16 H 4.327606 3.245043 2.847009 1.079464 2.169325 6 7 8 9 10 6 C 0.000000 7 H 2.847009 0.000000 8 H 2.787275 2.499897 0.000000 9 H 2.136644 3.184845 1.340662 0.000000 10 H 1.079711 3.515645 3.708280 3.090718 0.000000 11 H 1.079463 2.904335 3.184852 2.499915 1.806572 12 H 2.941092 1.806572 3.090719 3.708298 3.131937 13 H 4.327623 4.243696 2.499915 3.184852 4.824878 14 H 3.884698 3.766066 3.090718 3.708280 4.053374 15 H 2.758040 4.824879 3.708298 3.090719 2.573124 16 H 3.433360 5.142371 3.184845 2.499897 3.766066 11 12 13 14 15 11 H 0.000000 12 H 3.515684 0.000000 13 H 5.142398 3.766067 0.000000 14 H 4.824878 2.573124 1.806572 0.000000 15 H 3.766067 4.053413 3.515684 3.131937 0.000000 16 H 4.243696 4.824879 2.904335 3.515645 1.806572 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 -1.678882 0.418810 -0.197776 2 6 0 -0.496244 0.871299 0.428225 3 6 0 0.496244 1.657650 -0.197768 4 6 0 1.678882 -0.418810 -0.197776 5 6 0 0.496244 -0.871299 0.428225 6 6 0 -0.496244 -1.657650 -0.197768 7 1 0 -2.562453 0.211732 0.386744 8 1 0 -0.331756 0.582479 1.452587 9 1 0 0.331756 -0.582479 1.452587 10 1 0 -0.342952 -1.997459 -1.211083 11 1 0 -1.125082 -2.311981 0.386744 12 1 0 -1.892967 0.724027 -1.211081 13 1 0 1.125082 2.311981 0.386744 14 1 0 0.342952 1.997459 -1.211083 15 1 0 1.892967 -0.724027 -1.211081 16 1 0 2.562453 -0.211732 0.386744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173070 3.9179096 2.3843135 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 228.5763881339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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) (A) (B) (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) = -231.442706263 A.U. after 11 cycles Convg = 0.3476D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652460. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 4.34D-11 3.70D-07 XBig12= 8.46D-02 1.48D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-11 3.70D-07 XBig12= 5.70D-03 3.00D-02. 24 vectors produced by pass 2 Test12= 4.34D-11 3.70D-07 XBig12= 7.82D-05 2.73D-03. 24 vectors produced by pass 3 Test12= 4.34D-11 3.70D-07 XBig12= 1.04D-06 1.76D-04. 24 vectors produced by pass 4 Test12= 4.34D-11 3.70D-07 XBig12= 9.73D-09 1.92D-05. 8 vectors produced by pass 5 Test12= 4.34D-11 3.70D-07 XBig12= 8.77D-11 1.74D-06. Inverted reduced A of dimension 128 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.17341 -11.17235 -11.17150 -11.17108 -11.17058 Alpha occ. eigenvalues -- -11.17031 -1.10981 -1.01756 -0.92856 -0.87977 Alpha occ. eigenvalues -- -0.81923 -0.71516 -0.66628 -0.61344 -0.60487 Alpha occ. eigenvalues -- -0.56936 -0.53893 -0.53811 -0.51160 -0.49306 Alpha occ. eigenvalues -- -0.45414 -0.27057 -0.24891 Alpha virt. eigenvalues -- 0.10722 0.11347 0.24323 0.29530 0.31162 Alpha virt. eigenvalues -- 0.31969 0.34948 0.35066 0.36366 0.36567 Alpha virt. eigenvalues -- 0.37151 0.39874 0.48494 0.50256 0.54406 Alpha virt. eigenvalues -- 0.57974 0.62468 0.82477 0.85915 0.95257 Alpha virt. eigenvalues -- 0.96756 0.98253 1.02410 1.02930 1.03740 Alpha virt. eigenvalues -- 1.04897 1.06990 1.10983 1.16307 1.23462 Alpha virt. eigenvalues -- 1.25110 1.25133 1.26111 1.31592 1.32217 Alpha virt. eigenvalues -- 1.36002 1.36207 1.36923 1.37619 1.38153 Alpha virt. eigenvalues -- 1.45305 1.45425 1.60309 1.62371 1.77643 Alpha virt. eigenvalues -- 1.78646 1.79163 2.06668 2.13626 2.38478 Alpha virt. eigenvalues -- 3.02235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268600 0.469830 -0.075103 -0.004827 -0.061391 0.032027 2 C 0.469830 5.846688 0.469829 -0.061391 -0.501940 -0.061391 3 C -0.075103 0.469829 5.268598 0.032027 -0.061391 -0.004826 4 C -0.004827 -0.061391 0.032027 5.268600 0.469830 -0.075103 5 C -0.061391 -0.501940 -0.061391 0.469830 5.846688 0.469829 6 C 0.032027 -0.061391 -0.004826 -0.075103 0.469829 5.268598 7 H 0.391517 -0.048747 0.002047 -0.000019 0.000564 -0.001844 8 H -0.044261 0.419921 -0.044260 0.001596 -0.038681 0.001596 9 H 0.001596 -0.038681 0.001596 -0.044261 0.419921 -0.044260 10 H -0.001024 0.001205 0.000146 0.000210 -0.052644 0.395341 11 H -0.001844 0.000564 -0.000019 0.002047 -0.048746 0.391517 12 H 0.395341 -0.052643 0.000210 0.000146 0.001205 -0.001023 13 H 0.002047 -0.048746 0.391517 -0.001844 0.000564 -0.000019 14 H 0.000210 -0.052644 0.395341 -0.001024 0.001205 0.000146 15 H 0.000146 0.001205 -0.001023 0.395341 -0.052643 0.000210 16 H -0.000019 0.000564 -0.001844 0.391517 -0.048747 0.002047 7 8 9 10 11 12 1 C 0.391517 -0.044261 0.001596 -0.001024 -0.001844 0.395341 2 C -0.048747 0.419921 -0.038681 0.001205 0.000564 -0.052643 3 C 0.002047 -0.044260 0.001596 0.000146 -0.000019 0.000210 4 C -0.000019 0.001596 -0.044261 0.000210 0.002047 0.000146 5 C 0.000564 -0.038681 0.419921 -0.052644 -0.048746 0.001205 6 C -0.001844 0.001596 -0.044260 0.395341 0.391517 -0.001023 7 H 0.468075 -0.001322 0.000112 0.000005 -0.000129 -0.025693 8 H -0.001322 0.482077 -0.020309 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020309 0.482077 0.002058 -0.001322 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470248 -0.025693 -0.000146 11 H -0.000129 0.000112 -0.001322 -0.025693 0.468073 0.000005 12 H -0.025693 0.002058 -0.000068 -0.000146 0.000005 0.470248 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 0.002047 0.000210 0.000146 -0.000019 2 C -0.048746 -0.052644 0.001205 0.000564 3 C 0.391517 0.395341 -0.001023 -0.001844 4 C -0.001844 -0.001024 0.395341 0.391517 5 C 0.000564 0.001205 -0.052643 -0.048747 6 C -0.000019 0.000146 0.000210 0.002047 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 0.468073 -0.025693 0.000005 -0.000129 14 H -0.025693 0.470248 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470248 -0.025693 16 H -0.000129 0.000005 -0.025693 0.468075 Mulliken atomic charges: 1 1 C -0.372843 2 C -0.343620 3 C -0.372844 4 C -0.372843 5 C -0.343620 6 C -0.372844 7 H 0.215475 8 H 0.240762 9 H 0.240762 10 H 0.208797 11 H 0.215475 12 H 0.208797 13 H 0.215475 14 H 0.208797 15 H 0.208797 16 H 0.215475 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051428 2 C -0.102857 3 C 0.051429 4 C 0.051428 5 C -0.102857 6 C 0.051429 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.031107 2 C -0.368205 3 C -1.031106 4 C -1.031107 5 C -0.368205 6 C -1.031106 7 H 0.569369 8 H 0.362058 9 H 0.362058 10 H 0.464804 11 H 0.569376 12 H 0.464813 13 H 0.569376 14 H 0.464804 15 H 0.464813 16 H 0.569369 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003074 2 C -0.006148 3 C 0.003073 4 C 0.003074 5 C -0.006148 6 C 0.003073 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 592.0883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3225 Tot= 0.3225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3978 YY= -41.6165 ZZ= -36.6173 XY= 2.7135 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4794 YY= -2.7393 ZZ= 2.2599 XY= 2.7135 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1947 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7655 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.7949 XYZ= 3.8446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.7118 YYYY= -371.3546 ZZZZ= -91.0971 XXXY= 5.2714 XXXZ= 0.0000 YYYX= 30.6768 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.9327 XXZZ= -72.3464 YYZZ= -73.9766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3740 N-N= 2.285763881339D+02 E-N=-9.951061883840D+02 KE= 2.310852053683D+02 Symmetry A KE= 1.137378209476D+02 Symmetry B KE= 1.173473844207D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.762 15.964 77.825 0.000 0.000 48.336 Calling FoFJK, ICntrl= 100147 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 0.022484691 -0.009557729 0.037883984 2 6 -0.111512079 0.064248176 0.104210865 3 6 -0.036347075 -0.017265647 -0.020314466 4 6 -0.025298919 -0.020721972 -0.031026961 5 6 0.116823261 -0.007102496 -0.117151853 6 6 0.033533475 -0.013007285 0.027169956 7 1 0.012501779 -0.004790625 -0.008925165 8 1 -0.036615196 0.019280411 0.034460418 9 1 0.038031090 -0.004046091 -0.037910323 10 1 -0.002960413 0.000454788 0.007534172 11 1 -0.009733024 0.002156912 0.012631197 12 1 0.007255804 -0.002736962 -0.002370076 13 1 0.009451006 -0.005191286 -0.011944045 14 1 0.002692703 -0.003335222 -0.006881880 15 1 -0.007523403 -0.000142276 0.003022097 16 1 -0.012783699 0.001757306 0.009612078 ------------------------------------------------------------------- Cartesian Forces: Max 0.117151853 RMS 0.038207725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092846188 RMS 0.031538500 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14450 -0.04545 -0.03400 -0.02197 0.01293 Eigenvalues --- 0.01368 0.01699 0.02438 0.02491 0.02618 Eigenvalues --- 0.02787 0.02818 0.03145 0.03207 0.03363 Eigenvalues --- 0.05662 0.05915 0.06102 0.06136 0.06144 Eigenvalues --- 0.07091 0.07434 0.07509 0.12889 0.13480 Eigenvalues --- 0.13712 0.13898 0.25851 0.35868 0.36378 Eigenvalues --- 0.37682 0.38059 0.38198 0.38242 0.38488 Eigenvalues --- 0.38749 0.38896 0.38897 0.38929 0.41065 Eigenvalues --- 0.45418 0.684161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D24 D1 D27 1 0.57359 -0.57359 -0.16963 0.16963 -0.16962 D6 D9 D29 D25 D2 1 0.16962 0.16952 -0.16952 -0.16949 0.16949 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06609 0.06609 0.00000 -0.14450 2 R2 0.00416 0.00416 0.00000 -0.04545 3 R3 0.00345 0.00345 -0.01705 -0.03400 4 R4 -0.06609 -0.06609 0.00000 -0.02197 5 R5 0.00000 0.00000 0.00000 0.01293 6 R6 0.57359 0.57359 0.00000 0.01368 7 R7 -0.00416 -0.00416 0.00000 0.01699 8 R8 -0.00345 -0.00345 -0.00717 0.02438 9 R9 -0.06609 -0.06609 0.00000 0.02491 10 R10 -0.00345 -0.00345 0.00000 0.02618 11 R11 -0.00416 -0.00416 0.00000 0.02787 12 R12 0.06609 0.06609 0.00000 0.02818 13 R13 0.00000 0.00000 0.01558 0.03145 14 R14 0.00345 0.00345 0.00000 0.03207 15 R15 0.00416 0.00416 0.00000 0.03363 16 R16 -0.57359 -0.57359 0.00000 0.05662 17 A1 -0.02826 -0.02826 0.00000 0.05915 18 A2 -0.02761 -0.02761 0.00665 0.06102 19 A3 -0.02609 -0.02609 0.00110 0.06136 20 A4 0.00000 0.00000 0.00000 0.06144 21 A5 -0.01313 -0.01313 0.00000 0.07091 22 A6 0.01313 0.01313 0.00000 0.07434 23 A7 -0.11185 -0.11185 0.00463 0.07509 24 A8 0.02826 0.02826 0.00000 0.12889 25 A9 0.02761 0.02761 0.00001 0.13480 26 A10 -0.04188 -0.04188 0.00000 0.13712 27 A11 -0.00824 -0.00824 -0.01655 0.13898 28 A12 0.02608 0.02608 0.00000 0.25851 29 A13 -0.11185 -0.11185 0.00000 0.35868 30 A14 -0.00824 -0.00824 0.02455 0.36378 31 A15 -0.04188 -0.04188 0.00000 0.37682 32 A16 0.02761 0.02761 0.00000 0.38059 33 A17 0.02826 0.02826 0.00000 0.38198 34 A18 0.02609 0.02609 0.00000 0.38242 35 A19 0.00000 0.00000 -0.00148 0.38488 36 A20 0.01313 0.01313 0.00000 0.38749 37 A21 -0.01313 -0.01313 -0.00164 0.38896 38 A22 -0.02761 -0.02761 -0.00012 0.38897 39 A23 -0.02826 -0.02826 0.00000 0.38929 40 A24 -0.02608 -0.02608 0.00000 0.41065 41 A25 0.11185 0.11185 -0.02204 0.45418 42 A26 0.04188 0.04188 0.14094 0.68416 43 A27 0.00824 0.00824 0.000001000.00000 44 A28 0.11185 0.11185 0.000001000.00000 45 A29 0.00824 0.00824 0.000001000.00000 46 A30 0.04188 0.04188 0.000001000.00000 47 D1 0.16963 0.16963 0.000001000.00000 48 D2 0.16949 0.16949 0.000001000.00000 49 D3 -0.01315 -0.01315 0.000001000.00000 50 D4 -0.01329 -0.01329 0.000001000.00000 51 D5 0.05647 0.05647 0.000001000.00000 52 D6 0.16962 0.16962 0.000001000.00000 53 D7 -0.01315 -0.01315 0.000001000.00000 54 D8 0.05636 0.05636 0.000001000.00000 55 D9 0.16952 0.16952 0.000001000.00000 56 D10 -0.01326 -0.01326 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00919 -0.00919 0.000001000.00000 59 D13 -0.00704 -0.00704 0.000001000.00000 60 D14 0.00702 0.00702 0.000001000.00000 61 D15 -0.00216 -0.00216 0.000001000.00000 62 D16 -0.00001 -0.00001 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 -0.05647 -0.05647 0.000001000.00000 67 D21 -0.05633 -0.05633 0.000001000.00000 68 D22 0.01315 0.01315 0.000001000.00000 69 D23 0.01329 0.01329 0.000001000.00000 70 D24 -0.16963 -0.16963 0.000001000.00000 71 D25 -0.16949 -0.16949 0.000001000.00000 72 D26 0.01315 0.01315 0.000001000.00000 73 D27 -0.16962 -0.16962 0.000001000.00000 74 D28 0.01326 0.01326 0.000001000.00000 75 D29 -0.16952 -0.16952 0.000001000.00000 76 D30 0.05647 0.05647 0.000001000.00000 77 D31 0.05633 0.05633 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00918 -0.00918 0.000001000.00000 80 D34 -0.00702 -0.00702 0.000001000.00000 81 D35 0.00704 0.00704 0.000001000.00000 82 D36 -0.00215 -0.00215 0.000001000.00000 83 D37 0.00001 0.00001 0.000001000.00000 84 D38 0.00919 0.00919 0.000001000.00000 85 D39 0.00001 0.00001 0.000001000.00000 86 D40 0.00216 0.00216 0.000001000.00000 87 D41 -0.05647 -0.05647 0.000001000.00000 88 D42 -0.05636 -0.05636 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.15683494D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.08323201 RMS(Int)= 0.00776578 Iteration 2 RMS(Cart)= 0.00790357 RMS(Int)= 0.00337477 Iteration 3 RMS(Cart)= 0.00013945 RMS(Int)= 0.00337390 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00337390 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00337390 ClnCor: largest displacement from symmetrization is 4.89D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66931 -0.06455 0.00000 -0.02183 -0.01639 2.65291 R2 2.03989 -0.00468 0.00000 -0.00158 -0.00158 2.03831 R3 2.04036 -0.00400 0.00000 -0.00653 -0.00653 2.03383 R4 2.66930 -0.06455 0.00000 0.00860 0.01222 2.68152 R5 2.03511 -0.02390 0.00000 0.01480 0.01480 2.04991 R6 4.51574 0.09285 0.00000 -0.02269 -0.02148 4.49426 R7 2.03989 -0.00468 0.00000 -0.00244 -0.00244 2.03745 R8 2.04036 -0.00400 0.00000 -0.00623 -0.00623 2.03413 R9 2.66931 -0.06455 0.00000 -0.04382 -0.04780 2.62150 R10 2.04036 -0.00400 0.00000 -0.00037 -0.00037 2.03998 R11 2.03989 -0.00468 0.00000 -0.00372 -0.00372 2.03617 R12 2.66930 -0.06455 0.00000 -0.01337 -0.01869 2.65061 R13 2.03511 -0.02390 0.00000 -0.01221 -0.01221 2.02290 R14 2.04036 -0.00400 0.00000 -0.00008 -0.00008 2.04028 R15 2.03989 -0.00468 0.00000 -0.00458 -0.00458 2.03531 R16 4.51574 0.09285 0.00000 -0.02270 -0.02381 4.49193 A1 2.10225 -0.00504 0.00000 -0.02445 -0.02705 2.07520 A2 2.08446 -0.00779 0.00000 0.02901 0.02820 2.11266 A3 1.98244 0.01071 0.00000 0.01460 0.01524 1.99768 A4 2.17755 0.04551 0.00000 -0.12383 -0.12879 2.04876 A5 2.05275 -0.02295 0.00000 0.02671 0.02504 2.07778 A6 2.05276 -0.02295 0.00000 0.09483 0.09140 2.14415 A7 1.43437 0.03928 0.00000 0.12449 0.13704 1.57141 A8 2.10226 -0.00504 0.00000 -0.01243 -0.01409 2.08817 A9 2.08446 -0.00779 0.00000 -0.01157 -0.01080 2.07365 A10 1.81154 0.01084 0.00000 -0.00341 -0.01202 1.79951 A11 1.92169 -0.04781 0.00000 -0.11754 -0.11849 1.80320 A12 1.98244 0.01071 0.00000 0.02100 0.02009 2.00254 A13 1.43437 0.03928 0.00000 -0.05145 -0.05061 1.38376 A14 1.92172 -0.04781 0.00000 0.02223 0.02235 1.94407 A15 1.81151 0.01084 0.00000 -0.01472 -0.01491 1.79660 A16 2.08446 -0.00779 0.00000 -0.00370 -0.00168 2.08278 A17 2.10225 -0.00504 0.00000 0.02410 0.02085 2.12310 A18 1.98244 0.01071 0.00000 0.00262 0.00249 1.98493 A19 2.17755 0.04551 0.00000 0.00288 0.00403 2.18158 A20 2.05275 -0.02295 0.00000 -0.03566 -0.03634 2.01641 A21 2.05276 -0.02295 0.00000 0.03246 0.03181 2.08456 A22 2.08446 -0.00779 0.00000 -0.04428 -0.04331 2.04114 A23 2.10226 -0.00504 0.00000 0.03612 0.03595 2.13821 A24 1.98244 0.01071 0.00000 0.00903 0.00884 1.99129 A25 1.43437 0.03928 0.00000 0.05631 0.07196 1.50633 A26 1.81151 0.01084 0.00000 0.01451 0.00925 1.82076 A27 1.92172 -0.04781 0.00000 -0.11070 -0.11592 1.80580 A28 1.43437 0.03928 0.00000 0.01674 0.01514 1.44952 A29 1.92169 -0.04781 0.00000 0.01540 0.01598 1.93767 A30 1.81154 0.01084 0.00000 -0.03265 -0.03174 1.77980 D1 -2.67633 -0.02906 0.00000 -0.14726 -0.14139 -2.81772 D2 0.48331 -0.00237 0.00000 0.00605 0.00486 0.48817 D3 -0.06124 -0.03048 0.00000 -0.10187 -0.10066 -0.16190 D4 3.09840 -0.00379 0.00000 0.05144 0.04558 -3.13920 D5 -1.83629 0.06421 0.00000 0.19115 0.18411 -1.65218 D6 2.67631 0.02906 0.00000 0.12363 0.11961 2.79592 D7 0.06121 0.03048 0.00000 0.12391 0.12374 0.18495 D8 1.28725 0.03752 0.00000 0.03719 0.03113 1.31838 D9 -0.48333 0.00237 0.00000 -0.03032 -0.03337 -0.51670 D10 -3.09843 0.00379 0.00000 -0.03004 -0.02924 -3.12767 D11 0.00000 0.00000 0.00000 0.05704 0.05130 0.05130 D12 2.06907 0.00308 0.00000 0.03646 0.03255 2.10162 D13 -2.08636 -0.00263 0.00000 0.04246 0.03819 -2.04818 D14 2.08637 0.00263 0.00000 0.06975 0.06855 2.15492 D15 -2.12774 0.00572 0.00000 0.04916 0.04980 -2.07794 D16 0.00001 0.00000 0.00000 0.05517 0.05544 0.05545 D17 -2.06907 -0.00308 0.00000 0.03184 0.03129 -2.03778 D18 0.00000 0.00000 0.00000 0.01125 0.01254 0.01254 D19 2.12775 -0.00572 0.00000 0.01726 0.01818 2.14593 D20 1.83630 -0.06421 0.00000 0.00370 0.00531 1.84160 D21 -1.28725 -0.03752 0.00000 0.02502 0.02601 -1.26123 D22 -0.06124 -0.03048 0.00000 0.00658 0.00697 -0.05427 D23 3.09840 -0.00379 0.00000 0.02790 0.02768 3.12608 D24 -2.67633 -0.02906 0.00000 -0.04331 -0.04284 -2.71917 D25 0.48331 -0.00237 0.00000 -0.02200 -0.02213 0.46117 D26 0.06121 0.03048 0.00000 0.01546 0.01526 0.07647 D27 2.67631 0.02906 0.00000 0.01969 0.02019 2.69650 D28 -3.09843 0.00379 0.00000 -0.00650 -0.00684 -3.10528 D29 -0.48333 0.00237 0.00000 -0.00227 -0.00192 -0.48525 D30 1.83630 -0.06421 0.00000 -0.19681 -0.19174 1.64456 D31 -1.28725 -0.03752 0.00000 -0.04351 -0.04550 -1.33274 D32 0.00000 0.00000 0.00000 -0.11863 -0.11616 -0.11616 D33 -2.06907 -0.00308 0.00000 -0.07782 -0.07600 -2.14507 D34 2.08637 0.00263 0.00000 -0.07741 -0.07593 2.01043 D35 -2.08636 -0.00263 0.00000 -0.10469 -0.10506 -2.19142 D36 2.12775 -0.00572 0.00000 -0.06388 -0.06490 2.06285 D37 0.00001 0.00000 0.00000 -0.06347 -0.06484 -0.06483 D38 2.06907 0.00308 0.00000 -0.07320 -0.07231 1.99676 D39 0.00000 0.00000 0.00000 -0.03239 -0.03216 -0.03215 D40 -2.12774 0.00572 0.00000 -0.03198 -0.03209 -2.15983 D41 -1.83629 0.06421 0.00000 -0.00937 -0.00858 -1.84487 D42 1.28725 0.03752 0.00000 -0.03133 -0.03069 1.25657 Item Value Threshold Converged? Maximum Force 0.092846 0.000450 NO RMS Force 0.031538 0.000300 NO Maximum Displacement 0.366966 0.001800 NO RMS Displacement 0.085906 0.001200 NO Predicted change in Energy=-4.982659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674000 -0.107687 -0.965068 2 6 0 -1.831709 -0.742996 -0.038919 3 6 0 -0.938627 0.075687 0.699809 4 6 0 0.774911 -0.354372 -0.892344 5 6 0 -0.287496 -1.037579 -1.465887 6 6 0 -1.009988 -0.605588 -2.587849 7 1 0 -3.551609 -0.628500 -1.314345 8 1 0 -1.780411 -1.826516 -0.030454 9 1 0 -0.575259 -1.942221 -0.971187 10 1 0 -0.664165 0.293060 -3.076243 11 1 0 -1.530085 -1.287666 -3.239220 12 1 0 -2.747983 0.965352 -1.003077 13 1 0 -0.515058 -0.292693 1.620322 14 1 0 -1.056682 1.144644 0.654342 15 1 0 1.125379 0.558476 -1.349761 16 1 0 1.524633 -0.862435 -0.308578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403860 0.000000 3 C 2.411837 1.418998 0.000000 4 C 3.458486 2.770168 2.378258 0.000000 5 C 2.609773 2.123113 2.520629 1.387239 0.000000 6 C 2.377027 2.681633 3.358262 2.474613 1.402644 7 H 1.078628 2.144267 3.373481 4.355687 3.293136 8 H 2.150902 1.084767 2.204600 3.072415 2.216232 9 H 2.787519 1.971277 2.645036 2.085770 1.070472 10 H 2.942294 3.414954 3.792248 2.694350 2.122670 11 H 2.805826 3.260303 4.210048 3.419338 2.179743 12 H 1.076258 2.165090 2.639147 3.763604 3.206232 13 H 3.373351 2.165507 1.078174 2.825121 3.182974 14 H 2.608934 2.155101 1.076417 2.827370 3.138330 15 H 3.876472 3.486618 2.948548 1.079513 2.134735 16 H 4.316148 3.369274 2.822156 1.077494 2.157278 6 7 8 9 10 6 C 0.000000 7 H 2.842918 0.000000 8 H 2.936748 2.494146 0.000000 9 H 2.142236 3.271435 1.533219 0.000000 10 H 1.079671 3.505837 3.874976 3.071749 0.000000 11 H 1.077040 2.868137 3.263312 2.546391 1.809716 12 H 2.828424 1.811923 3.110743 3.629839 3.015343 13 H 4.248713 4.236234 2.584336 3.072537 4.735299 14 H 3.684738 3.639290 3.133771 3.521768 3.846626 15 H 2.729046 4.825389 3.984015 3.047781 2.500730 16 H 3.418384 5.180205 3.454000 2.452454 3.712946 11 12 13 14 15 11 H 0.000000 12 H 3.399956 0.000000 13 H 5.063141 3.667541 0.000000 14 H 4.615200 2.374802 1.814500 0.000000 15 H 3.745635 3.910073 3.498130 3.020168 0.000000 16 H 4.254501 4.698764 2.864541 3.408631 1.806226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C02 [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484880 0.825469 -0.262120 2 6 0 1.087088 -0.293776 0.486129 3 6 0 0.746976 -1.470493 -0.230262 4 6 0 -1.545482 -0.839325 -0.181538 5 6 0 -0.963192 0.255625 0.440117 6 6 0 -0.786881 1.515930 -0.149762 7 1 0 2.028647 1.615748 0.231049 8 1 0 0.905545 -0.179048 1.549425 9 1 0 -0.600435 0.083838 1.432492 10 1 0 -1.198560 1.655518 -1.138056 11 1 0 -0.716872 2.421379 0.429269 12 1 0 1.671453 0.748616 -1.319294 13 1 0 0.749249 -2.422421 0.275987 14 1 0 0.968341 -1.519415 -1.282535 15 1 0 -1.945193 -0.730810 -1.178436 16 1 0 -2.002503 -1.633982 0.384718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4530087 3.8111757 2.4134973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8188722644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.488910403 A.U. after 17 cycles Convg = 0.6773D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009346692 -0.027870109 0.021874611 2 6 -0.071034436 0.075640357 0.067814155 3 6 -0.029627743 -0.034550464 -0.005860737 4 6 -0.017638928 -0.005329753 -0.016310693 5 6 0.085747819 -0.007662456 -0.091775385 6 6 0.023227019 -0.002921581 0.024247809 7 1 0.009023688 -0.001897809 -0.010031847 8 1 -0.020275378 0.017990632 0.022533869 9 1 0.022123757 -0.004790845 -0.025972916 10 1 -0.004600562 0.000223160 0.003527177 11 1 -0.006969899 -0.000237367 0.011927795 12 1 0.006298408 -0.002933076 0.000353849 13 1 0.009450729 -0.002707686 -0.009195811 14 1 0.001508085 -0.003375546 -0.004851211 15 1 -0.005139978 -0.000063103 0.003174901 16 1 -0.011439274 0.000485648 0.008544435 ------------------------------------------------------------------- Cartesian Forces: Max 0.091775385 RMS 0.028772625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061139768 RMS 0.022424540 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14438 -0.03967 -0.02918 -0.00815 0.01329 Eigenvalues --- 0.01368 0.01743 0.02422 0.02488 0.02615 Eigenvalues --- 0.02782 0.02816 0.03092 0.03268 0.03428 Eigenvalues --- 0.05656 0.05914 0.06100 0.06129 0.06159 Eigenvalues --- 0.07080 0.07421 0.07518 0.12781 0.13421 Eigenvalues --- 0.13727 0.14697 0.25813 0.35928 0.36364 Eigenvalues --- 0.37666 0.38056 0.38198 0.38243 0.38490 Eigenvalues --- 0.38750 0.38893 0.38900 0.38928 0.41069 Eigenvalues --- 0.45629 0.689871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D27 D29 D25 1 0.57132 -0.57125 0.17303 0.17202 0.17131 D6 D24 D1 D9 D2 1 -0.17128 0.17087 -0.16964 -0.16922 -0.16899 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06470 -0.06470 -0.00158 -0.14438 2 R2 0.00416 -0.00416 -0.00705 -0.03967 3 R3 0.00345 -0.00345 0.01460 -0.02918 4 R4 -0.06809 0.06809 0.00369 -0.00815 5 R5 0.00000 0.00000 -0.00075 0.01329 6 R6 0.57125 -0.57125 -0.00013 0.01368 7 R7 -0.00416 0.00416 0.00122 0.01743 8 R8 -0.00345 0.00345 -0.00674 0.02422 9 R9 -0.06356 0.06356 0.00000 0.02488 10 R10 -0.00345 0.00345 0.00013 0.02615 11 R11 -0.00416 0.00416 0.00005 0.02782 12 R12 0.06714 -0.06714 -0.00007 0.02816 13 R13 0.00000 0.00000 -0.01254 0.03092 14 R14 0.00346 -0.00346 -0.00265 0.03268 15 R15 0.00416 -0.00416 -0.00165 0.03428 16 R16 -0.57132 0.57132 -0.00008 0.05656 17 A1 -0.03205 0.03205 0.00054 0.05914 18 A2 -0.02079 0.02079 0.00501 0.06100 19 A3 -0.02293 0.02293 0.00078 0.06129 20 A4 -0.00121 0.00121 -0.00052 0.06159 21 A5 -0.01261 0.01261 -0.00029 0.07080 22 A6 0.01371 -0.01371 0.00021 0.07421 23 A7 -0.11411 0.11411 -0.00306 0.07518 24 A8 0.03620 -0.03620 0.00013 0.12781 25 A9 0.02532 -0.02532 0.00040 0.13421 26 A10 -0.04016 0.04016 -0.00587 0.13727 27 A11 -0.01134 0.01134 -0.00592 0.14697 28 A12 0.02375 -0.02375 0.00009 0.25813 29 A13 -0.10733 0.10733 0.00310 0.35928 30 A14 -0.01253 0.01253 0.01809 0.36364 31 A15 -0.03835 0.03835 -0.00188 0.37666 32 A16 0.02533 -0.02533 0.00018 0.38056 33 A17 0.02213 -0.02213 0.00006 0.38198 34 A18 0.02511 -0.02511 0.00033 0.38243 35 A19 0.00035 -0.00035 -0.00166 0.38490 36 A20 0.01308 -0.01308 0.00037 0.38750 37 A21 -0.01340 0.01340 -0.00044 0.38893 38 A22 -0.02980 0.02980 -0.00176 0.38900 39 A23 -0.02644 0.02644 -0.00007 0.38928 40 A24 -0.02559 0.02559 -0.00187 0.41069 41 A25 0.10885 -0.10885 -0.01194 0.45629 42 A26 0.04343 -0.04343 0.09987 0.68987 43 A27 0.00947 -0.00947 0.000001000.00000 44 A28 0.11300 -0.11300 0.000001000.00000 45 A29 0.01416 -0.01416 0.000001000.00000 46 A30 0.03519 -0.03519 0.000001000.00000 47 D1 0.16964 -0.16964 0.000001000.00000 48 D2 0.16899 -0.16899 0.000001000.00000 49 D3 -0.01306 0.01306 0.000001000.00000 50 D4 -0.01371 0.01371 0.000001000.00000 51 D5 0.06297 -0.06297 0.000001000.00000 52 D6 0.17128 -0.17128 0.000001000.00000 53 D7 -0.01134 0.01134 0.000001000.00000 54 D8 0.06091 -0.06091 0.000001000.00000 55 D9 0.16922 -0.16922 0.000001000.00000 56 D10 -0.01340 0.01340 0.000001000.00000 57 D11 0.00360 -0.00360 0.000001000.00000 58 D12 -0.00589 0.00589 0.000001000.00000 59 D13 -0.00576 0.00576 0.000001000.00000 60 D14 0.00468 -0.00468 0.000001000.00000 61 D15 -0.00481 0.00481 0.000001000.00000 62 D16 -0.00468 0.00468 0.000001000.00000 63 D17 0.01002 -0.01002 0.000001000.00000 64 D18 0.00053 -0.00053 0.000001000.00000 65 D19 0.00067 -0.00067 0.000001000.00000 66 D20 -0.05970 0.05970 0.000001000.00000 67 D21 -0.06014 0.06014 0.000001000.00000 68 D22 0.01173 -0.01173 0.000001000.00000 69 D23 0.01130 -0.01130 0.000001000.00000 70 D24 -0.17087 0.17087 0.000001000.00000 71 D25 -0.17131 0.17131 0.000001000.00000 72 D26 0.01014 -0.01014 0.000001000.00000 73 D27 -0.17303 0.17303 0.000001000.00000 74 D28 0.01114 -0.01114 0.000001000.00000 75 D29 -0.17202 0.17202 0.000001000.00000 76 D30 0.06209 -0.06209 0.000001000.00000 77 D31 0.06144 -0.06144 0.000001000.00000 78 D32 0.00315 -0.00315 0.000001000.00000 79 D33 -0.00727 0.00727 0.000001000.00000 80 D34 -0.00463 0.00463 0.000001000.00000 81 D35 0.00551 -0.00551 0.000001000.00000 82 D36 -0.00490 0.00490 0.000001000.00000 83 D37 -0.00227 0.00227 0.000001000.00000 84 D38 0.00857 -0.00857 0.000001000.00000 85 D39 -0.00185 0.00185 0.000001000.00000 86 D40 0.00078 -0.00078 0.000001000.00000 87 D41 -0.06023 0.06023 0.000001000.00000 88 D42 -0.05923 0.05923 0.000001000.00000 RFO step: Lambda0=1.728991174D-05 Lambda=-4.41274893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.08163293 RMS(Int)= 0.00767817 Iteration 2 RMS(Cart)= 0.00790352 RMS(Int)= 0.00292775 Iteration 3 RMS(Cart)= 0.00013701 RMS(Int)= 0.00292687 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00292687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65291 -0.04228 0.00000 -0.00236 -0.00511 2.64780 R2 2.03831 -0.00318 0.00000 -0.00246 -0.00246 2.03585 R3 2.03383 -0.00337 0.00000 -0.00150 -0.00150 2.03234 R4 2.68152 -0.04658 0.00000 -0.00313 -0.00642 2.67510 R5 2.04991 -0.01875 0.00000 -0.00830 -0.00830 2.04161 R6 4.49426 0.06114 0.00000 -0.11181 -0.11197 4.38229 R7 2.03745 -0.00321 0.00000 -0.00229 -0.00229 2.03517 R8 2.03413 -0.00331 0.00000 -0.00127 -0.00127 2.03286 R9 2.62150 -0.04070 0.00000 0.00067 0.00395 2.62545 R10 2.03998 -0.00307 0.00000 -0.00476 -0.00476 2.03523 R11 2.03617 -0.00356 0.00000 -0.00128 -0.00128 2.03488 R12 2.65061 -0.04481 0.00000 -0.00151 0.00144 2.65205 R13 2.02290 -0.01390 0.00000 0.01162 0.01162 2.03452 R14 2.04028 -0.00288 0.00000 -0.00462 -0.00462 2.03566 R15 2.03531 -0.00370 0.00000 -0.00130 -0.00130 2.03401 R16 4.49193 0.05928 0.00000 -0.10544 -0.10536 4.38657 A1 2.07520 -0.00207 0.00000 0.02656 0.02547 2.10067 A2 2.11266 -0.00644 0.00000 -0.02690 -0.02620 2.08646 A3 1.99768 0.00754 0.00000 0.00560 0.00552 2.00320 A4 2.04876 0.03035 0.00000 -0.07181 -0.07436 1.97439 A5 2.07778 -0.01537 0.00000 0.02321 0.02164 2.09942 A6 2.14415 -0.01839 0.00000 0.03161 0.02971 2.17386 A7 1.57141 0.03014 0.00000 0.04351 0.04639 1.61780 A8 2.08817 -0.00348 0.00000 0.02811 0.02732 2.11549 A9 2.07365 -0.00406 0.00000 -0.03254 -0.03215 2.04150 A10 1.79951 0.00645 0.00000 -0.01927 -0.02182 1.77769 A11 1.80320 -0.03635 0.00000 -0.02224 -0.02217 1.78104 A12 2.00254 0.00681 0.00000 0.00311 0.00314 2.00568 A13 1.38376 0.02945 0.00000 0.06928 0.08233 1.46609 A14 1.94407 -0.03389 0.00000 -0.08607 -0.08875 1.85532 A15 1.79660 0.00466 0.00000 0.00543 -0.00130 1.79530 A16 2.08278 -0.00644 0.00000 -0.00289 -0.00350 2.07928 A17 2.12310 -0.00303 0.00000 -0.00582 -0.00787 2.11523 A18 1.98493 0.00852 0.00000 0.01301 0.01380 1.99873 A19 2.18158 0.03413 0.00000 -0.12820 -0.13344 2.04814 A20 2.01641 -0.01557 0.00000 0.05783 0.05464 2.07104 A21 2.08456 -0.01921 0.00000 0.06496 0.06143 2.14600 A22 2.04114 -0.00365 0.00000 -0.00401 -0.00501 2.03613 A23 2.13821 -0.00515 0.00000 -0.00667 -0.00851 2.12970 A24 1.99129 0.00763 0.00000 0.01093 0.01175 2.00304 A25 1.50633 0.03229 0.00000 0.03661 0.04004 1.54638 A26 1.82076 0.00524 0.00000 -0.02311 -0.02543 1.79533 A27 1.80580 -0.03633 0.00000 -0.02554 -0.02607 1.77973 A28 1.44952 0.02783 0.00000 0.07334 0.08598 1.53549 A29 1.93767 -0.03375 0.00000 -0.08271 -0.08471 1.85296 A30 1.77980 0.00596 0.00000 0.00588 -0.00107 1.77873 D1 -2.81772 -0.02488 0.00000 -0.08439 -0.08264 -2.90035 D2 0.48817 -0.00091 0.00000 0.02346 0.02360 0.51177 D3 -0.16190 -0.02507 0.00000 -0.07029 -0.06973 -0.23163 D4 -3.13920 -0.00110 0.00000 0.03756 0.03651 -3.10269 D5 -1.65218 0.05053 0.00000 0.08553 0.08450 -1.56768 D6 2.79592 0.02581 0.00000 0.07790 0.07649 2.87242 D7 0.18495 0.02527 0.00000 0.07984 0.07948 0.26444 D8 1.31838 0.02613 0.00000 -0.02813 -0.02846 1.28992 D9 -0.51670 0.00141 0.00000 -0.03577 -0.03647 -0.55317 D10 -3.12767 0.00087 0.00000 -0.03383 -0.03348 3.12204 D11 0.05130 -0.00199 0.00000 -0.05648 -0.05444 -0.00314 D12 2.10162 0.00153 0.00000 -0.03498 -0.03410 2.06752 D13 -2.04818 -0.00305 0.00000 -0.06079 -0.06117 -2.10935 D14 2.15492 0.00346 0.00000 -0.01824 -0.01694 2.13798 D15 -2.07794 0.00698 0.00000 0.00325 0.00340 -2.07454 D16 0.05545 0.00240 0.00000 -0.02256 -0.02367 0.03178 D17 -2.03778 -0.00107 0.00000 -0.03160 -0.03030 -2.06808 D18 0.01254 0.00244 0.00000 -0.01011 -0.00996 0.00258 D19 2.14593 -0.00214 0.00000 -0.03592 -0.03703 2.10890 D20 1.84160 -0.04526 0.00000 -0.17581 -0.17012 1.67149 D21 -1.26123 -0.02504 0.00000 -0.01337 -0.01223 -1.27346 D22 -0.05427 -0.02204 0.00000 -0.11377 -0.11278 -0.16705 D23 3.12608 -0.00182 0.00000 0.04867 0.04510 -3.11200 D24 -2.71917 -0.02196 0.00000 -0.12765 -0.12236 -2.84153 D25 0.46117 -0.00175 0.00000 0.03479 0.03553 0.49670 D26 0.07647 0.02227 0.00000 0.12320 0.12266 0.19913 D27 2.69650 0.02201 0.00000 0.12695 0.12238 2.81889 D28 -3.10528 0.00146 0.00000 -0.04548 -0.04295 3.13496 D29 -0.48525 0.00119 0.00000 -0.04173 -0.04323 -0.52847 D30 1.64456 -0.04859 0.00000 -0.08018 -0.07881 1.56575 D31 -1.33274 -0.02462 0.00000 0.02768 0.02743 -1.30531 D32 -0.11616 0.00376 0.00000 0.03587 0.03318 -0.08298 D33 -2.14507 -0.00077 0.00000 0.01759 0.01640 -2.12867 D34 2.01043 0.00327 0.00000 0.04174 0.04167 2.05211 D35 -2.19142 -0.00272 0.00000 0.00058 -0.00105 -2.19247 D36 2.06285 -0.00724 0.00000 -0.01770 -0.01783 2.04502 D37 -0.06483 -0.00321 0.00000 0.00645 0.00745 -0.05738 D38 1.99676 0.00239 0.00000 0.01520 0.01356 2.01032 D39 -0.03215 -0.00214 0.00000 -0.00308 -0.00322 -0.03538 D40 -2.15983 0.00190 0.00000 0.02107 0.02205 -2.13778 D41 -1.84487 0.04656 0.00000 0.17990 0.17477 -1.67010 D42 1.25657 0.02575 0.00000 0.01122 0.00916 1.26573 Item Value Threshold Converged? Maximum Force 0.061140 0.000450 NO RMS Force 0.022425 0.000300 NO Maximum Displacement 0.315586 0.001800 NO RMS Displacement 0.084682 0.001200 NO Predicted change in Energy=-3.676613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.632856 -0.096681 -0.962620 2 6 0 -1.870112 -0.770107 0.000683 3 6 0 -0.940775 0.069524 0.660442 4 6 0 0.719835 -0.358053 -0.900759 5 6 0 -0.244337 -1.167070 -1.489059 6 6 0 -1.002207 -0.612658 -2.532036 7 1 0 -3.516369 -0.554693 -1.375246 8 1 0 -1.834978 -1.849865 0.010576 9 1 0 -0.496670 -2.099231 -1.013124 10 1 0 -0.660870 0.328225 -2.930339 11 1 0 -1.549376 -1.224965 -3.227898 12 1 0 -2.630739 0.978571 -0.983989 13 1 0 -0.466041 -0.235798 1.577643 14 1 0 -1.080982 1.130782 0.554130 15 1 0 0.958378 0.588696 -1.355382 16 1 0 1.509950 -0.777708 -0.301481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401155 0.000000 3 C 2.350552 1.415603 0.000000 4 C 3.363432 2.773123 2.319007 0.000000 5 C 2.669812 2.240549 2.575761 1.389327 0.000000 6 C 2.321274 2.681924 3.265128 2.385647 1.403403 7 H 1.077326 2.156327 3.341760 4.267227 3.330789 8 H 2.158095 1.080374 2.214945 3.095658 2.290251 9 H 2.928489 2.163497 2.775167 2.127019 1.076620 10 H 2.818012 3.355516 3.610952 2.548826 2.118182 11 H 2.752896 3.276203 4.143101 3.363990 2.174866 12 H 1.075466 2.146161 2.527152 3.608300 3.248659 13 H 3.341762 2.178004 1.076963 2.750223 3.212643 14 H 2.493092 2.131292 1.075745 2.752503 3.186647 15 H 3.677086 3.418423 2.817777 1.076995 2.132394 16 H 4.250147 3.393550 2.765710 1.076814 2.153942 6 7 8 9 10 6 C 0.000000 7 H 2.768128 0.000000 8 H 2.947721 2.534768 0.000000 9 H 2.184619 3.411057 1.703294 0.000000 10 H 1.077226 3.369233 3.843381 3.097615 0.000000 11 H 1.076354 2.783998 3.310556 2.603413 1.813942 12 H 2.753284 1.813373 3.102006 3.745392 2.844575 13 H 4.161605 4.257434 2.633419 3.191456 4.547304 14 H 3.545449 3.534745 3.122213 3.637401 3.600293 15 H 2.582955 4.618560 3.951614 3.075590 2.273828 16 H 3.363562 5.144569 3.526392 2.505870 3.584193 11 12 13 14 15 11 H 0.000000 12 H 3.325664 0.000000 13 H 5.024469 3.566870 0.000000 14 H 4.480253 2.188772 1.814737 0.000000 15 H 3.617252 3.629283 3.363242 2.845889 0.000000 16 H 4.257163 4.549246 2.780164 3.329765 1.811629 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411354 0.879183 -0.268898 2 6 0 1.140839 -0.240926 0.528230 3 6 0 0.812877 -1.393487 -0.225411 4 6 0 -1.450259 -0.887553 -0.218963 5 6 0 -1.052006 0.218896 0.520898 6 6 0 -0.844248 1.419433 -0.175586 7 1 0 1.884088 1.748817 0.156413 8 1 0 0.947045 -0.123939 1.584623 9 1 0 -0.744233 0.073538 1.542298 10 1 0 -1.187389 1.451773 -1.196186 11 1 0 -0.823928 2.372762 0.323702 12 1 0 1.566995 0.753028 -1.325537 13 1 0 0.821770 -2.373443 0.221196 14 1 0 1.044747 -1.371941 -1.275649 15 1 0 -1.733321 -0.754899 -1.249593 16 1 0 -1.887114 -1.748966 0.257118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673682 3.7911125 2.4929378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7253912379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.520705010 A.U. after 15 cycles Convg = 0.6144D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002929725 -0.031775964 0.012795060 2 6 -0.045090045 0.080545882 0.041251123 3 6 -0.019457858 -0.035566849 0.001560092 4 6 -0.012422805 -0.019840117 -0.000146488 5 6 0.062688634 0.024982453 -0.074154386 6 6 0.011385565 -0.021470896 0.018903593 7 1 0.007400628 -0.002285220 -0.007571590 8 1 -0.013073550 0.013871287 0.016960202 9 1 0.014880689 0.000181647 -0.020626594 10 1 -0.003935206 -0.000448586 0.002183486 11 1 -0.006700855 0.000372707 0.008702544 12 1 0.002997333 -0.002899355 -0.000582025 13 1 0.006956621 -0.003242213 -0.007395049 14 1 0.003248567 -0.002576202 -0.001724940 15 1 -0.003451292 -0.001091660 0.002161887 16 1 -0.008356151 0.001243085 0.007683084 ------------------------------------------------------------------- Cartesian Forces: Max 0.080545882 RMS 0.023476669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039808135 RMS 0.017806089 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.20815 -0.03425 -0.01569 0.00343 0.01387 Eigenvalues --- 0.01742 0.02262 0.02386 0.02483 0.02615 Eigenvalues --- 0.02814 0.03040 0.03071 0.03260 0.03407 Eigenvalues --- 0.05829 0.05912 0.06120 0.06151 0.06182 Eigenvalues --- 0.07143 0.07416 0.07697 0.12553 0.13214 Eigenvalues --- 0.13835 0.17384 0.30440 0.35935 0.36373 Eigenvalues --- 0.37661 0.38055 0.38198 0.38242 0.38505 Eigenvalues --- 0.38749 0.38893 0.38900 0.38933 0.41055 Eigenvalues --- 0.46158 0.689701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R9 R4 1 0.55004 -0.54902 0.22930 -0.22868 -0.22821 R1 D27 D6 A28 D25 1 0.22678 -0.10982 0.10957 0.10828 -0.10762 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06491 0.22678 0.00038 -0.20815 2 R2 0.00416 -0.00189 0.00324 -0.03425 3 R3 0.00345 -0.00372 0.02272 -0.01569 4 R4 -0.06828 -0.22821 -0.02122 0.00343 5 R5 0.00001 0.00061 0.00155 0.01387 6 R6 0.56770 0.55004 0.00292 0.01742 7 R7 -0.00417 0.00192 0.00013 0.02262 8 R8 -0.00347 0.00354 -0.01351 0.02386 9 R9 -0.06334 -0.22868 0.00013 0.02483 10 R10 -0.00346 0.00372 0.00006 0.02615 11 R11 -0.00417 0.00191 -0.00066 0.02814 12 R12 0.06677 0.22930 0.02192 0.03040 13 R13 0.00000 -0.00060 -0.00167 0.03071 14 R14 0.00345 -0.00355 -0.00059 0.03260 15 R15 0.00416 -0.00197 -0.00323 0.03407 16 R16 -0.56812 -0.54902 -0.00005 0.05829 17 A1 -0.03238 -0.03154 -0.00104 0.05912 18 A2 -0.01945 -0.02821 0.00315 0.06120 19 A3 -0.02190 0.00750 0.00279 0.06151 20 A4 -0.00119 -0.00336 0.00666 0.06182 21 A5 -0.01424 -0.00963 0.00048 0.07143 22 A6 0.01510 0.01231 0.00074 0.07416 23 A7 -0.11086 -0.10502 -0.00450 0.07697 24 A8 0.03708 0.03133 0.00018 0.12553 25 A9 0.02520 0.03468 0.00083 0.13214 26 A10 -0.03529 0.01825 -0.00476 0.13835 27 A11 -0.01871 -0.02854 0.00038 0.17384 28 A12 0.02336 -0.00559 -0.00107 0.30440 29 A13 -0.10473 -0.10687 0.00521 0.35935 30 A14 -0.01779 -0.02184 0.03054 0.36373 31 A15 -0.03680 0.01796 -0.00336 0.37661 32 A16 0.02170 0.03064 0.00024 0.38055 33 A17 0.02672 0.02937 -0.00004 0.38198 34 A18 0.02356 -0.00814 0.00052 0.38242 35 A19 0.00030 0.00085 -0.00450 0.38505 36 A20 0.01445 0.00831 0.00034 0.38749 37 A21 -0.01462 -0.00883 -0.00032 0.38893 38 A22 -0.02728 -0.03685 -0.00343 0.38900 39 A23 -0.03101 -0.02913 -0.00016 0.38933 40 A24 -0.02448 0.00669 -0.00266 0.41055 41 A25 0.10608 0.10522 -0.00966 0.46158 42 A26 0.03870 -0.01574 0.15819 0.68970 43 A27 0.01601 0.02136 0.000001000.00000 44 A28 0.11053 0.10828 0.000001000.00000 45 A29 0.01959 0.02746 0.000001000.00000 46 A30 0.03333 -0.02060 0.000001000.00000 47 D1 0.17204 0.10547 0.000001000.00000 48 D2 0.17063 0.10592 0.000001000.00000 49 D3 -0.01006 -0.01752 0.000001000.00000 50 D4 -0.01147 -0.01708 0.000001000.00000 51 D5 0.06927 0.07067 0.000001000.00000 52 D6 0.17435 0.10957 0.000001000.00000 53 D7 -0.00713 -0.01201 0.000001000.00000 54 D8 0.06529 0.06608 0.000001000.00000 55 D9 0.17037 0.10498 0.000001000.00000 56 D10 -0.01111 -0.01660 0.000001000.00000 57 D11 0.00173 0.00254 0.000001000.00000 58 D12 -0.00525 0.00414 0.000001000.00000 59 D13 -0.00392 -0.00611 0.000001000.00000 60 D14 0.00255 0.00923 0.000001000.00000 61 D15 -0.00442 0.01083 0.000001000.00000 62 D16 -0.00310 0.00057 0.000001000.00000 63 D17 0.00844 -0.00047 0.000001000.00000 64 D18 0.00146 0.00113 0.000001000.00000 65 D19 0.00279 -0.00913 0.000001000.00000 66 D20 -0.06787 -0.06456 0.000001000.00000 67 D21 -0.06682 -0.06532 0.000001000.00000 68 D22 0.00907 0.01781 0.000001000.00000 69 D23 0.01012 0.01705 0.000001000.00000 70 D24 -0.17296 -0.10686 0.000001000.00000 71 D25 -0.17190 -0.10762 0.000001000.00000 72 D26 0.00719 0.01354 0.000001000.00000 73 D27 -0.17469 -0.10982 0.000001000.00000 74 D28 0.00972 0.01649 0.000001000.00000 75 D29 -0.17216 -0.10688 0.000001000.00000 76 D30 0.06748 0.06476 0.000001000.00000 77 D31 0.06607 0.06521 0.000001000.00000 78 D32 0.00025 -0.00186 0.000001000.00000 79 D33 -0.00735 0.00038 0.000001000.00000 80 D34 -0.00338 -0.00903 0.000001000.00000 81 D35 0.00279 0.00591 0.000001000.00000 82 D36 -0.00481 0.00815 0.000001000.00000 83 D37 -0.00085 -0.00126 0.000001000.00000 84 D38 0.00625 -0.00455 0.000001000.00000 85 D39 -0.00135 -0.00231 0.000001000.00000 86 D40 0.00261 -0.01172 0.000001000.00000 87 D41 -0.06850 -0.06873 0.000001000.00000 88 D42 -0.06598 -0.06578 0.000001000.00000 RFO step: Lambda0=7.032264800D-07 Lambda=-6.24295290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.08404963 RMS(Int)= 0.00413626 Iteration 2 RMS(Cart)= 0.00461220 RMS(Int)= 0.00169596 Iteration 3 RMS(Cart)= 0.00001673 RMS(Int)= 0.00169591 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00169591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64780 -0.02952 0.00000 0.02737 0.02819 2.67599 R2 2.03585 -0.00220 0.00000 -0.00315 -0.00315 2.03271 R3 2.03234 -0.00288 0.00000 -0.00396 -0.00396 2.02837 R4 2.67510 -0.03379 0.00000 -0.02735 -0.02574 2.64937 R5 2.04161 -0.01413 0.00000 0.00557 0.00557 2.04719 R6 4.38229 0.03981 0.00000 -0.06740 -0.06857 4.31372 R7 2.03517 -0.00231 0.00000 -0.00136 -0.00136 2.03381 R8 2.03286 -0.00279 0.00000 -0.00439 -0.00439 2.02848 R9 2.62545 -0.02684 0.00000 0.00769 0.00602 2.63147 R10 2.03523 -0.00264 0.00000 -0.00132 -0.00132 2.03390 R11 2.03488 -0.00234 0.00000 -0.00402 -0.00402 2.03086 R12 2.65205 -0.03216 0.00000 -0.05125 -0.05211 2.59993 R13 2.03452 -0.01276 0.00000 -0.00325 -0.00325 2.03127 R14 2.03566 -0.00245 0.00000 -0.00151 -0.00151 2.03416 R15 2.03401 -0.00243 0.00000 -0.00212 -0.00212 2.03190 R16 4.38657 0.03918 0.00000 -0.06407 -0.06287 4.32370 A1 2.10067 -0.00082 0.00000 0.01500 0.01656 2.11723 A2 2.08646 -0.00522 0.00000 -0.03929 -0.03779 2.04867 A3 2.00320 0.00512 0.00000 0.01375 0.01041 2.01361 A4 1.97439 0.03735 0.00000 -0.04312 -0.04595 1.92844 A5 2.09942 -0.01856 0.00000 0.07213 0.06838 2.16780 A6 2.17386 -0.02298 0.00000 -0.05657 -0.05535 2.11851 A7 1.61780 0.02279 0.00000 0.02698 0.03083 1.64863 A8 2.11549 -0.00344 0.00000 -0.02097 -0.02133 2.09416 A9 2.04150 -0.00113 0.00000 0.04264 0.04219 2.08369 A10 1.77769 0.00453 0.00000 0.00214 0.00175 1.77944 A11 1.78104 -0.02815 0.00000 -0.07769 -0.07973 1.70131 A12 2.00568 0.00425 0.00000 0.00239 0.00167 2.00735 A13 1.46609 0.02713 0.00000 0.07084 0.06924 1.53532 A14 1.85532 -0.02747 0.00000 -0.00841 -0.00753 1.84779 A15 1.79530 0.00140 0.00000 -0.04861 -0.04805 1.74725 A16 2.07928 -0.00486 0.00000 -0.04687 -0.04639 2.03289 A17 2.11523 -0.00233 0.00000 0.02656 0.02736 2.14259 A18 1.99873 0.00613 0.00000 0.01370 0.01287 2.01160 A19 2.04814 0.03796 0.00000 0.02527 0.02709 2.07523 A20 2.07104 -0.01783 0.00000 0.04933 0.04805 2.11910 A21 2.14600 -0.02301 0.00000 -0.08189 -0.08308 2.06292 A22 2.03613 -0.00069 0.00000 0.03778 0.03830 2.07443 A23 2.12970 -0.00509 0.00000 -0.00998 -0.01175 2.11794 A24 2.00304 0.00508 0.00000 -0.00001 -0.00042 2.00262 A25 1.54638 0.02662 0.00000 0.14705 0.14881 1.69519 A26 1.79533 0.00168 0.00000 -0.05077 -0.05589 1.73944 A27 1.77973 -0.02745 0.00000 -0.07750 -0.07521 1.70452 A28 1.53549 0.02337 0.00000 -0.05121 -0.05162 1.48388 A29 1.85296 -0.02779 0.00000 -0.00556 -0.00404 1.84892 A30 1.77873 0.00420 0.00000 0.00183 0.00106 1.77979 D1 -2.90035 -0.01878 0.00000 -0.07594 -0.07535 -2.97571 D2 0.51177 0.00003 0.00000 0.03705 0.04065 0.55243 D3 -0.23163 -0.01965 0.00000 -0.09762 -0.09785 -0.32949 D4 -3.10269 -0.00085 0.00000 0.01537 0.01815 -3.08454 D5 -1.56768 0.03919 0.00000 0.12691 0.12543 -1.44225 D6 2.87242 0.01992 0.00000 0.11162 0.10886 2.98127 D7 0.26444 0.01926 0.00000 0.06100 0.05908 0.32351 D8 1.28992 0.02085 0.00000 0.03166 0.03558 1.32550 D9 -0.55317 0.00158 0.00000 0.01637 0.01901 -0.53416 D10 3.12204 0.00093 0.00000 -0.03425 -0.03078 3.09126 D11 -0.00314 -0.00010 0.00000 0.09347 0.09171 0.08857 D12 2.06752 0.00122 0.00000 0.06380 0.06275 2.13027 D13 -2.10935 -0.00324 0.00000 0.05248 0.05229 -2.05706 D14 2.13798 0.00356 0.00000 0.07962 0.07874 2.21672 D15 -2.07454 0.00488 0.00000 0.04995 0.04977 -2.02477 D16 0.03178 0.00041 0.00000 0.03863 0.03931 0.07109 D17 -2.06808 -0.00029 0.00000 0.05514 0.05456 -2.01352 D18 0.00258 0.00103 0.00000 0.02547 0.02560 0.02818 D19 2.10890 -0.00344 0.00000 0.01415 0.01514 2.12404 D20 1.67149 -0.03604 0.00000 -0.01527 -0.01833 1.65316 D21 -1.27346 -0.01795 0.00000 0.03366 0.03215 -1.24131 D22 -0.16705 -0.01925 0.00000 -0.04247 -0.04275 -0.20980 D23 -3.11200 -0.00115 0.00000 0.00646 0.00773 -3.10427 D24 -2.84153 -0.01825 0.00000 -0.02944 -0.03056 -2.87210 D25 0.49670 -0.00016 0.00000 0.01949 0.01991 0.51662 D26 0.19913 0.01894 0.00000 0.00614 0.00482 0.20396 D27 2.81889 0.01903 0.00000 0.06562 0.06479 2.88368 D28 3.13496 0.00107 0.00000 -0.02842 -0.02855 3.10641 D29 -0.52847 0.00116 0.00000 0.03107 0.03142 -0.49705 D30 1.56575 -0.03655 0.00000 -0.10652 -0.10665 1.45910 D31 -1.30531 -0.01775 0.00000 0.00647 0.00936 -1.29595 D32 -0.08298 0.00427 0.00000 0.02897 0.03149 -0.05149 D33 -2.12867 0.00083 0.00000 0.00578 0.00696 -2.12171 D34 2.05211 0.00474 0.00000 0.00725 0.00863 2.06073 D35 -2.19247 -0.00176 0.00000 -0.01800 -0.01520 -2.20767 D36 2.04502 -0.00520 0.00000 -0.04118 -0.03972 2.00530 D37 -0.05738 -0.00129 0.00000 -0.03971 -0.03806 -0.09545 D38 2.01032 0.00247 0.00000 0.01527 0.01475 2.02506 D39 -0.03538 -0.00097 0.00000 -0.00792 -0.00978 -0.04515 D40 -2.13778 0.00294 0.00000 -0.00644 -0.00812 -2.14590 D41 -1.67010 0.03827 0.00000 0.03429 0.03334 -1.63675 D42 1.26573 0.02040 0.00000 -0.00026 -0.00003 1.26570 Item Value Threshold Converged? Maximum Force 0.039808 0.000450 NO RMS Force 0.017806 0.000300 NO Maximum Displacement 0.410939 0.001800 NO RMS Displacement 0.083695 0.001200 NO Predicted change in Energy=-2.686221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562651 -0.155360 -0.966876 2 6 0 -1.889617 -0.788647 0.106081 3 6 0 -0.948019 0.079890 0.675815 4 6 0 0.665289 -0.364100 -0.876903 5 6 0 -0.269296 -1.145007 -1.552057 6 6 0 -0.992765 -0.579239 -2.576457 7 1 0 -3.422690 -0.605177 -1.430605 8 1 0 -1.812969 -1.862352 0.228035 9 1 0 -0.598760 -2.089649 -1.158968 10 1 0 -0.691610 0.381997 -2.955972 11 1 0 -1.544798 -1.185021 -3.272456 12 1 0 -2.525207 0.916520 -1.009208 13 1 0 -0.454251 -0.189105 1.593497 14 1 0 -1.028307 1.135101 0.496037 15 1 0 0.911869 0.583238 -1.324296 16 1 0 1.425633 -0.784123 -0.244129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416074 0.000000 3 C 2.315343 1.401984 0.000000 4 C 3.235933 2.770206 2.282723 0.000000 5 C 2.565408 2.345603 2.631435 1.392514 0.000000 6 C 2.288004 2.836230 3.318694 2.384095 1.375826 7 H 1.075661 2.178389 3.321192 4.132345 3.201572 8 H 2.214421 1.083324 2.172775 3.099582 2.462974 9 H 2.763194 2.226941 2.862746 2.157522 1.074902 10 H 2.783172 3.490243 3.653340 2.592366 2.116853 11 H 2.722485 3.419140 4.188674 3.361111 2.142027 12 H 1.073369 2.134347 2.454949 3.440459 3.103823 13 H 3.316927 2.152239 1.076246 2.717880 3.292790 14 H 2.481857 2.143531 1.073423 2.645909 3.157480 15 H 3.570093 3.431671 2.777226 1.076295 2.105673 16 H 4.101721 3.333699 2.688315 1.074684 2.171105 6 7 8 9 10 6 C 0.000000 7 H 2.686668 0.000000 8 H 3.191284 2.631117 0.000000 9 H 2.108519 3.201879 1.857350 0.000000 10 H 1.076429 3.280252 4.053696 3.057266 0.000000 11 H 1.075233 2.693532 3.575490 2.485995 1.812080 12 H 2.653666 1.816208 3.124129 3.573609 2.727212 13 H 4.222644 4.257927 2.551540 3.347987 4.591314 14 H 3.518586 3.531797 3.110023 3.650009 3.549211 15 H 2.558690 4.495779 3.976856 3.074680 2.296521 16 H 3.366063 4.994595 3.445876 2.576722 3.632719 11 12 13 14 15 11 H 0.000000 12 H 3.240366 0.000000 13 H 5.085139 3.505045 0.000000 14 H 4.455476 2.134069 1.813141 0.000000 15 H 3.599622 3.467542 3.313052 2.717066 0.000000 16 H 4.260862 4.368829 2.695344 3.202044 1.816698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840079 -1.338279 -0.262165 2 6 0 -1.243215 -0.228533 0.519634 3 6 0 -1.331799 0.924219 -0.273383 4 6 0 0.900621 1.387768 -0.162702 5 6 0 1.065001 0.188547 0.525735 6 6 0 1.411624 -0.940860 -0.179381 7 1 0 -0.861601 -2.338223 0.133684 8 1 0 -1.125393 -0.165992 1.594714 9 1 0 0.715980 0.069758 1.535432 10 1 0 1.731220 -0.837152 -1.202027 11 1 0 1.775441 -1.821598 0.318679 12 1 0 -0.959816 -1.262138 -1.326113 13 1 0 -1.766261 1.822488 0.129930 14 1 0 -1.401307 0.825717 -1.340014 15 1 0 1.247913 1.407840 -1.181228 16 1 0 0.870901 2.342127 0.330512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6048277 3.7879799 2.5022242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1292659496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.542236502 A.U. after 15 cycles Convg = 0.5808D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004841229 -0.036266220 0.018346356 2 6 -0.028897113 0.073547395 0.007162589 3 6 -0.001772717 -0.032320323 0.009663362 4 6 -0.015419017 -0.015942365 0.000259447 5 6 0.055557808 0.016066104 -0.045914975 6 6 -0.002690062 -0.010156135 0.008333126 7 1 0.005038963 -0.001978539 -0.004526919 8 1 -0.014253794 0.013465328 0.008206567 9 1 0.016224423 -0.001042313 -0.011129838 10 1 -0.002153426 -0.000222152 0.002237531 11 1 -0.006752212 0.000628921 0.006933716 12 1 0.000063421 -0.001797096 -0.001711337 13 1 0.006794141 -0.001019354 -0.005128685 14 1 -0.000075509 -0.002111296 -0.000679991 15 1 -0.000107036 0.000492500 0.003721420 16 1 -0.006716640 -0.001344454 0.004227631 ------------------------------------------------------------------- Cartesian Forces: Max 0.073547395 RMS 0.018480731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036668068 RMS 0.013322660 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20809 -0.02441 -0.00179 0.00977 0.01719 Eigenvalues --- 0.02254 0.02261 0.02438 0.02591 0.02732 Eigenvalues --- 0.02818 0.02904 0.03048 0.03311 0.05298 Eigenvalues --- 0.05814 0.06032 0.06101 0.06142 0.06839 Eigenvalues --- 0.07155 0.07542 0.07976 0.12104 0.13170 Eigenvalues --- 0.13995 0.17822 0.30328 0.35957 0.36298 Eigenvalues --- 0.38011 0.38061 0.38198 0.38242 0.38500 Eigenvalues --- 0.38750 0.38897 0.38930 0.38958 0.41078 Eigenvalues --- 0.46545 0.688261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.55594 -0.54868 -0.23209 0.22858 0.22755 R4 A13 D27 D1 D25 1 -0.22553 -0.11007 -0.10930 0.10896 -0.10830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06935 0.22755 -0.00194 -0.20809 2 R2 0.00415 -0.00185 0.00912 -0.02441 3 R3 0.00344 -0.00359 -0.02795 -0.00179 4 R4 -0.06636 -0.22553 0.00820 0.00977 5 R5 0.00002 0.00021 0.00311 0.01719 6 R6 0.56791 0.55594 0.01019 0.02254 7 R7 -0.00418 0.00189 -0.00940 0.02261 8 R8 -0.00348 0.00367 0.00007 0.02438 9 R9 -0.06605 -0.23209 -0.00030 0.02591 10 R10 -0.00347 0.00369 -0.00280 0.02732 11 R11 -0.00418 0.00200 0.00569 0.02818 12 R12 0.06260 0.22858 -0.01267 0.02904 13 R13 -0.00001 -0.00042 0.00025 0.03048 14 R14 0.00345 -0.00356 0.00283 0.03311 15 R15 0.00415 -0.00195 -0.00368 0.05298 16 R16 -0.56852 -0.54868 0.00003 0.05814 17 A1 -0.03842 -0.03293 0.00177 0.06032 18 A2 -0.02147 -0.02878 0.00202 0.06101 19 A3 -0.01965 0.00667 0.00298 0.06142 20 A4 0.00129 0.00110 0.00463 0.06839 21 A5 -0.01489 -0.01338 0.00159 0.07155 22 A6 0.01369 0.01333 -0.00041 0.07542 23 A7 -0.10622 -0.09866 0.00535 0.07976 24 A8 0.03769 0.03168 0.00009 0.12104 25 A9 0.01853 0.02684 0.00045 0.13170 26 A10 -0.03959 0.01267 -0.00604 0.13995 27 A11 -0.01639 -0.02361 0.00813 0.17822 28 A12 0.02012 -0.00619 -0.00011 0.30328 29 A13 -0.10847 -0.11007 0.00550 0.35957 30 A14 -0.02081 -0.02525 0.02314 0.36298 31 A15 -0.03263 0.02087 -0.00552 0.38011 32 A16 0.02569 0.03581 -0.00278 0.38061 33 A17 0.02716 0.02664 -0.00019 0.38198 34 A18 0.02272 -0.00824 0.00118 0.38242 35 A19 -0.00140 -0.00018 -0.00347 0.38500 36 A20 0.01551 0.00597 0.00088 0.38750 37 A21 -0.01441 -0.00550 -0.00234 0.38897 38 A22 -0.02247 -0.03329 0.00052 0.38930 39 A23 -0.02563 -0.02603 0.00252 0.38958 40 A24 -0.02312 0.00780 -0.00517 0.41078 41 A25 0.11154 0.10096 0.00180 0.46545 42 A26 0.03541 -0.01349 0.11588 0.68826 43 A27 0.01706 0.02614 0.000001000.00000 44 A28 0.10401 0.10351 0.000001000.00000 45 A29 0.01871 0.02479 0.000001000.00000 46 A30 0.03640 -0.01669 0.000001000.00000 47 D1 0.17377 0.10896 0.000001000.00000 48 D2 0.16984 0.10262 0.000001000.00000 49 D3 -0.00860 -0.01168 0.000001000.00000 50 D4 -0.01252 -0.01802 0.000001000.00000 51 D5 0.06880 0.06454 0.000001000.00000 52 D6 0.17246 0.10324 0.000001000.00000 53 D7 -0.00935 -0.01596 0.000001000.00000 54 D8 0.06533 0.06390 0.000001000.00000 55 D9 0.16899 0.10259 0.000001000.00000 56 D10 -0.01281 -0.01661 0.000001000.00000 57 D11 0.00230 -0.00022 0.000001000.00000 58 D12 -0.00569 0.00142 0.000001000.00000 59 D13 -0.00242 -0.00802 0.000001000.00000 60 D14 0.00122 0.00635 0.000001000.00000 61 D15 -0.00677 0.00799 0.000001000.00000 62 D16 -0.00350 -0.00145 0.000001000.00000 63 D17 0.00714 -0.00416 0.000001000.00000 64 D18 -0.00085 -0.00252 0.000001000.00000 65 D19 0.00242 -0.01196 0.000001000.00000 66 D20 -0.06925 -0.06354 0.000001000.00000 67 D21 -0.06581 -0.06412 0.000001000.00000 68 D22 0.00648 0.01685 0.000001000.00000 69 D23 0.00993 0.01627 0.000001000.00000 70 D24 -0.17614 -0.10772 0.000001000.00000 71 D25 -0.17269 -0.10830 0.000001000.00000 72 D26 0.00879 0.01585 0.000001000.00000 73 D27 -0.17284 -0.10930 0.000001000.00000 74 D28 0.00965 0.01802 0.000001000.00000 75 D29 -0.17197 -0.10713 0.000001000.00000 76 D30 0.06810 0.06780 0.000001000.00000 77 D31 0.06417 0.06146 0.000001000.00000 78 D32 0.00148 -0.00283 0.000001000.00000 79 D33 -0.00507 0.00169 0.000001000.00000 80 D34 -0.00350 -0.00968 0.000001000.00000 81 D35 0.00040 0.00623 0.000001000.00000 82 D36 -0.00615 0.01075 0.000001000.00000 83 D37 -0.00458 -0.00063 0.000001000.00000 84 D38 0.00790 -0.00433 0.000001000.00000 85 D39 0.00136 0.00018 0.000001000.00000 86 D40 0.00293 -0.01119 0.000001000.00000 87 D41 -0.06817 -0.06713 0.000001000.00000 88 D42 -0.06731 -0.06496 0.000001000.00000 RFO step: Lambda0=1.807259188D-05 Lambda=-4.81283979D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.06673672 RMS(Int)= 0.00365002 Iteration 2 RMS(Cart)= 0.00374500 RMS(Int)= 0.00178226 Iteration 3 RMS(Cart)= 0.00002825 RMS(Int)= 0.00178216 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00178216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67599 -0.02705 0.00000 -0.02859 -0.03049 2.64550 R2 2.03271 -0.00125 0.00000 -0.00334 -0.00334 2.02936 R3 2.02837 -0.00172 0.00000 0.00033 0.00033 2.02870 R4 2.64937 -0.01673 0.00000 -0.02883 -0.03070 2.61866 R5 2.04719 -0.01343 0.00000 -0.00812 -0.00812 2.03906 R6 4.31372 0.02387 0.00000 -0.10639 -0.10599 4.20773 R7 2.03381 -0.00100 0.00000 -0.00311 -0.00311 2.03070 R8 2.02848 -0.00196 0.00000 -0.00001 -0.00001 2.02846 R9 2.63147 -0.01993 0.00000 0.00796 0.00992 2.64139 R10 2.03390 -0.00114 0.00000 -0.00422 -0.00422 2.02968 R11 2.03086 -0.00174 0.00000 -0.00129 -0.00129 2.02957 R12 2.59993 -0.00997 0.00000 0.01973 0.02156 2.62149 R13 2.03127 -0.00813 0.00000 0.01157 0.01157 2.04283 R14 2.03416 -0.00159 0.00000 -0.00511 -0.00511 2.02905 R15 2.03190 -0.00138 0.00000 -0.00125 -0.00125 2.03064 R16 4.32370 0.02639 0.00000 -0.11528 -0.11569 4.20801 A1 2.11723 -0.00101 0.00000 0.03234 0.03112 2.14835 A2 2.04867 -0.00064 0.00000 -0.01822 -0.01688 2.03179 A3 2.01361 0.00167 0.00000 -0.00315 -0.00333 2.01029 A4 1.92844 0.03667 0.00000 0.07169 0.07435 2.00279 A5 2.16780 -0.02162 0.00000 -0.03073 -0.03189 2.13591 A6 2.11851 -0.01855 0.00000 -0.05004 -0.05149 2.06703 A7 1.64863 0.01626 0.00000 -0.01949 -0.02031 1.62832 A8 2.09416 0.00189 0.00000 0.03151 0.02973 2.12389 A9 2.08369 -0.00446 0.00000 -0.00788 -0.00673 2.07696 A10 1.77944 0.00082 0.00000 -0.03476 -0.03376 1.74567 A11 1.70131 -0.01771 0.00000 0.00975 0.00996 1.71127 A12 2.00735 0.00240 0.00000 -0.00294 -0.00330 2.00405 A13 1.53532 0.01742 0.00000 0.11042 0.11574 1.65106 A14 1.84779 -0.02168 0.00000 -0.09887 -0.10089 1.74690 A15 1.74725 0.00418 0.00000 -0.02462 -0.02746 1.71979 A16 2.03289 0.00220 0.00000 0.01541 0.01719 2.05008 A17 2.14259 -0.00612 0.00000 -0.02106 -0.02070 2.12189 A18 2.01160 0.00326 0.00000 0.00966 0.00709 2.01869 A19 2.07523 0.03314 0.00000 -0.04884 -0.05426 2.02097 A20 2.11910 -0.02039 0.00000 0.01584 0.01367 2.13276 A21 2.06292 -0.01505 0.00000 0.00273 0.00117 2.06409 A22 2.07443 -0.00202 0.00000 0.01748 0.01899 2.09342 A23 2.11794 -0.00272 0.00000 -0.02034 -0.01941 2.09854 A24 2.00262 0.00443 0.00000 0.01500 0.01196 2.01458 A25 1.69519 0.01351 0.00000 -0.00327 -0.00446 1.69073 A26 1.73944 0.00495 0.00000 -0.02963 -0.02834 1.71110 A27 1.70452 -0.01963 0.00000 0.00995 0.00986 1.71438 A28 1.48388 0.01993 0.00000 0.09969 0.10448 1.58836 A29 1.84892 -0.02062 0.00000 -0.09967 -0.10192 1.74700 A30 1.77979 0.00039 0.00000 -0.03019 -0.03253 1.74726 D1 -2.97571 -0.01429 0.00000 -0.04533 -0.04622 -3.02192 D2 0.55243 -0.00233 0.00000 -0.01238 -0.01288 0.53954 D3 -0.32949 -0.01377 0.00000 -0.02235 -0.02269 -0.35218 D4 -3.08454 -0.00181 0.00000 0.01060 0.01064 -3.07390 D5 -1.44225 0.02559 0.00000 0.01050 0.01048 -1.43176 D6 2.98127 0.01398 0.00000 0.05580 0.05662 3.03789 D7 0.32351 0.01372 0.00000 0.00885 0.00900 0.33251 D8 1.32550 0.01274 0.00000 -0.01747 -0.01791 1.30759 D9 -0.53416 0.00113 0.00000 0.02782 0.02822 -0.50595 D10 3.09126 0.00087 0.00000 -0.01913 -0.01940 3.07186 D11 0.08857 -0.00766 0.00000 -0.05769 -0.05416 0.03441 D12 2.13027 -0.00239 0.00000 -0.01873 -0.01960 2.11067 D13 -2.05706 -0.00503 0.00000 -0.05536 -0.05365 -2.11071 D14 2.21672 -0.00064 0.00000 -0.03831 -0.03569 2.18103 D15 -2.02477 0.00462 0.00000 0.00065 -0.00113 -2.02590 D16 0.07109 0.00198 0.00000 -0.03598 -0.03519 0.03590 D17 -2.01352 -0.00335 0.00000 -0.04741 -0.04485 -2.05837 D18 0.02818 0.00192 0.00000 -0.00845 -0.01029 0.01789 D19 2.12404 -0.00072 0.00000 -0.04507 -0.04434 2.07969 D20 1.65316 -0.02962 0.00000 -0.16447 -0.16159 1.49158 D21 -1.24131 -0.01696 0.00000 -0.02293 -0.02111 -1.26242 D22 -0.20980 -0.01440 0.00000 -0.11143 -0.11167 -0.32147 D23 -3.10427 -0.00174 0.00000 0.03010 0.02881 -3.07546 D24 -2.87210 -0.01387 0.00000 -0.12405 -0.12256 -2.99465 D25 0.51662 -0.00122 0.00000 0.01748 0.01792 0.53454 D26 0.20396 0.01398 0.00000 0.09925 0.09880 0.30275 D27 2.88368 0.01437 0.00000 0.13331 0.13147 3.01515 D28 3.10641 0.00067 0.00000 -0.03553 -0.03369 3.07272 D29 -0.49705 0.00106 0.00000 -0.00146 -0.00102 -0.49807 D30 1.45910 -0.02899 0.00000 -0.01714 -0.01786 1.44124 D31 -1.29595 -0.01703 0.00000 0.01581 0.01547 -1.28048 D32 -0.05149 0.00259 0.00000 0.07828 0.07482 0.02333 D33 -2.12171 0.00033 0.00000 0.03802 0.03881 -2.08290 D34 2.06073 0.00371 0.00000 0.07615 0.07410 2.13483 D35 -2.20767 -0.00153 0.00000 0.05311 0.05077 -2.15690 D36 2.00530 -0.00380 0.00000 0.01286 0.01476 2.02005 D37 -0.09545 -0.00041 0.00000 0.05098 0.05004 -0.04541 D38 2.02506 0.00068 0.00000 0.06091 0.05851 2.08358 D39 -0.04515 -0.00159 0.00000 0.02065 0.02250 -0.02265 D40 -2.14590 0.00180 0.00000 0.05878 0.05779 -2.08811 D41 -1.63675 0.02677 0.00000 0.15753 0.15463 -1.48212 D42 1.26570 0.01347 0.00000 0.02276 0.02214 1.28784 Item Value Threshold Converged? Maximum Force 0.036668 0.000450 NO RMS Force 0.013323 0.000300 NO Maximum Displacement 0.212391 0.001800 NO RMS Displacement 0.067980 0.001200 NO Predicted change in Energy=-2.391485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555548 -0.150268 -0.997340 2 6 0 -1.876170 -0.719156 0.086468 3 6 0 -0.925424 0.102195 0.671044 4 6 0 0.623197 -0.391256 -0.850859 5 6 0 -0.214987 -1.223946 -1.597734 6 6 0 -1.011393 -0.590109 -2.540286 7 1 0 -3.389643 -0.623770 -1.480378 8 1 0 -1.780417 -1.786500 0.212577 9 1 0 -0.515016 -2.202042 -1.248565 10 1 0 -0.774078 0.407450 -2.858788 11 1 0 -1.595540 -1.168660 -3.232205 12 1 0 -2.537592 0.921108 -1.063083 13 1 0 -0.405486 -0.184673 1.566664 14 1 0 -0.974575 1.160400 0.497814 15 1 0 0.822716 0.589320 -1.241081 16 1 0 1.371807 -0.791126 -0.192707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399938 0.000000 3 C 2.346177 1.385737 0.000000 4 C 3.191231 2.689413 2.226637 0.000000 5 C 2.644142 2.418859 2.722265 1.397765 0.000000 6 C 2.226782 2.768453 3.286232 2.359151 1.387234 7 H 1.073893 2.180529 3.350824 4.068568 3.233021 8 H 2.177609 1.079025 2.123294 2.975730 2.458509 9 H 2.904593 2.415368 3.027019 2.175464 1.081022 10 H 2.636224 3.340417 3.546238 2.573342 2.136421 11 H 2.636923 3.360714 4.159265 3.346336 2.140206 12 H 1.073541 2.109363 2.505375 3.428983 3.206494 13 H 3.346351 2.153965 1.074600 2.635391 3.336135 14 H 2.540238 2.124808 1.073416 2.603734 3.263955 15 H 3.466853 3.280013 2.636192 1.074063 2.119425 16 H 4.059834 3.260748 2.611773 1.074001 2.163180 6 7 8 9 10 6 C 0.000000 7 H 2.603961 0.000000 8 H 3.098549 2.609147 0.000000 9 H 2.124444 3.287577 1.977082 0.000000 10 H 1.073725 3.131231 3.906331 3.077236 0.000000 11 H 1.074570 2.566049 3.504630 2.483997 1.816139 12 H 2.606758 1.812946 3.087356 3.725491 2.568732 13 H 4.171156 4.287478 2.507955 3.465154 4.480078 14 H 3.506521 3.595700 3.068381 3.816680 3.445854 15 H 2.538295 4.390082 3.812342 3.095365 2.280308 16 H 3.351295 4.935333 3.330397 2.581786 3.626210 11 12 13 14 15 11 H 0.000000 12 H 3.155896 0.000000 13 H 5.041191 3.561488 0.000000 14 H 4.441076 2.221864 1.809841 0.000000 15 H 3.592079 3.381337 3.160851 2.565179 0.000000 16 H 4.264532 4.355766 2.573313 3.129022 1.818302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702744 -1.423879 -0.211070 2 6 0 -1.185825 -0.328878 0.515177 3 6 0 -1.420325 0.809693 -0.239100 4 6 0 0.716447 1.434374 -0.195628 5 6 0 1.145065 0.317412 0.527165 6 6 0 1.438140 -0.811500 -0.223888 7 1 0 -0.576848 -2.401150 0.215939 8 1 0 -1.014036 -0.216955 1.574543 9 1 0 0.920748 0.189809 1.576931 10 1 0 1.602523 -0.723912 -1.281334 11 1 0 1.883063 -1.671263 0.242539 12 1 0 -0.873695 -1.407003 -1.270778 13 1 0 -1.879281 1.683605 0.185636 14 1 0 -1.527935 0.716111 -1.303000 15 1 0 0.928171 1.454154 -1.248430 16 1 0 0.592733 2.393269 0.272019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941284 3.8591228 2.5292037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8607365112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.562908651 A.U. after 15 cycles Convg = 0.3589D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001768896 -0.020810946 0.010588580 2 6 -0.025427967 0.046369780 0.009193679 3 6 0.002189853 -0.017823562 0.001585161 4 6 -0.008534081 -0.025586686 0.000904255 5 6 0.035809043 0.034099192 -0.033068273 6 6 -0.005215781 -0.020387095 0.011101228 7 1 0.003224482 -0.003441694 -0.000298479 8 1 -0.014464467 0.007471663 0.007158052 9 1 0.015751153 0.002580456 -0.009846299 10 1 0.001005304 -0.000655671 0.000713259 11 1 -0.004277271 0.001286926 0.003206326 12 1 -0.001482058 0.000097821 -0.002108936 13 1 0.002832706 -0.002824489 -0.003437000 14 1 -0.000503999 -0.000037114 0.000220960 15 1 0.000724389 -0.000090285 0.001307370 16 1 -0.003400203 -0.000248297 0.002780117 ------------------------------------------------------------------- Cartesian Forces: Max 0.046369780 RMS 0.013969027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025626852 RMS 0.010218585 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20804 -0.00925 0.00572 0.01004 0.01797 Eigenvalues --- 0.02256 0.02273 0.02459 0.02594 0.02718 Eigenvalues --- 0.02818 0.03024 0.03121 0.04006 0.05322 Eigenvalues --- 0.05796 0.06023 0.06092 0.06280 0.06976 Eigenvalues --- 0.07098 0.07541 0.08204 0.11824 0.12893 Eigenvalues --- 0.14234 0.17709 0.30241 0.35971 0.36224 Eigenvalues --- 0.38022 0.38064 0.38197 0.38243 0.38499 Eigenvalues --- 0.38751 0.38903 0.38930 0.38960 0.41154 Eigenvalues --- 0.46427 0.691331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R1 R12 1 0.55900 -0.55325 -0.23208 0.22810 0.22810 R4 D1 D24 D27 D25 1 -0.22580 0.10843 -0.10700 -0.10670 -0.10604 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06840 0.22810 -0.00042 -0.20804 2 R2 0.00416 -0.00186 0.01590 -0.00925 3 R3 0.00345 -0.00356 0.01678 0.00572 4 R4 -0.06484 -0.22580 0.01004 0.01004 5 R5 0.00000 0.00021 0.00204 0.01797 6 R6 0.56969 0.55900 -0.00097 0.02256 7 R7 -0.00417 0.00187 -0.00983 0.02273 8 R8 -0.00346 0.00370 -0.00197 0.02459 9 R9 -0.06743 -0.23208 0.00017 0.02594 10 R10 -0.00346 0.00367 -0.00106 0.02718 11 R11 -0.00417 0.00200 0.00162 0.02818 12 R12 0.06377 0.22810 0.00131 0.03024 13 R13 0.00000 -0.00043 0.00974 0.03121 14 R14 0.00345 -0.00357 0.01285 0.04006 15 R15 0.00416 -0.00194 -0.00404 0.05322 16 R16 -0.56982 -0.55325 0.00000 0.05796 17 A1 -0.03481 -0.03086 -0.00116 0.06023 18 A2 -0.02153 -0.02808 0.00182 0.06092 19 A3 -0.01844 0.00755 0.00271 0.06280 20 A4 0.00132 0.00092 0.00417 0.06976 21 A5 -0.01460 -0.01245 0.00159 0.07098 22 A6 0.01364 0.01259 -0.00009 0.07541 23 A7 -0.10424 -0.09518 -0.00475 0.08204 24 A8 0.03237 0.02881 0.00029 0.11824 25 A9 0.01704 0.02475 0.00098 0.12893 26 A10 -0.03859 0.01087 -0.00025 0.14234 27 A11 -0.01618 -0.02267 0.00376 0.17709 28 A12 0.01815 -0.00757 0.00112 0.30241 29 A13 -0.10932 -0.10595 0.00380 0.35971 30 A14 -0.01793 -0.02476 0.01684 0.36224 31 A15 -0.03569 0.01624 0.00368 0.38022 32 A16 0.02307 0.03384 0.00258 0.38064 33 A17 0.03200 0.02677 -0.00015 0.38197 34 A18 0.01970 -0.00785 -0.00005 0.38243 35 A19 -0.00131 -0.00013 -0.00135 0.38499 36 A20 0.01500 0.00567 -0.00011 0.38751 37 A21 -0.01408 -0.00542 -0.00052 0.38903 38 A22 -0.01845 -0.03021 0.00021 0.38930 39 A23 -0.02908 -0.02540 0.00204 0.38960 40 A24 -0.01931 0.00820 0.00125 0.41154 41 A25 0.10983 0.09855 0.00139 0.46427 42 A26 0.03392 -0.01244 0.08813 0.69133 43 A27 0.01807 0.02576 0.000001000.00000 44 A28 0.10387 0.10017 0.000001000.00000 45 A29 0.01598 0.02292 0.000001000.00000 46 A30 0.03999 -0.01212 0.000001000.00000 47 D1 0.17539 0.10843 0.000001000.00000 48 D2 0.17085 0.10239 0.000001000.00000 49 D3 -0.00786 -0.01227 0.000001000.00000 50 D4 -0.01240 -0.01831 0.000001000.00000 51 D5 0.06601 0.06027 0.000001000.00000 52 D6 0.17302 0.10308 0.000001000.00000 53 D7 -0.00990 -0.01663 0.000001000.00000 54 D8 0.06326 0.05977 0.000001000.00000 55 D9 0.17026 0.10257 0.000001000.00000 56 D10 -0.01266 -0.01713 0.000001000.00000 57 D11 0.00003 -0.00284 0.000001000.00000 58 D12 -0.00664 0.00115 0.000001000.00000 59 D13 -0.00079 -0.00907 0.000001000.00000 60 D14 0.00050 0.00528 0.000001000.00000 61 D15 -0.00617 0.00927 0.000001000.00000 62 D16 -0.00032 -0.00096 0.000001000.00000 63 D17 0.00548 -0.00607 0.000001000.00000 64 D18 -0.00119 -0.00208 0.000001000.00000 65 D19 0.00466 -0.01230 0.000001000.00000 66 D20 -0.06865 -0.06362 0.000001000.00000 67 D21 -0.06414 -0.06266 0.000001000.00000 68 D22 0.00773 0.01645 0.000001000.00000 69 D23 0.01224 0.01741 0.000001000.00000 70 D24 -0.17510 -0.10700 0.000001000.00000 71 D25 -0.17059 -0.10604 0.000001000.00000 72 D26 0.00997 0.01737 0.000001000.00000 73 D27 -0.17239 -0.10670 0.000001000.00000 74 D28 0.01230 0.01898 0.000001000.00000 75 D29 -0.17006 -0.10509 0.000001000.00000 76 D30 0.06660 0.06338 0.000001000.00000 77 D31 0.06207 0.05734 0.000001000.00000 78 D32 0.00052 -0.00391 0.000001000.00000 79 D33 -0.00519 0.00234 0.000001000.00000 80 D34 -0.00145 -0.00957 0.000001000.00000 81 D35 0.00022 0.00596 0.000001000.00000 82 D36 -0.00549 0.01221 0.000001000.00000 83 D37 -0.00175 0.00030 0.000001000.00000 84 D38 0.00719 -0.00493 0.000001000.00000 85 D39 0.00148 0.00132 0.000001000.00000 86 D40 0.00521 -0.01059 0.000001000.00000 87 D41 -0.06759 -0.06439 0.000001000.00000 88 D42 -0.06527 -0.06278 0.000001000.00000 RFO step: Lambda0=8.411807525D-07 Lambda=-3.60700229D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.06924671 RMS(Int)= 0.00260476 Iteration 2 RMS(Cart)= 0.00305739 RMS(Int)= 0.00107691 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00107690 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64550 -0.01791 0.00000 -0.01195 -0.01114 2.63436 R2 2.02936 -0.00085 0.00000 0.00006 0.00006 2.02942 R3 2.02870 0.00020 0.00000 -0.00060 -0.00060 2.02810 R4 2.61866 -0.00784 0.00000 0.03292 0.03391 2.65257 R5 2.03906 -0.00784 0.00000 0.00516 0.00516 2.04422 R6 4.20773 0.01989 0.00000 -0.13966 -0.13913 4.06861 R7 2.03070 -0.00074 0.00000 -0.00148 -0.00148 2.02921 R8 2.02846 -0.00005 0.00000 -0.00061 -0.00061 2.02785 R9 2.64139 -0.01888 0.00000 -0.02893 -0.02980 2.61159 R10 2.02968 -0.00042 0.00000 0.00005 0.00005 2.02973 R11 2.02957 -0.00057 0.00000 -0.00017 -0.00017 2.02939 R12 2.62149 -0.01161 0.00000 0.01230 0.01133 2.63282 R13 2.04283 -0.00989 0.00000 -0.00086 -0.00086 2.04198 R14 2.02905 -0.00060 0.00000 0.00025 0.00025 2.02930 R15 2.03064 -0.00043 0.00000 -0.00162 -0.00162 2.02903 R16 4.20801 0.01993 0.00000 -0.14037 -0.14089 4.06712 A1 2.14835 -0.00449 0.00000 -0.01535 -0.01512 2.13324 A2 2.03179 0.00270 0.00000 0.03037 0.03024 2.06204 A3 2.01029 0.00118 0.00000 -0.00605 -0.00649 2.00379 A4 2.00279 0.02343 0.00000 -0.02737 -0.02997 1.97282 A5 2.13591 -0.01583 0.00000 -0.04903 -0.04871 2.08720 A6 2.06703 -0.01007 0.00000 0.03797 0.03527 2.10229 A7 1.62832 0.01398 0.00000 0.12207 0.12304 1.75136 A8 2.12389 -0.00093 0.00000 0.01454 0.01564 2.13954 A9 2.07696 -0.00233 0.00000 -0.02715 -0.02630 2.05066 A10 1.74567 0.00142 0.00000 -0.04969 -0.05260 1.69308 A11 1.71127 -0.01405 0.00000 -0.05632 -0.05526 1.65601 A12 2.00405 0.00228 0.00000 0.00339 0.00111 2.00517 A13 1.65106 0.01009 0.00000 -0.01648 -0.01794 1.63312 A14 1.74690 -0.01606 0.00000 -0.01682 -0.01583 1.73107 A15 1.71979 0.00619 0.00000 0.00133 0.00162 1.72140 A16 2.05008 0.00134 0.00000 0.02997 0.03053 2.08060 A17 2.12189 -0.00296 0.00000 -0.01189 -0.01251 2.10938 A18 2.01869 0.00116 0.00000 -0.00362 -0.00392 2.01477 A19 2.02097 0.02563 0.00000 0.02523 0.02604 2.04701 A20 2.13276 -0.01688 0.00000 -0.06631 -0.06728 2.06549 A21 2.06409 -0.01120 0.00000 0.02099 0.01970 2.08379 A22 2.09342 -0.00367 0.00000 -0.02683 -0.02609 2.06733 A23 2.09854 0.00053 0.00000 0.01720 0.01754 2.11608 A24 2.01458 0.00219 0.00000 0.00474 0.00388 2.01846 A25 1.69073 0.00858 0.00000 0.03559 0.03695 1.72768 A26 1.71110 0.00699 0.00000 0.00089 0.00064 1.71174 A27 1.71438 -0.01539 0.00000 -0.06009 -0.06088 1.65350 A28 1.58836 0.01558 0.00000 0.07044 0.06916 1.65752 A29 1.74700 -0.01501 0.00000 -0.01523 -0.01500 1.73200 A30 1.74726 0.00112 0.00000 -0.04558 -0.04497 1.70229 D1 -3.02192 -0.01004 0.00000 -0.09700 -0.09535 -3.11727 D2 0.53954 -0.00198 0.00000 -0.00788 -0.00932 0.53022 D3 -0.35218 -0.01104 0.00000 -0.07635 -0.07511 -0.42729 D4 -3.07390 -0.00298 0.00000 0.01277 0.01092 -3.06298 D5 -1.43176 0.02016 0.00000 0.10236 0.10303 -1.32873 D6 3.03789 0.00956 0.00000 0.07924 0.07877 3.11666 D7 0.33251 0.01159 0.00000 0.10308 0.10331 0.43582 D8 1.30759 0.01052 0.00000 -0.00455 -0.00548 1.30210 D9 -0.50595 -0.00007 0.00000 -0.02767 -0.02974 -0.53569 D10 3.07186 0.00195 0.00000 -0.00383 -0.00521 3.06665 D11 0.03441 -0.00243 0.00000 -0.02157 -0.02288 0.01154 D12 2.11067 -0.00160 0.00000 0.00211 0.00150 2.11217 D13 -2.11071 -0.00290 0.00000 -0.00578 -0.00630 -2.11701 D14 2.18103 0.00034 0.00000 0.01460 0.01272 2.19374 D15 -2.02590 0.00117 0.00000 0.03828 0.03710 -1.98881 D16 0.03590 -0.00013 0.00000 0.03039 0.02930 0.06520 D17 -2.05837 -0.00072 0.00000 -0.00949 -0.00908 -2.06745 D18 0.01789 0.00010 0.00000 0.01419 0.01530 0.03319 D19 2.07969 -0.00120 0.00000 0.00629 0.00750 2.08720 D20 1.49158 -0.02417 0.00000 -0.06304 -0.06249 1.42909 D21 -1.26242 -0.01533 0.00000 -0.01206 -0.01232 -1.27474 D22 -0.32147 -0.01163 0.00000 -0.04093 -0.04009 -0.36156 D23 -3.07546 -0.00280 0.00000 0.01005 0.01008 -3.06539 D24 -2.99465 -0.01088 0.00000 -0.07481 -0.07460 -3.06926 D25 0.53454 -0.00204 0.00000 -0.02383 -0.02443 0.51010 D26 0.30275 0.01213 0.00000 0.06597 0.06662 0.36937 D27 3.01515 0.01012 0.00000 0.05410 0.05521 3.07036 D28 3.07272 0.00190 0.00000 -0.00336 -0.00427 3.06845 D29 -0.49807 -0.00011 0.00000 -0.01524 -0.01569 -0.51375 D30 1.44124 -0.02336 0.00000 -0.11866 -0.11727 1.32397 D31 -1.28048 -0.01530 0.00000 -0.02954 -0.03124 -1.31172 D32 0.02333 -0.00344 0.00000 -0.06055 -0.05870 -0.03537 D33 -2.08290 -0.00118 0.00000 -0.04649 -0.04524 -2.12814 D34 2.13483 0.00064 0.00000 -0.03336 -0.03294 2.10189 D35 -2.15690 -0.00270 0.00000 -0.05393 -0.05301 -2.20991 D36 2.02005 -0.00043 0.00000 -0.03987 -0.03956 1.98050 D37 -0.04541 0.00139 0.00000 -0.02674 -0.02726 -0.07266 D38 2.08358 -0.00198 0.00000 -0.03390 -0.03337 2.05020 D39 -0.02265 0.00028 0.00000 -0.01984 -0.01992 -0.04257 D40 -2.08811 0.00210 0.00000 -0.00671 -0.00762 -2.09573 D41 -1.48212 0.02087 0.00000 0.04573 0.04826 -1.43386 D42 1.28784 0.01064 0.00000 -0.02361 -0.02263 1.26521 Item Value Threshold Converged? Maximum Force 0.025627 0.000450 NO RMS Force 0.010219 0.000300 NO Maximum Displacement 0.287380 0.001800 NO RMS Displacement 0.068971 0.001200 NO Predicted change in Energy=-1.562598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555340 -0.150578 -1.014803 2 6 0 -1.945127 -0.725438 0.098991 3 6 0 -0.895805 0.052400 0.613002 4 6 0 0.639780 -0.362610 -0.837934 5 6 0 -0.172230 -1.192274 -1.587738 6 6 0 -1.047324 -0.586901 -2.487080 7 1 0 -3.389000 -0.610066 -1.511991 8 1 0 -1.932492 -1.801914 0.204989 9 1 0 -0.408693 -2.170635 -1.194644 10 1 0 -0.832735 0.412730 -2.815501 11 1 0 -1.660000 -1.171525 -3.147163 12 1 0 -2.490652 0.913994 -1.134436 13 1 0 -0.335299 -0.234825 1.482721 14 1 0 -0.920902 1.107719 0.420121 15 1 0 0.826357 0.637964 -1.181021 16 1 0 1.381315 -0.769072 -0.175972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394045 0.000000 3 C 2.333454 1.403679 0.000000 4 C 3.207029 2.773304 2.153014 0.000000 5 C 2.663193 2.491216 2.629835 1.381995 0.000000 6 C 2.152229 2.740986 3.168938 2.369875 1.393227 7 H 1.073925 2.166412 3.342226 4.092268 3.269910 8 H 2.145401 1.081756 2.163256 3.126638 2.585354 9 H 2.953146 2.474412 2.906329 2.120258 1.080569 10 H 2.554838 3.320709 3.447963 2.584613 2.125960 11 H 2.528027 3.289043 4.027508 3.357956 2.155387 12 H 1.073224 2.122893 2.517820 3.393705 3.164953 13 H 3.342650 2.178751 1.073814 2.520425 3.220406 14 H 2.512709 2.124294 1.073094 2.486020 3.143561 15 H 3.476393 3.343415 2.554848 1.074089 2.124233 16 H 4.072275 3.338072 2.546089 1.073908 2.141421 6 7 8 9 10 6 C 0.000000 7 H 2.536687 0.000000 8 H 3.083344 2.547535 0.000000 9 H 2.141601 3.379100 2.101640 0.000000 10 H 1.073859 3.046267 3.903521 3.079085 0.000000 11 H 1.073715 2.445090 3.421777 2.525138 1.817753 12 H 2.483048 1.808960 3.079246 3.721978 2.413697 13 H 4.048487 4.293506 2.576702 3.304698 4.375098 14 H 3.367423 3.574262 3.087971 3.690180 3.310594 15 H 2.591672 4.408669 3.935134 3.068186 2.339838 16 H 3.357483 4.956423 3.491877 2.491224 3.642223 11 12 13 14 15 11 H 0.000000 12 H 3.015036 0.000000 13 H 4.905920 3.579782 0.000000 14 H 4.297293 2.217722 1.809551 0.000000 15 H 3.649922 3.328801 3.034259 2.416039 0.000000 16 H 4.270777 4.329375 2.446108 3.029500 1.815999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280477 0.931124 -0.239532 2 6 0 1.271691 -0.251826 0.497973 3 6 0 0.789417 -1.350059 -0.231145 4 6 0 -1.323857 -0.939848 -0.195549 5 6 0 -1.172381 0.229789 0.524808 6 6 0 -0.824410 1.376778 -0.185412 7 1 0 1.641251 1.857105 0.167551 8 1 0 1.149956 -0.210717 1.572071 9 1 0 -0.919140 0.157701 1.572806 10 1 0 -1.021870 1.404703 -1.240590 11 1 0 -0.753623 2.332079 0.299619 12 1 0 1.328651 0.860404 -1.309339 13 1 0 0.737605 -2.340208 0.181161 14 1 0 0.872271 -1.309833 -1.300279 15 1 0 -1.505569 -0.884562 -1.252712 16 1 0 -1.655158 -1.842425 0.282857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5850878 3.9663676 2.5635329 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9182840812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.574177759 A.U. after 15 cycles Convg = 0.3618D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002593853 -0.017700575 0.002385851 2 6 -0.000814511 0.043617543 0.004640188 3 6 -0.006695021 -0.021168718 0.005126956 4 6 -0.004998468 -0.014777914 0.006626883 5 6 0.018034291 0.024074232 -0.032180532 6 6 -0.000037665 -0.019048271 0.011689343 7 1 0.001057781 -0.002025657 0.000692522 8 1 -0.009405396 0.009373500 0.009954489 9 1 0.010551383 0.000833773 -0.012855433 10 1 0.000680249 -0.000535668 -0.001401238 11 1 -0.000117900 -0.000606366 0.001339757 12 1 -0.002524947 0.000455084 0.001468998 13 1 -0.001462176 -0.002414491 -0.000332056 14 1 -0.000881447 0.000714371 0.002411386 15 1 0.001024489 -0.000724170 -0.001059151 16 1 -0.001816810 -0.000066674 0.001492036 ------------------------------------------------------------------- Cartesian Forces: Max 0.043617543 RMS 0.011265951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021317626 RMS 0.008119114 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20792 0.00353 0.00926 0.01166 0.01867 Eigenvalues --- 0.02239 0.02252 0.02493 0.02636 0.02747 Eigenvalues --- 0.02832 0.02996 0.03867 0.04372 0.05594 Eigenvalues --- 0.05771 0.06067 0.06258 0.06617 0.06913 Eigenvalues --- 0.07067 0.07840 0.09127 0.11382 0.13273 Eigenvalues --- 0.14234 0.17185 0.30071 0.35969 0.36149 Eigenvalues --- 0.38048 0.38196 0.38240 0.38486 0.38530 Eigenvalues --- 0.38750 0.38904 0.38929 0.39316 0.41154 Eigenvalues --- 0.46281 0.691651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R9 R4 1 0.56144 -0.55848 0.23025 -0.23023 -0.22719 R1 D27 D24 D25 D1 1 0.22584 -0.10667 -0.10482 -0.10470 0.10461 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06639 0.22584 0.00022 -0.20792 2 R2 0.00417 -0.00185 -0.00970 0.00353 3 R3 0.00346 -0.00357 -0.00118 0.00926 4 R4 -0.06778 -0.22719 -0.01324 0.01166 5 R5 0.00000 0.00032 0.00032 0.01867 6 R6 0.57121 0.56144 0.00690 0.02239 7 R7 -0.00417 0.00186 0.00273 0.02252 8 R8 -0.00346 0.00366 -0.00058 0.02493 9 R9 -0.06434 -0.23023 0.00096 0.02636 10 R10 -0.00346 0.00368 0.00106 0.02747 11 R11 -0.00417 0.00199 -0.00094 0.02832 12 R12 0.06581 0.23025 -0.00015 0.02996 13 R13 0.00000 -0.00044 0.00461 0.03867 14 R14 0.00346 -0.00355 -0.01293 0.04372 15 R15 0.00417 -0.00196 -0.00013 0.05594 16 R16 -0.57116 -0.55848 0.00006 0.05771 17 A1 -0.03659 -0.03117 0.00134 0.06067 18 A2 -0.01743 -0.02426 0.00145 0.06258 19 A3 -0.01648 0.00764 0.00396 0.06617 20 A4 -0.00055 -0.00055 0.00203 0.06913 21 A5 -0.01280 -0.01134 0.00119 0.07067 22 A6 0.01318 0.01218 -0.00228 0.07840 23 A7 -0.10818 -0.09435 -0.00502 0.09127 24 A8 0.03688 0.02954 -0.00102 0.11382 25 A9 0.01916 0.02660 -0.00487 0.13273 26 A10 -0.03628 0.00914 -0.00324 0.14234 27 A11 -0.01601 -0.02392 0.00381 0.17185 28 A12 0.01640 -0.00733 0.00055 0.30071 29 A13 -0.10441 -0.09930 0.00486 0.35969 30 A14 -0.01631 -0.02265 0.01259 0.36149 31 A15 -0.03938 0.01108 -0.00007 0.38048 32 A16 0.01982 0.03073 -0.00005 0.38196 33 A17 0.02952 0.02517 -0.00009 0.38240 34 A18 0.01852 -0.00831 -0.00230 0.38486 35 A19 0.00048 0.00096 0.00354 0.38530 36 A20 0.01405 0.00419 0.00042 0.38750 37 A21 -0.01436 -0.00469 0.00003 0.38904 38 A22 -0.02156 -0.03291 -0.00006 0.38929 39 A23 -0.02972 -0.02419 0.00615 0.39316 40 A24 -0.01831 0.00817 -0.00187 0.41154 41 A25 0.10596 0.09228 0.00280 0.46281 42 A26 0.03796 -0.00671 0.07020 0.69165 43 A27 0.01576 0.02323 0.000001000.00000 44 A28 0.10672 0.10064 0.000001000.00000 45 A29 0.01672 0.02388 0.000001000.00000 46 A30 0.03778 -0.01184 0.000001000.00000 47 D1 0.17299 0.10461 0.000001000.00000 48 D2 0.16913 0.10018 0.000001000.00000 49 D3 -0.00977 -0.01458 0.000001000.00000 50 D4 -0.01363 -0.01902 0.000001000.00000 51 D5 0.06519 0.05893 0.000001000.00000 52 D6 0.17389 0.10407 0.000001000.00000 53 D7 -0.00917 -0.01466 0.000001000.00000 54 D8 0.06068 0.05580 0.000001000.00000 55 D9 0.16938 0.10094 0.000001000.00000 56 D10 -0.01367 -0.01780 0.000001000.00000 57 D11 0.00076 -0.00304 0.000001000.00000 58 D12 -0.00499 0.00249 0.000001000.00000 59 D13 -0.00014 -0.00908 0.000001000.00000 60 D14 -0.00167 0.00468 0.000001000.00000 61 D15 -0.00742 0.01021 0.000001000.00000 62 D16 -0.00257 -0.00137 0.000001000.00000 63 D17 0.00660 -0.00564 0.000001000.00000 64 D18 0.00085 -0.00011 0.000001000.00000 65 D19 0.00570 -0.01168 0.000001000.00000 66 D20 -0.06708 -0.06072 0.000001000.00000 67 D21 -0.06379 -0.06060 0.000001000.00000 68 D22 0.00938 0.01805 0.000001000.00000 69 D23 0.01267 0.01817 0.000001000.00000 70 D24 -0.17312 -0.10482 0.000001000.00000 71 D25 -0.16983 -0.10470 0.000001000.00000 72 D26 0.00867 0.01684 0.000001000.00000 73 D27 -0.17424 -0.10667 0.000001000.00000 74 D28 0.01276 0.01904 0.000001000.00000 75 D29 -0.17014 -0.10447 0.000001000.00000 76 D30 0.06474 0.05902 0.000001000.00000 77 D31 0.06088 0.05458 0.000001000.00000 78 D32 0.00088 -0.00353 0.000001000.00000 79 D33 -0.00549 0.00188 0.000001000.00000 80 D34 0.00009 -0.00923 0.000001000.00000 81 D35 -0.00150 0.00520 0.000001000.00000 82 D36 -0.00786 0.01060 0.000001000.00000 83 D37 -0.00229 -0.00050 0.000001000.00000 84 D38 0.00611 -0.00614 0.000001000.00000 85 D39 -0.00025 -0.00073 0.000001000.00000 86 D40 0.00532 -0.01183 0.000001000.00000 87 D41 -0.06761 -0.06175 0.000001000.00000 88 D42 -0.06352 -0.05955 0.000001000.00000 RFO step: Lambda0=2.236299194D-07 Lambda=-2.16725780D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.06112365 RMS(Int)= 0.00305790 Iteration 2 RMS(Cart)= 0.00374830 RMS(Int)= 0.00135334 Iteration 3 RMS(Cart)= 0.00001400 RMS(Int)= 0.00135330 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 -0.00801 0.00000 -0.00351 -0.00478 2.62958 R2 2.02942 -0.00028 0.00000 -0.00057 -0.00057 2.02886 R3 2.02810 0.00014 0.00000 0.00446 0.00446 2.03256 R4 2.65257 -0.01577 0.00000 -0.03151 -0.03305 2.61952 R5 2.04422 -0.00846 0.00000 0.00033 0.00033 2.04456 R6 4.06861 0.01862 0.00000 -0.14589 -0.14571 3.92289 R7 2.02921 -0.00039 0.00000 -0.00023 -0.00023 2.02898 R8 2.02785 0.00029 0.00000 0.00454 0.00454 2.03240 R9 2.61159 -0.00539 0.00000 0.01950 0.02111 2.63270 R10 2.02973 -0.00016 0.00000 0.00032 0.00032 2.03005 R11 2.02939 -0.00031 0.00000 -0.00019 -0.00019 2.02921 R12 2.63282 -0.01414 0.00000 -0.01412 -0.01292 2.61990 R13 2.04198 -0.00774 0.00000 0.00423 0.00423 2.04621 R14 2.02930 0.00007 0.00000 0.00094 0.00094 2.03024 R15 2.02903 -0.00043 0.00000 0.00055 0.00055 2.02958 R16 4.06712 0.01790 0.00000 -0.14782 -0.14799 3.91913 A1 2.13324 -0.00104 0.00000 -0.00824 -0.01014 2.12309 A2 2.06204 -0.00155 0.00000 -0.02555 -0.02517 2.03687 A3 2.00379 0.00100 0.00000 0.00383 0.00287 2.00667 A4 1.97282 0.02132 0.00000 0.04736 0.04959 2.02242 A5 2.08720 -0.01076 0.00000 -0.02354 -0.02467 2.06253 A6 2.10229 -0.01156 0.00000 -0.04099 -0.04261 2.05968 A7 1.75136 0.00500 0.00000 0.00240 -0.00076 1.75060 A8 2.13954 -0.00269 0.00000 -0.01810 -0.01920 2.12033 A9 2.05066 0.00032 0.00000 -0.00813 -0.00700 2.04366 A10 1.69308 0.00724 0.00000 0.03076 0.03250 1.72558 A11 1.65601 -0.00944 0.00000 0.02150 0.02228 1.67829 A12 2.00517 0.00084 0.00000 0.00270 0.00151 2.00668 A13 1.63312 0.01034 0.00000 0.12659 0.12773 1.76085 A14 1.73107 -0.01134 0.00000 -0.06377 -0.06344 1.66764 A15 1.72140 0.00351 0.00000 -0.01876 -0.02055 1.70085 A16 2.08060 -0.00104 0.00000 -0.01440 -0.01409 2.06652 A17 2.10938 -0.00141 0.00000 -0.00513 -0.00553 2.10385 A18 2.01477 0.00118 0.00000 -0.00078 -0.00224 2.01253 A19 2.04701 0.01971 0.00000 -0.02263 -0.02785 2.01917 A20 2.06549 -0.00988 0.00000 0.00078 -0.00040 2.06509 A21 2.08379 -0.01149 0.00000 -0.02454 -0.02484 2.05896 A22 2.06733 0.00098 0.00000 0.00655 0.00637 2.07370 A23 2.11608 -0.00317 0.00000 -0.01642 -0.01691 2.09917 A24 2.01846 0.00081 0.00000 -0.00677 -0.00712 2.01134 A25 1.72768 0.00701 0.00000 0.03969 0.03751 1.76519 A26 1.71174 0.00425 0.00000 0.00319 0.00535 1.71709 A27 1.65350 -0.00825 0.00000 0.02602 0.02626 1.67976 A28 1.65752 0.00838 0.00000 0.08936 0.09038 1.74790 A29 1.73200 -0.01225 0.00000 -0.06266 -0.06296 1.66904 A30 1.70229 0.00655 0.00000 0.00861 0.00795 1.71024 D1 -3.11727 -0.00492 0.00000 -0.02626 -0.02817 3.13774 D2 0.53022 -0.00009 0.00000 0.01779 0.01705 0.54727 D3 -0.42729 -0.00870 0.00000 -0.10149 -0.10191 -0.52920 D4 -3.06298 -0.00388 0.00000 -0.05744 -0.05669 -3.11967 D5 -1.32873 0.01694 0.00000 0.06790 0.06860 -1.26013 D6 3.11666 0.00537 0.00000 0.03459 0.03608 -3.13045 D7 0.43582 0.00888 0.00000 0.09193 0.09203 0.52785 D8 1.30210 0.01244 0.00000 0.02936 0.02917 1.33127 D9 -0.53569 0.00087 0.00000 -0.00395 -0.00336 -0.53905 D10 3.06665 0.00438 0.00000 0.05339 0.05259 3.11925 D11 0.01154 -0.00014 0.00000 -0.01455 -0.01140 0.00014 D12 2.11217 -0.00079 0.00000 -0.01163 -0.01145 2.10073 D13 -2.11701 -0.00154 0.00000 -0.03370 -0.03249 -2.14950 D14 2.19374 0.00066 0.00000 -0.02345 -0.02161 2.17213 D15 -1.98881 0.00001 0.00000 -0.02054 -0.02166 -2.01046 D16 0.06520 -0.00075 0.00000 -0.04261 -0.04270 0.02250 D17 -2.06745 0.00095 0.00000 -0.01212 -0.00981 -2.07725 D18 0.03319 0.00030 0.00000 -0.00921 -0.00985 0.02334 D19 2.08720 -0.00045 0.00000 -0.03127 -0.03090 2.05630 D20 1.42909 -0.01723 0.00000 -0.15559 -0.15496 1.27413 D21 -1.27474 -0.01044 0.00000 -0.03923 -0.03878 -1.31351 D22 -0.36156 -0.00993 0.00000 -0.15311 -0.15278 -0.51434 D23 -3.06539 -0.00314 0.00000 -0.03675 -0.03660 -3.10198 D24 -3.06926 -0.00690 0.00000 -0.09961 -0.09888 3.11505 D25 0.51010 -0.00010 0.00000 0.01675 0.01730 0.52741 D26 0.36937 0.01023 0.00000 0.14736 0.14662 0.51599 D27 3.07036 0.00691 0.00000 0.10318 0.10214 -3.11068 D28 3.06845 0.00389 0.00000 0.03631 0.03722 3.10566 D29 -0.51375 0.00058 0.00000 -0.00788 -0.00726 -0.52101 D30 1.32397 -0.01469 0.00000 -0.05510 -0.05737 1.26660 D31 -1.31172 -0.00987 0.00000 -0.01105 -0.01215 -1.32387 D32 -0.03537 0.00274 0.00000 0.04541 0.04150 0.00613 D33 -2.12814 0.00212 0.00000 0.02957 0.02871 -2.09943 D34 2.10189 0.00249 0.00000 0.04912 0.04819 2.15007 D35 -2.20991 0.00063 0.00000 0.04198 0.03935 -2.17056 D36 1.98050 0.00000 0.00000 0.02614 0.02657 2.00706 D37 -0.07266 0.00037 0.00000 0.04569 0.04604 -0.02662 D38 2.05020 0.00055 0.00000 0.03239 0.02998 2.08019 D39 -0.04257 -0.00007 0.00000 0.01655 0.01719 -0.02538 D40 -2.09573 0.00030 0.00000 0.03610 0.03667 -2.05906 D41 -1.43386 0.01936 0.00000 0.16690 0.16525 -1.26861 D42 1.26521 0.01303 0.00000 0.05585 0.05585 1.32107 Item Value Threshold Converged? Maximum Force 0.021318 0.000450 NO RMS Force 0.008119 0.000300 NO Maximum Displacement 0.262900 0.001800 NO RMS Displacement 0.061150 0.001200 NO Predicted change in Energy=-1.339778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519872 -0.152403 -1.050518 2 6 0 -1.932444 -0.656511 0.105820 3 6 0 -0.863419 0.069589 0.607299 4 6 0 0.587563 -0.380964 -0.807281 5 6 0 -0.127074 -1.220262 -1.659206 6 6 0 -1.069353 -0.598612 -2.464028 7 1 0 -3.351699 -0.642975 -1.519640 8 1 0 -1.932497 -1.728344 0.253310 9 1 0 -0.326377 -2.233592 -1.333764 10 1 0 -0.901349 0.418280 -2.767247 11 1 0 -1.681807 -1.179346 -3.128212 12 1 0 -2.488164 0.914498 -1.183158 13 1 0 -0.337442 -0.243466 1.489432 14 1 0 -0.867903 1.131017 0.433964 15 1 0 0.754062 0.635430 -1.112652 16 1 0 1.319625 -0.783372 -0.132579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391514 0.000000 3 C 2.354033 1.386188 0.000000 4 C 3.125309 2.694460 2.075906 0.000000 5 C 2.690038 2.586985 2.709791 1.393164 0.000000 6 C 2.073914 2.711530 3.149913 2.353201 1.386390 7 H 1.073626 2.157913 3.350097 4.011719 3.278864 8 H 2.128043 1.081933 2.121509 3.048112 2.678697 9 H 3.036939 2.671898 3.059540 2.131831 1.082807 10 H 2.427438 3.236177 3.392725 2.587879 2.124165 11 H 2.464504 3.285595 4.022890 3.342780 2.139357 12 H 1.075583 2.106741 2.561133 3.358512 3.218474 13 H 3.350020 2.151516 1.073691 2.479804 3.303378 14 H 2.565123 2.106225 1.075497 2.438270 3.233992 15 H 3.367965 3.220419 2.427891 1.074258 2.125727 16 H 3.997807 3.263261 2.457772 1.073810 2.148115 6 7 8 9 10 6 C 0.000000 7 H 2.470413 0.000000 8 H 3.066796 2.517044 0.000000 9 H 2.121949 3.423038 2.313807 0.000000 10 H 1.074354 2.947372 3.846430 3.068859 0.000000 11 H 1.074008 2.379861 3.434958 2.483681 1.814337 12 H 2.437859 1.812357 3.058892 3.821843 2.296422 13 H 4.036293 4.277834 2.505406 3.454151 4.344561 14 H 3.380911 3.623929 3.056459 3.839103 3.279766 15 H 2.583393 4.319402 3.830258 3.073683 2.350580 16 H 3.343202 4.874927 3.408545 2.501061 3.649406 11 12 13 14 15 11 H 0.000000 12 H 2.969450 0.000000 13 H 4.899574 3.620666 0.000000 14 H 4.323114 2.299393 1.812348 0.000000 15 H 3.645457 3.254978 2.955448 2.295299 0.000000 16 H 4.259014 4.299504 2.380816 2.961610 1.814773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810777 -1.333981 -0.202045 2 6 0 -1.274413 -0.218138 0.488062 3 6 0 -1.230325 0.982363 -0.203582 4 6 0 0.815423 1.334918 -0.205276 5 6 0 1.275625 0.217521 0.487937 6 6 0 1.232863 -0.980960 -0.207685 7 1 0 -0.799878 -2.309329 0.246564 8 1 0 -1.144159 -0.191033 1.561784 9 1 0 1.138608 0.186697 1.561598 10 1 0 1.333719 -0.962819 -1.277141 11 1 0 1.543275 -1.893413 0.266199 12 1 0 -0.933640 -1.326951 -1.270564 13 1 0 -1.556250 1.901106 0.246416 14 1 0 -1.340345 0.936188 -1.272440 15 1 0 0.917239 1.350569 -1.274584 16 1 0 0.791046 2.298645 0.267696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6078465 4.0424388 2.5808067 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9065339849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.586678414 A.U. after 14 cycles Convg = 0.6510D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004772334 -0.008022654 0.006995413 2 6 -0.003712722 0.017157674 -0.004121240 3 6 -0.002738222 -0.006820836 0.005713146 4 6 0.001622821 -0.016366507 0.001736776 5 6 0.008628562 0.023475791 -0.004134418 6 6 -0.003662481 -0.013737384 -0.001360456 7 1 -0.000026852 -0.001249348 0.001561320 8 1 -0.009176856 0.007056903 0.007882751 9 1 0.010495959 0.002292007 -0.010014220 10 1 0.001808268 -0.001193654 -0.002180430 11 1 0.000711481 0.000158817 -0.000941917 12 1 -0.002727919 -0.000306521 -0.000957675 13 1 -0.000856651 -0.001291245 -0.000036823 14 1 0.000710536 0.000109561 0.002623811 15 1 0.002574480 -0.000986425 -0.001531297 16 1 0.001121929 -0.000276176 -0.001234739 ------------------------------------------------------------------- Cartesian Forces: Max 0.023475791 RMS 0.006654925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015647194 RMS 0.005356913 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20765 0.00642 0.00928 0.01507 0.01972 Eigenvalues --- 0.02109 0.02242 0.02562 0.02711 0.02816 Eigenvalues --- 0.02825 0.02972 0.03890 0.04633 0.05579 Eigenvalues --- 0.05711 0.06062 0.06248 0.06724 0.06869 Eigenvalues --- 0.06936 0.07897 0.09155 0.10994 0.13100 Eigenvalues --- 0.14131 0.16690 0.29857 0.35888 0.36018 Eigenvalues --- 0.38047 0.38195 0.38236 0.38479 0.38560 Eigenvalues --- 0.38750 0.38905 0.38927 0.39389 0.41145 Eigenvalues --- 0.46173 0.674901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.56499 -0.56497 -0.23076 0.22909 0.22611 R4 D24 D27 D1 D25 1 -0.22571 -0.10372 -0.10227 0.10224 -0.10222 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06612 0.22611 0.00065 -0.20765 2 R2 0.00417 -0.00185 -0.00151 0.00642 3 R3 0.00346 -0.00352 0.00064 0.00928 4 R4 -0.06522 -0.22571 -0.01022 0.01507 5 R5 0.00000 0.00035 -0.00468 0.01972 6 R6 0.57390 0.56499 0.00162 0.02109 7 R7 -0.00416 0.00186 0.00001 0.02242 8 R8 -0.00345 0.00369 0.00068 0.02562 9 R9 -0.06614 -0.23076 0.00011 0.02711 10 R10 -0.00345 0.00365 0.00187 0.02816 11 R11 -0.00416 0.00200 0.00058 0.02825 12 R12 0.06534 0.22909 0.00012 0.02972 13 R13 -0.00001 -0.00037 0.00007 0.03890 14 R14 0.00346 -0.00353 -0.00673 0.04633 15 R15 0.00417 -0.00194 -0.00007 0.05579 16 R16 -0.57327 -0.56497 0.00003 0.05711 17 A1 -0.04057 -0.03329 0.00049 0.06062 18 A2 -0.02342 -0.02874 0.00042 0.06248 19 A3 -0.01987 0.00521 0.00088 0.06724 20 A4 0.00075 0.00059 0.00088 0.06869 21 A5 -0.01241 -0.01059 0.00089 0.06936 22 A6 0.01197 0.01050 0.00041 0.07897 23 A7 -0.10584 -0.08886 -0.00040 0.09155 24 A8 0.03989 0.03119 -0.00005 0.10994 25 A9 0.02245 0.02839 0.00091 0.13100 26 A10 -0.04024 0.00355 0.00278 0.14131 27 A11 -0.01625 -0.02349 0.00149 0.16690 28 A12 0.01976 -0.00497 -0.00074 0.29857 29 A13 -0.10746 -0.09692 0.00829 0.35888 30 A14 -0.01435 -0.02280 0.00537 0.36018 31 A15 -0.04062 0.00690 -0.00004 0.38047 32 A16 0.02196 0.03256 -0.00006 0.38195 33 A17 0.03759 0.02806 -0.00008 0.38236 34 A18 0.01812 -0.00685 -0.00051 0.38479 35 A19 -0.00054 -0.00019 0.00210 0.38560 36 A20 0.01239 0.00281 -0.00044 0.38750 37 A21 -0.01187 -0.00291 -0.00069 0.38905 38 A22 -0.02137 -0.03272 -0.00004 0.38927 39 A23 -0.03725 -0.02753 -0.00310 0.39389 40 A24 -0.01829 0.00648 0.00174 0.41145 41 A25 0.10674 0.09015 0.01223 0.46173 42 A26 0.03950 -0.00269 0.04543 0.67490 43 A27 0.01669 0.02413 0.000001000.00000 44 A28 0.10576 0.09688 0.000001000.00000 45 A29 0.01446 0.02209 0.000001000.00000 46 A30 0.04178 -0.00577 0.000001000.00000 47 D1 0.17190 0.10224 0.000001000.00000 48 D2 0.16740 0.09789 0.000001000.00000 49 D3 -0.00823 -0.01441 0.000001000.00000 50 D4 -0.01273 -0.01876 0.000001000.00000 51 D5 0.06273 0.05503 0.000001000.00000 52 D6 0.17097 0.10076 0.000001000.00000 53 D7 -0.00915 -0.01390 0.000001000.00000 54 D8 0.05924 0.05246 0.000001000.00000 55 D9 0.16748 0.09819 0.000001000.00000 56 D10 -0.01264 -0.01647 0.000001000.00000 57 D11 0.00036 -0.00317 0.000001000.00000 58 D12 -0.00495 0.00258 0.000001000.00000 59 D13 0.00374 -0.00767 0.000001000.00000 60 D14 -0.00360 0.00328 0.000001000.00000 61 D15 -0.00891 0.00903 0.000001000.00000 62 D16 -0.00022 -0.00122 0.000001000.00000 63 D17 0.00509 -0.00649 0.000001000.00000 64 D18 -0.00023 -0.00074 0.000001000.00000 65 D19 0.00847 -0.01099 0.000001000.00000 66 D20 -0.06415 -0.05780 0.000001000.00000 67 D21 -0.06018 -0.05631 0.000001000.00000 68 D22 0.00991 0.01660 0.000001000.00000 69 D23 0.01388 0.01809 0.000001000.00000 70 D24 -0.17143 -0.10372 0.000001000.00000 71 D25 -0.16746 -0.10222 0.000001000.00000 72 D26 0.00980 0.01918 0.000001000.00000 73 D27 -0.17134 -0.10227 0.000001000.00000 74 D28 0.01384 0.01958 0.000001000.00000 75 D29 -0.16730 -0.10187 0.000001000.00000 76 D30 0.06365 0.05513 0.000001000.00000 77 D31 0.05915 0.05079 0.000001000.00000 78 D32 0.00020 -0.00401 0.000001000.00000 79 D33 -0.00477 0.00275 0.000001000.00000 80 D34 0.00348 -0.00741 0.000001000.00000 81 D35 -0.00371 0.00397 0.000001000.00000 82 D36 -0.00867 0.01073 0.000001000.00000 83 D37 -0.00042 0.00057 0.000001000.00000 84 D38 0.00537 -0.00616 0.000001000.00000 85 D39 0.00040 0.00060 0.000001000.00000 86 D40 0.00865 -0.00956 0.000001000.00000 87 D41 -0.06445 -0.05531 0.000001000.00000 88 D42 -0.06041 -0.05491 0.000001000.00000 RFO step: Lambda0=2.056510684D-06 Lambda=-9.85417859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04624315 RMS(Int)= 0.00187759 Iteration 2 RMS(Cart)= 0.00221072 RMS(Int)= 0.00096050 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00096050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 -0.00389 0.00000 -0.00794 -0.00829 2.62130 R2 2.02886 -0.00009 0.00000 0.00118 0.00118 2.03004 R3 2.03256 -0.00027 0.00000 -0.00059 -0.00059 2.03197 R4 2.61952 0.00026 0.00000 0.01363 0.01374 2.63326 R5 2.04456 -0.00592 0.00000 0.00212 0.00212 2.04668 R6 3.92289 0.01559 0.00000 -0.10242 -0.10243 3.82046 R7 2.02898 -0.00007 0.00000 0.00056 0.00056 2.02955 R8 2.03240 -0.00032 0.00000 -0.00065 -0.00065 2.03175 R9 2.63270 -0.00646 0.00000 -0.00312 -0.00324 2.62946 R10 2.03005 -0.00010 0.00000 0.00305 0.00305 2.03311 R11 2.02921 0.00009 0.00000 0.00155 0.00155 2.03075 R12 2.61990 -0.00023 0.00000 0.02103 0.02138 2.64128 R13 2.04621 -0.00709 0.00000 -0.00006 -0.00006 2.04615 R14 2.03024 -0.00023 0.00000 0.00269 0.00269 2.03292 R15 2.02958 0.00009 0.00000 0.00073 0.00073 2.03031 R16 3.91913 0.01553 0.00000 -0.09582 -0.09582 3.82331 A1 2.12309 -0.00288 0.00000 -0.02885 -0.02882 2.09428 A2 2.03687 0.00194 0.00000 0.01935 0.01935 2.05622 A3 2.00667 -0.00012 0.00000 -0.01064 -0.01104 1.99563 A4 2.02242 0.01335 0.00000 0.03624 0.03626 2.05868 A5 2.06253 -0.00643 0.00000 -0.01228 -0.01255 2.04997 A6 2.05968 -0.00665 0.00000 -0.03119 -0.03112 2.02856 A7 1.75060 0.00404 0.00000 0.04080 0.03898 1.78958 A8 2.12033 -0.00199 0.00000 -0.02733 -0.02753 2.09280 A9 2.04366 0.00081 0.00000 0.01697 0.01697 2.06063 A10 1.72558 0.00397 0.00000 -0.01239 -0.01077 1.71481 A11 1.67829 -0.00608 0.00000 0.00695 0.00631 1.68460 A12 2.00668 0.00003 0.00000 -0.00725 -0.00746 1.99922 A13 1.76085 0.00211 0.00000 0.04545 0.04361 1.80446 A14 1.66764 -0.00540 0.00000 0.03491 0.03636 1.70400 A15 1.70085 0.00652 0.00000 0.03703 0.03765 1.73851 A16 2.06652 -0.00012 0.00000 -0.03438 -0.03693 2.02959 A17 2.10385 -0.00131 0.00000 -0.00635 -0.00843 2.09542 A18 2.01253 -0.00018 0.00000 -0.01481 -0.01752 1.99501 A19 2.01917 0.01565 0.00000 0.02444 0.02236 2.04153 A20 2.06509 -0.00773 0.00000 -0.01284 -0.01230 2.05279 A21 2.05896 -0.00745 0.00000 -0.02786 -0.02700 2.03195 A22 2.07370 -0.00124 0.00000 -0.03515 -0.03756 2.03614 A23 2.09917 -0.00031 0.00000 -0.00274 -0.00465 2.09452 A24 2.01134 -0.00008 0.00000 -0.01185 -0.01360 1.99774 A25 1.76519 0.00245 0.00000 0.02222 0.01970 1.78490 A26 1.71709 0.00586 0.00000 0.01019 0.01152 1.72861 A27 1.67976 -0.00660 0.00000 0.00760 0.00796 1.68772 A28 1.74790 0.00358 0.00000 0.06138 0.06003 1.80793 A29 1.66904 -0.00497 0.00000 0.03057 0.03172 1.70076 A30 1.71024 0.00465 0.00000 0.01294 0.01366 1.72389 D1 3.13774 -0.00304 0.00000 -0.06367 -0.06459 3.07315 D2 0.54727 -0.00155 0.00000 -0.04097 -0.04134 0.50593 D3 -0.52920 -0.00520 0.00000 -0.10799 -0.10805 -0.63725 D4 -3.11967 -0.00371 0.00000 -0.08528 -0.08480 3.07871 D5 -1.26013 0.00944 0.00000 0.05758 0.05847 -1.20166 D6 -3.13045 0.00249 0.00000 0.05477 0.05592 -3.07453 D7 0.52785 0.00489 0.00000 0.09373 0.09436 0.62221 D8 1.33127 0.00801 0.00000 0.04106 0.04125 1.37252 D9 -0.53905 0.00105 0.00000 0.03826 0.03870 -0.50035 D10 3.11925 0.00346 0.00000 0.07722 0.07714 -3.08680 D11 0.00014 0.00040 0.00000 0.00662 0.00769 0.00783 D12 2.10073 -0.00075 0.00000 -0.00923 -0.00863 2.09209 D13 -2.14950 -0.00086 0.00000 -0.01117 -0.01087 -2.16037 D14 2.17213 0.00085 0.00000 -0.01370 -0.01308 2.15905 D15 -2.01046 -0.00031 0.00000 -0.02955 -0.02941 -2.03987 D16 0.02250 -0.00041 0.00000 -0.03149 -0.03165 -0.00915 D17 -2.07725 0.00028 0.00000 -0.02205 -0.02150 -2.09875 D18 0.02334 -0.00087 0.00000 -0.03790 -0.03782 -0.01449 D19 2.05630 -0.00098 0.00000 -0.03983 -0.04006 2.01623 D20 1.27413 -0.01113 0.00000 -0.10952 -0.11022 1.16392 D21 -1.31351 -0.00975 0.00000 -0.07170 -0.07195 -1.38546 D22 -0.51434 -0.00598 0.00000 -0.16694 -0.16576 -0.68010 D23 -3.10198 -0.00460 0.00000 -0.12911 -0.12749 3.05371 D24 3.11505 -0.00227 0.00000 -0.03653 -0.03768 3.07737 D25 0.52741 -0.00090 0.00000 0.00130 0.00058 0.52799 D26 0.51599 0.00565 0.00000 0.15055 0.14963 0.66563 D27 -3.11068 0.00188 0.00000 0.03322 0.03424 -3.07644 D28 3.10566 0.00416 0.00000 0.11774 0.11644 -3.06108 D29 -0.52101 0.00039 0.00000 0.00041 0.00104 -0.51997 D30 1.26660 -0.01089 0.00000 -0.08054 -0.08070 1.18590 D31 -1.32387 -0.00940 0.00000 -0.05783 -0.05745 -1.38132 D32 0.00613 -0.00182 0.00000 0.00730 0.00719 0.01332 D33 -2.09943 0.00001 0.00000 0.02215 0.02163 -2.07780 D34 2.15007 0.00028 0.00000 0.02568 0.02588 2.17595 D35 -2.17056 -0.00152 0.00000 0.02758 0.02758 -2.14298 D36 2.00706 0.00030 0.00000 0.04244 0.04203 2.04909 D37 -0.02662 0.00057 0.00000 0.04597 0.04628 0.01966 D38 2.08019 -0.00110 0.00000 0.03488 0.03483 2.11502 D39 -0.02538 0.00073 0.00000 0.04974 0.04928 0.02390 D40 -2.05906 0.00100 0.00000 0.05327 0.05353 -2.00553 D41 -1.26861 0.00974 0.00000 0.08815 0.08948 -1.17913 D42 1.32107 0.00825 0.00000 0.05534 0.05628 1.37735 Item Value Threshold Converged? Maximum Force 0.015647 0.000450 NO RMS Force 0.005357 0.000300 NO Maximum Displacement 0.147828 0.001800 NO RMS Displacement 0.046308 0.001200 NO Predicted change in Energy=-6.106400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531447 -0.157598 -1.071360 2 6 0 -1.957724 -0.608366 0.108377 3 6 0 -0.843571 0.072662 0.594789 4 6 0 0.578449 -0.382354 -0.768331 5 6 0 -0.094687 -1.191780 -1.678194 6 6 0 -1.102708 -0.590318 -2.436951 7 1 0 -3.351903 -0.695309 -1.509236 8 1 0 -1.991673 -1.672828 0.305288 9 1 0 -0.248150 -2.229329 -1.409222 10 1 0 -0.920111 0.415758 -2.771262 11 1 0 -1.694011 -1.182595 -3.110669 12 1 0 -2.553769 0.903319 -1.245042 13 1 0 -0.337225 -0.286071 1.471360 14 1 0 -0.804200 1.138743 0.461081 15 1 0 0.793141 0.621199 -1.091274 16 1 0 1.321441 -0.806167 -0.117814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387130 0.000000 3 C 2.382854 1.393460 0.000000 4 C 3.132697 2.692929 2.021701 0.000000 5 C 2.715801 2.646340 2.706675 1.391449 0.000000 6 C 2.023210 2.685158 3.114184 2.377779 1.397704 7 H 1.074252 2.137280 3.362801 4.011801 3.299165 8 H 2.117176 1.083054 2.109190 3.069772 2.786425 9 H 3.101559 2.802369 3.109622 2.122575 1.082777 10 H 2.411391 3.227661 3.384357 2.625719 2.111943 11 H 2.431192 3.280478 4.003665 3.360209 2.147069 12 H 1.075272 2.114758 2.645703 3.419210 3.259470 13 H 3.361032 2.141871 1.073989 2.421558 3.286156 14 H 2.648067 2.123065 1.075154 2.395184 3.242104 15 H 3.414646 3.243186 2.412992 1.075874 2.102286 16 H 4.021770 3.292903 2.442830 1.074629 2.142172 6 7 8 9 10 6 C 0.000000 7 H 2.435273 0.000000 8 H 3.079280 2.469467 0.000000 9 H 2.114913 3.463597 2.507810 0.000000 10 H 1.075776 2.956483 3.869832 3.050111 0.000000 11 H 1.074396 2.355979 3.463768 2.465987 1.807996 12 H 2.399412 1.806220 3.058759 3.893112 2.288209 13 H 3.994174 4.259074 2.453572 3.475908 4.339604 14 H 3.387824 3.706304 3.056026 3.892446 3.314240 15 H 2.621615 4.369128 3.868868 3.051375 2.408278 16 H 3.361769 4.877345 3.450629 2.481278 3.682180 11 12 13 14 15 11 H 0.000000 12 H 2.927590 0.000000 13 H 4.862058 3.702236 0.000000 14 H 4.351754 2.455050 1.807989 0.000000 15 H 3.676623 3.362298 2.944140 2.286735 0.000000 16 H 4.265188 4.382949 2.355238 2.938732 1.806682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251387 -0.950034 -0.187718 2 6 0 -1.286184 0.277285 0.457731 3 6 0 -0.736957 1.376599 -0.199224 4 6 0 1.239233 0.950120 -0.191444 5 6 0 1.300748 -0.280292 0.455421 6 6 0 0.727302 -1.371868 -0.202755 7 1 0 -1.607957 -1.830710 0.313565 8 1 0 -1.205893 0.275910 1.537804 9 1 0 1.238916 -0.282672 1.536429 10 1 0 0.853113 -1.412337 -1.270382 11 1 0 0.693773 -2.332121 0.277990 12 1 0 -1.389932 -0.960249 -1.253978 13 1 0 -0.691163 2.328483 0.296027 14 1 0 -0.845357 1.433603 -1.267379 15 1 0 1.386575 0.936076 -1.257089 16 1 0 1.611399 1.833152 0.294944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5694340 4.0912628 2.5602503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7857007258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.592884335 A.U. after 15 cycles Convg = 0.2685D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006401632 -0.003981835 0.005307272 2 6 0.006138919 0.009118667 0.001532929 3 6 -0.007090172 -0.005842820 0.005245446 4 6 0.008121601 -0.008575156 -0.008332886 5 6 -0.008840070 0.009587118 -0.001849339 6 6 0.011955223 -0.010382947 -0.004820671 7 1 -0.000778648 -0.000164246 0.001399944 8 1 -0.007676539 0.006576852 0.004889708 9 1 0.008110764 0.002238614 -0.006590284 10 1 -0.002528634 0.000738260 -0.000139269 11 1 0.001543271 -0.000755810 -0.000702757 12 1 -0.000277267 0.000221000 -0.000470107 13 1 -0.001993406 0.000182568 0.001479115 14 1 -0.000238912 0.000405856 0.000732666 15 1 -0.000187716 0.001416218 0.003108530 16 1 0.000143217 -0.000782341 -0.000790300 ------------------------------------------------------------------- Cartesian Forces: Max 0.011955223 RMS 0.005103259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014019010 RMS 0.003766622 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20727 0.00655 0.00902 0.01835 0.01962 Eigenvalues --- 0.02089 0.02232 0.02656 0.02700 0.02808 Eigenvalues --- 0.02967 0.03071 0.03834 0.04425 0.05579 Eigenvalues --- 0.05667 0.06028 0.06225 0.06711 0.06819 Eigenvalues --- 0.06948 0.07924 0.09120 0.10966 0.12980 Eigenvalues --- 0.14139 0.16423 0.29732 0.35669 0.35994 Eigenvalues --- 0.38047 0.38194 0.38233 0.38471 0.38584 Eigenvalues --- 0.38751 0.38905 0.38926 0.39454 0.41156 Eigenvalues --- 0.45858 0.654031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R4 1 0.56933 -0.56916 -0.22962 0.22910 -0.22581 R1 D24 D27 D29 D25 1 0.22513 -0.09968 -0.09954 -0.09916 -0.09907 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06489 0.22513 -0.00021 -0.20727 2 R2 0.00416 -0.00186 -0.00008 0.00655 3 R3 0.00345 -0.00351 0.00176 0.00902 4 R4 -0.06517 -0.22581 0.00573 0.01835 5 R5 0.00001 0.00040 0.00421 0.01962 6 R6 0.57631 0.56933 -0.00029 0.02089 7 R7 -0.00417 0.00186 -0.00004 0.02232 8 R8 -0.00346 0.00366 -0.00091 0.02656 9 R9 -0.06494 -0.22962 0.00090 0.02700 10 R10 -0.00346 0.00363 -0.00036 0.02808 11 R11 -0.00417 0.00200 0.00013 0.02967 12 R12 0.06517 0.22910 -0.00125 0.03071 13 R13 0.00000 -0.00034 0.00011 0.03834 14 R14 0.00346 -0.00353 -0.00409 0.04425 15 R15 0.00416 -0.00195 0.00072 0.05579 16 R16 -0.57684 -0.56916 0.00002 0.05667 17 A1 -0.04281 -0.03419 0.00040 0.06028 18 A2 -0.02642 -0.03078 0.00026 0.06225 19 A3 -0.02165 0.00378 -0.00020 0.06711 20 A4 -0.00115 -0.00106 0.00011 0.06819 21 A5 -0.01000 -0.00851 -0.00156 0.06948 22 A6 0.01090 0.00970 0.00261 0.07924 23 A7 -0.10671 -0.08757 0.00048 0.09120 24 A8 0.04206 0.03215 -0.00007 0.10966 25 A9 0.02582 0.03078 -0.00232 0.12980 26 A10 -0.04411 -0.00106 0.00419 0.14139 27 A11 -0.01280 -0.02069 -0.00477 0.16423 28 A12 0.02089 -0.00395 0.00040 0.29732 29 A13 -0.10648 -0.09443 0.00637 0.35669 30 A14 -0.01497 -0.02328 0.00066 0.35994 31 A15 -0.04402 0.00218 0.00014 0.38047 32 A16 0.02915 0.03822 0.00009 0.38194 33 A17 0.04633 0.03322 0.00014 0.38233 34 A18 0.02411 -0.00246 -0.00010 0.38471 35 A19 0.00103 0.00129 -0.00238 0.38584 36 A20 0.00972 0.00084 0.00007 0.38751 37 A21 -0.01073 -0.00207 0.00031 0.38905 38 A22 -0.02850 -0.03852 0.00005 0.38926 39 A23 -0.04540 -0.03205 0.00443 0.39454 40 A24 -0.02321 0.00294 0.00013 0.41156 41 A25 0.10643 0.08671 0.00610 0.45858 42 A26 0.04404 0.00265 0.03186 0.65403 43 A27 0.01320 0.02156 0.000001000.00000 44 A28 0.10733 0.09578 0.000001000.00000 45 A29 0.01406 0.02261 0.000001000.00000 46 A30 0.04391 -0.00239 0.000001000.00000 47 D1 0.16833 0.09903 0.000001000.00000 48 D2 0.16521 0.09562 0.000001000.00000 49 D3 -0.01017 -0.01537 0.000001000.00000 50 D4 -0.01329 -0.01877 0.000001000.00000 51 D5 0.06060 0.05134 0.000001000.00000 52 D6 0.16900 0.09822 0.000001000.00000 53 D7 -0.01006 -0.01526 0.000001000.00000 54 D8 0.05694 0.04883 0.000001000.00000 55 D9 0.16533 0.09571 0.000001000.00000 56 D10 -0.01372 -0.01777 0.000001000.00000 57 D11 -0.00069 -0.00389 0.000001000.00000 58 D12 -0.00547 0.00159 0.000001000.00000 59 D13 0.00553 -0.00640 0.000001000.00000 60 D14 -0.00555 0.00227 0.000001000.00000 61 D15 -0.01033 0.00775 0.000001000.00000 62 D16 0.00067 -0.00024 0.000001000.00000 63 D17 0.00444 -0.00651 0.000001000.00000 64 D18 -0.00034 -0.00102 0.000001000.00000 65 D19 0.01066 -0.00901 0.000001000.00000 66 D20 -0.05988 -0.05160 0.000001000.00000 67 D21 -0.05625 -0.05100 0.000001000.00000 68 D22 0.00827 0.01587 0.000001000.00000 69 D23 0.01190 0.01647 0.000001000.00000 70 D24 -0.16780 -0.09968 0.000001000.00000 71 D25 -0.16417 -0.09907 0.000001000.00000 72 D26 0.00919 0.01745 0.000001000.00000 73 D27 -0.16777 -0.09954 0.000001000.00000 74 D28 0.01252 0.01783 0.000001000.00000 75 D29 -0.16444 -0.09916 0.000001000.00000 76 D30 0.05992 0.05122 0.000001000.00000 77 D31 0.05680 0.04781 0.000001000.00000 78 D32 0.00065 -0.00344 0.000001000.00000 79 D33 -0.00490 0.00204 0.000001000.00000 80 D34 0.00607 -0.00582 0.000001000.00000 81 D35 -0.00506 0.00335 0.000001000.00000 82 D36 -0.01061 0.00883 0.000001000.00000 83 D37 0.00036 0.00097 0.000001000.00000 84 D38 0.00505 -0.00616 0.000001000.00000 85 D39 -0.00050 -0.00068 0.000001000.00000 86 D40 0.01047 -0.00854 0.000001000.00000 87 D41 -0.05957 -0.05071 0.000001000.00000 88 D42 -0.05624 -0.05033 0.000001000.00000 RFO step: Lambda0=2.053427945D-07 Lambda=-5.00823514D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04465963 RMS(Int)= 0.00139621 Iteration 2 RMS(Cart)= 0.00159297 RMS(Int)= 0.00045750 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00045750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62130 -0.00013 0.00000 0.01594 0.01600 2.63730 R2 2.03004 0.00011 0.00000 0.00205 0.00205 2.03209 R3 2.03197 0.00030 0.00000 0.00145 0.00145 2.03342 R4 2.63326 -0.00514 0.00000 -0.01137 -0.01175 2.62151 R5 2.04668 -0.00533 0.00000 0.00018 0.00018 2.04685 R6 3.82046 0.01389 0.00000 -0.04807 -0.04810 3.77236 R7 2.02955 0.00021 0.00000 0.00254 0.00254 2.03208 R8 2.03175 0.00030 0.00000 0.00221 0.00221 2.03396 R9 2.62946 -0.00069 0.00000 0.01301 0.01336 2.64282 R10 2.03311 0.00035 0.00000 0.00054 0.00054 2.03365 R11 2.03075 -0.00007 0.00000 0.00067 0.00067 2.03142 R12 2.64128 -0.00639 0.00000 -0.01492 -0.01497 2.62630 R13 2.04615 -0.00493 0.00000 0.00529 0.00529 2.05144 R14 2.03292 0.00030 0.00000 0.00106 0.00106 2.03398 R15 2.03031 0.00001 0.00000 0.00088 0.00088 2.03120 R16 3.82331 0.01402 0.00000 -0.04952 -0.04947 3.77384 A1 2.09428 -0.00163 0.00000 -0.03596 -0.03677 2.05750 A2 2.05622 0.00042 0.00000 0.00856 0.00821 2.06443 A3 1.99563 0.00028 0.00000 -0.00394 -0.00450 1.99113 A4 2.05868 0.00575 0.00000 0.01211 0.01203 2.07071 A5 2.04997 -0.00404 0.00000 -0.01653 -0.01650 2.03347 A6 2.02856 -0.00119 0.00000 0.00972 0.00960 2.03815 A7 1.78958 0.00166 0.00000 0.00359 0.00268 1.79225 A8 2.09280 -0.00193 0.00000 -0.02422 -0.02456 2.06824 A9 2.06063 0.00055 0.00000 -0.00430 -0.00482 2.05581 A10 1.71481 0.00538 0.00000 0.03358 0.03406 1.74886 A11 1.68460 -0.00473 0.00000 0.03272 0.03305 1.71765 A12 1.99922 0.00009 0.00000 -0.00788 -0.00936 1.98986 A13 1.80446 0.00229 0.00000 0.05824 0.05792 1.86238 A14 1.70400 -0.00615 0.00000 -0.07242 -0.07289 1.63111 A15 1.73851 0.00323 0.00000 0.00845 0.00846 1.74697 A16 2.02959 0.00166 0.00000 0.02882 0.03007 2.05966 A17 2.09542 -0.00138 0.00000 -0.01206 -0.01284 2.08258 A18 1.99501 -0.00010 0.00000 -0.01669 -0.01709 1.97792 A19 2.04153 0.00612 0.00000 -0.00767 -0.00826 2.03327 A20 2.05279 -0.00390 0.00000 -0.00612 -0.00575 2.04704 A21 2.03195 -0.00121 0.00000 0.02153 0.02163 2.05358 A22 2.03614 0.00167 0.00000 0.01450 0.01473 2.05087 A23 2.09452 -0.00168 0.00000 0.00156 0.00119 2.09571 A24 1.99774 -0.00020 0.00000 -0.02014 -0.01998 1.97777 A25 1.78490 0.00264 0.00000 0.02993 0.02955 1.81444 A26 1.72861 0.00373 0.00000 0.01870 0.01968 1.74829 A27 1.68772 -0.00486 0.00000 0.00913 0.00873 1.69646 A28 1.80793 0.00135 0.00000 0.03255 0.03170 1.83963 A29 1.70076 -0.00608 0.00000 -0.05240 -0.05192 1.64883 A30 1.72389 0.00482 0.00000 0.02243 0.02209 1.74598 D1 3.07315 -0.00033 0.00000 -0.01588 -0.01674 3.05641 D2 0.50593 -0.00083 0.00000 -0.02846 -0.02894 0.47699 D3 -0.63725 -0.00199 0.00000 -0.07603 -0.07629 -0.71354 D4 3.07871 -0.00249 0.00000 -0.08861 -0.08848 2.99023 D5 -1.20166 0.00764 0.00000 0.04811 0.04807 -1.15359 D6 -3.07453 0.00073 0.00000 0.01455 0.01505 -3.05948 D7 0.62221 0.00320 0.00000 0.08770 0.08733 0.70954 D8 1.37252 0.00716 0.00000 0.05198 0.05182 1.42434 D9 -0.50035 0.00025 0.00000 0.01841 0.01881 -0.48154 D10 -3.08680 0.00273 0.00000 0.09156 0.09109 -2.99571 D11 0.00783 0.00016 0.00000 0.01117 0.01189 0.01972 D12 2.09209 0.00045 0.00000 0.03346 0.03284 2.12493 D13 -2.16037 -0.00047 0.00000 -0.00043 -0.00060 -2.16097 D14 2.15905 0.00056 0.00000 -0.00155 -0.00106 2.15800 D15 -2.03987 0.00085 0.00000 0.02073 0.01989 -2.01998 D16 -0.00915 -0.00007 0.00000 -0.01315 -0.01355 -0.02270 D17 -2.09875 0.00069 0.00000 0.00409 0.00505 -2.09370 D18 -0.01449 0.00098 0.00000 0.02638 0.02599 0.01150 D19 2.01623 0.00006 0.00000 -0.00751 -0.00745 2.00879 D20 1.16392 -0.00528 0.00000 -0.07061 -0.07067 1.09324 D21 -1.38546 -0.00660 0.00000 -0.09104 -0.09094 -1.47641 D22 -0.68010 0.00002 0.00000 -0.03002 -0.03049 -0.71059 D23 3.05371 -0.00130 0.00000 -0.05045 -0.05076 3.00295 D24 3.07737 -0.00030 0.00000 -0.02491 -0.02519 3.05218 D25 0.52799 -0.00162 0.00000 -0.04534 -0.04546 0.48253 D26 0.66563 0.00111 0.00000 0.03680 0.03659 0.70222 D27 -3.07644 0.00072 0.00000 0.02303 0.02289 -3.05355 D28 -3.06108 0.00146 0.00000 0.04771 0.04757 -3.01351 D29 -0.51997 0.00107 0.00000 0.03394 0.03388 -0.48609 D30 1.18590 -0.00602 0.00000 -0.04413 -0.04442 1.14148 D31 -1.38132 -0.00652 0.00000 -0.05671 -0.05662 -1.43794 D32 0.01332 0.00002 0.00000 0.01544 0.01459 0.02791 D33 -2.07780 0.00000 0.00000 0.00905 0.00894 -2.06886 D34 2.17595 0.00058 0.00000 0.03734 0.03738 2.21333 D35 -2.14298 -0.00047 0.00000 0.03728 0.03649 -2.10649 D36 2.04909 -0.00050 0.00000 0.03089 0.03083 2.07992 D37 0.01966 0.00008 0.00000 0.05918 0.05927 0.07893 D38 2.11502 -0.00040 0.00000 0.03532 0.03469 2.14971 D39 0.02390 -0.00042 0.00000 0.02893 0.02903 0.05293 D40 -2.00553 0.00016 0.00000 0.05721 0.05747 -1.94806 D41 -1.17913 0.00687 0.00000 0.07406 0.07372 -1.10541 D42 1.37735 0.00722 0.00000 0.08496 0.08470 1.46205 Item Value Threshold Converged? Maximum Force 0.014019 0.000450 NO RMS Force 0.003767 0.000300 NO Maximum Displacement 0.182843 0.001800 NO RMS Displacement 0.044725 0.001200 NO Predicted change in Energy=-2.820344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509932 -0.157078 -1.088189 2 6 0 -1.952704 -0.567785 0.123633 3 6 0 -0.822441 0.086485 0.591472 4 6 0 0.559127 -0.400893 -0.764525 5 6 0 -0.078861 -1.198793 -1.719610 6 6 0 -1.107732 -0.602246 -2.438669 7 1 0 -3.336523 -0.722992 -1.479128 8 1 0 -2.042663 -1.619807 0.365224 9 1 0 -0.162612 -2.259842 -1.505978 10 1 0 -0.967866 0.417424 -2.753647 11 1 0 -1.690598 -1.184619 -3.128914 12 1 0 -2.564190 0.897924 -1.292866 13 1 0 -0.350072 -0.280530 1.485065 14 1 0 -0.780395 1.156362 0.481625 15 1 0 0.765140 0.624347 -1.018617 16 1 0 1.304172 -0.838989 -0.125334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395599 0.000000 3 C 2.393368 1.387241 0.000000 4 C 3.095694 2.669451 1.996245 0.000000 5 C 2.719185 2.703147 2.746990 1.398521 0.000000 6 C 1.997032 2.698250 3.120496 2.371016 1.389781 7 H 1.075335 2.123178 3.356076 3.973725 3.300996 8 H 2.114314 1.083147 2.109873 3.087295 2.894875 9 H 3.179005 2.953491 3.215574 2.127521 1.085577 10 H 2.341318 3.196761 3.364594 2.637794 2.114644 11 H 2.427284 3.320880 4.026248 3.356460 2.141036 12 H 1.076041 2.128072 2.691255 3.423620 3.279511 13 H 3.361825 2.122367 1.075333 2.429359 3.344653 14 H 2.679690 2.115455 1.076323 2.402552 3.299143 15 H 3.367723 3.180029 2.324241 1.076160 2.127808 16 H 3.992428 3.277617 2.427508 1.074982 2.141018 6 7 8 9 10 6 C 0.000000 7 H 2.429569 0.000000 8 H 3.125914 2.424867 0.000000 9 H 2.123862 3.526519 2.728668 0.000000 10 H 1.076336 2.921555 3.877222 3.061513 0.000000 11 H 1.074863 2.375702 3.538691 2.474827 1.797139 12 H 2.384248 1.805148 3.059448 3.972968 2.216531 13 H 4.009144 4.230969 2.431578 3.591539 4.339987 14 H 3.424612 3.729653 3.051882 4.000333 3.323878 15 H 2.651175 4.341777 3.851623 3.068678 2.460987 16 H 3.350351 4.835521 3.471546 2.465047 3.694423 11 12 13 14 15 11 H 0.000000 12 H 2.910535 0.000000 13 H 4.889089 3.742723 0.000000 14 H 4.398256 2.529334 1.804641 0.000000 15 H 3.708957 3.351790 2.886333 2.218659 0.000000 16 H 4.255538 4.398207 2.375244 2.948770 1.797182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634655 1.422205 -0.171109 2 6 0 1.281126 0.352988 0.450617 3 6 0 1.302161 -0.876098 -0.192302 4 6 0 -0.622239 -1.406805 -0.186801 5 6 0 -1.324689 -0.365500 0.428103 6 6 0 -1.284131 0.869858 -0.207299 7 1 0 0.555831 2.346896 0.372103 8 1 0 1.257015 0.336979 1.533378 9 1 0 -1.377572 -0.373047 1.512365 10 1 0 -1.353825 0.878961 -1.281338 11 1 0 -1.735081 1.728745 0.255613 12 1 0 0.759443 1.545855 -1.232714 13 1 0 1.733029 -1.716693 0.321597 14 1 0 1.464432 -0.883130 -1.256299 15 1 0 -0.670949 -1.485281 -1.258990 16 1 0 -0.553624 -2.359179 0.307024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5837670 4.0765616 2.5446897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6462019110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.595527597 A.U. after 15 cycles Convg = 0.3358D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010709918 -0.006183870 0.013291951 2 6 -0.000203739 0.004077878 -0.009773760 3 6 -0.007998062 -0.003921993 0.011876519 4 6 0.011467633 -0.007176064 -0.006914936 5 6 -0.002904005 0.008830867 0.010841723 6 6 0.003630970 -0.004426148 -0.011074217 7 1 -0.000866335 0.001210274 -0.000329449 8 1 -0.004190205 0.006205176 0.003403800 9 1 0.005239710 0.005494312 -0.006135088 10 1 0.000769270 -0.000467433 -0.000082137 11 1 0.001295742 -0.001448746 -0.000268899 12 1 0.001362266 -0.000394175 -0.000324675 13 1 -0.000023897 0.000878888 0.000447023 14 1 0.001964006 -0.000698233 -0.001886705 15 1 0.000533416 -0.000978536 -0.002155002 16 1 0.000633148 -0.001002198 -0.000916146 ------------------------------------------------------------------- Cartesian Forces: Max 0.013291951 RMS 0.005479993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013047034 RMS 0.003193425 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20693 0.00498 0.00702 0.01339 0.01915 Eigenvalues --- 0.02225 0.02353 0.02648 0.02704 0.02797 Eigenvalues --- 0.02950 0.03343 0.03834 0.04806 0.05628 Eigenvalues --- 0.05705 0.06052 0.06209 0.06771 0.06880 Eigenvalues --- 0.07205 0.07891 0.09098 0.11038 0.13045 Eigenvalues --- 0.14291 0.16225 0.29620 0.35494 0.35994 Eigenvalues --- 0.38047 0.38194 0.38231 0.38466 0.38618 Eigenvalues --- 0.38750 0.38906 0.38924 0.39577 0.41121 Eigenvalues --- 0.45704 0.639361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.57183 -0.57179 -0.23024 0.22868 0.22469 R4 D24 D25 D29 D27 1 -0.22431 -0.09847 -0.09797 -0.09792 -0.09755 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.22469 0.00012 -0.20693 2 R2 0.00417 -0.00186 0.00423 0.00498 3 R3 0.00346 -0.00350 0.00193 0.00702 4 R4 -0.06347 -0.22431 0.00349 0.01339 5 R5 0.00000 0.00037 -0.00026 0.01915 6 R6 0.57805 0.57183 -0.00008 0.02225 7 R7 -0.00417 0.00187 -0.00096 0.02353 8 R8 -0.00346 0.00365 0.00033 0.02648 9 R9 -0.06580 -0.23024 0.00044 0.02704 10 R10 -0.00346 0.00360 -0.00003 0.02797 11 R11 -0.00417 0.00203 0.00003 0.02950 12 R12 0.06481 0.22868 -0.00112 0.03343 13 R13 0.00000 -0.00039 -0.00101 0.03834 14 R14 0.00346 -0.00352 0.00024 0.04806 15 R15 0.00417 -0.00195 -0.00012 0.05628 16 R16 -0.57839 -0.57179 0.00088 0.05705 17 A1 -0.04635 -0.03604 -0.00063 0.06052 18 A2 -0.03094 -0.03398 0.00038 0.06209 19 A3 -0.02444 0.00156 -0.00035 0.06771 20 A4 0.00006 -0.00006 -0.00165 0.06880 21 A5 -0.00987 -0.00838 -0.00407 0.07205 22 A6 0.00992 0.00893 -0.00003 0.07891 23 A7 -0.10589 -0.08461 0.00123 0.09098 24 A8 0.04557 0.03398 0.00020 0.11038 25 A9 0.03058 0.03406 0.00306 0.13045 26 A10 -0.04729 -0.00456 -0.00355 0.14291 27 A11 -0.01257 -0.02062 0.00145 0.16225 28 A12 0.02504 -0.00117 0.00024 0.29620 29 A13 -0.10813 -0.09428 0.00382 0.35494 30 A14 -0.01148 -0.02048 0.00155 0.35994 31 A15 -0.04455 0.00042 0.00014 0.38047 32 A16 0.02691 0.03622 -0.00008 0.38194 33 A17 0.05066 0.03537 -0.00003 0.38231 34 A18 0.02175 -0.00290 -0.00016 0.38466 35 A19 -0.00010 0.00049 0.00211 0.38618 36 A20 0.00855 -0.00016 -0.00022 0.38750 37 A21 -0.00869 -0.00052 -0.00044 0.38906 38 A22 -0.02619 -0.03632 -0.00003 0.38924 39 A23 -0.04969 -0.03443 -0.00436 0.39577 40 A24 -0.02199 0.00274 0.00068 0.41121 41 A25 0.10733 0.08553 0.00992 0.45704 42 A26 0.04684 0.00592 0.02596 0.63936 43 A27 0.01214 0.02092 0.000001000.00000 44 A28 0.10719 0.09442 0.000001000.00000 45 A29 0.01159 0.02014 0.000001000.00000 46 A30 0.04484 -0.00012 0.000001000.00000 47 D1 0.16611 0.09681 0.000001000.00000 48 D2 0.16278 0.09307 0.000001000.00000 49 D3 -0.00960 -0.01507 0.000001000.00000 50 D4 -0.01294 -0.01881 0.000001000.00000 51 D5 0.05896 0.04912 0.000001000.00000 52 D6 0.16615 0.09542 0.000001000.00000 53 D7 -0.00950 -0.01444 0.000001000.00000 54 D8 0.05604 0.04738 0.000001000.00000 55 D9 0.16323 0.09368 0.000001000.00000 56 D10 -0.01242 -0.01618 0.000001000.00000 57 D11 -0.00189 -0.00460 0.000001000.00000 58 D12 -0.00423 0.00303 0.000001000.00000 59 D13 0.00897 -0.00445 0.000001000.00000 60 D14 -0.00828 0.00035 0.000001000.00000 61 D15 -0.01062 0.00798 0.000001000.00000 62 D16 0.00258 0.00049 0.000001000.00000 63 D17 0.00246 -0.00770 0.000001000.00000 64 D18 0.00013 -0.00007 0.000001000.00000 65 D19 0.01333 -0.00755 0.000001000.00000 66 D20 -0.05833 -0.04982 0.000001000.00000 67 D21 -0.05502 -0.04932 0.000001000.00000 68 D22 0.01072 0.01754 0.000001000.00000 69 D23 0.01403 0.01804 0.000001000.00000 70 D24 -0.16589 -0.09847 0.000001000.00000 71 D25 -0.16258 -0.09797 0.000001000.00000 72 D26 0.01126 0.01946 0.000001000.00000 73 D27 -0.16575 -0.09755 0.000001000.00000 74 D28 0.01373 0.01909 0.000001000.00000 75 D29 -0.16328 -0.09792 0.000001000.00000 76 D30 0.06016 0.05025 0.000001000.00000 77 D31 0.05682 0.04651 0.000001000.00000 78 D32 -0.00002 -0.00407 0.000001000.00000 79 D33 -0.00313 0.00371 0.000001000.00000 80 D34 0.00933 -0.00373 0.000001000.00000 81 D35 -0.00800 0.00138 0.000001000.00000 82 D36 -0.01111 0.00917 0.000001000.00000 83 D37 0.00134 0.00172 0.000001000.00000 84 D38 0.00355 -0.00708 0.000001000.00000 85 D39 0.00044 0.00071 0.000001000.00000 86 D40 0.01290 -0.00674 0.000001000.00000 87 D41 -0.05647 -0.04668 0.000001000.00000 88 D42 -0.05400 -0.04706 0.000001000.00000 RFO step: Lambda0=7.020278005D-08 Lambda=-4.75080965D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05597689 RMS(Int)= 0.00201392 Iteration 2 RMS(Cart)= 0.00214669 RMS(Int)= 0.00047164 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00047164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 -0.00474 0.00000 -0.00922 -0.00955 2.62775 R2 2.03209 0.00015 0.00000 0.00174 0.00174 2.03383 R3 2.03342 -0.00039 0.00000 -0.00232 -0.00232 2.03111 R4 2.62151 0.00228 0.00000 0.01704 0.01672 2.63822 R5 2.04685 -0.00492 0.00000 0.00118 0.00118 2.04803 R6 3.77236 0.01305 0.00000 -0.00415 -0.00416 3.76820 R7 2.03208 0.00006 0.00000 0.00025 0.00025 2.03234 R8 2.03396 -0.00042 0.00000 -0.00117 -0.00117 2.03278 R9 2.64282 -0.00507 0.00000 -0.01861 -0.01829 2.62454 R10 2.03365 -0.00032 0.00000 0.00036 0.00036 2.03400 R11 2.03142 0.00030 0.00000 0.00124 0.00124 2.03266 R12 2.62630 0.00173 0.00000 0.00636 0.00668 2.63298 R13 2.05144 -0.00698 0.00000 -0.01028 -0.01028 2.04116 R14 2.03398 -0.00032 0.00000 0.00149 0.00149 2.03547 R15 2.03120 0.00025 0.00000 -0.00003 -0.00003 2.03116 R16 3.77384 0.01296 0.00000 -0.00149 -0.00148 3.77237 A1 2.05750 -0.00030 0.00000 -0.00979 -0.00956 2.04795 A2 2.06443 0.00073 0.00000 0.01426 0.01421 2.07864 A3 1.99113 -0.00015 0.00000 -0.01419 -0.01428 1.97685 A4 2.07071 0.00614 0.00000 0.02693 0.02519 2.09590 A5 2.03347 -0.00203 0.00000 0.01765 0.01785 2.05132 A6 2.03815 -0.00323 0.00000 -0.01621 -0.01650 2.02165 A7 1.79225 0.00244 0.00000 0.03289 0.03174 1.82399 A8 2.06824 0.00000 0.00000 -0.00117 -0.00078 2.06746 A9 2.05581 0.00019 0.00000 0.01273 0.01293 2.06874 A10 1.74886 0.00169 0.00000 -0.01701 -0.01664 1.73222 A11 1.71765 -0.00486 0.00000 -0.01951 -0.01947 1.69818 A12 1.98986 0.00014 0.00000 -0.01070 -0.01110 1.97876 A13 1.86238 -0.00318 0.00000 -0.02713 -0.02722 1.83516 A14 1.63111 0.00021 0.00000 0.07633 0.07652 1.70762 A15 1.74697 0.00427 0.00000 -0.00712 -0.00714 1.73984 A16 2.05966 -0.00079 0.00000 -0.01956 -0.01927 2.04039 A17 2.08258 -0.00016 0.00000 0.00664 0.00623 2.08881 A18 1.97792 0.00032 0.00000 -0.00977 -0.01028 1.96763 A19 2.03327 0.00843 0.00000 0.05776 0.05688 2.09015 A20 2.04704 -0.00265 0.00000 0.01259 0.01119 2.05823 A21 2.05358 -0.00406 0.00000 -0.02234 -0.02450 2.02908 A22 2.05087 -0.00116 0.00000 -0.02004 -0.01998 2.03090 A23 2.09571 -0.00006 0.00000 0.01095 0.01068 2.10639 A24 1.97777 0.00050 0.00000 -0.00567 -0.00571 1.97206 A25 1.81444 -0.00021 0.00000 0.01896 0.01792 1.83237 A26 1.74829 0.00386 0.00000 -0.00347 -0.00294 1.74535 A27 1.69646 -0.00415 0.00000 -0.00051 -0.00054 1.69592 A28 1.83963 -0.00054 0.00000 -0.01466 -0.01461 1.82502 A29 1.64883 -0.00044 0.00000 0.05580 0.05585 1.70469 A30 1.74598 0.00223 0.00000 -0.01348 -0.01333 1.73265 D1 3.05641 -0.00104 0.00000 -0.08153 -0.08159 2.97482 D2 0.47699 -0.00154 0.00000 -0.12758 -0.12797 0.34902 D3 -0.71354 -0.00062 0.00000 -0.10254 -0.10237 -0.81591 D4 2.99023 -0.00113 0.00000 -0.14859 -0.14875 2.84148 D5 -1.15359 0.00346 0.00000 0.02984 0.03025 -1.12335 D6 -3.05948 -0.00018 0.00000 0.02952 0.03002 -3.02946 D7 0.70954 -0.00077 0.00000 0.03183 0.03216 0.74170 D8 1.42434 0.00436 0.00000 0.08677 0.08648 1.51082 D9 -0.48154 0.00072 0.00000 0.08645 0.08625 -0.39529 D10 -2.99571 0.00013 0.00000 0.08877 0.08839 -2.90732 D11 0.01972 -0.00014 0.00000 0.04229 0.04226 0.06199 D12 2.12493 -0.00169 0.00000 0.04393 0.04362 2.16855 D13 -2.16097 -0.00069 0.00000 0.04988 0.04979 -2.11118 D14 2.15800 0.00137 0.00000 0.04627 0.04618 2.20418 D15 -2.01998 -0.00018 0.00000 0.04792 0.04754 -1.97245 D16 -0.02270 0.00082 0.00000 0.05386 0.05371 0.03102 D17 -2.09370 0.00062 0.00000 0.02538 0.02568 -2.06802 D18 0.01150 -0.00094 0.00000 0.02702 0.02704 0.03854 D19 2.00879 0.00006 0.00000 0.03297 0.03321 2.04200 D20 1.09324 -0.00304 0.00000 -0.02875 -0.02813 1.06512 D21 -1.47641 -0.00468 0.00000 -0.10425 -0.10480 -1.58121 D22 -0.71059 -0.00099 0.00000 -0.09610 -0.09541 -0.80600 D23 3.00295 -0.00263 0.00000 -0.17160 -0.17209 2.83086 D24 3.05218 -0.00001 0.00000 -0.05394 -0.05347 2.99871 D25 0.48253 -0.00165 0.00000 -0.12944 -0.13015 0.35238 D26 0.70222 -0.00030 0.00000 0.02314 0.02352 0.72574 D27 -3.05355 -0.00138 0.00000 -0.00467 -0.00415 -3.05770 D28 -3.01351 0.00184 0.00000 0.11078 0.11037 -2.90314 D29 -0.48609 0.00076 0.00000 0.08297 0.08269 -0.40340 D30 1.14148 -0.00547 0.00000 -0.08521 -0.08521 1.05627 D31 -1.43794 -0.00598 0.00000 -0.13126 -0.13159 -1.56953 D32 0.02791 -0.00091 0.00000 0.04329 0.04336 0.07127 D33 -2.06886 0.00062 0.00000 0.04804 0.04813 -2.02073 D34 2.21333 -0.00017 0.00000 0.04325 0.04343 2.25676 D35 -2.10649 -0.00208 0.00000 0.04841 0.04840 -2.05809 D36 2.07992 -0.00054 0.00000 0.05316 0.05317 2.13310 D37 0.07893 -0.00133 0.00000 0.04838 0.04847 0.12740 D38 2.14971 -0.00172 0.00000 0.06411 0.06406 2.21376 D39 0.05293 -0.00019 0.00000 0.06886 0.06883 0.12176 D40 -1.94806 -0.00097 0.00000 0.06408 0.06413 -1.88393 D41 -1.10541 0.00103 0.00000 -0.02675 -0.02626 -1.13167 D42 1.46205 0.00317 0.00000 0.06089 0.06059 1.52264 Item Value Threshold Converged? Maximum Force 0.013047 0.000450 NO RMS Force 0.003193 0.000300 NO Maximum Displacement 0.229414 0.001800 NO RMS Displacement 0.055711 0.001200 NO Predicted change in Energy=-3.008026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534713 -0.189311 -1.090771 2 6 0 -1.973067 -0.546897 0.130009 3 6 0 -0.817263 0.092105 0.582619 4 6 0 0.582936 -0.408092 -0.746088 5 6 0 -0.082540 -1.151709 -1.712040 6 6 0 -1.115990 -0.569198 -2.442780 7 1 0 -3.326790 -0.810667 -1.471372 8 1 0 -2.109185 -1.568933 0.463894 9 1 0 -0.136191 -2.222197 -1.578356 10 1 0 -0.956691 0.443760 -2.772541 11 1 0 -1.691648 -1.151697 -3.138916 12 1 0 -2.664265 0.852448 -1.321386 13 1 0 -0.345754 -0.274598 1.476955 14 1 0 -0.740958 1.158801 0.466553 15 1 0 0.886540 0.587236 -1.021176 16 1 0 1.287430 -0.892082 -0.093063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390546 0.000000 3 C 2.414346 1.396088 0.000000 4 C 3.144266 2.705544 1.994046 0.000000 5 C 2.706537 2.707958 2.711523 1.388844 0.000000 6 C 1.996251 2.711886 3.111206 2.406464 1.393313 7 H 1.076256 2.113424 3.366245 3.996757 3.270993 8 H 2.121653 1.083773 2.107654 3.171612 3.002675 9 H 3.181709 3.016497 3.238776 2.121507 1.080136 10 H 2.391502 3.230978 3.376418 2.683769 2.105784 11 H 2.414921 3.336293 4.020127 3.384126 2.150629 12 H 1.074816 2.131306 2.759488 3.530473 3.291590 13 H 3.375209 2.129920 1.075467 2.412926 3.317876 14 H 2.731341 2.130906 1.075701 2.382928 3.243184 15 H 3.508966 3.284637 2.391706 1.076349 2.107212 16 H 4.012242 3.286298 2.419691 1.075639 2.136658 6 7 8 9 10 6 C 0.000000 7 H 2.426846 0.000000 8 H 3.230273 2.408897 0.000000 9 H 2.107045 3.490528 2.913803 0.000000 10 H 1.077127 2.980604 3.981668 3.034242 0.000000 11 H 1.074845 2.360232 3.650844 2.449646 1.794401 12 H 2.382385 1.796493 3.059154 3.988813 2.277868 13 H 4.005544 4.226888 2.410660 3.629323 4.352873 14 H 3.404534 3.784295 3.051652 3.997317 3.324087 15 H 2.714485 4.461947 3.978551 3.041273 2.546639 16 H 3.376663 4.816367 3.507894 2.449897 3.741678 11 12 13 14 15 11 H 0.000000 12 H 2.875064 0.000000 13 H 4.887433 3.804791 0.000000 14 H 4.386527 2.643801 1.797702 0.000000 15 H 3.762415 3.573329 2.915813 2.277888 0.000000 16 H 4.268434 4.490885 2.348092 2.938307 1.791783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249759 -0.957005 0.153838 2 6 0 1.320239 0.311769 -0.410841 3 6 0 0.696304 1.392239 0.215541 4 6 0 -1.247703 0.953250 0.149640 5 6 0 -1.315050 -0.311277 -0.420731 6 6 0 -0.698365 -1.388856 0.211601 7 1 0 1.606611 -1.781986 -0.438099 8 1 0 1.405552 0.376083 -1.489335 9 1 0 -1.409121 -0.377463 -1.494725 10 1 0 -0.802900 -1.438701 1.282484 11 1 0 -0.674895 -2.357597 -0.253458 12 1 0 1.444072 -1.073012 1.204559 13 1 0 0.677116 2.338932 -0.294393 14 1 0 0.779391 1.484637 1.284041 15 1 0 -1.449844 1.023159 1.204523 16 1 0 -1.607083 1.805228 -0.399887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5266296 4.0816485 2.5092979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9883817275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.596774171 A.U. after 14 cycles Convg = 0.5951D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011400114 -0.004141649 0.009246509 2 6 0.006364038 0.002947606 0.003803984 3 6 -0.011584378 -0.001468295 0.008222941 4 6 0.010221033 -0.002111627 -0.007664612 5 6 -0.004943303 -0.005289946 -0.005404889 6 6 0.013021239 0.000050924 -0.007126823 7 1 -0.001681688 0.001760294 0.001048777 8 1 -0.001521733 0.004876778 -0.002113925 9 1 0.001758116 0.002139201 0.000738382 10 1 -0.003765028 0.001860003 0.002739449 11 1 0.003359592 -0.002906150 -0.000030636 12 1 0.004825047 0.000969956 -0.001683844 13 1 -0.002072041 0.000748734 0.001332267 14 1 0.001052814 -0.000055241 -0.003367495 15 1 -0.004497466 0.003028217 0.003560639 16 1 0.000863874 -0.002408806 -0.003300723 ------------------------------------------------------------------- Cartesian Forces: Max 0.013021239 RMS 0.004929152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011871547 RMS 0.002936701 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20674 0.00323 0.00799 0.01910 0.01921 Eigenvalues --- 0.02222 0.02353 0.02657 0.02718 0.02797 Eigenvalues --- 0.02955 0.03330 0.03858 0.05000 0.05641 Eigenvalues --- 0.05720 0.06115 0.06274 0.06794 0.06851 Eigenvalues --- 0.07309 0.07958 0.09206 0.11529 0.13103 Eigenvalues --- 0.14615 0.16825 0.29656 0.35436 0.36005 Eigenvalues --- 0.38048 0.38194 0.38230 0.38469 0.38646 Eigenvalues --- 0.38752 0.38908 0.38925 0.39752 0.41142 Eigenvalues --- 0.45624 0.639671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R4 1 0.57320 -0.57293 -0.22914 0.22826 -0.22533 R1 D29 D24 D27 D25 1 0.22495 -0.09772 -0.09754 -0.09741 -0.09691 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06518 0.22495 -0.00023 -0.20674 2 R2 0.00417 -0.00187 0.00270 0.00323 3 R3 0.00346 -0.00349 -0.00028 0.00799 4 R4 -0.06433 -0.22533 0.00085 0.01910 5 R5 0.00000 0.00033 -0.00040 0.01921 6 R6 0.57952 0.57320 0.00015 0.02222 7 R7 -0.00417 0.00188 -0.00081 0.02353 8 R8 -0.00346 0.00364 -0.00012 0.02657 9 R9 -0.06435 -0.22914 0.00081 0.02718 10 R10 -0.00346 0.00360 0.00015 0.02797 11 R11 -0.00417 0.00202 0.00023 0.02955 12 R12 0.06340 0.22826 -0.00113 0.03330 13 R13 0.00000 -0.00036 0.00076 0.03858 14 R14 0.00346 -0.00351 -0.00346 0.05000 15 R15 0.00417 -0.00196 -0.00010 0.05641 16 R16 -0.57968 -0.57293 -0.00078 0.05720 17 A1 -0.04732 -0.03649 0.00141 0.06115 18 A2 -0.03258 -0.03531 0.00329 0.06274 19 A3 -0.02452 0.00145 -0.00021 0.06794 20 A4 -0.00439 -0.00415 0.00196 0.06851 21 A5 -0.00646 -0.00595 0.00160 0.07309 22 A6 0.01065 0.01000 0.00267 0.07958 23 A7 -0.10795 -0.08688 0.00363 0.09206 24 A8 0.04826 0.03571 0.00006 0.11529 25 A9 0.02907 0.03306 0.00256 0.13103 26 A10 -0.04908 -0.00601 0.00552 0.14615 27 A11 -0.00811 -0.01694 -0.01224 0.16825 28 A12 0.02365 -0.00182 0.00018 0.29656 29 A13 -0.10676 -0.09209 0.00394 0.35436 30 A14 -0.01178 -0.02118 -0.00154 0.36005 31 A15 -0.04617 -0.00129 0.00029 0.38048 32 A16 0.03334 0.04127 -0.00004 0.38194 33 A17 0.04768 0.03348 0.00010 0.38230 34 A18 0.02509 -0.00143 0.00098 0.38469 35 A19 0.00431 0.00440 -0.00200 0.38646 36 A20 0.00716 -0.00149 -0.00059 0.38752 37 A21 -0.01138 -0.00282 0.00053 0.38908 38 A22 -0.02946 -0.03896 -0.00003 0.38925 39 A23 -0.04891 -0.03422 0.00524 0.39752 40 A24 -0.02416 0.00195 -0.00264 0.41142 41 A25 0.10821 0.08577 0.00156 0.45624 42 A26 0.04932 0.00840 0.02116 0.63967 43 A27 0.00845 0.01794 0.000001000.00000 44 A28 0.10681 0.09432 0.000001000.00000 45 A29 0.01139 0.01984 0.000001000.00000 46 A30 0.04588 0.00074 0.000001000.00000 47 D1 0.16423 0.09542 0.000001000.00000 48 D2 0.16155 0.09271 0.000001000.00000 49 D3 -0.01134 -0.01629 0.000001000.00000 50 D4 -0.01402 -0.01900 0.000001000.00000 51 D5 0.05467 0.04573 0.000001000.00000 52 D6 0.16429 0.09428 0.000001000.00000 53 D7 -0.01235 -0.01670 0.000001000.00000 54 D8 0.05256 0.04397 0.000001000.00000 55 D9 0.16218 0.09253 0.000001000.00000 56 D10 -0.01446 -0.01845 0.000001000.00000 57 D11 -0.00321 -0.00588 0.000001000.00000 58 D12 -0.00597 0.00093 0.000001000.00000 59 D13 0.00652 -0.00619 0.000001000.00000 60 D14 -0.00951 -0.00057 0.000001000.00000 61 D15 -0.01227 0.00624 0.000001000.00000 62 D16 0.00022 -0.00088 0.000001000.00000 63 D17 0.00234 -0.00784 0.000001000.00000 64 D18 -0.00042 -0.00103 0.000001000.00000 65 D19 0.01207 -0.00815 0.000001000.00000 66 D20 -0.05588 -0.04725 0.000001000.00000 67 D21 -0.05290 -0.04662 0.000001000.00000 68 D22 0.00929 0.01673 0.000001000.00000 69 D23 0.01227 0.01736 0.000001000.00000 70 D24 -0.16585 -0.09754 0.000001000.00000 71 D25 -0.16287 -0.09691 0.000001000.00000 72 D26 0.01082 0.01865 0.000001000.00000 73 D27 -0.16544 -0.09741 0.000001000.00000 74 D28 0.01288 0.01835 0.000001000.00000 75 D29 -0.16338 -0.09772 0.000001000.00000 76 D30 0.05636 0.04692 0.000001000.00000 77 D31 0.05368 0.04420 0.000001000.00000 78 D32 0.00224 -0.00258 0.000001000.00000 79 D33 -0.00285 0.00318 0.000001000.00000 80 D34 0.00917 -0.00381 0.000001000.00000 81 D35 -0.00727 0.00184 0.000001000.00000 82 D36 -0.01236 0.00760 0.000001000.00000 83 D37 -0.00034 0.00060 0.000001000.00000 84 D38 0.00512 -0.00610 0.000001000.00000 85 D39 0.00003 -0.00033 0.000001000.00000 86 D40 0.01204 -0.00733 0.000001000.00000 87 D41 -0.05384 -0.04470 0.000001000.00000 88 D42 -0.05178 -0.04500 0.000001000.00000 RFO step: Lambda0=2.662274364D-07 Lambda=-3.87729821D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05418664 RMS(Int)= 0.00188529 Iteration 2 RMS(Cart)= 0.00196808 RMS(Int)= 0.00068723 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00068723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62775 -0.00134 0.00000 -0.01343 -0.01394 2.61381 R2 2.03383 -0.00015 0.00000 0.00016 0.00016 2.03398 R3 2.03111 0.00072 0.00000 0.00047 0.00047 2.03157 R4 2.63822 -0.00647 0.00000 -0.02477 -0.02502 2.61321 R5 2.04803 -0.00506 0.00000 -0.00310 -0.00310 2.04494 R6 3.76820 0.01179 0.00000 0.04304 0.04263 3.81083 R7 2.03234 -0.00006 0.00000 -0.00102 -0.00102 2.03132 R8 2.03278 0.00038 0.00000 0.00093 0.00093 2.03371 R9 2.62454 0.00093 0.00000 0.02032 0.02039 2.64492 R10 2.03400 0.00062 0.00000 -0.00108 -0.00108 2.03293 R11 2.03266 -0.00035 0.00000 0.00131 0.00131 2.03398 R12 2.63298 -0.00462 0.00000 0.00622 0.00696 2.63994 R13 2.04116 -0.00212 0.00000 0.00288 0.00288 2.04404 R14 2.03547 0.00035 0.00000 -0.00012 -0.00012 2.03535 R15 2.03116 -0.00020 0.00000 0.00031 0.00031 2.03147 R16 3.77237 0.01187 0.00000 0.03698 0.03736 3.80973 A1 2.04795 -0.00007 0.00000 -0.01639 -0.01641 2.03154 A2 2.07864 -0.00015 0.00000 0.04360 0.04271 2.12135 A3 1.97685 0.00066 0.00000 0.00202 0.00195 1.97881 A4 2.09590 0.00054 0.00000 0.01716 0.01670 2.11260 A5 2.05132 -0.00228 0.00000 -0.00799 -0.00953 2.04179 A6 2.02165 0.00179 0.00000 0.02164 0.02135 2.04301 A7 1.82399 0.00149 0.00000 -0.02119 -0.02080 1.80319 A8 2.06746 -0.00097 0.00000 0.00449 0.00388 2.07134 A9 2.06874 -0.00001 0.00000 0.01512 0.01491 2.08365 A10 1.73222 0.00325 0.00000 0.00523 0.00598 1.73820 A11 1.69818 -0.00444 0.00000 -0.02388 -0.02468 1.67350 A12 1.97876 0.00076 0.00000 0.00452 0.00437 1.98313 A13 1.83516 0.00231 0.00000 0.04925 0.04999 1.88515 A14 1.70762 -0.00662 0.00000 -0.07795 -0.07784 1.62978 A15 1.73984 0.00339 0.00000 0.04784 0.04831 1.78814 A16 2.04039 0.00213 0.00000 0.01524 0.01561 2.05600 A17 2.08881 -0.00299 0.00000 -0.03802 -0.03963 2.04918 A18 1.96763 0.00130 0.00000 0.00828 0.00926 1.97690 A19 2.09015 -0.00234 0.00000 -0.07404 -0.07366 2.01649 A20 2.05823 -0.00098 0.00000 0.02302 0.02342 2.08165 A21 2.02908 0.00314 0.00000 0.05134 0.05115 2.08024 A22 2.03090 0.00227 0.00000 -0.01103 -0.01036 2.02054 A23 2.10639 -0.00343 0.00000 -0.00874 -0.00993 2.09646 A24 1.97206 0.00123 0.00000 0.00719 0.00727 1.97932 A25 1.83237 0.00142 0.00000 -0.02425 -0.02462 1.80775 A26 1.74535 0.00269 0.00000 0.02587 0.02544 1.77079 A27 1.69592 -0.00487 0.00000 -0.04772 -0.04608 1.64983 A28 1.82502 0.00231 0.00000 0.05288 0.05348 1.87850 A29 1.70469 -0.00612 0.00000 -0.05205 -0.05143 1.65326 A30 1.73265 0.00346 0.00000 0.01510 0.01411 1.74676 D1 2.97482 0.00131 0.00000 0.00005 0.00003 2.97485 D2 0.34902 0.00072 0.00000 -0.07035 -0.06992 0.27910 D3 -0.81591 0.00226 0.00000 0.04701 0.04766 -0.76824 D4 2.84148 0.00167 0.00000 -0.02338 -0.02229 2.81919 D5 -1.12335 0.00396 0.00000 -0.03740 -0.03625 -1.15960 D6 -3.02946 -0.00057 0.00000 -0.03182 -0.03156 -3.06102 D7 0.74170 -0.00049 0.00000 -0.07363 -0.07350 0.66820 D8 1.51082 0.00341 0.00000 0.02348 0.02503 1.53585 D9 -0.39529 -0.00112 0.00000 0.02906 0.02973 -0.36556 D10 -2.90732 -0.00104 0.00000 -0.01274 -0.01222 -2.91954 D11 0.06199 -0.00101 0.00000 0.02490 0.02672 0.08871 D12 2.16855 -0.00058 0.00000 0.02631 0.02669 2.19524 D13 -2.11118 -0.00011 0.00000 0.02634 0.02559 -2.08559 D14 2.20418 -0.00019 0.00000 0.02433 0.02594 2.23011 D15 -1.97245 0.00024 0.00000 0.02575 0.02590 -1.94654 D16 0.03102 0.00071 0.00000 0.02577 0.02480 0.05582 D17 -2.06802 0.00025 0.00000 0.02442 0.02582 -2.04220 D18 0.03854 0.00067 0.00000 0.02583 0.02579 0.06432 D19 2.04200 0.00114 0.00000 0.02586 0.02469 2.06669 D20 1.06512 -0.00278 0.00000 -0.06986 -0.06927 0.99585 D21 -1.58121 -0.00329 0.00000 -0.08549 -0.08535 -1.66656 D22 -0.80600 0.00283 0.00000 -0.01294 -0.01286 -0.81886 D23 2.83086 0.00232 0.00000 -0.02857 -0.02893 2.80193 D24 2.99871 0.00161 0.00000 0.00613 0.00582 3.00452 D25 0.35238 0.00110 0.00000 -0.00950 -0.01026 0.34212 D26 0.72574 -0.00110 0.00000 -0.01433 -0.01457 0.71117 D27 -3.05770 -0.00046 0.00000 -0.03241 -0.03269 -3.09039 D28 -2.90314 -0.00169 0.00000 -0.00595 -0.00606 -2.90920 D29 -0.40340 -0.00106 0.00000 -0.02403 -0.02418 -0.42758 D30 1.05627 -0.00285 0.00000 -0.00811 -0.00769 1.04858 D31 -1.56953 -0.00345 0.00000 -0.07850 -0.07764 -1.64717 D32 0.07127 0.00153 0.00000 0.07262 0.07156 0.14283 D33 -2.02073 0.00069 0.00000 0.08802 0.08757 -1.93316 D34 2.25676 0.00012 0.00000 0.08980 0.08951 2.34627 D35 -2.05809 -0.00007 0.00000 0.08875 0.08836 -1.96973 D36 2.13310 -0.00091 0.00000 0.10415 0.10437 2.23747 D37 0.12740 -0.00147 0.00000 0.10593 0.10631 0.23371 D38 2.21376 -0.00012 0.00000 0.09304 0.09305 2.30682 D39 0.12176 -0.00095 0.00000 0.10843 0.10906 0.23082 D40 -1.88393 -0.00152 0.00000 0.11021 0.11100 -1.77293 D41 -1.13167 0.00388 0.00000 0.02091 0.02000 -1.11167 D42 1.52264 0.00329 0.00000 0.02929 0.02851 1.55114 Item Value Threshold Converged? Maximum Force 0.011872 0.000450 NO RMS Force 0.002937 0.000300 NO Maximum Displacement 0.214434 0.001800 NO RMS Displacement 0.054446 0.001200 NO Predicted change in Energy=-2.275081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556743 -0.195816 -1.071475 2 6 0 -1.971047 -0.527116 0.136980 3 6 0 -0.833587 0.122626 0.580034 4 6 0 0.572086 -0.442015 -0.751113 5 6 0 -0.054917 -1.198342 -1.748013 6 6 0 -1.101898 -0.561184 -2.418424 7 1 0 -3.338819 -0.848511 -1.419110 8 1 0 -2.140177 -1.530235 0.505978 9 1 0 -0.057240 -2.277221 -1.670526 10 1 0 -0.941211 0.476279 -2.659068 11 1 0 -1.665522 -1.090480 -3.165293 12 1 0 -2.692335 0.828404 -1.368709 13 1 0 -0.366899 -0.215260 1.487507 14 1 0 -0.729024 1.179999 0.409086 15 1 0 0.846052 0.571057 -0.987601 16 1 0 1.293132 -0.943218 -0.128713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383171 0.000000 3 C 2.407936 1.382851 0.000000 4 C 3.154809 2.695083 2.016603 0.000000 5 C 2.778830 2.770432 2.787666 1.399633 0.000000 6 C 2.016021 2.699383 3.087124 2.365661 1.396994 7 H 1.076338 2.096547 3.349010 3.988313 3.318821 8 H 2.107738 1.082133 2.108224 3.181331 3.088517 9 H 3.307360 3.161108 3.380385 2.146940 1.081661 10 H 2.362648 3.144081 3.260128 2.602619 2.102354 11 H 2.445153 3.363886 4.023831 3.354946 2.148108 12 H 1.075063 2.150532 2.784002 3.556941 3.347767 13 H 3.368113 2.120016 1.074929 2.438140 3.395934 14 H 2.724974 2.128592 1.076194 2.381150 3.280853 15 H 3.489147 3.225944 2.340888 1.075779 2.126204 16 H 4.033479 3.301302 2.482192 1.076333 2.122370 6 7 8 9 10 6 C 0.000000 7 H 2.466779 0.000000 8 H 3.251032 2.368006 0.000000 9 H 2.143699 3.587922 3.103835 0.000000 10 H 1.077061 3.006841 3.934607 3.056204 0.000000 11 H 1.075007 2.430561 3.727857 2.495847 1.798785 12 H 2.358462 1.797923 3.063088 4.084082 2.203509 13 H 3.989509 4.204966 2.416003 3.784276 4.242893 14 H 3.341491 3.777325 3.057140 4.090043 3.154966 15 H 2.669032 4.440104 3.945094 3.065128 2.448896 16 H 3.335400 4.809269 3.540484 2.445456 3.661960 11 12 13 14 15 11 H 0.000000 12 H 2.822087 0.000000 13 H 4.909275 3.828166 0.000000 14 H 4.336853 2.671847 1.800242 0.000000 15 H 3.716323 3.568144 2.866305 2.191440 0.000000 16 H 4.242186 4.534333 2.428537 2.981005 1.797387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194584 -1.056955 0.122347 2 6 0 1.338528 0.206392 -0.422077 3 6 0 0.834221 1.321810 0.221190 4 6 0 -1.161194 1.041320 0.141625 5 6 0 -1.399050 -0.218992 -0.418742 6 6 0 -0.803633 -1.294913 0.244178 7 1 0 1.470362 -1.884217 -0.508595 8 1 0 1.454162 0.267926 -1.496253 9 1 0 -1.597718 -0.297342 -1.479111 10 1 0 -0.832204 -1.255738 1.320147 11 1 0 -0.898930 -2.290659 -0.149585 12 1 0 1.365963 -1.241889 1.167426 13 1 0 0.900829 2.275210 -0.270811 14 1 0 0.894083 1.384916 1.293863 15 1 0 -1.282770 1.148602 1.205114 16 1 0 -1.494503 1.901224 -0.413320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949445 3.9617615 2.4884658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4335082388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.597553768 A.U. after 15 cycles Convg = 0.3544D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009710710 -0.007280931 -0.000354058 2 6 -0.001108508 0.002633583 0.004073428 3 6 0.000073136 -0.001457656 0.008950509 4 6 0.014500458 -0.012207859 -0.007868134 5 6 -0.011739583 0.013853138 0.007077750 6 6 0.010737686 -0.008025324 -0.013583930 7 1 -0.001688540 0.002415462 -0.000841218 8 1 0.001007769 0.003912755 -0.001577393 9 1 0.000030998 0.005071890 -0.000031031 10 1 -0.002641212 0.000040368 0.001236387 11 1 0.000667786 -0.001153198 -0.000361397 12 1 0.003868974 0.000611437 0.002550560 13 1 -0.001062101 0.000800179 0.001236483 14 1 -0.001103518 -0.001053356 -0.001912053 15 1 -0.002527717 0.000233878 0.000462113 16 1 0.000695082 0.001605633 0.000941984 ------------------------------------------------------------------- Cartesian Forces: Max 0.014500458 RMS 0.005637977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012127091 RMS 0.002725222 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20660 -0.00451 0.01147 0.01907 0.01934 Eigenvalues --- 0.02223 0.02496 0.02660 0.02764 0.02872 Eigenvalues --- 0.02938 0.03477 0.04319 0.04945 0.05620 Eigenvalues --- 0.05708 0.06103 0.06431 0.06807 0.06845 Eigenvalues --- 0.07524 0.08070 0.09271 0.11622 0.13488 Eigenvalues --- 0.14615 0.17610 0.29571 0.35421 0.35998 Eigenvalues --- 0.38047 0.38193 0.38229 0.38493 0.38636 Eigenvalues --- 0.38755 0.38913 0.38924 0.39689 0.41163 Eigenvalues --- 0.45938 0.642751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R4 1 0.57377 -0.57325 -0.22824 0.22824 -0.22589 R1 D29 D27 A28 D24 1 0.22457 -0.09695 -0.09672 0.09578 -0.09566 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06476 0.22457 0.00011 -0.20660 2 R2 0.00417 -0.00187 0.00344 -0.00451 3 R3 0.00346 -0.00349 0.00088 0.01147 4 R4 -0.06408 -0.22589 -0.00098 0.01907 5 R5 0.00000 0.00030 -0.00091 0.01934 6 R6 0.57958 0.57377 -0.00009 0.02223 7 R7 -0.00417 0.00189 0.00089 0.02496 8 R8 -0.00346 0.00362 0.00088 0.02660 9 R9 -0.06462 -0.22824 -0.00075 0.02764 10 R10 -0.00346 0.00359 -0.00181 0.02872 11 R11 -0.00417 0.00203 -0.00019 0.02938 12 R12 0.06401 0.22824 0.00132 0.03477 13 R13 0.00000 -0.00038 0.00498 0.04319 14 R14 0.00346 -0.00351 -0.00020 0.04945 15 R15 0.00417 -0.00196 -0.00016 0.05620 16 R16 -0.57942 -0.57325 0.00034 0.05708 17 A1 -0.04450 -0.03501 0.00072 0.06103 18 A2 -0.02881 -0.03159 -0.00164 0.06431 19 A3 -0.02174 0.00297 -0.00056 0.06807 20 A4 -0.00678 -0.00643 -0.00268 0.06845 21 A5 -0.00624 -0.00550 -0.00374 0.07524 22 A6 0.01289 0.01183 -0.00299 0.08070 23 A7 -0.10778 -0.08639 -0.00220 0.09271 24 A8 0.04650 0.03502 -0.00086 0.11622 25 A9 0.02545 0.02988 -0.00697 0.13488 26 A10 -0.04838 -0.00575 -0.00054 0.14615 27 A11 -0.00775 -0.01639 0.00789 0.17610 28 A12 0.02156 -0.00305 -0.00008 0.29571 29 A13 -0.10703 -0.09050 0.00290 0.35421 30 A14 -0.01242 -0.02217 -0.00027 0.35998 31 A15 -0.04693 -0.00257 0.00016 0.38047 32 A16 0.03164 0.03974 0.00003 0.38193 33 A17 0.05378 0.03644 0.00008 0.38229 34 A18 0.02502 -0.00013 -0.00200 0.38493 35 A19 0.00681 0.00679 -0.00080 0.38636 36 A20 0.00534 -0.00298 0.00106 0.38755 37 A21 -0.01201 -0.00357 -0.00101 0.38913 38 A22 -0.02795 -0.03804 -0.00006 0.38924 39 A23 -0.05511 -0.03741 0.00246 0.39689 40 A24 -0.02399 0.00114 -0.00463 0.41163 41 A25 0.10654 0.08317 0.01005 0.45938 42 A26 0.04976 0.00942 0.01768 0.64275 43 A27 0.00755 0.01667 0.000001000.00000 44 A28 0.10905 0.09578 0.000001000.00000 45 A29 0.01193 0.02068 0.000001000.00000 46 A30 0.04502 0.00029 0.000001000.00000 47 D1 0.16525 0.09544 0.000001000.00000 48 D2 0.16229 0.09268 0.000001000.00000 49 D3 -0.01243 -0.01753 0.000001000.00000 50 D4 -0.01540 -0.02028 0.000001000.00000 51 D5 0.05530 0.04600 0.000001000.00000 52 D6 0.16510 0.09466 0.000001000.00000 53 D7 -0.01356 -0.01782 0.000001000.00000 54 D8 0.05360 0.04453 0.000001000.00000 55 D9 0.16340 0.09319 0.000001000.00000 56 D10 -0.01525 -0.01929 0.000001000.00000 57 D11 -0.00638 -0.00820 0.000001000.00000 58 D12 -0.00524 0.00201 0.000001000.00000 59 D13 0.00954 -0.00455 0.000001000.00000 60 D14 -0.01273 -0.00287 0.000001000.00000 61 D15 -0.01158 0.00735 0.000001000.00000 62 D16 0.00320 0.00079 0.000001000.00000 63 D17 -0.00166 -0.01098 0.000001000.00000 64 D18 -0.00051 -0.00077 0.000001000.00000 65 D19 0.01427 -0.00733 0.000001000.00000 66 D20 -0.05787 -0.04870 0.000001000.00000 67 D21 -0.05482 -0.04831 0.000001000.00000 68 D22 0.00938 0.01637 0.000001000.00000 69 D23 0.01243 0.01677 0.000001000.00000 70 D24 -0.16301 -0.09566 0.000001000.00000 71 D25 -0.15996 -0.09526 0.000001000.00000 72 D26 0.01079 0.01816 0.000001000.00000 73 D27 -0.16373 -0.09672 0.000001000.00000 74 D28 0.01278 0.01794 0.000001000.00000 75 D29 -0.16174 -0.09695 0.000001000.00000 76 D30 0.05921 0.04811 0.000001000.00000 77 D31 0.05624 0.04535 0.000001000.00000 78 D32 0.00351 -0.00161 0.000001000.00000 79 D33 -0.00055 0.00527 0.000001000.00000 80 D34 0.01358 -0.00080 0.000001000.00000 81 D35 -0.00845 0.00124 0.000001000.00000 82 D36 -0.01251 0.00812 0.000001000.00000 83 D37 0.00162 0.00206 0.000001000.00000 84 D38 0.00308 -0.00789 0.000001000.00000 85 D39 -0.00098 -0.00101 0.000001000.00000 86 D40 0.01315 -0.00708 0.000001000.00000 87 D41 -0.05415 -0.04500 0.000001000.00000 88 D42 -0.05216 -0.04523 0.000001000.00000 RFO step: Lambda0=6.203950303D-08 Lambda=-7.18922029D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09607575 RMS(Int)= 0.00531125 Iteration 2 RMS(Cart)= 0.00634980 RMS(Int)= 0.00195091 Iteration 3 RMS(Cart)= 0.00002360 RMS(Int)= 0.00195082 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00195082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61381 0.00461 0.00000 0.04664 0.04490 2.65872 R2 2.03398 0.00003 0.00000 -0.00055 -0.00055 2.03343 R3 2.03157 -0.00061 0.00000 -0.00502 -0.00502 2.02656 R4 2.61321 0.00206 0.00000 0.00237 -0.00024 2.61297 R5 2.04494 -0.00432 0.00000 -0.00748 -0.00748 2.03745 R6 3.81083 0.00756 0.00000 0.05038 0.05107 3.86190 R7 2.03132 0.00033 0.00000 -0.00072 -0.00072 2.03060 R8 2.03371 -0.00084 0.00000 -0.00267 -0.00267 2.03105 R9 2.64492 -0.00226 0.00000 -0.01471 -0.01193 2.63299 R10 2.03293 -0.00053 0.00000 -0.00234 -0.00234 2.03059 R11 2.03398 0.00026 0.00000 -0.00236 -0.00236 2.03162 R12 2.63994 -0.00428 0.00000 -0.05418 -0.05320 2.58674 R13 2.04404 -0.00506 0.00000 -0.00596 -0.00596 2.03808 R14 2.03535 -0.00063 0.00000 -0.00010 -0.00010 2.03525 R15 2.03147 0.00047 0.00000 -0.00285 -0.00285 2.02862 R16 3.80973 0.00757 0.00000 0.04536 0.04507 3.85480 A1 2.03154 0.00064 0.00000 -0.01991 -0.02127 2.01027 A2 2.12135 -0.00142 0.00000 0.01487 0.01766 2.13901 A3 1.97881 0.00060 0.00000 0.01776 0.01722 1.99603 A4 2.11260 0.00607 0.00000 0.02392 0.02275 2.13535 A5 2.04179 -0.00301 0.00000 0.01032 0.01098 2.05277 A6 2.04301 -0.00313 0.00000 -0.02324 -0.02384 2.01917 A7 1.80319 -0.00136 0.00000 -0.03300 -0.03940 1.76380 A8 2.07134 -0.00055 0.00000 0.01656 0.01668 2.08802 A9 2.08365 -0.00008 0.00000 -0.01614 -0.01504 2.06861 A10 1.73820 0.00309 0.00000 -0.00597 -0.00348 1.73472 A11 1.67350 -0.00130 0.00000 0.00951 0.01136 1.68486 A12 1.98313 0.00047 0.00000 0.01712 0.01652 1.99966 A13 1.88515 -0.00332 0.00000 -0.05204 -0.04984 1.83530 A14 1.62978 0.00016 0.00000 -0.05883 -0.05858 1.57120 A15 1.78814 0.00032 0.00000 0.00051 0.00054 1.78868 A16 2.05600 -0.00134 0.00000 0.03480 0.03057 2.08657 A17 2.04918 0.00340 0.00000 0.03275 0.03152 2.08070 A18 1.97690 -0.00031 0.00000 0.00324 0.00152 1.97842 A19 2.01649 0.01213 0.00000 0.12180 0.11645 2.13295 A20 2.08165 -0.00552 0.00000 -0.01917 -0.02080 2.06085 A21 2.08024 -0.00501 0.00000 -0.04286 -0.04538 2.03486 A22 2.02054 0.00033 0.00000 0.01566 0.00847 2.02901 A23 2.09646 0.00158 0.00000 0.06801 0.06614 2.16260 A24 1.97932 -0.00025 0.00000 0.00404 0.00175 1.98108 A25 1.80775 0.00007 0.00000 0.04189 0.03751 1.84526 A26 1.77079 0.00183 0.00000 0.00791 0.01156 1.78235 A27 1.64983 -0.00155 0.00000 -0.07236 -0.07246 1.57737 A28 1.87850 -0.00464 0.00000 -0.12762 -0.12618 1.75232 A29 1.65326 -0.00032 0.00000 -0.01182 -0.01158 1.64168 A30 1.74676 0.00238 0.00000 0.00157 0.00355 1.75031 D1 2.97485 -0.00016 0.00000 -0.05219 -0.05511 2.91974 D2 0.27910 0.00091 0.00000 -0.07307 -0.07437 0.20472 D3 -0.76824 -0.00024 0.00000 -0.02409 -0.02530 -0.79354 D4 2.81919 0.00083 0.00000 -0.04498 -0.04456 2.77463 D5 -1.15960 0.00298 0.00000 -0.02756 -0.02693 -1.18653 D6 -3.06102 0.00035 0.00000 -0.00576 -0.00360 -3.06462 D7 0.66820 0.00049 0.00000 -0.04362 -0.04342 0.62478 D8 1.53585 0.00194 0.00000 0.00153 0.00022 1.53607 D9 -0.36556 -0.00069 0.00000 0.02334 0.02355 -0.34202 D10 -2.91954 -0.00055 0.00000 -0.01453 -0.01627 -2.93581 D11 0.08871 0.00197 0.00000 0.15077 0.15114 0.23985 D12 2.19524 -0.00028 0.00000 0.15055 0.15186 2.34709 D13 -2.08559 -0.00051 0.00000 0.13809 0.13849 -1.94710 D14 2.23011 0.00209 0.00000 0.15480 0.15453 2.38465 D15 -1.94654 -0.00016 0.00000 0.15458 0.15525 -1.79129 D16 0.05582 -0.00039 0.00000 0.14212 0.14188 0.19770 D17 -2.04220 0.00287 0.00000 0.17356 0.17362 -1.86859 D18 0.06432 0.00062 0.00000 0.17334 0.17433 0.23866 D19 2.06669 0.00039 0.00000 0.16088 0.16097 2.22766 D20 0.99585 0.00098 0.00000 0.02304 0.02384 1.01969 D21 -1.66656 -0.00118 0.00000 -0.09336 -0.09451 -1.76106 D22 -0.81886 0.00348 0.00000 0.11124 0.11309 -0.70576 D23 2.80193 0.00133 0.00000 -0.00516 -0.00526 2.79667 D24 3.00452 0.00102 0.00000 0.00567 0.00630 3.01082 D25 0.34212 -0.00113 0.00000 -0.11072 -0.11205 0.23007 D26 0.71117 -0.00348 0.00000 -0.20952 -0.21057 0.50060 D27 -3.09039 -0.00103 0.00000 -0.07282 -0.07142 3.12137 D28 -2.90920 -0.00148 0.00000 -0.08639 -0.08760 -2.99681 D29 -0.42758 0.00097 0.00000 0.05031 0.05155 -0.37603 D30 1.04858 -0.00269 0.00000 -0.07882 -0.08233 0.96625 D31 -1.64717 -0.00162 0.00000 -0.09971 -0.10159 -1.74877 D32 0.14283 -0.00098 0.00000 0.12794 0.12518 0.26801 D33 -1.93316 0.00004 0.00000 0.15029 0.14798 -1.78518 D34 2.34627 -0.00003 0.00000 0.14863 0.14828 2.49455 D35 -1.96973 -0.00245 0.00000 0.13059 0.12879 -1.84094 D36 2.23747 -0.00143 0.00000 0.15295 0.15159 2.38905 D37 0.23371 -0.00151 0.00000 0.15128 0.15189 0.38560 D38 2.30682 -0.00301 0.00000 0.12960 0.12749 2.43430 D39 0.23082 -0.00198 0.00000 0.15195 0.15029 0.38111 D40 -1.77293 -0.00206 0.00000 0.15028 0.15059 -1.62234 D41 -1.11167 -0.00056 0.00000 -0.12837 -0.13019 -1.24186 D42 1.55114 0.00144 0.00000 -0.00523 -0.00722 1.54392 Item Value Threshold Converged? Maximum Force 0.012127 0.000450 NO RMS Force 0.002725 0.000300 NO Maximum Displacement 0.316959 0.001800 NO RMS Displacement 0.097781 0.001200 NO Predicted change in Energy=-5.522766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553257 -0.276813 -1.080465 2 6 0 -1.937218 -0.519746 0.160880 3 6 0 -0.820245 0.178282 0.581666 4 6 0 0.587327 -0.505187 -0.732876 5 6 0 -0.133764 -1.146974 -1.737604 6 6 0 -1.085480 -0.500528 -2.479272 7 1 0 -3.272305 -1.016239 -1.387215 8 1 0 -2.075850 -1.491985 0.605839 9 1 0 -0.189471 -2.223776 -1.713750 10 1 0 -0.946217 0.558929 -2.613824 11 1 0 -1.643989 -0.962925 -3.270889 12 1 0 -2.755368 0.712909 -1.440549 13 1 0 -0.342470 -0.090801 1.505773 14 1 0 -0.736359 1.217660 0.321253 15 1 0 0.931792 0.500794 -0.887742 16 1 0 1.234724 -1.084632 -0.099684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406933 0.000000 3 C 2.443998 1.382726 0.000000 4 C 3.168003 2.678122 2.043627 0.000000 5 C 2.653857 2.692601 2.758002 1.393320 0.000000 6 C 2.039873 2.774209 3.146503 2.418306 1.368842 7 H 1.076046 2.103702 3.363922 3.947923 3.160745 8 H 2.132647 1.078172 2.089718 3.139815 3.063079 9 H 3.127171 3.077755 3.381818 2.125812 1.078506 10 H 2.373233 3.137612 3.220547 2.649918 2.082774 11 H 2.468901 3.472669 4.101596 3.410250 2.160005 12 H 1.072408 2.180226 2.849541 3.627419 3.228036 13 H 3.407464 2.129777 1.074545 2.459225 3.417390 14 H 2.738500 2.118103 1.074783 2.414857 3.192727 15 H 3.575945 3.220610 2.309288 1.074541 2.138414 16 H 3.995410 3.232368 2.506409 1.075086 2.135281 6 7 8 9 10 6 C 0.000000 7 H 2.498150 0.000000 8 H 3.388470 2.372784 0.000000 9 H 2.087688 3.326956 3.078057 0.000000 10 H 1.077009 3.065356 3.981024 3.020967 0.000000 11 H 1.073499 2.490479 3.936423 2.475894 1.798515 12 H 2.310823 1.805552 3.083992 3.909294 2.161784 13 H 4.074375 4.220159 2.403706 3.865012 4.213994 14 H 3.304088 3.786844 3.036018 4.035319 3.015401 15 H 2.757717 4.497254 3.904851 3.059870 2.551403 16 H 3.374458 4.687827 3.409340 2.435404 3.711967 11 12 13 14 15 11 H 0.000000 12 H 2.719140 0.000000 13 H 5.027032 3.892151 0.000000 14 H 4.299096 2.726742 1.808399 0.000000 15 H 3.802172 3.734399 2.775364 2.181351 0.000000 16 H 4.284664 4.577107 2.460230 3.059886 1.796212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306174 1.555325 0.061712 2 6 0 -1.224023 0.590236 -0.391738 3 6 0 -1.462271 -0.585098 0.296565 4 6 0 0.323244 -1.549515 0.055219 5 6 0 1.203054 -0.575515 -0.412323 6 6 0 1.464801 0.569328 0.290921 7 1 0 -0.050153 2.316004 -0.655013 8 1 0 -1.444066 0.566737 -1.446955 9 1 0 1.422492 -0.554347 -1.468057 10 1 0 1.376113 0.501233 1.362110 11 1 0 2.150404 1.328545 -0.034560 12 1 0 -0.266436 1.878791 1.083402 13 1 0 -2.118977 -1.323866 -0.124867 14 1 0 -1.445181 -0.563129 1.370988 15 1 0 0.324828 -1.808475 1.098088 16 1 0 0.059187 -2.370058 -0.587272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4955349 4.0286220 2.4856142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3489326739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.595583870 A.U. after 15 cycles Convg = 0.3818D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001349653 -0.010257709 0.019813479 2 6 -0.012951516 0.009868488 -0.005622407 3 6 -0.008169997 -0.001678856 0.001714543 4 6 0.000512579 -0.000526045 -0.008140408 5 6 0.022861416 -0.012257873 -0.003402373 6 6 -0.000412940 0.014618447 -0.000466827 7 1 -0.003040917 0.003516722 -0.001516607 8 1 -0.000976726 -0.000129103 -0.004001585 9 1 0.000934945 0.001121588 0.002773322 10 1 -0.000900497 -0.000071301 -0.002362888 11 1 0.002465986 -0.005455977 0.002011482 12 1 0.001055739 0.002473150 0.004906675 13 1 -0.001588853 0.000694889 0.000841158 14 1 0.001795604 -0.000151194 -0.001298716 15 1 0.000105037 -0.000308234 -0.003449178 16 1 -0.000340209 -0.001456992 -0.001799668 ------------------------------------------------------------------- Cartesian Forces: Max 0.022861416 RMS 0.006436684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018153995 RMS 0.004274756 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20651 -0.00238 0.01138 0.01911 0.01950 Eigenvalues --- 0.02243 0.02545 0.02717 0.02795 0.02930 Eigenvalues --- 0.02972 0.03520 0.04743 0.04982 0.05669 Eigenvalues --- 0.05745 0.06186 0.06494 0.06887 0.06926 Eigenvalues --- 0.07566 0.08229 0.09613 0.12149 0.14265 Eigenvalues --- 0.14616 0.18800 0.29761 0.35509 0.35990 Eigenvalues --- 0.38048 0.38195 0.38227 0.38511 0.38677 Eigenvalues --- 0.38755 0.38916 0.38926 0.40086 0.41018 Eigenvalues --- 0.46099 0.649811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.57328 -0.57220 -0.23029 0.22751 0.22621 R4 D29 D27 D24 D25 1 -0.22520 -0.10009 -0.09937 -0.09880 -0.09762 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06803 0.22621 0.00010 -0.20651 2 R2 0.00418 -0.00189 0.00294 -0.00238 3 R3 0.00347 -0.00347 0.00024 0.01138 4 R4 -0.06239 -0.22520 0.00057 0.01911 5 R5 0.00000 0.00024 0.00117 0.01950 6 R6 0.58100 0.57328 0.00047 0.02243 7 R7 -0.00417 0.00188 -0.00031 0.02545 8 R8 -0.00346 0.00365 -0.00094 0.02717 9 R9 -0.06701 -0.23029 0.00043 0.02795 10 R10 -0.00346 0.00357 -0.00214 0.02930 11 R11 -0.00417 0.00203 -0.00333 0.02972 12 R12 0.06084 0.22751 0.00395 0.03520 13 R13 0.00000 -0.00032 -0.00566 0.04743 14 R14 0.00347 -0.00352 0.00311 0.04982 15 R15 0.00418 -0.00195 -0.00028 0.05669 16 R16 -0.57990 -0.57220 0.00157 0.05745 17 A1 -0.04543 -0.03522 -0.00360 0.06186 18 A2 -0.02682 -0.03045 0.00226 0.06494 19 A3 -0.01892 0.00431 0.00268 0.06887 20 A4 -0.01084 -0.01129 0.00090 0.06926 21 A5 -0.00283 -0.00267 -0.00196 0.07566 22 A6 0.01389 0.01398 -0.00718 0.08229 23 A7 -0.10777 -0.08809 0.00986 0.09613 24 A8 0.04621 0.03562 0.00049 0.12149 25 A9 0.02060 0.02646 0.01432 0.14265 26 A10 -0.05168 -0.00694 -0.00077 0.14616 27 A11 -0.00457 -0.01389 -0.02054 0.18800 28 A12 0.02088 -0.00393 -0.00056 0.29761 29 A13 -0.10684 -0.09158 0.00269 0.35509 30 A14 -0.00968 -0.01915 0.00117 0.35990 31 A15 -0.04519 -0.00084 -0.00019 0.38048 32 A16 0.02559 0.03453 0.00012 0.38195 33 A17 0.04608 0.03206 0.00001 0.38227 34 A18 0.01901 -0.00409 0.00169 0.38511 35 A19 0.01140 0.01199 0.00434 0.38677 36 A20 0.00406 -0.00458 -0.00205 0.38755 37 A21 -0.01551 -0.00727 0.00114 0.38916 38 A22 -0.01641 -0.02828 -0.00005 0.38926 39 A23 -0.04612 -0.03344 -0.01515 0.40086 40 A24 -0.01839 0.00564 0.00936 0.41018 41 A25 0.10931 0.08702 -0.00900 0.46099 42 A26 0.05062 0.00945 0.01674 0.64981 43 A27 0.00468 0.01404 0.000001000.00000 44 A28 0.10505 0.09538 0.000001000.00000 45 A29 0.00941 0.01702 0.000001000.00000 46 A30 0.04476 -0.00127 0.000001000.00000 47 D1 0.16494 0.09587 0.000001000.00000 48 D2 0.16094 0.09237 0.000001000.00000 49 D3 -0.01357 -0.01859 0.000001000.00000 50 D4 -0.01756 -0.02209 0.000001000.00000 51 D5 0.04725 0.04101 0.000001000.00000 52 D6 0.16314 0.09374 0.000001000.00000 53 D7 -0.01676 -0.02013 0.000001000.00000 54 D8 0.04753 0.04082 0.000001000.00000 55 D9 0.16342 0.09356 0.000001000.00000 56 D10 -0.01648 -0.02032 0.000001000.00000 57 D11 -0.01303 -0.01309 0.000001000.00000 58 D12 -0.00651 0.00228 0.000001000.00000 59 D13 0.00624 -0.00665 0.000001000.00000 60 D14 -0.01603 -0.00586 0.000001000.00000 61 D15 -0.00951 0.00951 0.000001000.00000 62 D16 0.00323 0.00058 0.000001000.00000 63 D17 -0.00636 -0.01473 0.000001000.00000 64 D18 0.00016 0.00065 0.000001000.00000 65 D19 0.01291 -0.00828 0.000001000.00000 66 D20 -0.05599 -0.04807 0.000001000.00000 67 D21 -0.05261 -0.04689 0.000001000.00000 68 D22 0.01222 0.01891 0.000001000.00000 69 D23 0.01560 0.02009 0.000001000.00000 70 D24 -0.16655 -0.09880 0.000001000.00000 71 D25 -0.16317 -0.09762 0.000001000.00000 72 D26 0.01455 0.02152 0.000001000.00000 73 D27 -0.16701 -0.09937 0.000001000.00000 74 D28 0.01491 0.02079 0.000001000.00000 75 D29 -0.16665 -0.10009 0.000001000.00000 76 D30 0.05829 0.04783 0.000001000.00000 77 D31 0.05429 0.04433 0.000001000.00000 78 D32 0.00915 0.00229 0.000001000.00000 79 D33 0.00526 0.01050 0.000001000.00000 80 D34 0.01474 0.00094 0.000001000.00000 81 D35 -0.00877 0.00103 0.000001000.00000 82 D36 -0.01266 0.00924 0.000001000.00000 83 D37 -0.00318 -0.00032 0.000001000.00000 84 D38 0.00412 -0.00779 0.000001000.00000 85 D39 0.00023 0.00042 0.000001000.00000 86 D40 0.00971 -0.00914 0.000001000.00000 87 D41 -0.04772 -0.04111 0.000001000.00000 88 D42 -0.04737 -0.04184 0.000001000.00000 RFO step: Lambda0=4.904463234D-08 Lambda=-9.62202184D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.09333858 RMS(Int)= 0.00330208 Iteration 2 RMS(Cart)= 0.00443543 RMS(Int)= 0.00068602 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00068598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65872 -0.01815 0.00000 -0.04312 -0.04331 2.61541 R2 2.03343 0.00005 0.00000 0.00088 0.00088 2.03431 R3 2.02656 0.00044 0.00000 0.00122 0.00122 2.02778 R4 2.61297 -0.00086 0.00000 0.01437 0.01419 2.62716 R5 2.03745 -0.00141 0.00000 -0.01070 -0.01070 2.02675 R6 3.86190 0.01419 0.00000 0.14882 0.14876 4.01065 R7 2.03060 -0.00016 0.00000 -0.00190 -0.00190 2.02870 R8 2.03105 0.00031 0.00000 0.00219 0.00219 2.03323 R9 2.63299 -0.01019 0.00000 -0.03081 -0.03063 2.60237 R10 2.03059 0.00024 0.00000 -0.00426 -0.00426 2.02633 R11 2.03162 -0.00048 0.00000 0.00020 0.00020 2.03182 R12 2.58674 0.00847 0.00000 0.03151 0.03171 2.61844 R13 2.03808 -0.00111 0.00000 -0.00854 -0.00854 2.02954 R14 2.03525 0.00011 0.00000 -0.00196 -0.00196 2.03329 R15 2.02862 -0.00042 0.00000 -0.00181 -0.00181 2.02681 R16 3.85480 0.01492 0.00000 0.15833 0.15839 4.01319 A1 2.01027 0.00146 0.00000 0.01399 0.01462 2.02489 A2 2.13901 -0.00285 0.00000 -0.03808 -0.03644 2.10257 A3 1.99603 -0.00001 0.00000 -0.00070 -0.00347 1.99256 A4 2.13535 -0.00556 0.00000 -0.01961 -0.02035 2.11500 A5 2.05277 0.00002 0.00000 -0.00349 -0.00371 2.04906 A6 2.01917 0.00472 0.00000 0.03560 0.03600 2.05517 A7 1.76380 0.00816 0.00000 0.02741 0.02695 1.79074 A8 2.08802 0.00033 0.00000 0.02223 0.02205 2.11007 A9 2.06861 -0.00234 0.00000 -0.05033 -0.05051 2.01810 A10 1.73472 -0.00262 0.00000 -0.01155 -0.01103 1.72369 A11 1.68486 -0.00344 0.00000 0.02039 0.02060 1.70545 A12 1.99966 0.00069 0.00000 0.00843 0.00826 2.00792 A13 1.83530 -0.00062 0.00000 -0.03518 -0.03584 1.79947 A14 1.57120 -0.00017 0.00000 -0.01027 -0.01019 1.56100 A15 1.78868 0.00339 0.00000 -0.00197 -0.00134 1.78734 A16 2.08657 0.00052 0.00000 0.01808 0.01747 2.10404 A17 2.08070 -0.00298 0.00000 0.00223 0.00186 2.08256 A18 1.97842 0.00129 0.00000 0.00716 0.00683 1.98525 A19 2.13295 -0.01133 0.00000 -0.06806 -0.06879 2.06416 A20 2.06085 0.00289 0.00000 0.01926 0.01980 2.08065 A21 2.03486 0.00699 0.00000 0.05546 0.05568 2.09053 A22 2.02901 0.00019 0.00000 -0.01584 -0.01563 2.01338 A23 2.16260 -0.00381 0.00000 0.00557 0.00650 2.16910 A24 1.98108 0.00177 0.00000 0.01618 0.01536 1.99643 A25 1.84526 -0.00057 0.00000 -0.06637 -0.06802 1.77724 A26 1.78235 0.00270 0.00000 0.03264 0.03286 1.81521 A27 1.57737 0.00038 0.00000 0.08186 0.08191 1.65928 A28 1.75232 0.00757 0.00000 0.04988 0.04837 1.80068 A29 1.64168 -0.00171 0.00000 -0.01924 -0.01832 1.62336 A30 1.75031 -0.00229 0.00000 -0.04579 -0.04543 1.70488 D1 2.91974 0.00004 0.00000 -0.03532 -0.03587 2.88387 D2 0.20472 0.00101 0.00000 -0.07742 -0.07742 0.12731 D3 -0.79354 -0.00249 0.00000 -0.08100 -0.08109 -0.87463 D4 2.77463 -0.00152 0.00000 -0.12310 -0.12264 2.65199 D5 -1.18653 0.00020 0.00000 -0.08742 -0.08581 -1.27234 D6 -3.06462 -0.00212 0.00000 -0.10003 -0.09967 3.11890 D7 0.62478 0.00030 0.00000 -0.06341 -0.06348 0.56130 D8 1.53607 -0.00175 0.00000 -0.05460 -0.05315 1.48292 D9 -0.34202 -0.00408 0.00000 -0.06722 -0.06701 -0.40902 D10 -2.93581 -0.00165 0.00000 -0.03060 -0.03082 -2.96662 D11 0.23985 -0.00358 0.00000 0.07562 0.07582 0.31567 D12 2.34709 -0.00319 0.00000 0.08565 0.08582 2.43292 D13 -1.94710 -0.00157 0.00000 0.09034 0.09028 -1.85681 D14 2.38465 -0.00148 0.00000 0.10432 0.10449 2.48914 D15 -1.79129 -0.00109 0.00000 0.11435 0.11450 -1.67680 D16 0.19770 0.00053 0.00000 0.11904 0.11895 0.31666 D17 -1.86859 -0.00214 0.00000 0.11554 0.11560 -1.75299 D18 0.23866 -0.00175 0.00000 0.12557 0.12560 0.36426 D19 2.22766 -0.00014 0.00000 0.13026 0.13006 2.35771 D20 1.01969 -0.00443 0.00000 -0.05373 -0.05486 0.96483 D21 -1.76106 -0.00137 0.00000 -0.08704 -0.08787 -1.84893 D22 -0.70576 -0.00403 0.00000 -0.02624 -0.02625 -0.73201 D23 2.79667 -0.00097 0.00000 -0.05954 -0.05925 2.73742 D24 3.01082 -0.00220 0.00000 -0.08082 -0.08135 2.92947 D25 0.23007 0.00085 0.00000 -0.11413 -0.11436 0.11571 D26 0.50060 0.00378 0.00000 -0.07645 -0.07680 0.42379 D27 3.12137 0.00034 0.00000 -0.05934 -0.05918 3.06219 D28 -2.99681 0.00004 0.00000 -0.05015 -0.05074 -3.04754 D29 -0.37603 -0.00340 0.00000 -0.03304 -0.03311 -0.40914 D30 0.96625 -0.00358 0.00000 -0.04055 -0.04010 0.92615 D31 -1.74877 -0.00261 0.00000 -0.08265 -0.08165 -1.83041 D32 0.26801 0.00124 0.00000 0.11161 0.11170 0.37972 D33 -1.78518 0.00012 0.00000 0.12386 0.12423 -1.66095 D34 2.49455 -0.00093 0.00000 0.11910 0.11869 2.61324 D35 -1.84094 -0.00138 0.00000 0.10881 0.10988 -1.73106 D36 2.38905 -0.00250 0.00000 0.12106 0.12241 2.51146 D37 0.38560 -0.00355 0.00000 0.11630 0.11687 0.50246 D38 2.43430 -0.00176 0.00000 0.08636 0.08508 2.51938 D39 0.38111 -0.00288 0.00000 0.09861 0.09761 0.47872 D40 -1.62234 -0.00392 0.00000 0.09385 0.09207 -1.53028 D41 -1.24186 0.00165 0.00000 -0.07662 -0.07660 -1.31846 D42 1.54392 -0.00208 0.00000 -0.05032 -0.05054 1.49338 Item Value Threshold Converged? Maximum Force 0.018154 0.000450 NO RMS Force 0.004275 0.000300 NO Maximum Displacement 0.303326 0.001800 NO RMS Displacement 0.094237 0.001200 NO Predicted change in Energy=-6.049449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.622332 -0.302325 -1.043050 2 6 0 -1.970866 -0.525724 0.157440 3 6 0 -0.848821 0.212763 0.515776 4 6 0 0.649710 -0.569749 -0.767359 5 6 0 -0.079531 -1.198080 -1.752168 6 6 0 -1.029132 -0.458424 -2.438544 7 1 0 -3.315836 -1.065103 -1.353047 8 1 0 -2.109638 -1.481424 0.623973 9 1 0 -0.127519 -2.270914 -1.765096 10 1 0 -0.862768 0.604500 -2.453536 11 1 0 -1.600241 -0.829014 -3.267306 12 1 0 -2.904585 0.691748 -1.332180 13 1 0 -0.359279 0.049941 1.457226 14 1 0 -0.827148 1.228208 0.160740 15 1 0 1.025347 0.423386 -0.916955 16 1 0 1.244491 -1.160823 -0.094374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384013 0.000000 3 C 2.416732 1.390235 0.000000 4 C 3.294507 2.779318 2.122346 0.000000 5 C 2.787662 2.770526 2.779542 1.377114 0.000000 6 C 2.123688 2.762340 3.034965 2.371447 1.385620 7 H 1.076511 2.093190 3.348373 4.039054 3.263533 8 H 2.105255 1.072508 2.114624 3.221949 3.138099 9 H 3.258954 3.184299 3.448377 2.119794 1.073984 10 H 2.430610 3.053274 2.995073 2.551400 2.086785 11 H 2.503874 3.458068 3.995202 3.373311 2.178167 12 H 1.073053 2.138466 2.805447 3.813582 3.424729 13 H 3.390705 2.148964 1.073541 2.520089 3.454855 14 H 2.648457 2.093891 1.075941 2.505020 3.178839 15 H 3.721305 3.321510 2.368456 1.072286 2.132484 16 H 4.072999 3.287138 2.577009 1.075194 2.121957 6 7 8 9 10 6 C 0.000000 7 H 2.602955 0.000000 8 H 3.404854 2.353051 0.000000 9 H 2.133438 3.433530 3.203083 0.000000 10 H 1.075970 3.164837 3.921329 3.046727 0.000000 11 H 1.072543 2.581355 3.978339 2.550416 1.805838 12 H 2.462572 1.804464 3.030042 4.083733 2.331109 13 H 3.985493 4.228734 2.470455 3.977868 3.981845 14 H 3.105125 3.707343 3.033393 4.054895 2.687883 15 H 2.704386 4.609951 3.978805 3.050851 2.441077 16 H 3.340338 4.731807 3.445139 2.430231 3.622506 11 12 13 14 15 11 H 0.000000 12 H 2.785452 0.000000 13 H 4.963240 3.830311 0.000000 14 H 4.072018 2.613875 1.813309 0.000000 15 H 3.739835 3.960908 2.773695 2.289301 0.000000 16 H 4.274353 4.709459 2.538796 3.172418 1.798438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418004 -0.849182 0.016006 2 6 0 1.300745 0.461251 -0.413536 3 6 0 0.599246 1.402710 0.330982 4 6 0 -1.419690 0.824494 0.024523 5 6 0 -1.308043 -0.471399 -0.427847 6 6 0 -0.610616 -1.380603 0.351182 7 1 0 1.755063 -1.558948 -0.719862 8 1 0 1.434331 0.651327 -1.460580 9 1 0 -1.478851 -0.680237 -1.467392 10 1 0 -0.558417 -1.144499 1.399628 11 1 0 -0.523761 -2.426025 0.127803 12 1 0 1.739648 -1.067197 1.016235 13 1 0 0.528619 2.422779 0.003931 14 1 0 0.627864 1.267440 1.398002 15 1 0 -1.623076 1.025442 1.057989 16 1 0 -1.779294 1.586288 -0.643606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6185041 3.7625922 2.4430006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8162091704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.594475082 A.U. after 14 cycles Convg = 0.8079D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001870660 -0.006470564 0.001456436 2 6 0.010257707 0.008206872 0.008125365 3 6 -0.016324106 -0.003769589 0.005784888 4 6 0.001718123 0.000430478 0.011072804 5 6 -0.002377137 0.005296084 -0.014103651 6 6 -0.002340913 -0.000837293 0.000833986 7 1 -0.002244828 0.003075375 -0.002190171 8 1 0.002631209 -0.003602982 -0.000005541 9 1 -0.002342291 -0.000295894 0.000762291 10 1 -0.002247686 0.000543982 -0.002978053 11 1 0.002272405 -0.004878605 0.000233704 12 1 0.007003097 0.001927993 -0.004793007 13 1 -0.000446252 -0.001055466 0.000288681 14 1 0.006998589 -0.000103356 -0.001463315 15 1 -0.002243414 0.001786361 -0.001416222 16 1 0.001556158 -0.000253397 -0.001608196 ------------------------------------------------------------------- Cartesian Forces: Max 0.016324106 RMS 0.004995042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009725498 RMS 0.003044128 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20638 -0.00393 0.01179 0.01909 0.01974 Eigenvalues --- 0.02245 0.02549 0.02740 0.02821 0.02934 Eigenvalues --- 0.03001 0.04218 0.04892 0.05349 0.05676 Eigenvalues --- 0.05720 0.06314 0.06496 0.06860 0.06949 Eigenvalues --- 0.07606 0.08445 0.10129 0.12205 0.14593 Eigenvalues --- 0.15822 0.19327 0.29668 0.35598 0.35996 Eigenvalues --- 0.38049 0.38194 0.38225 0.38511 0.38722 Eigenvalues --- 0.38749 0.38916 0.38925 0.40747 0.41373 Eigenvalues --- 0.46294 0.650781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R9 R4 1 0.57494 -0.56580 0.23119 -0.22851 -0.22742 R1 D27 D29 D25 A28 1 0.22205 -0.10398 -0.10226 -0.10204 0.10107 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06552 0.22205 0.00255 -0.20638 2 R2 0.00418 -0.00182 -0.00158 -0.00393 3 R3 0.00347 -0.00353 0.00247 0.01179 4 R4 -0.06567 -0.22742 0.00150 0.01909 5 R5 0.00000 -0.00021 -0.00106 0.01974 6 R6 0.57785 0.57494 0.00015 0.02245 7 R7 -0.00417 0.00183 -0.00016 0.02549 8 R8 -0.00346 0.00366 -0.00001 0.02740 9 R9 -0.06478 -0.22851 0.00157 0.02821 10 R10 -0.00346 0.00345 -0.00006 0.02934 11 R11 -0.00417 0.00201 -0.00061 0.03001 12 R12 0.06447 0.23119 -0.00788 0.04218 13 R13 0.00000 -0.00059 0.00144 0.04892 14 R14 0.00347 -0.00355 -0.00752 0.05349 15 R15 0.00418 -0.00203 -0.00031 0.05676 16 R16 -0.57717 -0.56580 0.00093 0.05720 17 A1 -0.04320 -0.03360 0.00366 0.06314 18 A2 -0.03180 -0.03466 0.00153 0.06496 19 A3 -0.02412 0.00125 0.00263 0.06860 20 A4 -0.02204 -0.02184 0.00193 0.06949 21 A5 0.00065 0.00072 0.00102 0.07606 22 A6 0.02104 0.02069 0.00280 0.08445 23 A7 -0.11016 -0.09122 0.00563 0.10129 24 A8 0.05078 0.03932 -0.00065 0.12205 25 A9 0.02198 0.02614 0.00040 0.14593 26 A10 -0.04647 -0.00244 0.01426 0.15822 27 A11 -0.01001 -0.01732 0.00454 0.19327 28 A12 0.02284 -0.00250 -0.00004 0.29668 29 A13 -0.10152 -0.08539 0.00528 0.35598 30 A14 -0.01255 -0.02247 0.00388 0.35996 31 A15 -0.04500 -0.00152 0.00060 0.38049 32 A16 0.02357 0.03334 -0.00005 0.38194 33 A17 0.03965 0.02732 -0.00055 0.38225 34 A18 0.01735 -0.00509 0.00023 0.38511 35 A19 0.02290 0.02000 -0.00216 0.38722 36 A20 -0.00032 -0.00783 -0.00038 0.38749 37 A21 -0.02232 -0.01123 0.00106 0.38916 38 A22 -0.01442 -0.02803 -0.00005 0.38925 39 A23 -0.04790 -0.03365 0.00521 0.40747 40 A24 -0.01695 0.00672 -0.01540 0.41373 41 A25 0.10532 0.07952 0.00564 0.46294 42 A26 0.04974 0.01009 0.00592 0.65078 43 A27 0.01073 0.02192 0.000001000.00000 44 A28 0.10826 0.10107 0.000001000.00000 45 A29 0.01208 0.01993 0.000001000.00000 46 A30 0.04041 -0.00766 0.000001000.00000 47 D1 0.16609 0.09451 0.000001000.00000 48 D2 0.16227 0.09100 0.000001000.00000 49 D3 -0.00988 -0.01822 0.000001000.00000 50 D4 -0.01371 -0.02173 0.000001000.00000 51 D5 0.05154 0.04322 0.000001000.00000 52 D6 0.16494 0.09349 0.000001000.00000 53 D7 -0.01356 -0.01836 0.000001000.00000 54 D8 0.05102 0.04247 0.000001000.00000 55 D9 0.16442 0.09274 0.000001000.00000 56 D10 -0.01408 -0.01911 0.000001000.00000 57 D11 -0.01658 -0.01474 0.000001000.00000 58 D12 -0.00874 0.00267 0.000001000.00000 59 D13 0.00215 -0.00802 0.000001000.00000 60 D14 -0.01683 -0.00430 0.000001000.00000 61 D15 -0.00899 0.01311 0.000001000.00000 62 D16 0.00190 0.00242 0.000001000.00000 63 D17 -0.00625 -0.01164 0.000001000.00000 64 D18 0.00159 0.00576 0.000001000.00000 65 D19 0.01248 -0.00492 0.000001000.00000 66 D20 -0.06000 -0.05220 0.000001000.00000 67 D21 -0.05665 -0.05321 0.000001000.00000 68 D22 0.01119 0.01782 0.000001000.00000 69 D23 0.01453 0.01681 0.000001000.00000 70 D24 -0.16836 -0.10103 0.000001000.00000 71 D25 -0.16502 -0.10204 0.000001000.00000 72 D26 0.01350 0.01753 0.000001000.00000 73 D27 -0.16858 -0.10398 0.000001000.00000 74 D28 0.01444 0.01925 0.000001000.00000 75 D29 -0.16764 -0.10226 0.000001000.00000 76 D30 0.06070 0.04807 0.000001000.00000 77 D31 0.05688 0.04456 0.000001000.00000 78 D32 0.01226 0.00751 0.000001000.00000 79 D33 0.00454 0.01299 0.000001000.00000 80 D34 0.01477 0.00363 0.000001000.00000 81 D35 -0.00351 0.00750 0.000001000.00000 82 D36 -0.01123 0.01298 0.000001000.00000 83 D37 -0.00100 0.00362 0.000001000.00000 84 D38 0.00736 -0.00315 0.000001000.00000 85 D39 -0.00036 0.00233 0.000001000.00000 86 D40 0.00987 -0.00703 0.000001000.00000 87 D41 -0.05226 -0.04918 0.000001000.00000 88 D42 -0.05132 -0.04746 0.000001000.00000 RFO step: Lambda0=3.158162628D-05 Lambda=-6.69336983D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09825087 RMS(Int)= 0.00425284 Iteration 2 RMS(Cart)= 0.00531487 RMS(Int)= 0.00108725 Iteration 3 RMS(Cart)= 0.00000823 RMS(Int)= 0.00108722 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61541 0.00817 0.00000 0.00621 0.00581 2.62121 R2 2.03431 -0.00010 0.00000 -0.00068 -0.00068 2.03364 R3 2.02778 0.00124 0.00000 0.00215 0.00215 2.02992 R4 2.62716 -0.00973 0.00000 -0.00292 -0.00231 2.62485 R5 2.02675 0.00287 0.00000 0.00910 0.00910 2.03585 R6 4.01065 0.00165 0.00000 -0.11225 -0.11228 3.89837 R7 2.02870 0.00021 0.00000 0.00182 0.00182 2.03052 R8 2.03323 0.00053 0.00000 -0.00061 -0.00061 2.03263 R9 2.60237 0.00968 0.00000 0.01786 0.01742 2.61979 R10 2.02633 0.00107 0.00000 0.00408 0.00408 2.03041 R11 2.03182 -0.00001 0.00000 0.00034 0.00034 2.03217 R12 2.61844 -0.00529 0.00000 0.00545 0.00599 2.62444 R13 2.02954 0.00039 0.00000 0.00702 0.00702 2.03655 R14 2.03329 0.00023 0.00000 0.00050 0.00050 2.03379 R15 2.02681 0.00030 0.00000 0.00252 0.00252 2.02933 R16 4.01319 -0.00237 0.00000 -0.11430 -0.11447 3.89871 A1 2.02489 0.00034 0.00000 0.01022 0.01154 2.03643 A2 2.10257 0.00113 0.00000 -0.00544 -0.00522 2.09735 A3 1.99256 0.00037 0.00000 -0.00547 -0.00620 1.98636 A4 2.11500 0.00408 0.00000 -0.00946 -0.01137 2.10363 A5 2.04906 -0.00205 0.00000 0.00031 0.00006 2.04912 A6 2.05517 -0.00227 0.00000 -0.00811 -0.00756 2.04760 A7 1.79074 -0.00247 0.00000 0.01749 0.01537 1.80611 A8 2.11007 -0.00142 0.00000 -0.02376 -0.02380 2.08627 A9 2.01810 0.00467 0.00000 0.03103 0.03169 2.04979 A10 1.72369 0.00395 0.00000 0.00159 0.00347 1.72716 A11 1.70545 -0.00614 0.00000 -0.01301 -0.01363 1.69183 A12 2.00792 -0.00076 0.00000 -0.01118 -0.01134 1.99657 A13 1.79947 0.00175 0.00000 0.03908 0.03556 1.83503 A14 1.56100 -0.00076 0.00000 0.04202 0.04396 1.60497 A15 1.78734 0.00017 0.00000 -0.00807 -0.00658 1.78076 A16 2.10404 -0.00128 0.00000 -0.02651 -0.02841 2.07562 A17 2.08256 -0.00031 0.00000 -0.00623 -0.00583 2.07674 A18 1.98525 0.00096 0.00000 -0.00421 -0.00524 1.98001 A19 2.06416 0.00561 0.00000 -0.00266 -0.00550 2.05866 A20 2.08065 -0.00290 0.00000 -0.00491 -0.00539 2.07525 A21 2.09053 -0.00315 0.00000 -0.01502 -0.01480 2.07574 A22 2.01338 0.00243 0.00000 0.01565 0.01518 2.02856 A23 2.16910 -0.00265 0.00000 -0.03897 -0.03942 2.12968 A24 1.99643 0.00015 0.00000 -0.00692 -0.00781 1.98862 A25 1.77724 0.00468 0.00000 0.03838 0.03420 1.81145 A26 1.81521 -0.00149 0.00000 -0.02972 -0.02870 1.78651 A27 1.65928 -0.00653 0.00000 -0.01054 -0.00889 1.65039 A28 1.80068 -0.00393 0.00000 0.02621 0.02378 1.82446 A29 1.62336 -0.00151 0.00000 0.02084 0.02034 1.64370 A30 1.70488 0.00570 0.00000 0.01810 0.02049 1.72537 D1 2.88387 0.00070 0.00000 0.05729 0.05661 2.94048 D2 0.12731 0.00193 0.00000 0.10874 0.10879 0.23610 D3 -0.87463 0.00392 0.00000 0.05447 0.05491 -0.81972 D4 2.65199 0.00515 0.00000 0.10592 0.10709 2.75909 D5 -1.27234 0.00519 0.00000 0.07252 0.07424 -1.19810 D6 3.11890 0.00264 0.00000 0.06854 0.06978 -3.09451 D7 0.56130 -0.00167 0.00000 0.07828 0.07900 0.64029 D8 1.48292 0.00400 0.00000 0.02268 0.02372 1.50664 D9 -0.40902 0.00146 0.00000 0.01870 0.01925 -0.38977 D10 -2.96662 -0.00285 0.00000 0.02844 0.02848 -2.93815 D11 0.31567 0.00145 0.00000 -0.12863 -0.12864 0.18703 D12 2.43292 0.00015 0.00000 -0.13978 -0.13922 2.29369 D13 -1.85681 0.00098 0.00000 -0.13488 -0.13466 -1.99148 D14 2.48914 0.00056 0.00000 -0.14772 -0.14779 2.34136 D15 -1.67680 -0.00074 0.00000 -0.15888 -0.15837 -1.83516 D16 0.31666 0.00009 0.00000 -0.15397 -0.15381 0.16285 D17 -1.75299 -0.00081 0.00000 -0.16210 -0.16202 -1.91501 D18 0.36426 -0.00211 0.00000 -0.17326 -0.17260 0.19166 D19 2.35771 -0.00128 0.00000 -0.16835 -0.16804 2.18967 D20 0.96483 -0.00029 0.00000 0.04332 0.04257 1.00740 D21 -1.84893 0.00177 0.00000 0.12109 0.12116 -1.72777 D22 -0.73201 -0.00008 0.00000 -0.02337 -0.02249 -0.75450 D23 2.73742 0.00198 0.00000 0.05440 0.05609 2.79351 D24 2.92947 0.00101 0.00000 0.05780 0.05669 2.98616 D25 0.11571 0.00306 0.00000 0.13557 0.13528 0.25099 D26 0.42379 0.00225 0.00000 0.14146 0.14181 0.56560 D27 3.06219 0.00227 0.00000 0.07299 0.07451 3.13670 D28 -3.04754 0.00024 0.00000 0.06521 0.06502 -2.98252 D29 -0.40914 0.00026 0.00000 -0.00326 -0.00228 -0.41143 D30 0.92615 -0.00054 0.00000 0.06484 0.06456 0.99071 D31 -1.83041 0.00069 0.00000 0.11629 0.11674 -1.71367 D32 0.37972 0.00031 0.00000 -0.14485 -0.14472 0.23500 D33 -1.66095 -0.00109 0.00000 -0.17185 -0.17175 -1.83270 D34 2.61324 -0.00167 0.00000 -0.17063 -0.17046 2.44278 D35 -1.73106 -0.00143 0.00000 -0.16040 -0.15986 -1.89092 D36 2.51146 -0.00282 0.00000 -0.18740 -0.18689 2.32457 D37 0.50246 -0.00340 0.00000 -0.18618 -0.18560 0.31686 D38 2.51938 0.00062 0.00000 -0.14460 -0.14470 2.37468 D39 0.47872 -0.00077 0.00000 -0.17160 -0.17174 0.30698 D40 -1.53028 -0.00135 0.00000 -0.17038 -0.17045 -1.70073 D41 -1.31846 0.00526 0.00000 0.09879 0.10005 -1.21842 D42 1.49338 0.00325 0.00000 0.02254 0.02326 1.51664 Item Value Threshold Converged? Maximum Force 0.009725 0.000450 NO RMS Force 0.003044 0.000300 NO Maximum Displacement 0.312094 0.001800 NO RMS Displacement 0.097360 0.001200 NO Predicted change in Energy=-5.465725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579059 -0.244575 -1.062764 2 6 0 -1.974644 -0.534516 0.151578 3 6 0 -0.839113 0.155087 0.557000 4 6 0 0.611825 -0.491516 -0.759191 5 6 0 -0.074826 -1.189121 -1.740914 6 6 0 -1.068901 -0.518466 -2.441471 7 1 0 -3.331176 -0.934026 -1.404939 8 1 0 -2.125216 -1.521057 0.557399 9 1 0 -0.109927 -2.264920 -1.687473 10 1 0 -0.912939 0.534956 -2.597221 11 1 0 -1.638165 -0.994167 -3.217909 12 1 0 -2.766278 0.775466 -1.342669 13 1 0 -0.358593 -0.112039 1.480204 14 1 0 -0.780184 1.200729 0.311813 15 1 0 0.928521 0.514957 -0.962051 16 1 0 1.280527 -1.027826 -0.109851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387087 0.000000 3 C 2.410556 1.389010 0.000000 4 C 3.214791 2.742475 2.062928 0.000000 5 C 2.761022 2.760316 2.769736 1.386334 0.000000 6 C 2.063111 2.746731 3.081769 2.378157 1.388792 7 H 1.076153 2.102983 3.353469 4.019958 3.283561 8 H 2.111943 1.077323 2.112704 3.206986 3.097825 9 H 3.250949 3.139041 3.380208 2.127815 1.077698 10 H 2.395451 3.134786 3.177870 2.599404 2.099556 11 H 2.468162 3.417300 4.026066 3.370520 2.159525 12 H 1.074189 2.139045 2.776253 3.654760 3.355908 13 H 3.378568 2.134327 1.074505 2.469940 3.408259 14 H 2.685948 2.112695 1.075619 2.438941 3.228405 15 H 3.590286 3.281758 2.358294 1.074448 2.125374 16 H 4.051904 3.302701 2.517309 1.075375 2.126820 6 7 8 9 10 6 C 0.000000 7 H 2.522890 0.000000 8 H 3.333797 2.376913 0.000000 9 H 2.130316 3.496792 3.107116 0.000000 10 H 1.076234 3.070393 3.955809 3.051520 0.000000 11 H 1.073876 2.481283 3.842887 2.508497 1.802616 12 H 2.400565 1.801486 3.048809 4.052041 2.250913 13 H 4.006151 4.223264 2.440872 3.838087 4.165488 14 H 3.258767 3.743257 3.045905 4.056737 2.987199 15 H 2.691903 4.521142 3.972329 3.054887 2.462753 16 H 3.348986 4.791018 3.505365 2.439806 3.666140 11 12 13 14 15 11 H 0.000000 12 H 2.814385 0.000000 13 H 4.948506 3.814869 0.000000 14 H 4.244130 2.619681 1.807273 0.000000 15 H 3.735536 3.723476 2.830971 2.238903 0.000000 16 H 4.263791 4.598731 2.460418 3.064439 1.797313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299425 -0.957207 0.082457 2 6 0 1.331662 0.336542 -0.416727 3 6 0 0.714615 1.373728 0.270912 4 6 0 -1.294551 0.941765 0.091094 5 6 0 -1.343679 -0.343003 -0.427443 6 6 0 -0.714636 -1.356542 0.283744 7 1 0 1.624134 -1.739482 -0.581407 8 1 0 1.458495 0.454784 -1.480003 9 1 0 -1.507162 -0.472053 -1.484823 10 1 0 -0.708456 -1.252789 1.354947 11 1 0 -0.715855 -2.375473 -0.055354 12 1 0 1.527011 -1.143005 1.115688 13 1 0 0.711851 2.361624 -0.151718 14 1 0 0.756814 1.350334 1.345448 15 1 0 -1.457001 1.083913 1.143634 16 1 0 -1.646843 1.760455 -0.510629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5824081 3.8907126 2.4656224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6727930859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.598880043 A.U. after 15 cycles Convg = 0.4852D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006452291 -0.005660433 0.004222867 2 6 0.005926722 0.005417158 0.002016621 3 6 -0.009590936 -0.003323215 0.007672435 4 6 0.006241143 -0.003042674 0.001090593 5 6 -0.004147565 0.006078768 -0.004671574 6 6 0.003495392 -0.002880350 -0.004114062 7 1 -0.001621978 0.002344407 -0.001084680 8 1 0.001073594 0.000360483 -0.000854689 9 1 -0.000579857 0.001989090 0.000113442 10 1 -0.001725018 0.000082709 -0.000627028 11 1 0.001796053 -0.002845337 0.000189939 12 1 0.004807417 0.000917854 -0.001562537 13 1 -0.000931149 0.000453821 0.000783057 14 1 0.003237115 -0.000521080 -0.002050966 15 1 -0.002144588 0.000881427 -0.000299305 16 1 0.000615945 -0.000252630 -0.000824112 ------------------------------------------------------------------- Cartesian Forces: Max 0.009590936 RMS 0.003430069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005906051 RMS 0.001940696 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20652 0.00441 0.01219 0.01832 0.01966 Eigenvalues --- 0.02229 0.02530 0.02667 0.02767 0.02885 Eigenvalues --- 0.02948 0.04131 0.04911 0.05543 0.05649 Eigenvalues --- 0.05715 0.06361 0.06462 0.06861 0.06894 Eigenvalues --- 0.07526 0.08374 0.10063 0.11886 0.14549 Eigenvalues --- 0.16327 0.19900 0.29654 0.35557 0.36020 Eigenvalues --- 0.38049 0.38194 0.38230 0.38511 0.38735 Eigenvalues --- 0.38757 0.38916 0.38925 0.41079 0.42119 Eigenvalues --- 0.46639 0.649141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R9 R4 1 0.57637 -0.56745 0.23045 -0.22981 -0.22553 R1 D27 D29 D25 D24 1 0.22228 -0.10098 -0.10054 -0.10027 -0.10021 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06549 0.22228 0.00066 -0.20652 2 R2 0.00418 -0.00181 -0.00100 0.00441 3 R3 0.00346 -0.00354 -0.00130 0.01219 4 R4 -0.06457 -0.22553 -0.00145 0.01832 5 R5 0.00000 -0.00037 -0.00025 0.01966 6 R6 0.57894 0.57637 -0.00031 0.02229 7 R7 -0.00417 0.00182 0.00006 0.02530 8 R8 -0.00346 0.00366 -0.00129 0.02667 9 R9 -0.06482 -0.22981 0.00061 0.02767 10 R10 -0.00346 0.00340 -0.00062 0.02885 11 R11 -0.00417 0.00205 0.00034 0.02948 12 R12 0.06374 0.23045 -0.00226 0.04131 13 R13 0.00000 -0.00073 0.00006 0.04911 14 R14 0.00346 -0.00357 -0.00235 0.05543 15 R15 0.00418 -0.00202 -0.00015 0.05649 16 R16 -0.57847 -0.56745 0.00016 0.05715 17 A1 -0.04561 -0.03513 0.00047 0.06361 18 A2 -0.03046 -0.03406 0.00208 0.06462 19 A3 -0.02308 0.00182 -0.00004 0.06861 20 A4 -0.01278 -0.01288 0.00033 0.06894 21 A5 -0.00328 -0.00297 -0.00013 0.07526 22 A6 0.01584 0.01584 0.00061 0.08374 23 A7 -0.10901 -0.08805 0.00109 0.10063 24 A8 0.04886 0.03734 -0.00013 0.11886 25 A9 0.02464 0.02785 0.00085 0.14549 26 A10 -0.04787 -0.00487 0.00494 0.16327 27 A11 -0.00880 -0.01603 0.00432 0.19900 28 A12 0.02256 -0.00243 0.00036 0.29654 29 A13 -0.10491 -0.08923 0.00350 0.35557 30 A14 -0.01249 -0.02205 0.00157 0.36020 31 A15 -0.04521 -0.00132 0.00019 0.38049 32 A16 0.02755 0.03669 -0.00004 0.38194 33 A17 0.04630 0.03177 -0.00018 0.38230 34 A18 0.02101 -0.00294 -0.00016 0.38511 35 A19 0.01312 0.01012 -0.00084 0.38735 36 A20 0.00360 -0.00401 -0.00012 0.38757 37 A21 -0.01649 -0.00560 0.00026 0.38916 38 A22 -0.02121 -0.03360 0.00001 0.38925 39 A23 -0.04959 -0.03446 0.00199 0.41079 40 A24 -0.02010 0.00453 -0.00702 0.42119 41 A25 0.10673 0.08098 0.00569 0.46639 42 A26 0.04887 0.00973 0.01271 0.64914 43 A27 0.00973 0.02175 0.000001000.00000 44 A28 0.10793 0.09968 0.000001000.00000 45 A29 0.01149 0.01944 0.000001000.00000 46 A30 0.04348 -0.00399 0.000001000.00000 47 D1 0.16553 0.09499 0.000001000.00000 48 D2 0.16207 0.09097 0.000001000.00000 49 D3 -0.01079 -0.01865 0.000001000.00000 50 D4 -0.01426 -0.02268 0.000001000.00000 51 D5 0.05329 0.04298 0.000001000.00000 52 D6 0.16458 0.09217 0.000001000.00000 53 D7 -0.01343 -0.01844 0.000001000.00000 54 D8 0.05214 0.04247 0.000001000.00000 55 D9 0.16343 0.09165 0.000001000.00000 56 D10 -0.01459 -0.01896 0.000001000.00000 57 D11 -0.01074 -0.01110 0.000001000.00000 58 D12 -0.00687 0.00234 0.000001000.00000 59 D13 0.00559 -0.00637 0.000001000.00000 60 D14 -0.01429 -0.00305 0.000001000.00000 61 D15 -0.01042 0.01040 0.000001000.00000 62 D16 0.00204 0.00168 0.000001000.00000 63 D17 -0.00320 -0.01037 0.000001000.00000 64 D18 0.00066 0.00307 0.000001000.00000 65 D19 0.01313 -0.00564 0.000001000.00000 66 D20 -0.05862 -0.05122 0.000001000.00000 67 D21 -0.05536 -0.05128 0.000001000.00000 68 D22 0.01044 0.01620 0.000001000.00000 69 D23 0.01370 0.01615 0.000001000.00000 70 D24 -0.16653 -0.10021 0.000001000.00000 71 D25 -0.16327 -0.10027 0.000001000.00000 72 D26 0.01255 0.01869 0.000001000.00000 73 D27 -0.16660 -0.10098 0.000001000.00000 74 D28 0.01407 0.01913 0.000001000.00000 75 D29 -0.16508 -0.10054 0.000001000.00000 76 D30 0.05935 0.04780 0.000001000.00000 77 D31 0.05588 0.04377 0.000001000.00000 78 D32 0.00741 0.00310 0.000001000.00000 79 D33 0.00185 0.00981 0.000001000.00000 80 D34 0.01339 0.00179 0.000001000.00000 81 D35 -0.00655 0.00470 0.000001000.00000 82 D36 -0.01211 0.01142 0.000001000.00000 83 D37 -0.00057 0.00339 0.000001000.00000 84 D38 0.00531 -0.00519 0.000001000.00000 85 D39 -0.00025 0.00152 0.000001000.00000 86 D40 0.01128 -0.00650 0.000001000.00000 87 D41 -0.05353 -0.04750 0.000001000.00000 88 D42 -0.05201 -0.04706 0.000001000.00000 RFO step: Lambda0=2.120919708D-06 Lambda=-1.53019268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02671789 RMS(Int)= 0.00036439 Iteration 2 RMS(Cart)= 0.00040869 RMS(Int)= 0.00009818 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62121 0.00286 0.00000 0.00419 0.00421 2.62542 R2 2.03364 -0.00002 0.00000 -0.00126 -0.00126 2.03237 R3 2.02992 0.00044 0.00000 0.00164 0.00164 2.03156 R4 2.62485 -0.00489 0.00000 -0.01046 -0.01044 2.61440 R5 2.03585 -0.00080 0.00000 0.00421 0.00421 2.04006 R6 3.89837 0.00485 0.00000 -0.02596 -0.02598 3.87239 R7 2.03052 0.00014 0.00000 0.00023 0.00023 2.03075 R8 2.03263 0.00014 0.00000 0.00035 0.00035 2.03297 R9 2.61979 0.00308 0.00000 0.01166 0.01164 2.63143 R10 2.03041 0.00025 0.00000 0.00086 0.00086 2.03127 R11 2.03217 0.00001 0.00000 -0.00029 -0.00029 2.03187 R12 2.62444 -0.00437 0.00000 -0.00519 -0.00520 2.61924 R13 2.03655 -0.00196 0.00000 0.00083 0.00083 2.03738 R14 2.03379 -0.00008 0.00000 -0.00044 -0.00044 2.03335 R15 2.02933 0.00017 0.00000 0.00117 0.00117 2.03050 R16 3.89871 0.00358 0.00000 -0.02656 -0.02654 3.87217 A1 2.03643 0.00055 0.00000 0.01637 0.01640 2.05282 A2 2.09735 0.00016 0.00000 -0.00704 -0.00704 2.09032 A3 1.98636 0.00027 0.00000 -0.00152 -0.00164 1.98472 A4 2.10363 0.00482 0.00000 0.01002 0.00990 2.11353 A5 2.04912 -0.00258 0.00000 -0.00686 -0.00681 2.04231 A6 2.04760 -0.00216 0.00000 -0.00612 -0.00606 2.04154 A7 1.80611 -0.00122 0.00000 -0.00744 -0.00749 1.79862 A8 2.08627 -0.00060 0.00000 0.00024 0.00019 2.08646 A9 2.04979 0.00189 0.00000 0.01906 0.01863 2.06842 A10 1.72716 0.00319 0.00000 0.02503 0.02513 1.75229 A11 1.69183 -0.00395 0.00000 -0.04100 -0.04078 1.65105 A12 1.99657 -0.00020 0.00000 -0.00682 -0.00663 1.98994 A13 1.83503 -0.00017 0.00000 0.00953 0.00938 1.84441 A14 1.60497 -0.00089 0.00000 0.01628 0.01636 1.62132 A15 1.78076 0.00084 0.00000 -0.01144 -0.01132 1.76943 A16 2.07562 -0.00062 0.00000 -0.00882 -0.00893 2.06669 A17 2.07674 0.00011 0.00000 -0.00475 -0.00475 2.07199 A18 1.98001 0.00063 0.00000 0.00580 0.00582 1.98582 A19 2.05866 0.00591 0.00000 0.00877 0.00865 2.06731 A20 2.07525 -0.00309 0.00000 -0.01071 -0.01083 2.06442 A21 2.07574 -0.00273 0.00000 -0.00895 -0.00909 2.06665 A22 2.02856 0.00105 0.00000 0.00925 0.00927 2.03783 A23 2.12968 -0.00124 0.00000 -0.02112 -0.02112 2.10856 A24 1.98862 0.00029 0.00000 0.00266 0.00251 1.99112 A25 1.81145 0.00141 0.00000 0.00863 0.00853 1.81998 A26 1.78651 0.00049 0.00000 -0.00683 -0.00692 1.77959 A27 1.65039 -0.00367 0.00000 -0.01698 -0.01698 1.63341 A28 1.82446 -0.00223 0.00000 -0.00508 -0.00520 1.81926 A29 1.64370 -0.00135 0.00000 0.01100 0.01098 1.65468 A30 1.72537 0.00346 0.00000 0.01344 0.01345 1.73882 D1 2.94048 0.00049 0.00000 0.02421 0.02424 2.96472 D2 0.23610 0.00086 0.00000 0.03324 0.03329 0.26938 D3 -0.81972 0.00224 0.00000 0.03722 0.03723 -0.78249 D4 2.75909 0.00262 0.00000 0.04625 0.04627 2.80536 D5 -1.19810 0.00345 0.00000 0.01745 0.01757 -1.18053 D6 -3.09451 0.00062 0.00000 -0.00845 -0.00841 -3.10292 D7 0.64029 -0.00126 0.00000 -0.02849 -0.02863 0.61167 D8 1.50664 0.00298 0.00000 0.00823 0.00835 1.51499 D9 -0.38977 0.00015 0.00000 -0.01767 -0.01763 -0.40740 D10 -2.93815 -0.00173 0.00000 -0.03770 -0.03785 -2.97600 D11 0.18703 0.00056 0.00000 -0.02813 -0.02811 0.15892 D12 2.29369 -0.00043 0.00000 -0.03008 -0.02992 2.26377 D13 -1.99148 0.00011 0.00000 -0.02157 -0.02148 -2.01296 D14 2.34136 0.00073 0.00000 -0.02066 -0.02064 2.32072 D15 -1.83516 -0.00026 0.00000 -0.02261 -0.02245 -1.85762 D16 0.16285 0.00028 0.00000 -0.01409 -0.01401 0.14884 D17 -1.91501 0.00027 0.00000 -0.03202 -0.03232 -1.94733 D18 0.19166 -0.00072 0.00000 -0.03397 -0.03413 0.15752 D19 2.18967 -0.00018 0.00000 -0.02546 -0.02569 2.16398 D20 1.00740 -0.00050 0.00000 0.01210 0.01203 1.01943 D21 -1.72777 -0.00010 0.00000 0.04276 0.04270 -1.68507 D22 -0.75450 0.00091 0.00000 -0.00999 -0.00995 -0.76445 D23 2.79351 0.00131 0.00000 0.02066 0.02073 2.81424 D24 2.98616 0.00050 0.00000 0.00200 0.00193 2.98810 D25 0.25099 0.00090 0.00000 0.03265 0.03261 0.28360 D26 0.56560 0.00025 0.00000 0.03937 0.03939 0.60499 D27 3.13670 0.00059 0.00000 0.02325 0.02329 -3.12320 D28 -2.98252 -0.00024 0.00000 0.00829 0.00827 -2.97426 D29 -0.41143 0.00010 0.00000 -0.00783 -0.00783 -0.41926 D30 0.99071 -0.00126 0.00000 0.01937 0.01932 1.01003 D31 -1.71367 -0.00088 0.00000 0.02840 0.02837 -1.68530 D32 0.23500 0.00001 0.00000 -0.03103 -0.03098 0.20402 D33 -1.83270 -0.00015 0.00000 -0.04335 -0.04328 -1.87597 D34 2.44278 -0.00071 0.00000 -0.05040 -0.05043 2.39235 D35 -1.89092 -0.00139 0.00000 -0.04981 -0.04973 -1.94065 D36 2.32457 -0.00155 0.00000 -0.06213 -0.06203 2.26254 D37 0.31686 -0.00210 0.00000 -0.06918 -0.06918 0.24768 D38 2.37468 -0.00073 0.00000 -0.04214 -0.04215 2.33252 D39 0.30698 -0.00089 0.00000 -0.05445 -0.05445 0.25253 D40 -1.70073 -0.00144 0.00000 -0.06150 -0.06160 -1.76233 D41 -1.21842 0.00270 0.00000 0.02586 0.02593 -1.19248 D42 1.51664 0.00221 0.00000 -0.00522 -0.00519 1.51145 Item Value Threshold Converged? Maximum Force 0.005906 0.000450 NO RMS Force 0.001941 0.000300 NO Maximum Displacement 0.088477 0.001800 NO RMS Displacement 0.026703 0.001200 NO Predicted change in Energy=-8.060803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566891 -0.238608 -1.065490 2 6 0 -1.965468 -0.538921 0.150363 3 6 0 -0.837268 0.139165 0.576262 4 6 0 0.597980 -0.469075 -0.753868 5 6 0 -0.081064 -1.175658 -1.743150 6 6 0 -1.082585 -0.527007 -2.448359 7 1 0 -3.334118 -0.903724 -1.419959 8 1 0 -2.112695 -1.535953 0.537256 9 1 0 -0.120515 -2.250411 -1.667493 10 1 0 -0.936643 0.520973 -2.643862 11 1 0 -1.642203 -1.040987 -3.208092 12 1 0 -2.721201 0.787807 -1.345509 13 1 0 -0.371440 -0.137596 1.504288 14 1 0 -0.743191 1.182951 0.333334 15 1 0 0.906468 0.538636 -0.965443 16 1 0 1.272686 -1.002625 -0.108737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389315 0.000000 3 C 2.414468 1.383483 0.000000 4 C 3.188516 2.719150 2.049180 0.000000 5 C 2.741646 2.746235 2.771331 1.392493 0.000000 6 C 2.049065 2.744628 3.106815 2.387248 1.386041 7 H 1.075484 2.114757 3.362556 4.011732 3.280360 8 H 2.111443 1.079553 2.105768 3.186375 3.075319 9 H 3.224053 3.104457 3.355331 2.126994 1.078136 10 H 2.392892 3.160625 3.244202 2.628181 2.102820 11 H 2.467713 3.411127 4.044998 3.371752 2.145074 12 H 1.075058 2.137516 2.768238 3.598160 3.314157 13 H 3.381414 2.129577 1.074627 2.479702 3.421658 14 H 2.702484 2.119501 1.075804 2.389548 3.211422 15 H 3.560666 3.264073 2.361577 1.074901 2.125759 16 H 4.030069 3.281432 2.494958 1.075220 2.129293 6 7 8 9 10 6 C 0.000000 7 H 2.503782 0.000000 8 H 3.315568 2.392129 0.000000 9 H 2.122605 3.493148 3.056166 0.000000 10 H 1.076004 3.045585 3.966554 3.049579 0.000000 11 H 1.074495 2.465530 3.807096 2.480259 1.804409 12 H 2.372778 1.800691 3.052039 4.012233 2.222964 13 H 4.034945 4.232687 2.433623 3.819312 4.237960 14 H 3.282828 3.760473 3.051158 4.022314 3.056032 15 H 2.700180 4.502173 3.959466 3.053908 2.492882 16 H 3.353707 4.790797 3.487485 2.434687 3.691794 11 12 13 14 15 11 H 0.000000 12 H 2.824524 0.000000 13 H 4.963615 3.807767 0.000000 14 H 4.277361 2.624343 1.803656 0.000000 15 H 3.744383 3.656026 2.861801 2.196210 0.000000 16 H 4.254885 4.548229 2.460340 3.005983 1.800985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168751 -1.094278 0.095932 2 6 0 1.353447 0.185709 -0.411725 3 6 0 0.870248 1.296244 0.257047 4 6 0 -1.161805 1.081751 0.102468 5 6 0 -1.366837 -0.190713 -0.424635 6 6 0 -0.864507 -1.281120 0.268033 7 1 0 1.415663 -1.924109 -0.542097 8 1 0 1.483993 0.275605 -1.479579 9 1 0 -1.520367 -0.284668 -1.487638 10 1 0 -0.870317 -1.217296 1.342127 11 1 0 -0.986157 -2.278548 -0.112595 12 1 0 1.342380 -1.284696 1.139648 13 1 0 0.995817 2.271754 -0.175893 14 1 0 0.875973 1.290634 1.332821 15 1 0 -1.312285 1.229064 1.156539 16 1 0 -1.420484 1.936705 -0.496060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5587035 3.9427133 2.4737348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9953647777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599753605 A.U. after 15 cycles Convg = 0.2211D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004632595 -0.002024479 0.004968565 2 6 -0.001882445 0.001213333 -0.000373955 3 6 -0.004383746 0.000720171 0.005157640 4 6 0.006270890 -0.006729286 -0.004560971 5 6 0.000457710 0.005949133 0.002573806 6 6 0.004303698 -0.003467699 -0.006232036 7 1 -0.001219779 0.001312362 0.000149917 8 1 0.000085692 0.002256772 -0.000229241 9 1 0.000032655 0.001890591 -0.000496796 10 1 -0.001672601 0.000124782 -0.000138267 11 1 0.000916983 -0.001354672 0.000241581 12 1 0.003047524 0.000320366 -0.000024283 13 1 -0.000167965 -0.000516536 -0.000032381 14 1 -0.000530808 -0.000338768 -0.000261005 15 1 -0.001877416 0.000605870 0.000445086 16 1 0.001252203 0.000038060 -0.001187660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729286 RMS 0.002714757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007517207 RMS 0.001500779 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 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20656 -0.00198 0.01155 0.01636 0.01969 Eigenvalues --- 0.02255 0.02468 0.02734 0.02824 0.02909 Eigenvalues --- 0.03411 0.04281 0.04923 0.05509 0.05652 Eigenvalues --- 0.05742 0.06378 0.06401 0.06847 0.06905 Eigenvalues --- 0.07407 0.08364 0.10012 0.11814 0.14639 Eigenvalues --- 0.16327 0.19864 0.29670 0.35303 0.36017 Eigenvalues --- 0.38049 0.38194 0.38231 0.38510 0.38736 Eigenvalues --- 0.38758 0.38917 0.38925 0.41138 0.42194 Eigenvalues --- 0.46543 0.607001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R4 1 0.57676 -0.56772 -0.23023 0.22992 -0.22507 R1 D29 D24 A28 D1 1 0.22268 -0.10091 -0.10079 0.09925 0.09795 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06612 0.22268 0.00107 -0.20656 2 R2 0.00417 -0.00193 -0.00201 -0.00198 3 R3 0.00346 -0.00338 0.00149 0.01155 4 R4 -0.06410 -0.22507 0.00121 0.01636 5 R5 0.00000 -0.00030 -0.00013 0.01969 6 R6 0.57936 0.57676 0.00004 0.02255 7 R7 -0.00417 0.00182 0.00038 0.02468 8 R8 -0.00346 0.00367 -0.00003 0.02734 9 R9 -0.06512 -0.23023 -0.00059 0.02824 10 R10 -0.00346 0.00340 0.00008 0.02909 11 R11 -0.00417 0.00203 0.00046 0.03411 12 R12 0.06283 0.22992 0.00069 0.04281 13 R13 0.00000 -0.00079 -0.00056 0.04923 14 R14 0.00346 -0.00368 -0.00010 0.05509 15 R15 0.00417 -0.00194 0.00023 0.05652 16 R16 -0.57918 -0.56772 -0.00009 0.05742 17 A1 -0.04640 -0.03351 0.00023 0.06378 18 A2 -0.02870 -0.03491 0.00051 0.06401 19 A3 -0.02182 0.00233 -0.00033 0.06847 20 A4 -0.01060 -0.01093 -0.00092 0.06905 21 A5 -0.00389 -0.00411 -0.00074 0.07407 22 A6 0.01434 0.01480 -0.00027 0.08364 23 A7 -0.10767 -0.08649 -0.00022 0.10012 24 A8 0.04924 0.03778 -0.00002 0.11814 25 A9 0.02131 0.02553 -0.00124 0.14639 26 A10 -0.04830 -0.00371 -0.00010 0.16327 27 A11 -0.00786 -0.01757 -0.00176 0.19864 28 A12 0.02084 -0.00353 -0.00011 0.29670 29 A13 -0.10660 -0.09117 0.00352 0.35303 30 A14 -0.01213 -0.01982 0.00014 0.36017 31 A15 -0.04553 -0.00254 0.00009 0.38049 32 A16 0.02926 0.03736 0.00012 0.38194 33 A17 0.04682 0.03216 0.00001 0.38231 34 A18 0.02184 -0.00207 -0.00026 0.38510 35 A19 0.01053 0.00745 0.00019 0.38736 36 A20 0.00438 -0.00395 0.00005 0.38758 37 A21 -0.01484 -0.00436 -0.00008 0.38917 38 A22 -0.02300 -0.03404 -0.00004 0.38925 39 A23 -0.04963 -0.03673 -0.00009 0.41138 40 A24 -0.02139 0.00422 0.00150 0.42194 41 A25 0.10794 0.08222 0.00305 0.46543 42 A26 0.04778 0.00874 0.01253 0.60700 43 A27 0.00898 0.02175 0.000001000.00000 44 A28 0.10738 0.09925 0.000001000.00000 45 A29 0.01084 0.01964 0.000001000.00000 46 A30 0.04576 -0.00177 0.000001000.00000 47 D1 0.16570 0.09795 0.000001000.00000 48 D2 0.16236 0.09469 0.000001000.00000 49 D3 -0.01168 -0.01711 0.000001000.00000 50 D4 -0.01503 -0.02036 0.000001000.00000 51 D5 0.05288 0.04277 0.000001000.00000 52 D6 0.16435 0.08975 0.000001000.00000 53 D7 -0.01441 -0.02169 0.000001000.00000 54 D8 0.05179 0.04142 0.000001000.00000 55 D9 0.16327 0.08840 0.000001000.00000 56 D10 -0.01550 -0.02304 0.000001000.00000 57 D11 -0.00822 -0.01162 0.000001000.00000 58 D12 -0.00540 0.00054 0.000001000.00000 59 D13 0.00734 -0.00684 0.000001000.00000 60 D14 -0.01436 -0.00438 0.000001000.00000 61 D15 -0.01153 0.00778 0.000001000.00000 62 D16 0.00120 0.00040 0.000001000.00000 63 D17 -0.00327 -0.01293 0.000001000.00000 64 D18 -0.00045 -0.00077 0.000001000.00000 65 D19 0.01229 -0.00815 0.000001000.00000 66 D20 -0.05829 -0.04985 0.000001000.00000 67 D21 -0.05470 -0.04668 0.000001000.00000 68 D22 0.00999 0.01496 0.000001000.00000 69 D23 0.01358 0.01813 0.000001000.00000 70 D24 -0.16651 -0.10079 0.000001000.00000 71 D25 -0.16293 -0.09762 0.000001000.00000 72 D26 0.01270 0.02199 0.000001000.00000 73 D27 -0.16529 -0.09784 0.000001000.00000 74 D28 0.01396 0.01893 0.000001000.00000 75 D29 -0.16403 -0.10091 0.000001000.00000 76 D30 0.05753 0.04865 0.000001000.00000 77 D31 0.05418 0.04540 0.000001000.00000 78 D32 0.00680 -0.00021 0.000001000.00000 79 D33 0.00194 0.00558 0.000001000.00000 80 D34 0.01353 -0.00293 0.000001000.00000 81 D35 -0.00757 -0.00103 0.000001000.00000 82 D36 -0.01243 0.00476 0.000001000.00000 83 D37 -0.00084 -0.00375 0.000001000.00000 84 D38 0.00460 -0.01064 0.000001000.00000 85 D39 -0.00026 -0.00485 0.000001000.00000 86 D40 0.01134 -0.01336 0.000001000.00000 87 D41 -0.05330 -0.04556 0.000001000.00000 88 D42 -0.05203 -0.04863 0.000001000.00000 RFO step: Lambda0=5.505990891D-06 Lambda=-3.42389150D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11209311 RMS(Int)= 0.01633019 Iteration 2 RMS(Cart)= 0.01518731 RMS(Int)= 0.00149066 Iteration 3 RMS(Cart)= 0.00019988 RMS(Int)= 0.00147694 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00147694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00111 0.00000 -0.01147 -0.01179 2.61363 R2 2.03237 0.00001 0.00000 -0.00161 -0.00161 2.03076 R3 2.03156 -0.00013 0.00000 0.00018 0.00018 2.03175 R4 2.61440 -0.00061 0.00000 0.02621 0.02645 2.64085 R5 2.04006 -0.00218 0.00000 -0.00700 -0.00700 2.03306 R6 3.87239 0.00752 0.00000 -0.01037 -0.00976 3.86263 R7 2.03075 0.00003 0.00000 -0.00018 -0.00018 2.03057 R8 2.03297 -0.00032 0.00000 -0.00204 -0.00204 2.03094 R9 2.63143 -0.00249 0.00000 -0.01759 -0.01752 2.61391 R10 2.03127 -0.00006 0.00000 0.00094 0.00094 2.03221 R11 2.03187 0.00005 0.00000 -0.00052 -0.00052 2.03135 R12 2.61924 -0.00072 0.00000 0.00568 0.00570 2.62494 R13 2.03738 -0.00192 0.00000 0.01062 0.01062 2.04800 R14 2.03335 -0.00008 0.00000 -0.00246 -0.00246 2.03089 R15 2.03050 0.00000 0.00000 0.00016 0.00016 2.03066 R16 3.87217 0.00630 0.00000 -0.01262 -0.01324 3.85893 A1 2.05282 -0.00061 0.00000 0.03627 0.03725 2.09007 A2 2.09032 0.00040 0.00000 -0.03173 -0.03120 2.05911 A3 1.98472 0.00043 0.00000 0.00624 0.00588 1.99061 A4 2.11353 0.00173 0.00000 -0.03805 -0.04157 2.07195 A5 2.04231 -0.00097 0.00000 0.01090 0.01042 2.05273 A6 2.04154 -0.00086 0.00000 -0.00364 -0.00358 2.03797 A7 1.79862 0.00090 0.00000 0.02225 0.01935 1.81797 A8 2.08646 -0.00030 0.00000 -0.00361 -0.00398 2.08248 A9 2.06842 -0.00038 0.00000 -0.04972 -0.05263 2.01579 A10 1.75229 0.00070 0.00000 -0.05174 -0.04928 1.70301 A11 1.65105 -0.00123 0.00000 0.11403 0.11557 1.76661 A12 1.98994 0.00046 0.00000 0.00870 0.00860 1.99853 A13 1.84441 -0.00104 0.00000 -0.02357 -0.02690 1.81751 A14 1.62132 -0.00136 0.00000 0.01413 0.01457 1.63589 A15 1.76943 0.00208 0.00000 0.02549 0.02723 1.79667 A16 2.06669 -0.00003 0.00000 -0.01161 -0.01136 2.05533 A17 2.07199 0.00005 0.00000 0.00819 0.00908 2.08107 A18 1.98582 0.00018 0.00000 -0.00563 -0.00620 1.97962 A19 2.06731 0.00369 0.00000 0.02442 0.02159 2.08890 A20 2.06442 -0.00165 0.00000 -0.00392 -0.00348 2.06094 A21 2.06665 -0.00181 0.00000 -0.03993 -0.03910 2.02755 A22 2.03783 0.00006 0.00000 0.04867 0.04936 2.08719 A23 2.10856 -0.00007 0.00000 -0.03504 -0.03419 2.07438 A24 1.99112 0.00014 0.00000 -0.00493 -0.00545 1.98567 A25 1.81998 0.00038 0.00000 -0.00399 -0.00980 1.81018 A26 1.77959 0.00147 0.00000 -0.03374 -0.03090 1.74869 A27 1.63341 -0.00221 0.00000 0.01637 0.01796 1.65137 A28 1.81926 -0.00003 0.00000 0.01497 0.00939 1.82865 A29 1.65468 -0.00159 0.00000 -0.01878 -0.01791 1.63678 A30 1.73882 0.00132 0.00000 -0.01089 -0.00831 1.73051 D1 2.96472 0.00013 0.00000 0.09152 0.08967 3.05438 D2 0.26938 0.00062 0.00000 0.16747 0.16694 0.43633 D3 -0.78249 0.00066 0.00000 0.11304 0.11308 -0.66942 D4 2.80536 0.00115 0.00000 0.18899 0.19036 2.99572 D5 -1.18053 0.00201 0.00000 0.02295 0.02546 -1.15507 D6 -3.10292 0.00066 0.00000 0.07324 0.07483 -3.02809 D7 0.61167 0.00094 0.00000 0.15471 0.15380 0.76547 D8 1.51499 0.00149 0.00000 -0.04942 -0.04765 1.46734 D9 -0.40740 0.00015 0.00000 0.00087 0.00172 -0.40568 D10 -2.97600 0.00043 0.00000 0.08234 0.08069 -2.89531 D11 0.15892 0.00014 0.00000 -0.12361 -0.12247 0.03646 D12 2.26377 -0.00061 0.00000 -0.13622 -0.13548 2.12829 D13 -2.01296 -0.00045 0.00000 -0.13474 -0.13358 -2.14653 D14 2.32072 0.00044 0.00000 -0.14000 -0.13946 2.18126 D15 -1.85762 -0.00031 0.00000 -0.15261 -0.15248 -2.01009 D16 0.14884 -0.00015 0.00000 -0.15113 -0.15057 -0.00173 D17 -1.94733 0.00073 0.00000 -0.11262 -0.11368 -2.06100 D18 0.15752 -0.00002 0.00000 -0.12522 -0.12669 0.03083 D19 2.16398 0.00014 0.00000 -0.12374 -0.12479 2.03919 D20 1.01943 -0.00120 0.00000 0.07545 0.07393 1.09336 D21 -1.68507 -0.00130 0.00000 0.13279 0.13269 -1.55238 D22 -0.76445 0.00109 0.00000 0.07757 0.07710 -0.68735 D23 2.81424 0.00100 0.00000 0.13491 0.13586 2.95010 D24 2.98810 0.00069 0.00000 0.09514 0.09373 3.08182 D25 0.28360 0.00060 0.00000 0.15248 0.15248 0.43608 D26 0.60499 -0.00038 0.00000 0.07286 0.07288 0.67787 D27 -3.12320 -0.00012 0.00000 0.08825 0.08972 -3.03347 D28 -2.97426 -0.00025 0.00000 0.02455 0.02384 -2.95042 D29 -0.41926 0.00002 0.00000 0.03995 0.04068 -0.37858 D30 1.01003 -0.00162 0.00000 0.11801 0.11672 1.12675 D31 -1.68530 -0.00114 0.00000 0.19396 0.19400 -1.49131 D32 0.20402 -0.00131 0.00000 -0.19851 -0.19838 0.00564 D33 -1.87597 -0.00082 0.00000 -0.24726 -0.24680 -2.12278 D34 2.39235 -0.00083 0.00000 -0.23601 -0.23597 2.15638 D35 -1.94065 -0.00142 0.00000 -0.22237 -0.22238 -2.16303 D36 2.26254 -0.00094 0.00000 -0.27112 -0.27080 1.99174 D37 0.24768 -0.00095 0.00000 -0.25987 -0.25997 -0.01229 D38 2.33252 -0.00154 0.00000 -0.22745 -0.22765 2.10488 D39 0.25253 -0.00106 0.00000 -0.27620 -0.27607 -0.02354 D40 -1.76233 -0.00107 0.00000 -0.26496 -0.26524 -2.02757 D41 -1.19248 0.00149 0.00000 0.06809 0.06938 -1.12310 D42 1.51145 0.00163 0.00000 0.01978 0.02034 1.53179 Item Value Threshold Converged? Maximum Force 0.007517 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.397228 0.001800 NO RMS Displacement 0.121340 0.001200 NO Predicted change in Energy=-3.322707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536739 -0.155286 -1.073286 2 6 0 -1.985417 -0.564937 0.127184 3 6 0 -0.839721 0.083645 0.595875 4 6 0 0.604083 -0.405142 -0.765930 5 6 0 -0.063316 -1.168935 -1.706412 6 6 0 -1.093431 -0.603029 -2.446747 7 1 0 -3.368645 -0.693520 -1.489301 8 1 0 -2.105238 -1.597542 0.404341 9 1 0 -0.122047 -2.239136 -1.545941 10 1 0 -1.004965 0.411569 -2.789890 11 1 0 -1.668884 -1.232679 -3.100288 12 1 0 -2.541731 0.897172 -1.292972 13 1 0 -0.342582 -0.293129 1.470807 14 1 0 -0.849080 1.155295 0.515169 15 1 0 0.817267 0.619618 -1.012719 16 1 0 1.362298 -0.864996 -0.158349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383075 0.000000 3 C 2.392291 1.397480 0.000000 4 C 3.165700 2.743847 2.044014 0.000000 5 C 2.747027 2.724218 2.733548 1.383223 0.000000 6 C 2.042059 2.724373 3.129447 2.397052 1.389058 7 H 1.074631 2.131402 3.368590 4.048332 3.346395 8 H 2.109426 1.075847 2.112962 3.183044 2.967900 9 H 3.224371 3.012381 3.240022 2.121135 1.083757 10 H 2.369469 3.228648 3.405619 2.711542 2.135092 11 H 2.454116 3.310989 4.010217 3.361610 2.127159 12 H 1.075153 2.112839 2.669533 3.445278 3.253041 13 H 3.362401 2.139652 1.074530 2.431402 3.307529 14 H 2.662519 2.097854 1.074725 2.487541 3.309818 15 H 3.442891 3.249244 2.370748 1.075400 2.110820 16 H 4.067344 3.373242 2.513496 1.074947 2.126323 6 7 8 9 10 6 C 0.000000 7 H 2.470120 0.000000 8 H 3.184574 2.449354 0.000000 9 H 2.105204 3.596183 2.854521 0.000000 10 H 1.074701 2.915431 3.930679 3.058298 0.000000 11 H 1.074579 2.403156 3.550487 2.412811 1.800191 12 H 2.383144 1.803506 3.048770 3.969294 2.199597 13 H 4.000880 4.252012 2.438401 3.596713 4.369083 14 H 3.453166 3.712711 3.027924 4.037191 3.391289 15 H 2.683667 4.412858 3.932543 3.055996 2.553850 16 H 3.366897 4.917586 3.588460 2.452947 3.762785 11 12 13 14 15 11 H 0.000000 12 H 2.926520 0.000000 13 H 4.851468 3.727137 0.000000 14 H 4.409765 2.490194 1.807683 0.000000 15 H 3.737633 3.382077 2.888989 2.323382 0.000000 16 H 4.240078 4.431032 2.426478 3.070080 1.797522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207843 -1.021211 0.171520 2 6 0 1.339012 0.210458 -0.443853 3 6 0 0.815027 1.338510 0.193241 4 6 0 -1.205196 1.027899 0.178636 5 6 0 -1.351822 -0.213619 -0.413344 6 6 0 -0.809587 -1.336192 0.199269 7 1 0 1.532011 -1.909591 -0.338898 8 1 0 1.366370 0.230234 -1.519171 9 1 0 -1.446219 -0.256493 -1.492131 10 1 0 -0.852031 -1.429475 1.269072 11 1 0 -0.842836 -2.276838 -0.319191 12 1 0 1.317016 -1.065294 1.240207 13 1 0 0.817036 2.281842 -0.321283 14 1 0 1.008636 1.405719 1.248244 15 1 0 -1.292642 1.085997 1.248900 16 1 0 -1.579012 1.898831 -0.328560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650428 3.9728543 2.4877818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3799543141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.598184090 A.U. after 13 cycles Convg = 0.6464D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009702289 0.000372364 0.006834090 2 6 0.011271003 0.003026309 -0.001092530 3 6 -0.011313179 -0.007321551 0.008484129 4 6 0.006190485 0.004501913 -0.001314827 5 6 -0.010163799 -0.000808949 -0.005548071 6 6 0.005674713 -0.007737344 -0.006715049 7 1 -0.000259687 -0.000235952 0.000772128 8 1 -0.003697781 0.000351133 0.001746092 9 1 0.004420337 0.004749255 -0.002098848 10 1 0.001827133 0.000397207 0.001385527 11 1 0.001407889 -0.000346201 -0.001444741 12 1 0.000480131 0.000233142 -0.000587997 13 1 -0.002840058 0.001271476 0.002369586 14 1 0.008723431 0.001183865 -0.004596517 15 1 -0.000260225 0.000901433 -0.000006661 16 1 -0.001758104 -0.000538100 0.001813690 ------------------------------------------------------------------- Cartesian Forces: Max 0.011313179 RMS 0.004699141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010628027 RMS 0.002662759 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 8 9 10 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20775 0.00023 0.00844 0.01336 0.01950 Eigenvalues --- 0.02272 0.02478 0.02749 0.02822 0.03006 Eigenvalues --- 0.04064 0.04578 0.04827 0.05615 0.05653 Eigenvalues --- 0.05765 0.06332 0.06479 0.06725 0.07336 Eigenvalues --- 0.07491 0.08325 0.09885 0.11464 0.14673 Eigenvalues --- 0.16384 0.19581 0.29684 0.33448 0.36063 Eigenvalues --- 0.38049 0.38196 0.38234 0.38513 0.38739 Eigenvalues --- 0.38762 0.38917 0.38926 0.41309 0.42129 Eigenvalues --- 0.44206 0.509791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R9 R4 1 0.57977 -0.56159 -0.23420 0.22989 0.22307 R1 D29 D24 A28 D27 1 -0.22128 0.10914 0.10302 -0.10189 0.10020 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06277 -0.22128 0.00522 -0.20775 2 R2 0.00416 0.00173 -0.00422 0.00023 3 R3 0.00345 0.00327 -0.00772 0.00844 4 R4 -0.06380 0.22307 -0.00256 0.01336 5 R5 0.00000 -0.00096 -0.00265 0.01950 6 R6 0.57753 -0.56159 0.00064 0.02272 7 R7 -0.00419 -0.00184 0.00351 0.02478 8 R8 -0.00348 -0.00360 0.00054 0.02749 9 R9 -0.06549 0.22989 0.00089 0.02822 10 R10 -0.00347 -0.00336 0.00317 0.03006 11 R11 -0.00418 -0.00210 0.00128 0.04064 12 R12 0.06628 -0.23420 -0.00256 0.04578 13 R13 0.00002 -0.00098 -0.00154 0.04827 14 R14 0.00345 0.00334 0.00112 0.05615 15 R15 0.00416 0.00194 0.00079 0.05653 16 R16 -0.57964 0.57977 -0.00105 0.05765 17 A1 -0.04513 0.03452 0.00082 0.06332 18 A2 -0.02608 0.03218 0.00265 0.06479 19 A3 -0.02152 -0.00188 0.00000 0.06725 20 A4 -0.00091 0.00245 0.00047 0.07336 21 A5 -0.00995 0.00951 -0.00645 0.07491 22 A6 0.01029 -0.00986 0.00277 0.08325 23 A7 -0.10750 0.08637 -0.00024 0.09885 24 A8 0.04446 -0.03325 0.00018 0.11464 25 A9 0.03581 -0.03889 -0.00074 0.14673 26 A10 -0.04639 0.00132 0.00789 0.16384 27 A11 -0.01379 0.02415 -0.00179 0.19581 28 A12 0.02679 0.00151 0.00078 0.29684 29 A13 -0.10680 0.09279 0.00788 0.33448 30 A14 -0.01127 0.01301 0.00434 0.36063 31 A15 -0.04658 0.00626 -0.00018 0.38049 32 A16 0.02475 -0.03252 -0.00098 0.38196 33 A17 0.05272 -0.03798 -0.00032 0.38234 34 A18 0.02292 0.00218 0.00082 0.38513 35 A19 0.00048 0.00810 -0.00107 0.38739 36 A20 0.00851 -0.00125 -0.00042 0.38762 37 A21 -0.00911 -0.00245 0.00083 0.38917 38 A22 -0.02453 0.03826 0.00068 0.38926 39 A23 -0.04650 0.03286 0.00277 0.41309 40 A24 -0.01972 -0.00458 -0.00308 0.42129 41 A25 0.10541 -0.07997 0.01342 0.44206 42 A26 0.04519 -0.00486 -0.00787 0.50979 43 A27 0.01266 -0.03090 0.000001000.00000 44 A28 0.11032 -0.10189 0.000001000.00000 45 A29 0.00693 -0.02022 0.000001000.00000 46 A30 0.04634 0.00220 0.000001000.00000 47 D1 0.16612 -0.09508 0.000001000.00000 48 D2 0.16421 -0.09637 0.000001000.00000 49 D3 -0.01142 0.02359 0.000001000.00000 50 D4 -0.01332 0.02231 0.000001000.00000 51 D5 0.05853 -0.04443 0.000001000.00000 52 D6 0.16767 -0.08904 0.000001000.00000 53 D7 -0.00655 0.01897 0.000001000.00000 54 D8 0.05447 -0.03747 0.000001000.00000 55 D9 0.16362 -0.08208 0.000001000.00000 56 D10 -0.01060 0.02593 0.000001000.00000 57 D11 -0.00331 0.00725 0.000001000.00000 58 D12 -0.00438 -0.00239 0.000001000.00000 59 D13 0.00794 0.00470 0.000001000.00000 60 D14 -0.00778 -0.00039 0.000001000.00000 61 D15 -0.00885 -0.01002 0.000001000.00000 62 D16 0.00346 -0.00294 0.000001000.00000 63 D17 0.00344 0.00762 0.000001000.00000 64 D18 0.00237 -0.00202 0.000001000.00000 65 D19 0.01468 0.00507 0.000001000.00000 66 D20 -0.05648 0.04783 0.000001000.00000 67 D21 -0.05368 0.03898 0.000001000.00000 68 D22 0.01098 -0.01053 0.000001000.00000 69 D23 0.01378 -0.01938 0.000001000.00000 70 D24 -0.16489 0.10302 0.000001000.00000 71 D25 -0.16209 0.09417 0.000001000.00000 72 D26 0.01436 -0.02542 0.000001000.00000 73 D27 -0.16531 0.10020 0.000001000.00000 74 D28 0.01639 -0.01648 0.000001000.00000 75 D29 -0.16327 0.10914 0.000001000.00000 76 D30 0.05731 -0.04932 0.000001000.00000 77 D31 0.05541 -0.05060 0.000001000.00000 78 D32 0.00152 -0.00193 0.000001000.00000 79 D33 -0.00159 -0.01076 0.000001000.00000 80 D34 0.01033 -0.00219 0.000001000.00000 81 D35 -0.00823 -0.00713 0.000001000.00000 82 D36 -0.01135 -0.01596 0.000001000.00000 83 D37 0.00057 -0.00739 0.000001000.00000 84 D38 0.00303 0.00300 0.000001000.00000 85 D39 -0.00008 -0.00583 0.000001000.00000 86 D40 0.01183 0.00274 0.000001000.00000 87 D41 -0.05534 0.04948 0.000001000.00000 88 D42 -0.05330 0.05842 0.000001000.00000 RFO step: Lambda0=1.310586826D-04 Lambda=-8.76547094D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.06732283 RMS(Int)= 0.00554069 Iteration 2 RMS(Cart)= 0.00454238 RMS(Int)= 0.00161732 Iteration 3 RMS(Cart)= 0.00002710 RMS(Int)= 0.00161708 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00161708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61363 0.00205 0.00000 0.01312 0.01324 2.62687 R2 2.03076 0.00002 0.00000 -0.00319 -0.00319 2.02757 R3 2.03175 0.00035 0.00000 0.00138 0.00138 2.03313 R4 2.64085 -0.00381 0.00000 -0.03552 -0.03564 2.60521 R5 2.03306 0.00052 0.00000 0.01312 0.01312 2.04618 R6 3.86263 0.00358 0.00000 0.12014 0.12014 3.98277 R7 2.03057 0.00017 0.00000 0.00047 0.00047 2.03103 R8 2.03094 0.00145 0.00000 0.00115 0.00115 2.03209 R9 2.61391 0.00618 0.00000 0.00085 0.00096 2.61488 R10 2.03221 0.00081 0.00000 -0.00077 -0.00077 2.03144 R11 2.03135 0.00002 0.00000 -0.00158 -0.00158 2.02977 R12 2.62494 -0.00514 0.00000 -0.02143 -0.02154 2.60340 R13 2.04800 -0.00524 0.00000 -0.00789 -0.00789 2.04011 R14 2.03089 0.00008 0.00000 -0.00426 -0.00426 2.02663 R15 2.03066 0.00033 0.00000 0.00063 0.00063 2.03129 R16 3.85893 0.01063 0.00000 0.12079 0.12078 3.97972 A1 2.09007 -0.00040 0.00000 0.02444 0.02372 2.11379 A2 2.05911 -0.00032 0.00000 -0.04626 -0.04631 2.01281 A3 1.99061 0.00037 0.00000 0.01174 0.01205 2.00266 A4 2.07195 0.00368 0.00000 0.02204 0.01801 2.08997 A5 2.05273 -0.00217 0.00000 0.01388 0.00979 2.06252 A6 2.03797 -0.00052 0.00000 0.03850 0.03466 2.07262 A7 1.81797 0.00012 0.00000 -0.01029 -0.00915 1.80882 A8 2.08248 -0.00178 0.00000 0.01190 0.01024 2.09273 A9 2.01579 0.00468 0.00000 0.07730 0.07245 2.08825 A10 1.70301 0.00523 0.00000 0.02136 0.02123 1.72424 A11 1.76661 -0.00924 0.00000 -0.14978 -0.14739 1.61923 A12 1.99853 -0.00073 0.00000 -0.00625 -0.00979 1.98874 A13 1.81751 0.00145 0.00000 -0.00105 -0.00034 1.81717 A14 1.63589 -0.00123 0.00000 -0.05235 -0.05180 1.58409 A15 1.79667 -0.00144 0.00000 -0.08042 -0.08090 1.71577 A16 2.05533 0.00054 0.00000 0.06023 0.05865 2.11399 A17 2.08107 -0.00041 0.00000 0.00556 0.00230 2.08336 A18 1.97962 0.00057 0.00000 0.01453 0.00929 1.98891 A19 2.08890 0.00392 0.00000 0.04915 0.04633 2.13523 A20 2.06094 -0.00380 0.00000 -0.02388 -0.02871 2.03222 A21 2.02755 0.00029 0.00000 0.04021 0.03702 2.06457 A22 2.08719 -0.00080 0.00000 0.02658 0.02629 2.11348 A23 2.07438 -0.00010 0.00000 -0.02079 -0.02125 2.05313 A24 1.98567 0.00053 0.00000 0.01370 0.01368 1.99935 A25 1.81018 0.00180 0.00000 0.01369 0.01452 1.82470 A26 1.74869 0.00129 0.00000 0.02132 0.02048 1.76917 A27 1.65137 -0.00263 0.00000 -0.01979 -0.02054 1.63083 A28 1.82865 -0.00248 0.00000 -0.02780 -0.02697 1.80168 A29 1.63678 -0.00093 0.00000 -0.00801 -0.00812 1.62866 A30 1.73051 0.00430 0.00000 0.00341 0.00272 1.73323 D1 3.05438 0.00087 0.00000 0.05938 0.05943 3.11382 D2 0.43633 -0.00091 0.00000 -0.10086 -0.10036 0.33597 D3 -0.66942 0.00035 0.00000 0.04424 0.04364 -0.62578 D4 2.99572 -0.00143 0.00000 -0.11600 -0.11616 2.87955 D5 -1.15507 0.00422 0.00000 0.02001 0.01953 -1.13554 D6 -3.02809 -0.00150 0.00000 -0.00459 -0.00501 -3.03309 D7 0.76547 -0.00466 0.00000 -0.13064 -0.13353 0.63194 D8 1.46734 0.00548 0.00000 0.17169 0.17288 1.64022 D9 -0.40568 -0.00023 0.00000 0.14709 0.14834 -0.25733 D10 -2.89531 -0.00340 0.00000 0.02104 0.01982 -2.87548 D11 0.03646 -0.00022 0.00000 -0.00135 -0.00025 0.03621 D12 2.12829 0.00027 0.00000 0.04477 0.04483 2.17312 D13 -2.14653 0.00026 0.00000 0.03059 0.03226 -2.11428 D14 2.18126 -0.00008 0.00000 0.01646 0.01609 2.19735 D15 -2.01009 0.00040 0.00000 0.06257 0.06116 -1.94893 D16 -0.00173 0.00039 0.00000 0.04840 0.04859 0.04686 D17 -2.06100 -0.00164 0.00000 -0.02135 -0.02204 -2.08305 D18 0.03083 -0.00116 0.00000 0.02477 0.02303 0.05386 D19 2.03919 -0.00116 0.00000 0.01059 0.01046 2.04965 D20 1.09336 -0.00023 0.00000 0.00746 0.00653 1.09989 D21 -1.55238 -0.00116 0.00000 -0.14627 -0.14498 -1.69736 D22 -0.68735 0.00017 0.00000 0.04806 0.04779 -0.63955 D23 2.95010 -0.00077 0.00000 -0.10566 -0.10371 2.84638 D24 3.08182 -0.00120 0.00000 -0.09172 -0.09336 2.98846 D25 0.43608 -0.00214 0.00000 -0.24545 -0.24487 0.19121 D26 0.67787 0.00072 0.00000 0.00879 0.00724 0.68511 D27 -3.03347 0.00019 0.00000 0.05022 0.04842 -2.98505 D28 -2.95042 0.00049 0.00000 0.14197 0.14354 -2.80688 D29 -0.37858 -0.00004 0.00000 0.18341 0.18471 -0.19386 D30 1.12675 -0.00182 0.00000 0.01166 0.01084 1.13759 D31 -1.49131 -0.00360 0.00000 -0.14858 -0.14896 -1.64026 D32 0.00564 0.00004 0.00000 -0.02715 -0.02690 -0.02126 D33 -2.12278 0.00182 0.00000 -0.04582 -0.04569 -2.16847 D34 2.15638 0.00083 0.00000 -0.05868 -0.05839 2.09799 D35 -2.16303 -0.00075 0.00000 -0.06816 -0.06835 -2.23139 D36 1.99174 0.00103 0.00000 -0.08683 -0.08715 1.90459 D37 -0.01229 0.00004 0.00000 -0.09968 -0.09985 -0.11213 D38 2.10488 -0.00074 0.00000 -0.07930 -0.07924 2.02564 D39 -0.02354 0.00104 0.00000 -0.09797 -0.09803 -0.12157 D40 -2.02757 0.00006 0.00000 -0.11082 -0.11073 -2.13830 D41 -1.12310 0.00378 0.00000 0.02574 0.02468 -1.09842 D42 1.53179 0.00355 0.00000 0.15892 0.16097 1.69276 Item Value Threshold Converged? Maximum Force 0.010628 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.278928 0.001800 NO RMS Displacement 0.068081 0.001200 NO Predicted change in Energy=-6.293439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550504 -0.161774 -1.058660 2 6 0 -1.991484 -0.565153 0.148448 3 6 0 -0.868104 0.073184 0.629214 4 6 0 0.615502 -0.393190 -0.793231 5 6 0 -0.054142 -1.139069 -1.747148 6 6 0 -1.084325 -0.619025 -2.499623 7 1 0 -3.409450 -0.659555 -1.465642 8 1 0 -2.221256 -1.559070 0.511451 9 1 0 0.025555 -2.212266 -1.661182 10 1 0 -1.046363 0.386461 -2.870698 11 1 0 -1.648059 -1.299891 -3.111233 12 1 0 -2.507147 0.895051 -1.255557 13 1 0 -0.375286 -0.299268 1.508734 14 1 0 -0.752791 1.131789 0.479537 15 1 0 0.817692 0.651501 -0.946037 16 1 0 1.312014 -0.880759 -0.136832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390082 0.000000 3 C 2.394701 1.378619 0.000000 4 C 3.185530 2.777176 2.107591 0.000000 5 C 2.767841 2.770552 2.789120 1.383734 0.000000 6 C 2.105976 2.799664 3.211779 2.419130 1.377658 7 H 1.072944 2.150541 3.373984 4.089417 3.401070 8 H 2.127461 1.082791 2.123474 3.332967 3.158172 9 H 3.347183 3.171149 3.356758 2.100099 1.079580 10 H 2.417950 3.303644 3.518423 2.772278 2.138717 11 H 2.514512 3.359062 4.060124 3.364365 2.104082 12 H 1.075884 2.090296 2.629504 3.409436 3.224367 13 H 3.367787 2.129124 1.074777 2.507892 3.377746 14 H 2.696503 2.126874 1.075334 2.411996 3.256230 15 H 3.466820 3.251094 2.378608 1.074993 2.146629 16 H 4.035561 3.330779 2.499949 1.074109 2.127492 6 7 8 9 10 6 C 0.000000 7 H 2.544989 0.000000 8 H 3.353037 2.475849 0.000000 9 H 2.115002 3.774707 3.192986 0.000000 10 H 1.072446 2.941515 4.074849 3.060281 0.000000 11 H 1.074914 2.494093 3.676896 2.395007 1.806564 12 H 2.421683 1.809720 3.037559 4.029210 2.236344 13 H 4.083124 4.264137 2.447300 3.724057 4.483302 14 H 3.471406 3.748396 3.065637 4.046134 3.444674 15 H 2.765056 4.456185 4.030645 3.056153 2.692447 16 H 3.375460 4.909877 3.655731 2.398235 3.826462 11 12 13 14 15 11 H 0.000000 12 H 2.999889 0.000000 13 H 4.895435 3.689517 0.000000 14 H 4.428115 2.478783 1.802686 0.000000 15 H 3.817844 3.348085 2.890166 2.174708 0.000000 16 H 4.217199 4.357871 2.427550 2.948504 1.801940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942774 -1.278888 0.178272 2 6 0 1.378868 -0.107467 -0.429942 3 6 0 1.154542 1.106424 0.183846 4 6 0 -0.945301 1.286802 0.175827 5 6 0 -1.383244 0.106239 -0.397929 6 6 0 -1.157421 -1.123003 0.181648 7 1 0 1.083227 -2.233105 -0.291785 8 1 0 1.568930 -0.124950 -1.495779 9 1 0 -1.612713 0.140406 -1.452286 10 1 0 -1.227772 -1.255999 1.243487 11 1 0 -1.397595 -1.997792 -0.394981 12 1 0 1.008268 -1.291859 1.252082 13 1 0 1.399775 2.019113 -0.328020 14 1 0 1.208917 1.178787 1.255364 15 1 0 -0.952075 1.422295 1.242225 16 1 0 -1.020268 2.202467 -0.380633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5455712 3.8198643 2.4085111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5355899432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600647906 A.U. after 14 cycles Convg = 0.6219D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001539408 0.004918522 0.006897936 2 6 -0.006529556 -0.002183691 -0.003474343 3 6 0.000983112 -0.002697825 0.006617257 4 6 0.001682198 -0.001372140 0.000156437 5 6 0.014283765 0.001873275 0.004519588 6 6 -0.009636539 -0.005841498 -0.001749090 7 1 0.000047342 -0.001596094 0.000805048 8 1 0.003227073 0.004034558 -0.002090880 9 1 -0.004930122 0.002303582 0.001424569 10 1 0.000756243 0.001900912 0.002692372 11 1 0.001557253 0.001815483 -0.003691909 12 1 -0.000831375 -0.000636563 -0.004818353 13 1 -0.002410067 0.000473184 0.001278888 14 1 -0.001014733 -0.001245289 -0.002122168 15 1 -0.001758505 -0.001037579 -0.002968003 16 1 0.003034503 -0.000708839 -0.003477349 ------------------------------------------------------------------- Cartesian Forces: Max 0.014283765 RMS 0.003870101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006453348 RMS 0.001903109 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20751 0.00363 0.01278 0.01534 0.02019 Eigenvalues --- 0.02282 0.02473 0.02763 0.02889 0.03092 Eigenvalues --- 0.04164 0.04542 0.04950 0.05655 0.05662 Eigenvalues --- 0.05789 0.06313 0.06495 0.06796 0.07352 Eigenvalues --- 0.07688 0.08347 0.10228 0.12264 0.14750 Eigenvalues --- 0.16703 0.19640 0.29758 0.33438 0.36073 Eigenvalues --- 0.38050 0.38204 0.38235 0.38513 0.38741 Eigenvalues --- 0.38760 0.38918 0.38933 0.41234 0.42580 Eigenvalues --- 0.44311 0.510291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R9 R4 1 0.57430 -0.56545 -0.23149 0.23077 0.22327 R1 D24 D25 D29 A28 1 -0.22272 0.10998 0.10687 0.09962 -0.09945 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06419 -0.22272 -0.00443 -0.20751 2 R2 0.00422 0.00195 0.00130 0.00363 3 R3 0.00349 0.00322 -0.00060 0.01278 4 R4 -0.06277 0.22327 0.00059 0.01534 5 R5 -0.00005 -0.00205 -0.00017 0.02019 6 R6 0.58162 -0.56545 -0.00008 0.02282 7 R7 -0.00413 -0.00189 0.00108 0.02473 8 R8 -0.00343 -0.00368 0.00055 0.02763 9 R9 -0.06568 0.23077 0.00005 0.02889 10 R10 -0.00342 -0.00337 -0.00410 0.03092 11 R11 -0.00413 -0.00201 -0.00258 0.04164 12 R12 0.06525 -0.23149 -0.00074 0.04542 13 R13 -0.00002 -0.00114 0.00350 0.04950 14 R14 0.00352 0.00366 -0.00072 0.05655 15 R15 0.00421 0.00193 -0.00093 0.05662 16 R16 -0.57705 0.57430 -0.00111 0.05789 17 A1 -0.04988 0.03572 0.00083 0.06313 18 A2 -0.02504 0.03480 0.00215 0.06495 19 A3 -0.02210 -0.00173 0.00199 0.06796 20 A4 0.00143 0.00041 -0.00142 0.07352 21 A5 -0.01082 0.01051 0.00348 0.07688 22 A6 0.00999 -0.01192 0.00283 0.08347 23 A7 -0.10807 0.08540 0.00385 0.10228 24 A8 0.04178 -0.03167 -0.00089 0.12264 25 A9 0.02251 -0.03187 -0.00170 0.14750 26 A10 -0.04533 0.00148 -0.00589 0.16703 27 A11 -0.00751 0.02535 -0.00264 0.19640 28 A12 0.01788 0.00682 -0.00126 0.29758 29 A13 -0.11097 0.09480 0.00312 0.33438 30 A14 -0.00294 0.00991 -0.00121 0.36073 31 A15 -0.04612 0.01081 -0.00007 0.38050 32 A16 0.01827 -0.03036 0.00115 0.38204 33 A17 0.04228 -0.03163 -0.00025 0.38235 34 A18 0.01529 0.00735 -0.00017 0.38513 35 A19 -0.00077 0.00793 0.00065 0.38741 36 A20 0.01041 -0.00159 -0.00027 0.38760 37 A21 -0.00935 -0.00505 -0.00008 0.38918 38 A22 -0.02273 0.03427 -0.00117 0.38933 39 A23 -0.04287 0.03240 -0.00091 0.41234 40 A24 -0.01835 -0.00621 0.00917 0.42580 41 A25 0.10638 -0.08379 -0.00599 0.44311 42 A26 0.04364 -0.00442 -0.00529 0.51029 43 A27 0.01529 -0.03148 0.000001000.00000 44 A28 0.10709 -0.09945 0.000001000.00000 45 A29 0.00605 -0.01719 0.000001000.00000 46 A30 0.05036 -0.00030 0.000001000.00000 47 D1 0.16855 -0.09794 0.000001000.00000 48 D2 0.16470 -0.09248 0.000001000.00000 49 D3 -0.00785 0.02159 0.000001000.00000 50 D4 -0.01171 0.02705 0.000001000.00000 51 D5 0.05298 -0.04367 0.000001000.00000 52 D6 0.16480 -0.09010 0.000001000.00000 53 D7 -0.01590 0.02909 0.000001000.00000 54 D8 0.05254 -0.04451 0.000001000.00000 55 D9 0.16436 -0.09094 0.000001000.00000 56 D10 -0.01634 0.02825 0.000001000.00000 57 D11 0.00058 0.00302 0.000001000.00000 58 D12 -0.00069 -0.00905 0.000001000.00000 59 D13 0.01060 0.00092 0.000001000.00000 60 D14 -0.00965 -0.00102 0.000001000.00000 61 D15 -0.01092 -0.01310 0.000001000.00000 62 D16 0.00037 -0.00313 0.000001000.00000 63 D17 0.00148 0.01099 0.000001000.00000 64 D18 0.00021 -0.00108 0.000001000.00000 65 D19 0.01150 0.00889 0.000001000.00000 66 D20 -0.05140 0.04688 0.000001000.00000 67 D21 -0.05062 0.04377 0.000001000.00000 68 D22 0.01837 -0.01648 0.000001000.00000 69 D23 0.01915 -0.01959 0.000001000.00000 70 D24 -0.16415 0.10998 0.000001000.00000 71 D25 -0.16337 0.10687 0.000001000.00000 72 D26 0.01281 -0.02825 0.000001000.00000 73 D27 -0.16759 0.09574 0.000001000.00000 74 D28 0.01574 -0.02438 0.000001000.00000 75 D29 -0.16466 0.09962 0.000001000.00000 76 D30 0.05766 -0.04723 0.000001000.00000 77 D31 0.05381 -0.04176 0.000001000.00000 78 D32 0.00256 -0.00223 0.000001000.00000 79 D33 0.00075 -0.01071 0.000001000.00000 80 D34 0.01109 -0.00072 0.000001000.00000 81 D35 -0.00917 -0.00314 0.000001000.00000 82 D36 -0.01098 -0.01162 0.000001000.00000 83 D37 -0.00064 -0.00163 0.000001000.00000 84 D38 0.00257 0.00735 0.000001000.00000 85 D39 0.00077 -0.00113 0.000001000.00000 86 D40 0.01110 0.00886 0.000001000.00000 87 D41 -0.05770 0.04652 0.000001000.00000 88 D42 -0.05476 0.05039 0.000001000.00000 RFO step: Lambda0=9.432105159D-05 Lambda=-2.50911859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03182605 RMS(Int)= 0.00076250 Iteration 2 RMS(Cart)= 0.00072918 RMS(Int)= 0.00031288 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62687 -0.00241 0.00000 -0.01318 -0.01324 2.61364 R2 2.02757 0.00040 0.00000 0.00173 0.00173 2.02930 R3 2.03313 0.00022 0.00000 -0.00140 -0.00140 2.03172 R4 2.60521 0.00116 0.00000 0.01349 0.01351 2.61872 R5 2.04618 -0.00509 0.00000 -0.00786 -0.00786 2.03832 R6 3.98277 0.00603 0.00000 -0.01019 -0.01024 3.97253 R7 2.03103 -0.00022 0.00000 -0.00090 -0.00090 2.03014 R8 2.03209 -0.00104 0.00000 -0.00088 -0.00088 2.03120 R9 2.61488 -0.00442 0.00000 -0.00151 -0.00155 2.61333 R10 2.03144 -0.00092 0.00000 -0.00115 -0.00115 2.03029 R11 2.02977 0.00016 0.00000 0.00095 0.00095 2.03072 R12 2.60340 0.00645 0.00000 0.01378 0.01385 2.61725 R13 2.04011 -0.00254 0.00000 -0.00148 -0.00148 2.03863 R14 2.02663 0.00088 0.00000 0.00305 0.00305 2.02968 R15 2.03129 0.00013 0.00000 -0.00004 -0.00004 2.03125 R16 3.97972 -0.00020 0.00000 -0.02607 -0.02602 3.95369 A1 2.11379 -0.00157 0.00000 -0.00631 -0.00672 2.10707 A2 2.01281 0.00334 0.00000 0.04576 0.04539 2.05820 A3 2.00266 -0.00061 0.00000 -0.00781 -0.00875 1.99391 A4 2.08997 0.00203 0.00000 0.00419 0.00408 2.09404 A5 2.06252 0.00029 0.00000 0.00257 0.00258 2.06510 A6 2.07262 -0.00234 0.00000 -0.00862 -0.00853 2.06409 A7 1.80882 0.00101 0.00000 0.00606 0.00602 1.81485 A8 2.09273 0.00033 0.00000 -0.00539 -0.00609 2.08664 A9 2.08825 -0.00209 0.00000 -0.03024 -0.03050 2.05775 A10 1.72424 0.00146 0.00000 0.03852 0.03861 1.76285 A11 1.61923 -0.00095 0.00000 0.00952 0.00957 1.62879 A12 1.98874 0.00099 0.00000 0.00918 0.00838 1.99712 A13 1.81717 -0.00222 0.00000 -0.00343 -0.00339 1.81378 A14 1.58409 0.00114 0.00000 0.02808 0.02817 1.61226 A15 1.71577 0.00416 0.00000 0.04886 0.04896 1.76473 A16 2.11399 -0.00117 0.00000 -0.02969 -0.03021 2.08378 A17 2.08336 -0.00108 0.00000 -0.01283 -0.01352 2.06984 A18 1.98891 0.00100 0.00000 0.01004 0.00822 1.99713 A19 2.13523 0.00245 0.00000 -0.00759 -0.00759 2.12764 A20 2.03222 0.00101 0.00000 0.01955 0.01947 2.05169 A21 2.06457 -0.00372 0.00000 -0.01557 -0.01556 2.04901 A22 2.11348 -0.00149 0.00000 -0.01131 -0.01119 2.10229 A23 2.05313 0.00081 0.00000 0.01125 0.01089 2.06402 A24 1.99935 0.00004 0.00000 -0.00333 -0.00317 1.99618 A25 1.82470 -0.00050 0.00000 -0.00324 -0.00328 1.82142 A26 1.76917 0.00076 0.00000 -0.02058 -0.02068 1.74849 A27 1.63083 -0.00223 0.00000 -0.03085 -0.03054 1.60029 A28 1.80168 0.00104 0.00000 0.01388 0.01373 1.81542 A29 1.62866 -0.00141 0.00000 -0.02617 -0.02619 1.60247 A30 1.73323 0.00158 0.00000 0.01777 0.01754 1.75077 D1 3.11382 -0.00091 0.00000 -0.05354 -0.05363 3.06019 D2 0.33597 -0.00034 0.00000 -0.04616 -0.04622 0.28974 D3 -0.62578 0.00101 0.00000 0.00012 0.00039 -0.62539 D4 2.87955 0.00159 0.00000 0.00750 0.00779 2.88735 D5 -1.13554 0.00065 0.00000 -0.00818 -0.00803 -1.14357 D6 -3.03309 -0.00200 0.00000 -0.05764 -0.05740 -3.09050 D7 0.63194 -0.00063 0.00000 -0.00379 -0.00393 0.62802 D8 1.64022 0.00062 0.00000 -0.01326 -0.01313 1.62709 D9 -0.25733 -0.00203 0.00000 -0.06273 -0.06251 -0.31984 D10 -2.87548 -0.00065 0.00000 -0.00888 -0.00903 -2.88452 D11 0.03621 -0.00156 0.00000 0.01638 0.01637 0.05258 D12 2.17312 -0.00282 0.00000 -0.00667 -0.00715 2.16596 D13 -2.11428 -0.00128 0.00000 0.01212 0.01229 -2.10199 D14 2.19735 -0.00028 0.00000 0.02788 0.02800 2.22535 D15 -1.94893 -0.00154 0.00000 0.00483 0.00448 -1.94445 D16 0.04686 0.00000 0.00000 0.02362 0.02392 0.07078 D17 -2.08305 0.00073 0.00000 0.04388 0.04412 -2.03892 D18 0.05386 -0.00054 0.00000 0.02083 0.02060 0.07446 D19 2.04965 0.00100 0.00000 0.03962 0.04004 2.08969 D20 1.09989 -0.00160 0.00000 -0.02174 -0.02180 1.07809 D21 -1.69736 -0.00002 0.00000 -0.00724 -0.00716 -1.70452 D22 -0.63955 -0.00111 0.00000 -0.04317 -0.04294 -0.68249 D23 2.84638 0.00046 0.00000 -0.02867 -0.02830 2.81808 D24 2.98846 0.00155 0.00000 0.03039 0.03003 3.01849 D25 0.19121 0.00312 0.00000 0.04489 0.04467 0.23588 D26 0.68511 -0.00084 0.00000 -0.03749 -0.03750 0.64761 D27 -2.98505 -0.00215 0.00000 -0.04530 -0.04541 -3.03046 D28 -2.80688 -0.00153 0.00000 -0.04565 -0.04556 -2.85244 D29 -0.19386 -0.00284 0.00000 -0.05346 -0.05346 -0.24733 D30 1.13759 -0.00065 0.00000 -0.02114 -0.02120 1.11638 D31 -1.64026 -0.00008 0.00000 -0.01376 -0.01379 -1.65406 D32 -0.02126 -0.00215 0.00000 0.02699 0.02698 0.00571 D33 -2.16847 -0.00036 0.00000 0.04412 0.04415 -2.12433 D34 2.09799 -0.00033 0.00000 0.05048 0.05065 2.14864 D35 -2.23139 -0.00052 0.00000 0.04525 0.04534 -2.18605 D36 1.90459 0.00127 0.00000 0.06238 0.06250 1.96710 D37 -0.11213 0.00130 0.00000 0.06874 0.06901 -0.04312 D38 2.02564 0.00054 0.00000 0.06454 0.06434 2.08998 D39 -0.12157 0.00233 0.00000 0.08167 0.08151 -0.04006 D40 -2.13830 0.00236 0.00000 0.08803 0.08801 -2.05028 D41 -1.09842 0.00075 0.00000 -0.01049 -0.01045 -1.10887 D42 1.69276 0.00006 0.00000 -0.01865 -0.01850 1.67426 Item Value Threshold Converged? Maximum Force 0.006453 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.132117 0.001800 NO RMS Displacement 0.031861 0.001200 NO Predicted change in Energy=-1.311532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556941 -0.169625 -1.050939 2 6 0 -1.993805 -0.561231 0.150072 3 6 0 -0.860116 0.078964 0.624677 4 6 0 0.624689 -0.408553 -0.781317 5 6 0 -0.051317 -1.143920 -1.737717 6 6 0 -1.089623 -0.603317 -2.477895 7 1 0 -3.390022 -0.704733 -1.466644 8 1 0 -2.215287 -1.549580 0.520955 9 1 0 0.003689 -2.219267 -1.671337 10 1 0 -1.052558 0.420389 -2.800785 11 1 0 -1.642345 -1.254522 -3.130448 12 1 0 -2.535286 0.876049 -1.299994 13 1 0 -0.400907 -0.261487 1.534263 14 1 0 -0.768155 1.135325 0.448663 15 1 0 0.847404 0.625206 -0.971153 16 1 0 1.342433 -0.910732 -0.158862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383078 0.000000 3 C 2.397645 1.385766 0.000000 4 C 3.201961 2.783398 2.102174 0.000000 5 C 2.774719 2.770655 2.780379 1.382914 0.000000 6 C 2.092204 2.779483 3.184986 2.419747 1.384988 7 H 1.073860 2.140978 3.374645 4.083540 3.378360 8 H 2.119400 1.078630 2.121179 3.326156 3.154191 9 H 3.338077 3.171214 3.361504 2.111034 1.078798 10 H 2.381858 3.249166 3.447811 2.752917 2.140014 11 H 2.517508 3.371348 4.060915 3.372465 2.117381 12 H 1.075142 2.112265 2.673181 3.450314 3.231404 13 H 3.367519 2.131467 1.074302 2.536806 3.406868 14 H 2.674221 2.114161 1.074866 2.415869 3.238684 15 H 3.496811 3.276773 2.400142 1.074382 2.127234 16 H 4.068189 3.368690 2.538632 1.074612 2.118891 6 7 8 9 10 6 C 0.000000 7 H 2.514906 0.000000 8 H 3.340005 2.458520 0.000000 9 H 2.111199 3.721960 3.190373 0.000000 10 H 1.074060 2.917116 4.033196 3.059264 0.000000 11 H 1.074893 2.474850 3.707838 2.401909 1.806059 12 H 2.380318 1.804776 3.049906 4.020605 2.158351 13 H 4.085166 4.258722 2.444984 3.777892 4.436467 14 H 3.419205 3.732078 3.050923 4.042702 3.339302 15 H 2.744378 4.468783 4.041801 3.048465 2.645630 16 H 3.374509 4.914149 3.677995 2.406674 3.806261 11 12 13 14 15 11 H 0.000000 12 H 2.947411 0.000000 13 H 4.928165 3.725932 0.000000 14 H 4.391539 2.499556 1.806788 0.000000 15 H 3.794045 3.407880 2.936258 2.210459 0.000000 16 H 4.225803 4.419442 2.515437 3.001669 1.806648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072956 1.180934 0.165455 2 6 0 -1.382710 -0.029732 -0.427205 3 6 0 -1.026237 -1.216086 0.193953 4 6 0 1.075610 -1.193138 0.164784 5 6 0 1.387188 0.029569 -0.401216 6 6 0 1.018604 1.225789 0.191571 7 1 0 -1.276383 2.106789 -0.339108 8 1 0 -1.572579 -0.046033 -1.488868 9 1 0 1.616240 0.047682 -1.455261 10 1 0 1.037003 1.332163 1.260193 11 1 0 1.198256 2.137836 -0.348141 12 1 0 -1.119394 1.243104 1.237793 13 1 0 -1.227890 -2.151424 -0.294519 14 1 0 -1.073224 -1.255854 1.267056 15 1 0 1.136240 -1.311443 1.230910 16 1 0 1.284744 -2.086832 -0.394112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438118 3.8335590 2.4128918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6435739715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601848770 A.U. after 14 cycles Convg = 0.5498D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001968181 0.001218447 0.000669491 2 6 -0.000465297 0.001916655 0.001069784 3 6 -0.004183532 -0.001954289 0.003353963 4 6 0.002061474 -0.001552918 -0.000076920 5 6 0.001532941 0.001734419 -0.004496415 6 6 0.001214108 -0.005779387 -0.001597424 7 1 -0.000820431 -0.000556080 0.002195922 8 1 0.001486646 0.001416670 -0.001547861 9 1 -0.002663389 0.001956447 0.002164993 10 1 0.002095802 0.000000986 0.001308168 11 1 0.000941928 0.001114745 -0.001822915 12 1 -0.000412210 -0.000393297 0.000040655 13 1 0.000161675 -0.000122829 -0.000065851 14 1 0.001498682 -0.000340752 -0.000865798 15 1 -0.001811528 0.000482583 0.000468552 16 1 0.001331312 0.000858601 -0.000798346 ------------------------------------------------------------------- Cartesian Forces: Max 0.005779387 RMS 0.001842940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004852092 RMS 0.001023084 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20824 -0.00181 0.01278 0.01617 0.02037 Eigenvalues --- 0.02277 0.02531 0.02770 0.02902 0.03873 Eigenvalues --- 0.04287 0.04509 0.05134 0.05642 0.05728 Eigenvalues --- 0.05787 0.06364 0.06446 0.06747 0.07336 Eigenvalues --- 0.07838 0.08332 0.10247 0.12224 0.14715 Eigenvalues --- 0.16722 0.19587 0.29753 0.33378 0.36073 Eigenvalues --- 0.38050 0.38207 0.38234 0.38514 0.38742 Eigenvalues --- 0.38760 0.38919 0.38935 0.41230 0.42581 Eigenvalues --- 0.44247 0.510371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R9 R4 1 0.57481 -0.56268 -0.23141 0.23021 0.22313 R1 D24 D25 D1 D2 1 -0.22283 0.10945 0.10510 -0.10240 -0.09988 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06387 -0.22283 0.00173 -0.20824 2 R2 0.00418 0.00203 0.00178 -0.00181 3 R3 0.00347 0.00288 -0.00035 0.01278 4 R4 -0.06334 0.22313 -0.00044 0.01617 5 R5 0.00000 -0.00275 0.00014 0.02037 6 R6 0.57981 -0.56268 0.00023 0.02277 7 R7 -0.00417 -0.00195 -0.00014 0.02531 8 R8 -0.00346 -0.00367 0.00000 0.02770 9 R9 -0.06548 0.23021 -0.00014 0.02902 10 R10 -0.00346 -0.00341 0.00145 0.03873 11 R11 -0.00417 -0.00195 0.00054 0.04287 12 R12 0.06505 -0.23141 -0.00106 0.04509 13 R13 0.00000 -0.00165 -0.00057 0.05134 14 R14 0.00347 0.00367 0.00032 0.05642 15 R15 0.00418 0.00188 0.00133 0.05728 16 R16 -0.57939 0.57481 0.00131 0.05787 17 A1 -0.04528 0.03192 -0.00100 0.06364 18 A2 -0.02257 0.03598 -0.00037 0.06446 19 A3 -0.01855 -0.00471 -0.00136 0.06747 20 A4 -0.00180 0.00394 -0.00045 0.07336 21 A5 -0.00930 0.00913 -0.00162 0.07838 22 A6 0.01118 -0.01299 0.00001 0.08332 23 A7 -0.10740 0.08627 -0.00029 0.10247 24 A8 0.04761 -0.03544 0.00001 0.12224 25 A9 0.02416 -0.03457 -0.00061 0.14715 26 A10 -0.04621 0.00612 0.00006 0.16722 27 A11 -0.01073 0.02443 -0.00113 0.19587 28 A12 0.02092 0.00485 0.00029 0.29753 29 A13 -0.10910 0.09345 0.00279 0.33378 30 A14 -0.00728 0.01391 -0.00013 0.36073 31 A15 -0.04784 0.01539 0.00002 0.38050 32 A16 0.02290 -0.03560 -0.00028 0.38207 33 A17 0.04715 -0.03615 0.00003 0.38234 34 A18 0.01957 0.00497 -0.00030 0.38514 35 A19 0.00194 0.00555 -0.00021 0.38742 36 A20 0.00870 0.00064 -0.00007 0.38760 37 A21 -0.01059 -0.00451 -0.00036 0.38919 38 A22 -0.02078 0.03120 0.00024 0.38935 39 A23 -0.04626 0.03539 0.00075 0.41230 40 A24 -0.01815 -0.00583 -0.00003 0.42581 41 A25 0.10705 -0.08244 0.00562 0.44247 42 A26 0.04400 -0.00628 -0.00548 0.51037 43 A27 0.01122 -0.03207 0.000001000.00000 44 A28 0.10861 -0.09895 0.000001000.00000 45 A29 0.00594 -0.02050 0.000001000.00000 46 A30 0.04864 0.00328 0.000001000.00000 47 D1 0.16761 -0.10240 0.000001000.00000 48 D2 0.16504 -0.09988 0.000001000.00000 49 D3 -0.01198 0.02360 0.000001000.00000 50 D4 -0.01456 0.02611 0.000001000.00000 51 D5 0.05498 -0.04361 0.000001000.00000 52 D6 0.16539 -0.09492 0.000001000.00000 53 D7 -0.01250 0.02389 0.000001000.00000 54 D8 0.05327 -0.04149 0.000001000.00000 55 D9 0.16368 -0.09280 0.000001000.00000 56 D10 -0.01421 0.02600 0.000001000.00000 57 D11 -0.00045 0.00652 0.000001000.00000 58 D12 -0.00030 -0.00796 0.000001000.00000 59 D13 0.01142 0.00259 0.000001000.00000 60 D14 -0.01154 0.00503 0.000001000.00000 61 D15 -0.01140 -0.00945 0.000001000.00000 62 D16 0.00033 0.00111 0.000001000.00000 63 D17 0.00011 0.01695 0.000001000.00000 64 D18 0.00026 0.00247 0.000001000.00000 65 D19 0.01198 0.01303 0.000001000.00000 66 D20 -0.05401 0.04409 0.000001000.00000 67 D21 -0.05207 0.03974 0.000001000.00000 68 D22 0.01426 -0.01785 0.000001000.00000 69 D23 0.01620 -0.02220 0.000001000.00000 70 D24 -0.16484 0.10945 0.000001000.00000 71 D25 -0.16290 0.10510 0.000001000.00000 72 D26 0.01499 -0.03157 0.000001000.00000 73 D27 -0.16503 0.09111 0.000001000.00000 74 D28 0.01681 -0.02623 0.000001000.00000 75 D29 -0.16321 0.09646 0.000001000.00000 76 D30 0.05569 -0.04975 0.000001000.00000 77 D31 0.05312 -0.04724 0.000001000.00000 78 D32 0.00238 0.00117 0.000001000.00000 79 D33 0.00128 -0.00595 0.000001000.00000 80 D34 0.01271 0.00404 0.000001000.00000 81 D35 -0.01017 0.00187 0.000001000.00000 82 D36 -0.01127 -0.00525 0.000001000.00000 83 D37 0.00015 0.00474 0.000001000.00000 84 D38 0.00130 0.01421 0.000001000.00000 85 D39 0.00020 0.00709 0.000001000.00000 86 D40 0.01163 0.01709 0.000001000.00000 87 D41 -0.05472 0.04582 0.000001000.00000 88 D42 -0.05290 0.05116 0.000001000.00000 RFO step: Lambda0=1.439707131D-05 Lambda=-3.03037625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10125870 RMS(Int)= 0.02194556 Iteration 2 RMS(Cart)= 0.01982489 RMS(Int)= 0.00160386 Iteration 3 RMS(Cart)= 0.00040708 RMS(Int)= 0.00154894 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00154894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61364 -0.00014 0.00000 0.02118 0.02071 2.63435 R2 2.02930 0.00006 0.00000 0.00288 0.00288 2.03219 R3 2.03172 -0.00040 0.00000 -0.00365 -0.00365 2.02807 R4 2.61872 -0.00165 0.00000 -0.03458 -0.03457 2.58415 R5 2.03832 -0.00214 0.00000 -0.01262 -0.01262 2.02569 R6 3.97253 0.00198 0.00000 0.02667 0.02680 3.99933 R7 2.03014 0.00005 0.00000 -0.00230 -0.00230 2.02784 R8 2.03120 -0.00006 0.00000 0.00006 0.00006 2.03127 R9 2.61333 0.00067 0.00000 0.01167 0.01182 2.62514 R10 2.03029 0.00001 0.00000 -0.00064 -0.00064 2.02965 R11 2.03072 0.00003 0.00000 0.00062 0.00062 2.03134 R12 2.61725 -0.00250 0.00000 -0.01262 -0.01220 2.60505 R13 2.03863 -0.00195 0.00000 -0.01074 -0.01074 2.02789 R14 2.02968 -0.00032 0.00000 0.00144 0.00144 2.03112 R15 2.03125 -0.00005 0.00000 -0.00241 -0.00241 2.02885 R16 3.95369 0.00485 0.00000 0.06177 0.06158 4.01527 A1 2.10707 -0.00095 0.00000 -0.07267 -0.07229 2.03477 A2 2.05820 0.00003 0.00000 0.01260 0.01246 2.07066 A3 1.99391 0.00030 0.00000 0.00890 0.00448 1.99839 A4 2.09404 0.00167 0.00000 0.02656 0.02461 2.11865 A5 2.06510 -0.00085 0.00000 -0.01475 -0.01439 2.05071 A6 2.06409 -0.00091 0.00000 -0.00712 -0.00607 2.05803 A7 1.81485 0.00025 0.00000 -0.02760 -0.02993 1.78492 A8 2.08664 0.00033 0.00000 0.06400 0.06156 2.14819 A9 2.05775 0.00023 0.00000 -0.00620 -0.00685 2.05090 A10 1.76285 0.00011 0.00000 -0.07644 -0.07241 1.69044 A11 1.62879 -0.00149 0.00000 0.00215 0.00190 1.63069 A12 1.99712 0.00001 0.00000 -0.00311 -0.00517 1.99195 A13 1.81378 -0.00018 0.00000 0.01877 0.01490 1.82868 A14 1.61226 -0.00059 0.00000 -0.05915 -0.05827 1.55400 A15 1.76473 0.00049 0.00000 0.03712 0.03889 1.80362 A16 2.08378 0.00010 0.00000 0.00781 0.00776 2.09154 A17 2.06984 0.00009 0.00000 -0.00149 -0.00131 2.06854 A18 1.99713 -0.00004 0.00000 -0.00597 -0.00557 1.99156 A19 2.12764 0.00186 0.00000 -0.02510 -0.02788 2.09976 A20 2.05169 -0.00107 0.00000 0.01029 0.01152 2.06321 A21 2.04901 -0.00101 0.00000 0.01159 0.01269 2.06170 A22 2.10229 -0.00148 0.00000 -0.09888 -0.09878 2.00351 A23 2.06402 0.00057 0.00000 0.05049 0.05094 2.11496 A24 1.99618 0.00022 0.00000 0.00556 0.00281 1.99899 A25 1.82142 -0.00054 0.00000 -0.00800 -0.01356 1.80786 A26 1.74849 0.00150 0.00000 0.07555 0.07793 1.82642 A27 1.60029 0.00034 0.00000 0.03952 0.04115 1.64144 A28 1.81542 -0.00038 0.00000 -0.01499 -0.01946 1.79596 A29 1.60247 0.00031 0.00000 0.07376 0.07489 1.67736 A30 1.75077 0.00140 0.00000 0.02252 0.02420 1.77497 D1 3.06019 0.00078 0.00000 -0.01734 -0.01945 3.04073 D2 0.28974 0.00125 0.00000 -0.02962 -0.03054 0.25920 D3 -0.62539 -0.00034 0.00000 -0.11704 -0.11623 -0.74163 D4 2.88735 0.00012 0.00000 -0.12932 -0.12733 2.76002 D5 -1.14357 0.00088 0.00000 -0.07299 -0.07103 -1.21459 D6 -3.09050 0.00041 0.00000 0.01066 0.01355 -3.07695 D7 0.62802 -0.00066 0.00000 -0.08899 -0.08848 0.53953 D8 1.62709 0.00043 0.00000 -0.06232 -0.06160 1.56549 D9 -0.31984 -0.00004 0.00000 0.02134 0.02298 -0.29686 D10 -2.88452 -0.00111 0.00000 -0.07831 -0.07905 -2.96357 D11 0.05258 -0.00047 0.00000 0.12871 0.12871 0.18130 D12 2.16596 -0.00059 0.00000 0.12202 0.12153 2.28749 D13 -2.10199 -0.00070 0.00000 0.10702 0.10598 -1.99601 D14 2.22535 0.00004 0.00000 0.15508 0.15627 2.38162 D15 -1.94445 -0.00008 0.00000 0.14839 0.14909 -1.79537 D16 0.07078 -0.00019 0.00000 0.13339 0.13354 0.20432 D17 -2.03892 -0.00029 0.00000 0.14032 0.14128 -1.89764 D18 0.07446 -0.00041 0.00000 0.13363 0.13409 0.20855 D19 2.08969 -0.00052 0.00000 0.11864 0.11855 2.20824 D20 1.07809 0.00003 0.00000 -0.04333 -0.04492 1.03317 D21 -1.70452 0.00098 0.00000 -0.03587 -0.03650 -1.74102 D22 -0.68249 0.00082 0.00000 0.01335 0.01323 -0.66926 D23 2.81808 0.00178 0.00000 0.02081 0.02165 2.83974 D24 3.01849 0.00055 0.00000 0.01457 0.01329 3.03178 D25 0.23588 0.00151 0.00000 0.02203 0.02171 0.25759 D26 0.64761 0.00070 0.00000 -0.04719 -0.04760 0.60001 D27 -3.03046 -0.00062 0.00000 -0.13219 -0.13074 3.12198 D28 -2.85244 -0.00026 0.00000 -0.05489 -0.05624 -2.90868 D29 -0.24733 -0.00158 0.00000 -0.13988 -0.13938 -0.38671 D30 1.11638 -0.00025 0.00000 -0.07043 -0.07085 1.04553 D31 -1.65406 0.00022 0.00000 -0.08271 -0.08194 -1.73600 D32 0.00571 -0.00062 0.00000 0.18518 0.18461 0.19032 D33 -2.12433 0.00090 0.00000 0.26860 0.26906 -1.85526 D34 2.14864 0.00044 0.00000 0.24427 0.24329 2.39193 D35 -2.18605 -0.00002 0.00000 0.23548 0.23634 -1.94971 D36 1.96710 0.00150 0.00000 0.31890 0.32079 2.28789 D37 -0.04312 0.00104 0.00000 0.29457 0.29502 0.25190 D38 2.08998 -0.00058 0.00000 0.20922 0.20799 2.29796 D39 -0.04006 0.00095 0.00000 0.29264 0.29244 0.25238 D40 -2.05028 0.00048 0.00000 0.26831 0.26667 -1.78361 D41 -1.10887 0.00110 0.00000 -0.09117 -0.08988 -1.19875 D42 1.67426 0.00014 0.00000 -0.09887 -0.09852 1.57575 Item Value Threshold Converged? Maximum Force 0.004852 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.377149 0.001800 NO RMS Displacement 0.114713 0.001200 NO Predicted change in Energy=-2.798510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.593398 -0.234958 -1.047168 2 6 0 -1.975635 -0.542558 0.164068 3 6 0 -0.876846 0.146001 0.598267 4 6 0 0.616115 -0.485279 -0.762437 5 6 0 -0.074473 -1.173912 -1.751709 6 6 0 -1.057243 -0.541433 -2.482796 7 1 0 -3.391002 -0.885196 -1.359375 8 1 0 -2.154137 -1.515244 0.577706 9 1 0 -0.086341 -2.246126 -1.709442 10 1 0 -0.874140 0.499481 -2.678281 11 1 0 -1.587306 -1.054943 -3.262540 12 1 0 -2.733695 0.797198 -1.305522 13 1 0 -0.345770 -0.104577 1.496421 14 1 0 -0.792744 1.178546 0.311586 15 1 0 0.885470 0.543049 -0.915915 16 1 0 1.302995 -1.031082 -0.141320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394038 0.000000 3 C 2.408139 1.367472 0.000000 4 C 3.231826 2.752973 2.116355 0.000000 5 C 2.779028 2.771864 2.812180 1.389167 0.000000 6 C 2.124789 2.801667 3.161971 2.400607 1.378534 7 H 1.075386 2.107497 3.349136 4.071026 3.352111 8 H 2.114781 1.071951 2.095622 3.245167 3.141287 9 H 3.281576 3.159370 3.416532 2.119161 1.073113 10 H 2.481084 3.221504 3.295561 2.619364 2.073221 11 H 2.567580 3.486399 4.105222 3.380842 2.141361 12 H 1.073208 2.128214 2.737948 3.627797 3.340032 13 H 3.396863 2.150221 1.073085 2.484471 3.430368 14 H 2.662059 2.093607 1.074900 2.430375 3.210476 15 H 3.567218 3.245124 2.357149 1.074042 2.137287 16 H 4.078756 3.328864 2.585385 1.074938 2.123951 6 7 8 9 10 6 C 0.000000 7 H 2.612792 0.000000 8 H 3.393842 2.383082 0.000000 9 H 2.108721 3.591025 3.168757 0.000000 10 H 1.074822 3.160924 4.037198 3.016228 0.000000 11 H 1.073619 2.627579 3.909049 2.466561 1.807262 12 H 2.447120 1.807043 3.038063 4.053820 2.330461 13 H 4.065859 4.247161 2.470671 3.864078 4.251141 14 H 3.291939 3.715116 3.029970 4.038804 3.067093 15 H 2.721278 4.530426 3.963167 3.058366 2.490795 16 H 3.360504 4.851654 3.564151 2.421899 3.676780 11 12 13 14 15 11 H 0.000000 12 H 2.928233 0.000000 13 H 5.009223 3.790286 0.000000 14 H 4.288843 2.554947 1.802783 0.000000 15 H 3.764950 3.648937 2.784733 2.174171 0.000000 16 H 4.253989 4.581794 2.501806 3.078913 1.803389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124010 -1.171393 0.093610 2 6 0 1.376318 0.100950 -0.417102 3 6 0 0.997326 1.227740 0.258684 4 6 0 -1.111670 1.162367 0.094918 5 6 0 -1.388329 -0.098942 -0.417275 6 6 0 -0.993003 -1.229209 0.265785 7 1 0 1.367807 -2.002738 -0.543480 8 1 0 1.557596 0.184511 -1.470305 9 1 0 -1.589302 -0.187039 -1.467713 10 1 0 -1.023023 -1.142254 1.336663 11 1 0 -1.215097 -2.210784 -0.108172 12 1 0 1.289891 -1.348242 1.139068 13 1 0 1.125720 2.217780 -0.134822 14 1 0 0.979986 1.180459 1.332404 15 1 0 -1.181085 1.336685 1.152445 16 1 0 -1.340409 2.022538 -0.507807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613399 3.7883034 2.4090323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4576870082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.599535996 A.U. after 14 cycles Convg = 0.6531D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001191085 -0.003259660 0.005763551 2 6 -0.007470451 0.000152980 -0.001674227 3 6 0.005044871 0.006313358 0.002729554 4 6 0.003058212 -0.006668623 -0.009672439 5 6 0.008468207 0.002354344 0.008103006 6 6 -0.001834662 0.004807745 -0.002144902 7 1 0.000515041 0.001367144 -0.004019704 8 1 0.000817737 -0.003774538 -0.000039812 9 1 -0.000105928 -0.002086104 0.001729515 10 1 -0.007556236 0.003058656 -0.000010602 11 1 -0.001020976 -0.001631958 0.001679411 12 1 0.003236194 0.000952285 -0.003569377 13 1 -0.004824355 -0.002175881 0.002299989 14 1 0.001891955 0.000264389 -0.000313370 15 1 -0.000863807 -0.000307839 -0.001912380 16 1 -0.000546887 0.000633702 0.001051786 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672439 RMS 0.003761213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008251094 RMS 0.002320855 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 12 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20945 0.00293 0.00854 0.01495 0.02011 Eigenvalues --- 0.02284 0.02535 0.02753 0.02877 0.03883 Eigenvalues --- 0.04291 0.04565 0.05255 0.05624 0.05726 Eigenvalues --- 0.05969 0.06297 0.06663 0.06968 0.07374 Eigenvalues --- 0.07737 0.08820 0.10397 0.12230 0.14742 Eigenvalues --- 0.16847 0.18984 0.29749 0.32343 0.36066 Eigenvalues --- 0.38050 0.38209 0.38233 0.38517 0.38743 Eigenvalues --- 0.38757 0.38924 0.38934 0.41092 0.41965 Eigenvalues --- 0.43455 0.494091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R4 1 0.57459 -0.55654 -0.23061 0.23009 -0.22556 R1 D24 D25 D1 D29 1 0.22237 -0.10636 -0.10348 0.10332 -0.10203 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06537 0.22237 0.00771 -0.20945 2 R2 0.00421 -0.00191 -0.00184 0.00293 3 R3 0.00351 -0.00312 -0.00327 0.00854 4 R4 -0.06331 -0.22556 -0.00099 0.01495 5 R5 0.00004 0.00101 0.00003 0.02011 6 R6 0.58106 0.57459 -0.00098 0.02284 7 R7 -0.00412 0.00173 0.00120 0.02535 8 R8 -0.00343 0.00363 0.00025 0.02753 9 R9 -0.06551 -0.23061 0.00125 0.02877 10 R10 -0.00342 0.00316 -0.00248 0.03883 11 R11 -0.00414 0.00185 -0.00153 0.04291 12 R12 0.06467 0.23009 -0.00186 0.04565 13 R13 0.00003 -0.00003 -0.00094 0.05255 14 R14 0.00350 -0.00329 -0.00098 0.05624 15 R15 0.00422 -0.00218 0.00216 0.05726 16 R16 -0.57693 -0.55654 -0.00445 0.05969 17 A1 -0.04948 -0.04002 0.00125 0.06297 18 A2 -0.02971 -0.03930 -0.00161 0.06663 19 A3 -0.02506 0.00058 -0.00778 0.06968 20 A4 -0.00868 -0.00768 0.00261 0.07374 21 A5 -0.00591 -0.00648 0.00441 0.07737 22 A6 0.01496 0.01559 0.00739 0.08820 23 A7 -0.10952 -0.09039 0.00353 0.10397 24 A8 0.04082 0.03614 0.00093 0.12230 25 A9 0.01731 0.02933 -0.00234 0.14742 26 A10 -0.04183 -0.00534 0.00108 0.16847 27 A11 -0.00766 -0.02921 0.00129 0.18984 28 A12 0.01595 -0.00863 -0.00010 0.29749 29 A13 -0.10856 -0.09085 0.00765 0.32343 30 A14 -0.00870 -0.02452 0.00080 0.36066 31 A15 -0.04536 -0.00984 -0.00040 0.38050 32 A16 0.02164 0.03633 0.00117 0.38209 33 A17 0.04852 0.03619 -0.00011 0.38233 34 A18 0.01863 -0.00447 0.00094 0.38517 35 A19 0.00915 0.00606 0.00075 0.38743 36 A20 0.00566 -0.00544 0.00014 0.38757 37 A21 -0.01431 -0.00146 0.00158 0.38924 38 A22 -0.02400 -0.03977 -0.00088 0.38934 39 A23 -0.05289 -0.03658 -0.00322 0.41092 40 A24 -0.02409 0.00267 -0.00598 0.41965 41 A25 0.10504 0.07998 -0.00867 0.43455 42 A26 0.04877 0.01603 0.00177 0.49409 43 A27 0.01322 0.03080 0.000001000.00000 44 A28 0.10765 0.09781 0.000001000.00000 45 A29 0.01313 0.02835 0.000001000.00000 46 A30 0.04568 -0.00300 0.000001000.00000 47 D1 0.16636 0.10332 0.000001000.00000 48 D2 0.16212 0.09568 0.000001000.00000 49 D3 -0.00726 -0.02065 0.000001000.00000 50 D4 -0.01150 -0.02830 0.000001000.00000 51 D5 0.04953 0.03886 0.000001000.00000 52 D6 0.16688 0.09773 0.000001000.00000 53 D7 -0.01637 -0.03756 0.000001000.00000 54 D8 0.04962 0.04214 0.000001000.00000 55 D9 0.16698 0.10101 0.000001000.00000 56 D10 -0.01627 -0.03428 0.000001000.00000 57 D11 -0.01010 -0.00888 0.000001000.00000 58 D12 -0.00497 0.00931 0.000001000.00000 59 D13 0.00797 -0.00239 0.000001000.00000 60 D14 -0.01504 0.00007 0.000001000.00000 61 D15 -0.00991 0.01825 0.000001000.00000 62 D16 0.00302 0.00656 0.000001000.00000 63 D17 -0.00518 -0.01401 0.000001000.00000 64 D18 -0.00005 0.00418 0.000001000.00000 65 D19 0.01289 -0.00752 0.000001000.00000 66 D20 -0.05461 -0.04825 0.000001000.00000 67 D21 -0.05309 -0.04537 0.000001000.00000 68 D22 0.01505 0.02454 0.000001000.00000 69 D23 0.01658 0.02742 0.000001000.00000 70 D24 -0.16350 -0.10636 0.000001000.00000 71 D25 -0.16198 -0.10348 0.000001000.00000 72 D26 0.00949 0.02360 0.000001000.00000 73 D27 -0.16657 -0.09833 0.000001000.00000 74 D28 0.01208 0.01991 0.000001000.00000 75 D29 -0.16398 -0.10203 0.000001000.00000 76 D30 0.06196 0.05075 0.000001000.00000 77 D31 0.05772 0.04311 0.000001000.00000 78 D32 0.00632 0.00518 0.000001000.00000 79 D33 0.00187 0.01492 0.000001000.00000 80 D34 0.01309 0.00471 0.000001000.00000 81 D35 -0.00879 0.00590 0.000001000.00000 82 D36 -0.01324 0.01564 0.000001000.00000 83 D37 -0.00202 0.00543 0.000001000.00000 84 D38 0.00306 -0.00817 0.000001000.00000 85 D39 -0.00139 0.00157 0.000001000.00000 86 D40 0.00982 -0.00864 0.000001000.00000 87 D41 -0.05420 -0.04706 0.000001000.00000 88 D42 -0.05162 -0.05076 0.000001000.00000 RFO step: Lambda0=2.837291994D-04 Lambda=-4.56829780D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04244031 RMS(Int)= 0.00170571 Iteration 2 RMS(Cart)= 0.00160289 RMS(Int)= 0.00063636 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00063636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63435 -0.00145 0.00000 -0.02407 -0.02419 2.61016 R2 2.03219 -0.00004 0.00000 -0.00196 -0.00196 2.03023 R3 2.02807 0.00135 0.00000 0.00226 0.00226 2.03033 R4 2.58415 0.00585 0.00000 0.02710 0.02698 2.61112 R5 2.02569 0.00327 0.00000 0.01056 0.01056 2.03625 R6 3.99933 0.00642 0.00000 0.03429 0.03436 4.03369 R7 2.02784 0.00005 0.00000 0.00024 0.00024 2.02808 R8 2.03127 0.00049 0.00000 -0.00003 -0.00003 2.03123 R9 2.62514 -0.00725 0.00000 -0.01380 -0.01364 2.61150 R10 2.02965 -0.00024 0.00000 -0.00125 -0.00125 2.02840 R11 2.03134 -0.00006 0.00000 -0.00118 -0.00118 2.03016 R12 2.60505 0.00825 0.00000 0.00466 0.00473 2.60978 R13 2.02789 0.00215 0.00000 0.00657 0.00657 2.03446 R14 2.03112 0.00168 0.00000 -0.00016 -0.00016 2.03096 R15 2.02885 0.00006 0.00000 0.00027 0.00027 2.02912 R16 4.01527 -0.00580 0.00000 0.02260 0.02254 4.03781 A1 2.03477 0.00064 0.00000 0.04863 0.04786 2.08264 A2 2.07066 0.00215 0.00000 0.00720 0.00603 2.07669 A3 1.99839 -0.00018 0.00000 0.00208 -0.00086 1.99753 A4 2.11865 0.00025 0.00000 -0.00525 -0.00557 2.11307 A5 2.05071 -0.00003 0.00000 0.01410 0.01406 2.06477 A6 2.05803 -0.00055 0.00000 -0.00001 -0.00004 2.05799 A7 1.78492 -0.00106 0.00000 0.00581 0.00568 1.79060 A8 2.14819 -0.00271 0.00000 -0.02954 -0.02998 2.11821 A9 2.05090 0.00122 0.00000 0.00389 0.00382 2.05472 A10 1.69044 0.00361 0.00000 0.04548 0.04610 1.73654 A11 1.63069 -0.00106 0.00000 -0.02611 -0.02608 1.60461 A12 1.99195 0.00088 0.00000 0.01422 0.01438 2.00633 A13 1.82868 -0.00053 0.00000 -0.01831 -0.01828 1.81041 A14 1.55400 -0.00040 0.00000 0.00467 0.00456 1.55856 A15 1.80362 0.00049 0.00000 -0.01516 -0.01506 1.78856 A16 2.09154 -0.00035 0.00000 0.00201 0.00190 2.09344 A17 2.06854 0.00013 0.00000 0.00720 0.00688 2.07541 A18 1.99156 0.00046 0.00000 0.00681 0.00675 1.99831 A19 2.09976 0.00169 0.00000 0.02288 0.02260 2.12236 A20 2.06321 -0.00122 0.00000 -0.00391 -0.00383 2.05938 A21 2.06170 -0.00061 0.00000 -0.01209 -0.01214 2.04956 A22 2.00351 0.00363 0.00000 0.07327 0.07212 2.07563 A23 2.11496 -0.00033 0.00000 -0.01502 -0.01625 2.09870 A24 1.99899 -0.00047 0.00000 0.00437 0.00089 1.99988 A25 1.80786 0.00191 0.00000 -0.00344 -0.00389 1.80397 A26 1.82642 -0.00173 0.00000 -0.04252 -0.04195 1.78447 A27 1.64144 -0.00456 0.00000 -0.05231 -0.05222 1.58922 A28 1.79596 0.00050 0.00000 0.00122 0.00109 1.79704 A29 1.67736 -0.00357 0.00000 -0.06956 -0.06877 1.60859 A30 1.77497 -0.00176 0.00000 -0.03688 -0.03707 1.73790 D1 3.04073 -0.00257 0.00000 -0.00008 -0.00068 3.04006 D2 0.25920 -0.00143 0.00000 -0.02767 -0.02823 0.23097 D3 -0.74163 0.00147 0.00000 0.09231 0.09280 -0.64883 D4 2.76002 0.00260 0.00000 0.06472 0.06525 2.82527 D5 -1.21459 0.00128 0.00000 0.00059 0.00079 -1.21380 D6 -3.07695 -0.00136 0.00000 -0.04884 -0.04837 -3.12532 D7 0.53953 -0.00017 0.00000 -0.02544 -0.02533 0.51421 D8 1.56549 0.00024 0.00000 0.03108 0.03104 1.59653 D9 -0.29686 -0.00240 0.00000 -0.01835 -0.01813 -0.31499 D10 -2.96357 -0.00121 0.00000 0.00505 0.00492 -2.95865 D11 0.18130 0.00019 0.00000 -0.02766 -0.02766 0.15363 D12 2.28749 -0.00037 0.00000 -0.02668 -0.02683 2.26066 D13 -1.99601 0.00005 0.00000 -0.01984 -0.02011 -2.01612 D14 2.38162 -0.00174 0.00000 -0.04122 -0.04080 2.34083 D15 -1.79537 -0.00230 0.00000 -0.04024 -0.03997 -1.83533 D16 0.20432 -0.00188 0.00000 -0.03340 -0.03325 0.17107 D17 -1.89764 -0.00058 0.00000 -0.02544 -0.02537 -1.92302 D18 0.20855 -0.00113 0.00000 -0.02446 -0.02454 0.18401 D19 2.20824 -0.00072 0.00000 -0.01762 -0.01782 2.19041 D20 1.03317 -0.00205 0.00000 0.01779 0.01761 1.05078 D21 -1.74102 -0.00147 0.00000 -0.00030 -0.00050 -1.74152 D22 -0.66926 -0.00113 0.00000 0.02272 0.02270 -0.64656 D23 2.83974 -0.00054 0.00000 0.00463 0.00460 2.84434 D24 3.03178 -0.00174 0.00000 -0.01056 -0.01067 3.02111 D25 0.25759 -0.00116 0.00000 -0.02865 -0.02877 0.22882 D26 0.60001 -0.00340 0.00000 -0.04416 -0.04494 0.55507 D27 3.12198 0.00123 0.00000 0.06376 0.06411 -3.09709 D28 -2.90868 -0.00411 0.00000 -0.02441 -0.02527 -2.93395 D29 -0.38671 0.00053 0.00000 0.08351 0.08378 -0.30292 D30 1.04553 -0.00203 0.00000 0.03023 0.03025 1.07578 D31 -1.73600 -0.00089 0.00000 0.00264 0.00270 -1.73330 D32 0.19032 -0.00028 0.00000 -0.05640 -0.05669 0.13364 D33 -1.85526 -0.00310 0.00000 -0.11211 -0.11171 -1.96697 D34 2.39193 -0.00119 0.00000 -0.08859 -0.08945 2.30248 D35 -1.94971 -0.00110 0.00000 -0.09040 -0.08989 -2.03960 D36 2.28789 -0.00392 0.00000 -0.14611 -0.14491 2.14298 D37 0.25190 -0.00202 0.00000 -0.12258 -0.12265 0.12925 D38 2.29796 0.00095 0.00000 -0.06650 -0.06701 2.23096 D39 0.25238 -0.00188 0.00000 -0.12222 -0.12203 0.13035 D40 -1.78361 0.00003 0.00000 -0.09869 -0.09977 -1.88338 D41 -1.19875 -0.00079 0.00000 0.01036 0.01067 -1.18808 D42 1.57575 -0.00149 0.00000 0.03011 0.03034 1.60608 Item Value Threshold Converged? Maximum Force 0.008251 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.196735 0.001800 NO RMS Displacement 0.042507 0.001200 NO Predicted change in Energy=-2.523472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591155 -0.218092 -1.037561 2 6 0 -1.983229 -0.556080 0.155760 3 6 0 -0.872271 0.129019 0.609235 4 6 0 0.639670 -0.468514 -0.773964 5 6 0 -0.059331 -1.158683 -1.745993 6 6 0 -1.056935 -0.555073 -2.486066 7 1 0 -3.393963 -0.827120 -1.410135 8 1 0 -2.178432 -1.531335 0.570322 9 1 0 -0.054995 -2.234433 -1.703716 10 1 0 -0.978247 0.493835 -2.706648 11 1 0 -1.613988 -1.122719 -3.207479 12 1 0 -2.653215 0.817979 -1.315132 13 1 0 -0.387356 -0.139092 1.528343 14 1 0 -0.772455 1.161726 0.328302 15 1 0 0.890408 0.564083 -0.925693 16 1 0 1.327346 -1.006534 -0.148033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381240 0.000000 3 C 2.405615 1.381748 0.000000 4 C 3.251219 2.784180 2.134538 0.000000 5 C 2.792261 2.771495 2.804665 1.381947 0.000000 6 C 2.136716 2.799512 3.175370 2.411899 1.381039 7 H 1.074350 2.125009 3.369123 4.099209 3.367864 8 H 2.116656 1.077539 2.112900 3.298241 3.161451 9 H 3.307793 3.161109 3.406404 2.113166 1.076589 10 H 2.427789 3.210247 3.337574 2.697969 2.120868 11 H 2.545928 3.430568 4.084642 3.380674 2.134056 12 H 1.074403 2.121424 2.711017 3.576453 3.289540 13 H 3.383317 2.145850 1.073213 2.542424 3.445061 14 H 2.660291 2.108697 1.074882 2.422142 3.193046 15 H 3.570097 3.268348 2.377462 1.073381 2.131389 16 H 4.094819 3.354863 2.588677 1.074315 2.121201 6 7 8 9 10 6 C 0.000000 7 H 2.587149 0.000000 8 H 3.398875 2.428095 0.000000 9 H 2.106229 3.635303 3.189762 0.000000 10 H 1.074735 3.043279 4.034884 3.049870 0.000000 11 H 1.073763 2.546789 3.841529 2.434681 1.807829 12 H 2.409247 1.806678 3.049530 4.027277 2.201568 13 H 4.091071 4.260015 2.462539 3.866151 4.322603 14 H 3.308927 3.721556 3.047610 4.022157 3.114378 15 H 2.734852 4.530559 4.005823 3.054636 2.582364 16 H 3.369719 4.890383 3.616895 2.416351 3.756777 11 12 13 14 15 11 H 0.000000 12 H 2.902978 0.000000 13 H 4.990006 3.759714 0.000000 14 H 4.292857 2.521169 1.811223 0.000000 15 H 3.784686 3.573988 2.854721 2.166747 0.000000 16 H 4.245604 4.531647 2.550078 3.055718 1.806241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180608 -1.117471 0.111029 2 6 0 1.373722 0.141477 -0.423368 3 6 0 0.948104 1.273097 0.245594 4 6 0 -1.176811 1.121501 0.111410 5 6 0 -1.383238 -0.141658 -0.409738 6 6 0 -0.945956 -1.275532 0.246295 7 1 0 1.436614 -1.982018 -0.473135 8 1 0 1.569086 0.223565 -1.479864 9 1 0 -1.588748 -0.226308 -1.463135 10 1 0 -0.918358 -1.276397 1.320676 11 1 0 -1.081701 -2.243653 -0.197870 12 1 0 1.278086 -1.253129 1.172366 13 1 0 1.082460 2.252557 -0.172009 14 1 0 0.919295 1.238037 1.319518 15 1 0 -1.241914 1.281232 1.170841 16 1 0 -1.433394 1.977625 -0.484719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5453021 3.7703789 2.3944904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0927600432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601798069 A.U. after 12 cycles Convg = 0.7767D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421261 -0.000179365 -0.001176180 2 6 -0.000643234 0.002643058 0.006592640 3 6 -0.001496938 -0.001726365 -0.001939794 4 6 0.000293960 -0.000626078 0.000836066 5 6 0.001598381 0.001626888 -0.003885244 6 6 -0.001480398 -0.001152157 0.000049950 7 1 -0.000086051 0.000242466 0.000053530 8 1 0.001351979 0.000312754 -0.001824236 9 1 -0.000787019 0.000503235 0.001574600 10 1 0.000290943 -0.000271769 0.000179962 11 1 0.000975377 -0.000596271 -0.000363630 12 1 0.001071176 -0.000299613 -0.000456929 13 1 -0.001545037 -0.001050996 0.000536609 14 1 0.000413885 0.000140639 0.001544035 15 1 -0.000081924 -0.000131780 -0.001702983 16 1 0.000546162 0.000565355 -0.000018396 ------------------------------------------------------------------- Cartesian Forces: Max 0.006592640 RMS 0.001500575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002878522 RMS 0.000749803 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 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20909 0.00005 0.01435 0.01576 0.02033 Eigenvalues --- 0.02289 0.02512 0.02776 0.02889 0.03955 Eigenvalues --- 0.04264 0.04565 0.05253 0.05641 0.05723 Eigenvalues --- 0.05993 0.06323 0.06688 0.06948 0.07365 Eigenvalues --- 0.07764 0.08783 0.10454 0.12349 0.14787 Eigenvalues --- 0.16835 0.18980 0.29801 0.32352 0.36070 Eigenvalues --- 0.38051 0.38209 0.38234 0.38519 0.38744 Eigenvalues --- 0.38757 0.38926 0.38935 0.41144 0.42044 Eigenvalues --- 0.43607 0.494471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R4 1 0.57625 -0.55548 -0.23189 0.23059 -0.22439 R1 D1 D24 D25 D9 1 0.22149 0.10705 -0.10683 -0.10560 0.10089 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06481 0.22149 0.00136 -0.20909 2 R2 0.00417 -0.00197 -0.00227 0.00005 3 R3 0.00346 -0.00307 0.00001 0.01435 4 R4 -0.06356 -0.22439 -0.00082 0.01576 5 R5 0.00000 0.00141 -0.00029 0.02033 6 R6 0.57867 0.57625 -0.00088 0.02289 7 R7 -0.00418 0.00170 -0.00002 0.02512 8 R8 -0.00347 0.00364 0.00062 0.02776 9 R9 -0.06580 -0.23189 -0.00021 0.02889 10 R10 -0.00347 0.00310 -0.00165 0.03955 11 R11 -0.00418 0.00180 -0.00014 0.04264 12 R12 0.06469 0.23059 0.00045 0.04565 13 R13 0.00000 0.00012 -0.00103 0.05253 14 R14 0.00346 -0.00335 -0.00005 0.05641 15 R15 0.00417 -0.00219 0.00085 0.05723 16 R16 -0.57933 -0.55548 0.00042 0.05993 17 A1 -0.04499 -0.03472 -0.00057 0.06323 18 A2 -0.02309 -0.03484 0.00026 0.06688 19 A3 -0.01908 0.00540 0.00014 0.06948 20 A4 -0.00821 -0.00696 0.00065 0.07365 21 A5 -0.00658 -0.00643 -0.00008 0.07764 22 A6 0.01470 0.01540 -0.00014 0.08783 23 A7 -0.10798 -0.09062 -0.00087 0.10454 24 A8 0.04477 0.03854 -0.00025 0.12349 25 A9 0.01732 0.02923 -0.00101 0.14787 26 A10 -0.04431 -0.00615 0.00173 0.16835 27 A11 -0.00994 -0.03084 0.00084 0.18980 28 A12 0.01712 -0.00662 -0.00101 0.29801 29 A13 -0.10750 -0.09328 0.00244 0.32352 30 A14 -0.00891 -0.02337 -0.00045 0.36070 31 A15 -0.04594 -0.01040 0.00010 0.38051 32 A16 0.02017 0.03527 -0.00005 0.38209 33 A17 0.04587 0.03531 -0.00012 0.38234 34 A18 0.01736 -0.00552 -0.00023 0.38519 35 A19 0.00799 0.00586 -0.00018 0.38744 36 A20 0.00601 -0.00474 0.00006 0.38757 37 A21 -0.01401 -0.00139 -0.00025 0.38926 38 A22 -0.01768 -0.03180 -0.00001 0.38935 39 A23 -0.04601 -0.03276 0.00121 0.41144 40 A24 -0.01739 0.00708 -0.00086 0.42044 41 A25 0.10674 0.07992 0.00394 0.43607 42 A26 0.04536 0.01269 -0.00203 0.49447 43 A27 0.01079 0.02875 0.000001000.00000 44 A28 0.10924 0.09792 0.000001000.00000 45 A29 0.00690 0.02130 0.000001000.00000 46 A30 0.04634 -0.00354 0.000001000.00000 47 D1 0.16661 0.10705 0.000001000.00000 48 D2 0.16416 0.09729 0.000001000.00000 49 D3 -0.01242 -0.01881 0.000001000.00000 50 D4 -0.01487 -0.02857 0.000001000.00000 51 D5 0.05379 0.03912 0.000001000.00000 52 D6 0.16753 0.09517 0.000001000.00000 53 D7 -0.01378 -0.03940 0.000001000.00000 54 D8 0.05234 0.04484 0.000001000.00000 55 D9 0.16607 0.10089 0.000001000.00000 56 D10 -0.01523 -0.03367 0.000001000.00000 57 D11 -0.00609 -0.00718 0.000001000.00000 58 D12 -0.00170 0.01073 0.000001000.00000 59 D13 0.00991 -0.00145 0.000001000.00000 60 D14 -0.01403 -0.00062 0.000001000.00000 61 D15 -0.00964 0.01730 0.000001000.00000 62 D16 0.00197 0.00512 0.000001000.00000 63 D17 -0.00379 -0.01433 0.000001000.00000 64 D18 0.00060 0.00358 0.000001000.00000 65 D19 0.01221 -0.00860 0.000001000.00000 66 D20 -0.05672 -0.04592 0.000001000.00000 67 D21 -0.05391 -0.04469 0.000001000.00000 68 D22 0.01327 0.02787 0.000001000.00000 69 D23 0.01607 0.02910 0.000001000.00000 70 D24 -0.16665 -0.10683 0.000001000.00000 71 D25 -0.16385 -0.10560 0.000001000.00000 72 D26 0.01555 0.02566 0.000001000.00000 73 D27 -0.16571 -0.09739 0.000001000.00000 74 D28 0.01655 0.02379 0.000001000.00000 75 D29 -0.16471 -0.09926 0.000001000.00000 76 D30 0.05664 0.05175 0.000001000.00000 77 D31 0.05419 0.04199 0.000001000.00000 78 D32 0.00688 0.00336 0.000001000.00000 79 D33 0.00379 0.01284 0.000001000.00000 80 D34 0.01449 0.00168 0.000001000.00000 81 D35 -0.00845 0.00234 0.000001000.00000 82 D36 -0.01153 0.01182 0.000001000.00000 83 D37 -0.00083 0.00066 0.000001000.00000 84 D38 0.00295 -0.01194 0.000001000.00000 85 D39 -0.00014 -0.00246 0.000001000.00000 86 D40 0.01056 -0.01362 0.000001000.00000 87 D41 -0.05247 -0.04803 0.000001000.00000 88 D42 -0.05147 -0.04990 0.000001000.00000 RFO step: Lambda0=8.863557202D-06 Lambda=-2.40674729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11269646 RMS(Int)= 0.01099118 Iteration 2 RMS(Cart)= 0.01072968 RMS(Int)= 0.00161135 Iteration 3 RMS(Cart)= 0.00009423 RMS(Int)= 0.00160874 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00160874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61016 0.00194 0.00000 0.01854 0.01853 2.62869 R2 2.03023 -0.00009 0.00000 -0.00206 -0.00206 2.02817 R3 2.03033 -0.00023 0.00000 -0.00116 -0.00116 2.02917 R4 2.61112 -0.00288 0.00000 -0.00915 -0.00891 2.60222 R5 2.03625 -0.00123 0.00000 -0.00602 -0.00602 2.03024 R6 4.03369 0.00225 0.00000 -0.02525 -0.02503 4.00866 R7 2.02808 0.00002 0.00000 0.00255 0.00255 2.03063 R8 2.03123 -0.00023 0.00000 -0.00160 -0.00160 2.02963 R9 2.61150 0.00037 0.00000 0.01316 0.01303 2.62453 R10 2.02840 0.00009 0.00000 0.00310 0.00310 2.03150 R11 2.03016 0.00006 0.00000 0.00042 0.00042 2.03058 R12 2.60978 -0.00107 0.00000 -0.00298 -0.00309 2.60670 R13 2.03446 -0.00044 0.00000 0.00137 0.00137 2.03583 R14 2.03096 -0.00028 0.00000 -0.00282 -0.00282 2.02814 R15 2.02912 0.00005 0.00000 0.00230 0.00230 2.03142 R16 4.03781 0.00088 0.00000 -0.02225 -0.02246 4.01534 A1 2.08264 -0.00031 0.00000 0.01942 0.02081 2.10344 A2 2.07669 0.00029 0.00000 -0.02619 -0.02593 2.05076 A3 1.99753 0.00018 0.00000 0.00732 0.00683 2.00436 A4 2.11307 0.00043 0.00000 -0.03203 -0.03486 2.07822 A5 2.06477 -0.00083 0.00000 -0.00713 -0.00650 2.05826 A6 2.05799 0.00006 0.00000 0.02712 0.02794 2.08593 A7 1.79060 0.00023 0.00000 0.02482 0.02136 1.81197 A8 2.11821 -0.00107 0.00000 -0.02801 -0.02846 2.08976 A9 2.05472 0.00046 0.00000 -0.00274 -0.00395 2.05077 A10 1.73654 0.00120 0.00000 0.02191 0.02479 1.76132 A11 1.60461 -0.00021 0.00000 0.04114 0.04105 1.64566 A12 2.00633 0.00005 0.00000 -0.01031 -0.01212 1.99420 A13 1.81041 -0.00011 0.00000 0.00607 0.00180 1.81221 A14 1.55856 0.00104 0.00000 0.08370 0.08445 1.64301 A15 1.78856 -0.00014 0.00000 -0.03357 -0.03095 1.75761 A16 2.09344 -0.00058 0.00000 -0.01991 -0.02110 2.07234 A17 2.07541 0.00008 0.00000 -0.00984 -0.00960 2.06581 A18 1.99831 0.00011 0.00000 0.00302 0.00291 2.00121 A19 2.12236 0.00119 0.00000 0.01760 0.01454 2.13690 A20 2.05938 -0.00131 0.00000 -0.02865 -0.02724 2.03213 A21 2.04956 -0.00009 0.00000 0.00403 0.00498 2.05454 A22 2.07563 -0.00033 0.00000 0.00452 0.00449 2.08013 A23 2.09870 -0.00023 0.00000 -0.04808 -0.04779 2.05092 A24 1.99988 0.00026 0.00000 0.00625 0.00381 2.00369 A25 1.80397 0.00077 0.00000 0.02602 0.01993 1.82390 A26 1.78447 -0.00031 0.00000 -0.03550 -0.03302 1.75145 A27 1.58922 -0.00079 0.00000 0.00512 0.00728 1.59650 A28 1.79704 -0.00039 0.00000 0.00481 -0.00132 1.79572 A29 1.60859 0.00001 0.00000 0.02406 0.02585 1.63445 A30 1.73790 0.00104 0.00000 0.05191 0.05491 1.79282 D1 3.04006 -0.00031 0.00000 0.07651 0.07522 3.11528 D2 0.23097 0.00081 0.00000 0.11218 0.11160 0.34257 D3 -0.64883 0.00006 0.00000 0.07979 0.08045 -0.56838 D4 2.82527 0.00118 0.00000 0.11545 0.11683 2.94210 D5 -1.21380 0.00147 0.00000 0.08221 0.08482 -1.12898 D6 -3.12532 0.00028 0.00000 0.04937 0.05183 -3.07349 D7 0.51421 0.00150 0.00000 0.14363 0.14417 0.65838 D8 1.59653 0.00019 0.00000 0.04042 0.04128 1.63781 D9 -0.31499 -0.00100 0.00000 0.00758 0.00829 -0.30670 D10 -2.95865 0.00022 0.00000 0.10185 0.10063 -2.85802 D11 0.15363 -0.00008 0.00000 -0.14584 -0.14602 0.00762 D12 2.26066 -0.00041 0.00000 -0.14253 -0.14212 2.11854 D13 -2.01612 -0.00006 0.00000 -0.12248 -0.12277 -2.13890 D14 2.34083 -0.00069 0.00000 -0.15868 -0.15882 2.18201 D15 -1.83533 -0.00102 0.00000 -0.15536 -0.15492 -1.99025 D16 0.17107 -0.00067 0.00000 -0.13532 -0.13557 0.03550 D17 -1.92302 -0.00054 0.00000 -0.15831 -0.15834 -2.08136 D18 0.18401 -0.00087 0.00000 -0.15500 -0.15445 0.02956 D19 2.19041 -0.00052 0.00000 -0.13495 -0.13510 2.05531 D20 1.05078 0.00016 0.00000 0.07225 0.06964 1.12041 D21 -1.74152 0.00089 0.00000 0.09460 0.09315 -1.64837 D22 -0.64656 -0.00083 0.00000 -0.02533 -0.02538 -0.67194 D23 2.84434 -0.00010 0.00000 -0.00298 -0.00187 2.84247 D24 3.02111 -0.00005 0.00000 0.02976 0.02797 3.04908 D25 0.22882 0.00068 0.00000 0.05212 0.05149 0.28030 D26 0.55507 0.00059 0.00000 0.13892 0.13849 0.69356 D27 -3.09709 0.00000 0.00000 0.05970 0.06199 -3.03510 D28 -2.93395 -0.00038 0.00000 0.11042 0.10860 -2.82535 D29 -0.30292 -0.00096 0.00000 0.03121 0.03210 -0.27083 D30 1.07578 -0.00032 0.00000 0.09287 0.09196 1.16774 D31 -1.73330 0.00080 0.00000 0.12854 0.12834 -1.60497 D32 0.13364 -0.00049 0.00000 -0.20003 -0.20003 -0.06640 D33 -1.96697 -0.00008 0.00000 -0.21255 -0.21215 -2.17912 D34 2.30248 -0.00048 0.00000 -0.23018 -0.23074 2.07174 D35 -2.03960 -0.00034 0.00000 -0.21722 -0.21687 -2.25647 D36 2.14298 0.00007 0.00000 -0.22973 -0.22899 1.91399 D37 0.12925 -0.00033 0.00000 -0.24736 -0.24758 -0.11833 D38 2.23096 -0.00029 0.00000 -0.22166 -0.22162 2.00933 D39 0.13035 0.00012 0.00000 -0.23418 -0.23374 -0.10339 D40 -1.88338 -0.00028 0.00000 -0.25181 -0.25233 -2.13571 D41 -1.18808 0.00092 0.00000 0.10592 0.10692 -1.08116 D42 1.60608 -0.00005 0.00000 0.07743 0.07703 1.68311 Item Value Threshold Converged? Maximum Force 0.002879 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.376205 0.001800 NO RMS Displacement 0.117596 0.001200 NO Predicted change in Energy=-2.228833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549413 -0.138876 -1.036236 2 6 0 -1.997565 -0.572864 0.164649 3 6 0 -0.873077 0.056284 0.650366 4 6 0 0.615553 -0.377946 -0.797149 5 6 0 -0.055246 -1.139782 -1.745048 6 6 0 -1.092350 -0.634473 -2.501245 7 1 0 -3.411287 -0.628041 -1.448277 8 1 0 -2.232311 -1.567531 0.495961 9 1 0 0.008422 -2.209371 -1.633104 10 1 0 -1.026844 0.369544 -2.874755 11 1 0 -1.621356 -1.319271 -3.139044 12 1 0 -2.469088 0.906115 -1.269830 13 1 0 -0.401311 -0.310036 1.543636 14 1 0 -0.804453 1.120109 0.519538 15 1 0 0.817345 0.655598 -1.013344 16 1 0 1.354835 -0.860493 -0.184577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391045 0.000000 3 C 2.385962 1.377034 0.000000 4 C 3.182974 2.791314 2.121290 0.000000 5 C 2.779405 2.782254 2.799540 1.388840 0.000000 6 C 2.124829 2.816061 3.233864 2.426249 1.379405 7 H 1.073260 2.145503 3.363794 4.086803 3.407780 8 H 2.118782 1.074354 2.123236 3.346278 3.153522 9 H 3.344506 3.151834 3.335336 2.102748 1.077314 10 H 2.440667 3.326921 3.542351 2.751846 2.120921 11 H 2.583877 3.407791 4.100207 3.372585 2.104315 12 H 1.073789 2.113632 2.637540 3.374499 3.199712 13 H 3.361454 2.125726 1.074563 2.553017 3.409352 14 H 2.655252 2.101338 1.074035 2.448315 3.285843 15 H 3.459302 3.289453 2.446351 1.075023 2.126075 16 H 4.060690 3.382791 2.549745 1.074539 2.121650 6 7 8 9 10 6 C 0.000000 7 H 2.546812 0.000000 8 H 3.339664 2.460221 0.000000 9 H 2.108476 3.772158 3.156860 0.000000 10 H 1.073243 2.952217 4.070275 3.043727 0.000000 11 H 1.074981 2.557410 3.694341 2.390880 1.809804 12 H 2.405244 1.809203 3.048443 3.997033 2.223456 13 H 4.116292 4.255893 2.455906 3.723847 4.513901 14 H 3.505221 3.704580 3.043476 4.047230 3.483394 15 H 2.743186 4.440521 4.064567 3.040807 2.635852 16 H 3.377388 4.936283 3.718958 2.393853 3.797690 11 12 13 14 15 11 H 0.000000 12 H 3.027367 0.000000 13 H 4.943132 3.697339 0.000000 14 H 4.472486 2.453292 1.804610 0.000000 15 H 3.790247 3.305932 2.992610 2.279413 0.000000 16 H 4.218657 4.349835 2.524633 3.013484 1.809498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913982 -1.296022 0.199619 2 6 0 1.384751 -0.150606 -0.433946 3 6 0 1.199737 1.072592 0.170850 4 6 0 -0.907659 1.314127 0.191232 5 6 0 -1.380879 0.151521 -0.403147 6 6 0 -1.200890 -1.094151 0.161354 7 1 0 1.024194 -2.258602 -0.262095 8 1 0 1.557683 -0.196511 -1.493297 9 1 0 -1.574192 0.198625 -1.461928 10 1 0 -1.299406 -1.206235 1.224172 11 1 0 -1.509907 -1.948813 -0.412793 12 1 0 0.921212 -1.307238 1.273325 13 1 0 1.502473 1.969660 -0.337386 14 1 0 1.296030 1.117019 1.239637 15 1 0 -0.964634 1.408017 1.260630 16 1 0 -1.007703 2.239313 -0.346036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5549232 3.7664560 2.3926834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0293369947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601365821 A.U. after 15 cycles Convg = 0.4491D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041437 -0.003061859 0.006363426 2 6 -0.008911769 0.003765631 -0.014163413 3 6 0.004384406 -0.000198006 0.006242528 4 6 0.000249916 -0.003208408 -0.004810529 5 6 0.006579185 0.001311680 0.006707465 6 6 0.002658326 -0.004608220 -0.002574469 7 1 -0.000193637 -0.000771712 0.000257805 8 1 0.001190245 -0.000733731 0.000815352 9 1 -0.002823651 0.000331208 0.000713215 10 1 -0.002567901 0.002082815 0.002418440 11 1 -0.001924347 0.002215020 -0.000769699 12 1 -0.001041368 0.000571085 -0.000812852 13 1 0.000256364 -0.000129705 -0.000171962 14 1 0.003751244 0.000172848 -0.002450811 15 1 -0.002488910 0.001076737 0.002411878 16 1 0.000840459 0.001184616 -0.000176373 ------------------------------------------------------------------- Cartesian Forces: Max 0.014163413 RMS 0.003640697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007973293 RMS 0.001870029 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 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20876 0.00209 0.01396 0.01664 0.01779 Eigenvalues --- 0.02029 0.02341 0.02644 0.02879 0.03671 Eigenvalues --- 0.04247 0.04835 0.05230 0.05645 0.05845 Eigenvalues --- 0.06080 0.06216 0.06699 0.07145 0.07566 Eigenvalues --- 0.08116 0.09017 0.10441 0.12205 0.14622 Eigenvalues --- 0.16982 0.18649 0.29845 0.30353 0.36078 Eigenvalues --- 0.38051 0.38211 0.38236 0.38518 0.38746 Eigenvalues --- 0.38759 0.38931 0.38937 0.40289 0.41433 Eigenvalues --- 0.43792 0.490691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.56834 -0.56482 -0.23074 0.23014 0.22389 R4 D1 D24 D25 D2 1 -0.22346 0.10711 -0.10426 -0.10120 0.09972 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06375 0.22389 -0.00263 -0.20876 2 R2 0.00418 -0.00206 0.00022 0.00209 3 R3 0.00347 -0.00289 0.00116 0.01396 4 R4 -0.06316 -0.22346 -0.00071 0.01664 5 R5 0.00000 0.00341 -0.00264 0.01779 6 R6 0.57963 0.56834 0.00007 0.02029 7 R7 -0.00417 0.00160 0.00133 0.02341 8 R8 -0.00346 0.00361 0.00127 0.02644 9 R9 -0.06580 -0.23074 0.00125 0.02879 10 R10 -0.00346 0.00300 -0.00294 0.03671 11 R11 -0.00417 0.00184 -0.00005 0.04247 12 R12 0.06523 0.23014 -0.00026 0.04835 13 R13 0.00000 0.00158 0.00146 0.05230 14 R14 0.00347 -0.00360 -0.00016 0.05645 15 R15 0.00418 -0.00207 -0.00098 0.05845 16 R16 -0.57913 -0.56482 -0.00173 0.06080 17 A1 -0.04678 -0.03454 0.00019 0.06216 18 A2 -0.02132 -0.03617 -0.00065 0.06699 19 A3 -0.01879 0.00528 -0.00064 0.07145 20 A4 0.00331 -0.00017 0.00259 0.07566 21 A5 -0.01203 -0.01051 -0.00222 0.08116 22 A6 0.00894 0.01232 0.00582 0.09017 23 A7 -0.10634 -0.08824 0.00483 0.10441 24 A8 0.04626 0.04091 0.00105 0.12205 25 A9 0.02662 0.03386 0.00168 0.14622 26 A10 -0.04576 -0.01355 -0.00675 0.16982 27 A11 -0.01217 -0.02447 0.00020 0.18649 28 A12 0.02188 -0.00290 -0.00307 0.29845 29 A13 -0.11010 -0.09525 0.00590 0.30353 30 A14 -0.00750 -0.02156 0.00089 0.36078 31 A15 -0.04835 -0.01170 -0.00021 0.38051 32 A16 0.02413 0.03771 -0.00009 0.38211 33 A17 0.04858 0.03851 0.00019 0.38236 34 A18 0.02119 -0.00392 0.00036 0.38518 35 A19 -0.00296 -0.01114 0.00074 0.38746 36 A20 0.01108 0.00293 -0.00027 0.38759 37 A21 -0.00821 0.00666 0.00100 0.38931 38 A22 -0.02449 -0.03593 0.00033 0.38937 39 A23 -0.04862 -0.03551 -0.00351 0.40289 40 A24 -0.02198 0.00343 0.00342 0.41433 41 A25 0.10737 0.08186 -0.00904 0.43792 42 A26 0.04389 0.00930 0.00029 0.49069 43 A27 0.01217 0.03437 0.000001000.00000 44 A28 0.10821 0.09574 0.000001000.00000 45 A29 0.00840 0.02641 0.000001000.00000 46 A30 0.04957 -0.00354 0.000001000.00000 47 D1 0.16726 0.10711 0.000001000.00000 48 D2 0.16476 0.09972 0.000001000.00000 49 D3 -0.01176 -0.02197 0.000001000.00000 50 D4 -0.01426 -0.02936 0.000001000.00000 51 D5 0.05582 0.03561 0.000001000.00000 52 D6 0.16596 0.09522 0.000001000.00000 53 D7 -0.01129 -0.03281 0.000001000.00000 54 D8 0.05387 0.03818 0.000001000.00000 55 D9 0.16401 0.09780 0.000001000.00000 56 D10 -0.01324 -0.03023 0.000001000.00000 57 D11 0.00267 0.00432 0.000001000.00000 58 D12 0.00012 0.01491 0.000001000.00000 59 D13 0.01179 0.00354 0.000001000.00000 60 D14 -0.00885 0.00810 0.000001000.00000 61 D15 -0.01140 0.01868 0.000001000.00000 62 D16 0.00027 0.00731 0.000001000.00000 63 D17 0.00266 -0.00341 0.000001000.00000 64 D18 0.00011 0.00718 0.000001000.00000 65 D19 0.01178 -0.00419 0.000001000.00000 66 D20 -0.05397 -0.04412 0.000001000.00000 67 D21 -0.05214 -0.04106 0.000001000.00000 68 D22 0.01395 0.02641 0.000001000.00000 69 D23 0.01579 0.02947 0.000001000.00000 70 D24 -0.16435 -0.10426 0.000001000.00000 71 D25 -0.16251 -0.10120 0.000001000.00000 72 D26 0.01303 0.02605 0.000001000.00000 73 D27 -0.16415 -0.09422 0.000001000.00000 74 D28 0.01506 0.02213 0.000001000.00000 75 D29 -0.16212 -0.09814 0.000001000.00000 76 D30 0.05646 0.05270 0.000001000.00000 77 D31 0.05396 0.04531 0.000001000.00000 78 D32 0.00015 0.00490 0.000001000.00000 79 D33 0.00028 0.01415 0.000001000.00000 80 D34 0.01170 0.00373 0.000001000.00000 81 D35 -0.01142 0.00564 0.000001000.00000 82 D36 -0.01129 0.01490 0.000001000.00000 83 D37 0.00013 0.00448 0.000001000.00000 84 D38 0.00010 -0.00822 0.000001000.00000 85 D39 0.00024 0.00104 0.000001000.00000 86 D40 0.01165 -0.00939 0.000001000.00000 87 D41 -0.05531 -0.05216 0.000001000.00000 88 D42 -0.05328 -0.05608 0.000001000.00000 RFO step: Lambda0=3.325338962D-05 Lambda=-2.39702011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02547662 RMS(Int)= 0.00054656 Iteration 2 RMS(Cart)= 0.00050271 RMS(Int)= 0.00022790 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00022790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 -0.00751 0.00000 -0.02488 -0.02478 2.60392 R2 2.02817 0.00041 0.00000 0.00072 0.00072 2.02889 R3 2.02917 0.00065 0.00000 0.00115 0.00115 2.03032 R4 2.60222 0.00797 0.00000 0.01542 0.01548 2.61769 R5 2.03024 0.00067 0.00000 0.00754 0.00754 2.03777 R6 4.00866 -0.00202 0.00000 0.00608 0.00611 4.01477 R7 2.03063 0.00001 0.00000 -0.00186 -0.00186 2.02876 R8 2.02963 0.00071 0.00000 0.00152 0.00152 2.03115 R9 2.62453 -0.00384 0.00000 -0.01753 -0.01758 2.60695 R10 2.03150 0.00008 0.00000 -0.00037 -0.00037 2.03113 R11 2.03058 -0.00005 0.00000 -0.00016 -0.00016 2.03043 R12 2.60670 0.00363 0.00000 0.01626 0.01614 2.62284 R13 2.03583 -0.00042 0.00000 0.00379 0.00379 2.03961 R14 2.02814 0.00095 0.00000 0.00240 0.00240 2.03053 R15 2.03142 -0.00001 0.00000 -0.00105 -0.00105 2.03037 R16 4.01534 -0.00042 0.00000 -0.00560 -0.00563 4.00971 A1 2.10344 0.00000 0.00000 0.00306 0.00305 2.10649 A2 2.05076 0.00057 0.00000 0.00428 0.00427 2.05503 A3 2.00436 -0.00031 0.00000 -0.00061 -0.00073 2.00363 A4 2.07822 0.00377 0.00000 0.02567 0.02542 2.10363 A5 2.05826 0.00008 0.00000 0.01036 0.01030 2.06857 A6 2.08593 -0.00376 0.00000 -0.02383 -0.02417 2.06176 A7 1.81197 0.00015 0.00000 -0.01081 -0.01043 1.80154 A8 2.08976 0.00095 0.00000 0.01739 0.01706 2.10681 A9 2.05077 0.00060 0.00000 0.01143 0.01048 2.06125 A10 1.76132 -0.00049 0.00000 -0.00909 -0.00918 1.75215 A11 1.64566 -0.00254 0.00000 -0.04205 -0.04199 1.60367 A12 1.99420 -0.00001 0.00000 0.00511 0.00430 1.99850 A13 1.81221 -0.00101 0.00000 -0.00889 -0.00885 1.80336 A14 1.64301 -0.00286 0.00000 -0.04559 -0.04558 1.59744 A15 1.75761 0.00159 0.00000 0.02515 0.02514 1.78275 A16 2.07234 0.00203 0.00000 0.00932 0.00877 2.08111 A17 2.06581 -0.00045 0.00000 0.01176 0.01152 2.07734 A18 2.00121 -0.00031 0.00000 -0.00565 -0.00543 1.99578 A19 2.13690 0.00211 0.00000 -0.00245 -0.00228 2.13462 A20 2.03213 0.00057 0.00000 0.01580 0.01565 2.04779 A21 2.05454 -0.00277 0.00000 -0.01713 -0.01722 2.03732 A22 2.08013 0.00058 0.00000 0.00249 0.00272 2.08285 A23 2.05092 0.00139 0.00000 0.01620 0.01596 2.06688 A24 2.00369 -0.00039 0.00000 -0.00566 -0.00603 1.99766 A25 1.82390 -0.00209 0.00000 -0.03617 -0.03583 1.78807 A26 1.75145 0.00191 0.00000 0.01322 0.01304 1.76449 A27 1.59650 -0.00027 0.00000 0.01202 0.01193 1.60843 A28 1.79572 0.00139 0.00000 0.02227 0.02212 1.81784 A29 1.63445 -0.00260 0.00000 -0.04828 -0.04830 1.58615 A30 1.79282 -0.00179 0.00000 -0.00021 -0.00056 1.79226 D1 3.11528 -0.00113 0.00000 0.00507 0.00540 3.12067 D2 0.34257 -0.00059 0.00000 -0.02531 -0.02550 0.31707 D3 -0.56838 -0.00070 0.00000 0.01833 0.01857 -0.54982 D4 2.94210 -0.00016 0.00000 -0.01205 -0.01233 2.92977 D5 -1.12898 -0.00028 0.00000 -0.03645 -0.03643 -1.16542 D6 -3.07349 -0.00024 0.00000 -0.02589 -0.02568 -3.09917 D7 0.65838 -0.00298 0.00000 -0.08846 -0.08854 0.56983 D8 1.63781 0.00002 0.00000 0.00194 0.00166 1.63947 D9 -0.30670 0.00006 0.00000 0.01249 0.01242 -0.29429 D10 -2.85802 -0.00268 0.00000 -0.05008 -0.05045 -2.90846 D11 0.00762 -0.00163 0.00000 0.00006 -0.00014 0.00747 D12 2.11854 -0.00067 0.00000 -0.00724 -0.00688 2.11166 D13 -2.13890 -0.00142 0.00000 -0.01992 -0.01997 -2.15886 D14 2.18201 -0.00074 0.00000 0.01100 0.01063 2.19264 D15 -1.99025 0.00023 0.00000 0.00371 0.00389 -1.98636 D16 0.03550 -0.00052 0.00000 -0.00897 -0.00920 0.02630 D17 -2.08136 -0.00147 0.00000 0.00416 0.00384 -2.07752 D18 0.02956 -0.00050 0.00000 -0.00313 -0.00290 0.02667 D19 2.05531 -0.00125 0.00000 -0.01581 -0.01598 2.03933 D20 1.12041 -0.00191 0.00000 -0.01591 -0.01604 1.10437 D21 -1.64837 -0.00102 0.00000 -0.00112 -0.00113 -1.64950 D22 -0.67194 0.00138 0.00000 0.04083 0.04082 -0.63112 D23 2.84247 0.00227 0.00000 0.05562 0.05573 2.89819 D24 3.04908 -0.00084 0.00000 0.01449 0.01442 3.06350 D25 0.28030 0.00005 0.00000 0.02929 0.02932 0.30962 D26 0.69356 -0.00237 0.00000 -0.05111 -0.05116 0.64240 D27 -3.03510 0.00033 0.00000 -0.02962 -0.02976 -3.06486 D28 -2.82535 -0.00257 0.00000 -0.05942 -0.05938 -2.88473 D29 -0.27083 0.00012 0.00000 -0.03793 -0.03799 -0.30881 D30 1.16774 -0.00202 0.00000 0.01337 0.01358 1.18132 D31 -1.60497 -0.00148 0.00000 -0.01701 -0.01731 -1.62228 D32 -0.06640 -0.00010 0.00000 0.01121 0.01122 -0.05518 D33 -2.17912 -0.00020 0.00000 0.01862 0.01885 -2.16027 D34 2.07174 0.00127 0.00000 0.03825 0.03822 2.10996 D35 -2.25647 -0.00010 0.00000 0.01668 0.01668 -2.23979 D36 1.91399 -0.00020 0.00000 0.02409 0.02431 1.93830 D37 -0.11833 0.00127 0.00000 0.04372 0.04367 -0.07465 D38 2.00933 0.00005 0.00000 0.01319 0.01309 2.02242 D39 -0.10339 -0.00005 0.00000 0.02060 0.02072 -0.08267 D40 -2.13571 0.00142 0.00000 0.04023 0.04009 -2.09562 D41 -1.08116 -0.00031 0.00000 -0.00792 -0.00783 -1.08899 D42 1.68311 -0.00052 0.00000 -0.01623 -0.01606 1.66705 Item Value Threshold Converged? Maximum Force 0.007973 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.111348 0.001800 NO RMS Displacement 0.025540 0.001200 NO Predicted change in Energy=-1.239704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569018 -0.139318 -1.044121 2 6 0 -1.995834 -0.570561 0.132395 3 6 0 -0.872583 0.060889 0.640746 4 6 0 0.629772 -0.392843 -0.791267 5 6 0 -0.042880 -1.148362 -1.729275 6 6 0 -1.089972 -0.635591 -2.482306 7 1 0 -3.428184 -0.638750 -1.450458 8 1 0 -2.220005 -1.566580 0.479546 9 1 0 -0.001031 -2.221674 -1.623555 10 1 0 -1.048175 0.384992 -2.815832 11 1 0 -1.616874 -1.298469 -3.143635 12 1 0 -2.503503 0.907218 -1.278228 13 1 0 -0.400728 -0.296663 1.536332 14 1 0 -0.765151 1.116834 0.471289 15 1 0 0.802352 0.650518 -0.983273 16 1 0 1.383664 -0.862674 -0.186815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377933 0.000000 3 C 2.399323 1.385223 0.000000 4 C 3.218769 2.789004 2.124525 0.000000 5 C 2.805170 2.759292 2.787058 1.379539 0.000000 6 C 2.121849 2.767937 3.207148 2.424058 1.387945 7 H 1.073643 2.135814 3.375459 4.118496 3.434781 8 H 2.116707 1.078342 2.119007 3.333745 3.129483 9 H 3.356562 3.128701 3.331180 2.106000 1.079317 10 H 2.393079 3.240861 3.476177 2.742152 2.131290 11 H 2.580343 3.377252 4.089421 3.376567 2.121415 12 H 1.074400 2.105093 2.656809 3.427055 3.237826 13 H 3.374163 2.142527 1.073576 2.547332 3.393764 14 H 2.669891 2.115828 1.074837 2.412257 3.239640 15 H 3.463189 3.250475 2.406347 1.074826 2.122947 16 H 4.108761 3.407085 2.574583 1.074456 2.120337 6 7 8 9 10 6 C 0.000000 7 H 2.555769 0.000000 8 H 3.303980 2.458756 0.000000 9 H 2.106871 3.779019 3.126664 0.000000 10 H 1.074512 2.928607 4.005164 3.051679 0.000000 11 H 1.074425 2.565720 3.682810 2.402893 1.806908 12 H 2.414152 1.809618 3.047920 4.021390 2.180579 13 H 4.091379 4.266547 2.457489 3.721601 4.452547 14 H 3.449670 3.723832 3.052438 4.014708 3.379476 15 H 2.735336 4.447236 4.023680 3.050388 2.617866 16 H 3.382266 4.980042 3.731749 2.414225 3.792393 11 12 13 14 15 11 H 0.000000 12 H 3.021739 0.000000 13 H 4.938088 3.713858 0.000000 14 H 4.430214 2.475200 1.806957 0.000000 15 H 3.783961 3.328899 2.948383 2.188668 0.000000 16 H 4.235083 4.408375 2.544339 2.994822 1.806106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134127 -1.140607 0.190581 2 6 0 1.366624 0.064301 -0.436190 3 6 0 0.998146 1.254760 0.168685 4 6 0 -1.123863 1.153288 0.188409 5 6 0 -1.389315 -0.066461 -0.398853 6 6 0 -0.983858 -1.266640 0.168215 7 1 0 1.401232 -2.065813 -0.284137 8 1 0 1.536636 0.066389 -1.501044 9 1 0 -1.586645 -0.073071 -1.459957 10 1 0 -1.005056 -1.377771 1.236755 11 1 0 -1.160460 -2.175383 -0.377117 12 1 0 1.164432 -1.159869 1.264381 13 1 0 1.142488 2.192596 -0.333504 14 1 0 1.040740 1.312129 1.241145 15 1 0 -1.146530 1.236169 1.259796 16 1 0 -1.398006 2.052785 -0.331404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356547 3.8001457 2.3995515 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2603875008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602223585 A.U. after 14 cycles Convg = 0.6988D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428351 -0.000661162 -0.002283697 2 6 0.000411134 0.002949709 0.009404068 3 6 -0.002059414 -0.002071833 -0.001198831 4 6 0.002428871 0.000905305 -0.001336281 5 6 -0.004118349 -0.001475372 -0.004462742 6 6 0.005491183 -0.001428786 -0.000457850 7 1 0.000407955 -0.000921475 0.000353748 8 1 0.000773094 0.001488817 -0.001381603 9 1 0.000110590 0.001978434 0.000372563 10 1 0.000840011 -0.000150339 0.000331619 11 1 -0.001354331 0.000738301 0.000253980 12 1 -0.001069281 -0.000062173 -0.000820199 13 1 -0.001268141 -0.001103532 0.000263730 14 1 0.000191051 -0.000301770 0.000378145 15 1 -0.000743158 -0.000269057 -0.000208444 16 1 -0.000469566 0.000384934 0.000791793 ------------------------------------------------------------------- Cartesian Forces: Max 0.009404068 RMS 0.002106222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004247026 RMS 0.001070803 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 16 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20883 0.00107 0.00780 0.01528 0.01741 Eigenvalues --- 0.02063 0.02297 0.02840 0.02909 0.04028 Eigenvalues --- 0.04246 0.05024 0.05284 0.05645 0.05867 Eigenvalues --- 0.06095 0.06173 0.06872 0.07205 0.07566 Eigenvalues --- 0.08159 0.09221 0.10511 0.12284 0.14643 Eigenvalues --- 0.17633 0.18647 0.29878 0.30193 0.36079 Eigenvalues --- 0.38051 0.38212 0.38236 0.38519 0.38751 Eigenvalues --- 0.38758 0.38933 0.38939 0.40125 0.41390 Eigenvalues --- 0.44648 0.491451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R9 R4 1 0.57124 -0.56038 0.23111 -0.23042 -0.22441 R1 D1 D29 D24 D9 1 0.22278 0.11025 -0.10200 -0.10130 0.10065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06283 0.22278 0.00031 -0.20883 2 R2 0.00419 -0.00209 0.00124 0.00107 3 R3 0.00348 -0.00296 0.00064 0.00780 4 R4 -0.06355 -0.22441 -0.00036 0.01528 5 R5 0.00000 0.00342 0.00010 0.01741 6 R6 0.58008 0.57124 0.00023 0.02063 7 R7 -0.00416 0.00151 0.00053 0.02297 8 R8 -0.00345 0.00355 0.00052 0.02840 9 R9 -0.06554 -0.23042 0.00062 0.02909 10 R10 -0.00345 0.00299 0.00060 0.04028 11 R11 -0.00416 0.00180 -0.00018 0.04246 12 R12 0.06648 0.23111 0.00082 0.05024 13 R13 -0.00001 0.00161 0.00114 0.05284 14 R14 0.00348 -0.00351 -0.00056 0.05645 15 R15 0.00419 -0.00212 -0.00008 0.05867 16 R16 -0.57846 -0.56038 -0.00028 0.06095 17 A1 -0.04439 -0.03306 0.00096 0.06173 18 A2 -0.02102 -0.03511 0.00152 0.06872 19 A3 -0.01886 0.00583 0.00063 0.07205 20 A4 0.00070 -0.00231 -0.00022 0.07566 21 A5 -0.01126 -0.00960 -0.00016 0.08159 22 A6 0.01065 0.01405 -0.00127 0.09221 23 A7 -0.10760 -0.09051 -0.00038 0.10511 24 A8 0.04362 0.04035 0.00003 0.12284 25 A9 0.02187 0.02968 -0.00071 0.14643 26 A10 -0.04348 -0.01111 0.00318 0.17633 27 A11 -0.01108 -0.02576 0.00331 0.18647 28 A12 0.01828 -0.00532 0.00095 0.29878 29 A13 -0.10969 -0.09542 0.00133 0.30193 30 A14 -0.00645 -0.02110 -0.00026 0.36079 31 A15 -0.04772 -0.00994 0.00001 0.38051 32 A16 0.01975 0.03347 0.00025 0.38212 33 A17 0.04948 0.03927 -0.00016 0.38236 34 A18 0.01910 -0.00488 -0.00002 0.38519 35 A19 -0.00052 -0.00895 -0.00038 0.38751 36 A20 0.00954 0.00167 -0.00017 0.38758 37 A21 -0.00876 0.00560 -0.00013 0.38933 38 A22 -0.02086 -0.03412 -0.00035 0.38939 39 A23 -0.05055 -0.03623 -0.00226 0.40125 40 A24 -0.01941 0.00456 0.00001 0.41390 41 A25 0.10565 0.07906 0.00689 0.44648 42 A26 0.04456 0.00974 -0.00350 0.49145 43 A27 0.01250 0.03346 0.000001000.00000 44 A28 0.10932 0.09780 0.000001000.00000 45 A29 0.00785 0.02417 0.000001000.00000 46 A30 0.04752 -0.00258 0.000001000.00000 47 D1 0.16810 0.11025 0.000001000.00000 48 D2 0.16579 0.10046 0.000001000.00000 49 D3 -0.01149 -0.01690 0.000001000.00000 50 D4 -0.01380 -0.02670 0.000001000.00000 51 D5 0.05546 0.03504 0.000001000.00000 52 D6 0.16728 0.09535 0.000001000.00000 53 D7 -0.01290 -0.03817 0.000001000.00000 54 D8 0.05363 0.04034 0.000001000.00000 55 D9 0.16545 0.10065 0.000001000.00000 56 D10 -0.01473 -0.03287 0.000001000.00000 57 D11 0.00160 0.00043 0.000001000.00000 58 D12 0.00156 0.01287 0.000001000.00000 59 D13 0.01338 0.00123 0.000001000.00000 60 D14 -0.01057 0.00483 0.000001000.00000 61 D15 -0.01061 0.01726 0.000001000.00000 62 D16 0.00121 0.00563 0.000001000.00000 63 D17 0.00037 -0.00762 0.000001000.00000 64 D18 0.00033 0.00481 0.000001000.00000 65 D19 0.01215 -0.00682 0.000001000.00000 66 D20 -0.05194 -0.04148 0.000001000.00000 67 D21 -0.05087 -0.03790 0.000001000.00000 68 D22 0.01574 0.03046 0.000001000.00000 69 D23 0.01680 0.03404 0.000001000.00000 70 D24 -0.16366 -0.10130 0.000001000.00000 71 D25 -0.16260 -0.09772 0.000001000.00000 72 D26 0.01341 0.02579 0.000001000.00000 73 D27 -0.16522 -0.09765 0.000001000.00000 74 D28 0.01614 0.02143 0.000001000.00000 75 D29 -0.16249 -0.10200 0.000001000.00000 76 D30 0.05672 0.05640 0.000001000.00000 77 D31 0.05441 0.04661 0.000001000.00000 78 D32 -0.00002 0.00104 0.000001000.00000 79 D33 0.00114 0.01304 0.000001000.00000 80 D34 0.01330 0.00245 0.000001000.00000 81 D35 -0.01127 0.00209 0.000001000.00000 82 D36 -0.01010 0.01409 0.000001000.00000 83 D37 0.00205 0.00350 0.000001000.00000 84 D38 -0.00091 -0.01314 0.000001000.00000 85 D39 0.00025 -0.00114 0.000001000.00000 86 D40 0.01241 -0.01173 0.000001000.00000 87 D41 -0.05548 -0.05104 0.000001000.00000 88 D42 -0.05274 -0.05539 0.000001000.00000 RFO step: Lambda0=4.584380551D-07 Lambda=-1.17590549D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06305197 RMS(Int)= 0.00235748 Iteration 2 RMS(Cart)= 0.00270432 RMS(Int)= 0.00066541 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00066540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60392 0.00293 0.00000 0.01440 0.01439 2.61830 R2 2.02889 -0.00003 0.00000 -0.00027 -0.00027 2.02862 R3 2.03032 0.00005 0.00000 -0.00257 -0.00257 2.02775 R4 2.61769 -0.00425 0.00000 -0.02653 -0.02581 2.59188 R5 2.03777 -0.00198 0.00000 -0.00286 -0.00286 2.03491 R6 4.01477 0.00253 0.00000 0.10395 0.10413 4.11890 R7 2.02876 0.00003 0.00000 -0.00130 -0.00130 2.02746 R8 2.03115 -0.00034 0.00000 -0.00202 -0.00202 2.02913 R9 2.60695 0.00173 0.00000 0.01568 0.01508 2.62203 R10 2.03113 -0.00034 0.00000 -0.00211 -0.00211 2.02902 R11 2.03043 -0.00005 0.00000 -0.00159 -0.00159 2.02884 R12 2.62284 -0.00418 0.00000 -0.02548 -0.02553 2.59731 R13 2.03961 -0.00193 0.00000 -0.01000 -0.01000 2.02962 R14 2.03053 -0.00021 0.00000 -0.00070 -0.00070 2.02983 R15 2.03037 0.00005 0.00000 -0.00199 -0.00199 2.02838 R16 4.00971 0.00204 0.00000 0.08478 0.08457 4.09428 A1 2.10649 -0.00029 0.00000 -0.01283 -0.01256 2.09393 A2 2.05503 0.00006 0.00000 0.03360 0.03311 2.08814 A3 2.00363 0.00002 0.00000 0.00350 0.00277 2.00640 A4 2.10363 -0.00034 0.00000 0.00539 0.00422 2.10786 A5 2.06857 -0.00048 0.00000 -0.00432 -0.00463 2.06393 A6 2.06176 0.00038 0.00000 0.01457 0.01470 2.07646 A7 1.80154 0.00005 0.00000 -0.04209 -0.04238 1.75916 A8 2.10681 -0.00120 0.00000 0.01128 0.01124 2.11806 A9 2.06125 0.00053 0.00000 -0.01418 -0.01464 2.04661 A10 1.75215 0.00153 0.00000 0.01647 0.01711 1.76926 A11 1.60367 -0.00094 0.00000 -0.00454 -0.00557 1.59810 A12 1.99850 0.00038 0.00000 0.01892 0.01888 2.01738 A13 1.80336 0.00070 0.00000 0.00613 0.00385 1.80721 A14 1.59744 0.00010 0.00000 -0.01560 -0.01501 1.58242 A15 1.78275 -0.00135 0.00000 0.00266 0.00341 1.78616 A16 2.08111 -0.00035 0.00000 -0.02049 -0.02044 2.06067 A17 2.07734 0.00042 0.00000 0.01748 0.01794 2.09527 A18 1.99578 0.00018 0.00000 0.00510 0.00497 2.00075 A19 2.13462 0.00009 0.00000 -0.02949 -0.03037 2.10425 A20 2.04779 -0.00087 0.00000 0.00530 0.00550 2.05328 A21 2.03732 0.00066 0.00000 0.02180 0.02223 2.05955 A22 2.08285 0.00008 0.00000 -0.02040 -0.02032 2.06252 A23 2.06688 0.00043 0.00000 0.05954 0.05831 2.12519 A24 1.99766 -0.00008 0.00000 -0.00396 -0.00470 1.99295 A25 1.78807 0.00158 0.00000 -0.00331 -0.00547 1.78260 A26 1.76449 -0.00063 0.00000 -0.02432 -0.02399 1.74050 A27 1.60843 -0.00059 0.00000 -0.01819 -0.01704 1.59139 A28 1.81784 -0.00069 0.00000 -0.02193 -0.02373 1.79412 A29 1.58615 0.00029 0.00000 0.01128 0.01135 1.59750 A30 1.79226 -0.00039 0.00000 -0.05920 -0.05678 1.73548 D1 3.12067 -0.00069 0.00000 -0.03709 -0.03746 3.08322 D2 0.31707 0.00069 0.00000 -0.09181 -0.09173 0.22534 D3 -0.54982 -0.00113 0.00000 0.01456 0.01497 -0.53485 D4 2.92977 0.00025 0.00000 -0.04016 -0.03930 2.89046 D5 -1.16542 0.00226 0.00000 -0.06277 -0.06219 -1.22761 D6 -3.09917 0.00087 0.00000 -0.05836 -0.05808 3.12593 D7 0.56983 0.00136 0.00000 -0.09719 -0.09680 0.47304 D8 1.63947 0.00073 0.00000 -0.01183 -0.01120 1.62827 D9 -0.29429 -0.00066 0.00000 -0.00741 -0.00709 -0.30138 D10 -2.90846 -0.00017 0.00000 -0.04625 -0.04581 -2.95427 D11 0.00747 0.00033 0.00000 0.06336 0.06360 0.07108 D12 2.11166 0.00011 0.00000 0.03853 0.03865 2.15031 D13 -2.15886 0.00015 0.00000 0.04023 0.04045 -2.11841 D14 2.19264 -0.00033 0.00000 0.06620 0.06632 2.25896 D15 -1.98636 -0.00055 0.00000 0.04136 0.04137 -1.94499 D16 0.02630 -0.00051 0.00000 0.04307 0.04317 0.06947 D17 -2.07752 0.00004 0.00000 0.08662 0.08660 -1.99092 D18 0.02667 -0.00018 0.00000 0.06178 0.06164 0.08831 D19 2.03933 -0.00014 0.00000 0.06348 0.06344 2.10277 D20 1.10437 0.00069 0.00000 0.01688 0.01644 1.12082 D21 -1.64950 0.00089 0.00000 0.01871 0.01878 -1.63072 D22 -0.63112 0.00026 0.00000 0.03861 0.03864 -0.59248 D23 2.89819 0.00046 0.00000 0.04044 0.04098 2.93917 D24 3.06350 -0.00029 0.00000 0.03289 0.03236 3.09586 D25 0.30962 -0.00009 0.00000 0.03472 0.03470 0.34432 D26 0.64240 0.00050 0.00000 -0.08957 -0.08930 0.55310 D27 -3.06486 0.00129 0.00000 -0.02380 -0.02210 -3.08696 D28 -2.88473 -0.00002 0.00000 -0.09474 -0.09518 -2.97992 D29 -0.30881 0.00078 0.00000 -0.02897 -0.02798 -0.33679 D30 1.18132 -0.00090 0.00000 0.00174 0.00175 1.18307 D31 -1.62228 0.00047 0.00000 -0.05298 -0.05253 -1.67481 D32 -0.05518 0.00066 0.00000 0.10397 0.10429 0.04911 D33 -2.16027 0.00060 0.00000 0.12554 0.12603 -2.03425 D34 2.10996 0.00066 0.00000 0.13405 0.13481 2.24477 D35 -2.23979 0.00061 0.00000 0.12929 0.12937 -2.11042 D36 1.93830 0.00056 0.00000 0.15086 0.15111 2.08941 D37 -0.07465 0.00061 0.00000 0.15937 0.15989 0.08524 D38 2.02242 0.00082 0.00000 0.13330 0.13314 2.15557 D39 -0.08267 0.00077 0.00000 0.15487 0.15488 0.07221 D40 -2.09562 0.00082 0.00000 0.16339 0.16366 -1.93196 D41 -1.08899 0.00055 0.00000 -0.08263 -0.08200 -1.17100 D42 1.66705 0.00003 0.00000 -0.08780 -0.08788 1.57918 Item Value Threshold Converged? Maximum Force 0.004247 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.247433 0.001800 NO RMS Displacement 0.063368 0.001200 NO Predicted change in Energy=-7.528461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579146 -0.170995 -1.024528 2 6 0 -1.971729 -0.578251 0.152301 3 6 0 -0.889712 0.098821 0.654294 4 6 0 0.639431 -0.437302 -0.803469 5 6 0 -0.056636 -1.180004 -1.746384 6 6 0 -1.050119 -0.599880 -2.498397 7 1 0 -3.391025 -0.741378 -1.434302 8 1 0 -2.183813 -1.568115 0.519384 9 1 0 -0.072196 -2.247318 -1.627513 10 1 0 -0.956342 0.441078 -2.746176 11 1 0 -1.634022 -1.167534 -3.197651 12 1 0 -2.576035 0.868358 -1.291267 13 1 0 -0.421001 -0.199737 1.572040 14 1 0 -0.802746 1.139966 0.406438 15 1 0 0.822133 0.600001 -1.011978 16 1 0 1.384809 -0.908742 -0.191251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385547 0.000000 3 C 2.396963 1.371563 0.000000 4 C 3.237132 2.784155 2.179628 0.000000 5 C 2.811091 2.763095 2.844761 1.387517 0.000000 6 C 2.166599 2.806427 3.233168 2.398707 1.374437 7 H 1.073498 2.135023 3.365224 4.090842 3.377564 8 H 2.119410 1.076828 2.114609 3.316532 3.131967 9 H 3.310514 3.092208 3.373329 2.112255 1.074026 10 H 2.443808 3.235925 3.418300 2.663110 2.106410 11 H 2.570761 3.418111 4.122516 3.381411 2.143474 12 H 1.073040 2.131139 2.687207 3.504556 3.278763 13 H 3.376475 2.136279 1.072886 2.612277 3.479313 14 H 2.630947 2.093652 1.073769 2.455916 3.251705 15 H 3.487591 3.247998 2.440914 1.073711 2.116602 16 H 4.117227 3.390221 2.627466 1.073617 2.137705 6 7 8 9 10 6 C 0.000000 7 H 2.575298 0.000000 8 H 3.365969 2.440850 0.000000 9 H 2.104478 3.649632 3.086974 0.000000 10 H 1.074142 3.007805 4.025844 3.043122 0.000000 11 H 1.073373 2.525484 3.778768 2.463852 1.802973 12 H 2.437479 1.809949 3.060833 4.011198 2.218723 13 H 4.138159 4.260576 2.467396 3.814628 4.398207 14 H 3.395044 3.691472 3.042006 4.018004 3.232802 15 H 2.674787 4.441661 4.010176 3.047283 2.489111 16 H 3.368559 4.937790 3.697950 2.444892 3.718957 11 12 13 14 15 11 H 0.000000 12 H 2.943899 0.000000 13 H 5.015775 3.739455 0.000000 14 H 4.359476 2.469924 1.816359 0.000000 15 H 3.732833 3.420170 2.976930 2.223443 0.000000 16 H 4.268343 4.478437 2.621609 3.056114 1.807347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048269 1.233566 0.156597 2 6 0 -1.366415 0.023987 -0.439592 3 6 0 -1.134174 -1.161254 0.210372 4 6 0 1.043443 -1.237014 0.155372 5 6 0 1.396171 -0.026969 -0.424781 6 6 0 1.116440 1.159977 0.209246 7 1 0 -1.185395 2.150604 -0.384360 8 1 0 -1.544672 0.010343 -1.501476 9 1 0 1.542221 -0.008200 -1.488665 10 1 0 1.119505 1.174246 1.283289 11 1 0 1.335814 2.107999 -0.243808 12 1 0 -1.093186 1.326854 1.224630 13 1 0 -1.389937 -2.102491 -0.236552 14 1 0 -1.135724 -1.141991 1.283966 15 1 0 1.080298 -1.313890 1.225693 16 1 0 1.227901 -2.157230 -0.366003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596580 3.7094726 2.3800655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6480087407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601392124 A.U. after 14 cycles Convg = 0.8051D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004627578 -0.007756663 -0.000790956 2 6 -0.013722486 0.004974283 -0.000981466 3 6 0.005669615 -0.000058430 -0.002589362 4 6 -0.000237814 -0.002215551 -0.005160475 5 6 0.004871311 0.002891591 0.008580806 6 6 -0.006379650 0.004539744 -0.002407848 7 1 -0.000990287 0.000408795 0.001189122 8 1 0.001561563 0.000438281 -0.001285704 9 1 0.001290657 -0.001705167 -0.001273718 10 1 -0.000244021 0.000463410 -0.000508555 11 1 0.001570070 -0.002348726 0.000628271 12 1 0.000200053 0.000560819 0.001070760 13 1 0.000536604 -0.001209616 -0.000651746 14 1 0.002266698 0.000831472 0.002007279 15 1 0.000265388 0.000749733 0.000885095 16 1 -0.001285280 -0.000563976 0.001288498 ------------------------------------------------------------------- Cartesian Forces: Max 0.013722486 RMS 0.003476192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006145721 RMS 0.001669262 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 18 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20894 0.00309 0.01251 0.01532 0.01767 Eigenvalues --- 0.02060 0.02312 0.02909 0.02995 0.04021 Eigenvalues --- 0.04351 0.05061 0.05345 0.05694 0.05966 Eigenvalues --- 0.06136 0.06180 0.06900 0.07257 0.07587 Eigenvalues --- 0.08197 0.09379 0.10544 0.12360 0.14722 Eigenvalues --- 0.17832 0.18683 0.29928 0.30770 0.36094 Eigenvalues --- 0.38051 0.38213 0.38237 0.38523 0.38755 Eigenvalues --- 0.38757 0.38934 0.38942 0.40217 0.41403 Eigenvalues --- 0.45361 0.491961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R9 R4 1 0.56448 -0.56119 0.23116 -0.23072 -0.22411 R1 D1 D24 D25 D29 1 0.22369 0.11024 -0.10665 -0.10434 -0.10430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 0.22369 -0.00003 -0.20894 2 R2 0.00415 -0.00202 -0.00071 0.00309 3 R3 0.00344 -0.00285 -0.00267 0.01251 4 R4 -0.06412 -0.22411 -0.00016 0.01532 5 R5 0.00000 0.00327 -0.00159 0.01767 6 R6 0.57675 0.56448 0.00000 0.02060 7 R7 -0.00420 0.00154 -0.00087 0.02312 8 R8 -0.00348 0.00367 0.00013 0.02909 9 R9 -0.06611 -0.23072 -0.00259 0.02995 10 R10 -0.00348 0.00297 0.00006 0.04021 11 R11 -0.00419 0.00187 0.00229 0.04351 12 R12 0.06520 0.23116 0.00143 0.05061 13 R13 -0.00001 0.00196 0.00129 0.05345 14 R14 0.00344 -0.00347 -0.00134 0.05694 15 R15 0.00415 -0.00205 -0.00236 0.05966 16 R16 -0.57843 -0.56119 0.00207 0.06136 17 A1 -0.03998 -0.03096 0.00066 0.06180 18 A2 -0.01908 -0.03421 -0.00137 0.06900 19 A3 -0.01615 0.00790 -0.00063 0.07257 20 A4 -0.00276 -0.00577 -0.00150 0.07587 21 A5 -0.01037 -0.00857 -0.00132 0.08197 22 A6 0.01302 0.01556 -0.00327 0.09379 23 A7 -0.10633 -0.09082 0.00165 0.10544 24 A8 0.04355 0.04119 -0.00022 0.12360 25 A9 0.01695 0.02556 0.00073 0.14722 26 A10 -0.04298 -0.01065 -0.00353 0.17832 27 A11 -0.01352 -0.02580 -0.00058 0.18683 28 A12 0.01762 -0.00658 0.00052 0.29928 29 A13 -0.10813 -0.09519 0.00769 0.30770 30 A14 -0.01198 -0.02596 -0.00141 0.36094 31 A15 -0.04365 -0.00621 -0.00002 0.38051 32 A16 0.02015 0.03543 -0.00030 0.38213 33 A17 0.04855 0.03708 -0.00004 0.38237 34 A18 0.01887 -0.00492 0.00021 0.38523 35 A19 0.00232 -0.00471 0.00072 0.38755 36 A20 0.00893 0.00121 -0.00024 0.38757 37 A21 -0.01152 0.00247 0.00029 0.38934 38 A22 -0.01732 -0.03105 0.00060 0.38942 39 A23 -0.04444 -0.03397 -0.00378 0.40217 40 A24 -0.01654 0.00766 0.00206 0.41403 41 A25 0.10806 0.08153 -0.00944 0.45361 42 A26 0.04346 0.01048 0.00182 0.49196 43 A27 0.00974 0.03228 0.000001000.00000 44 A28 0.10911 0.09789 0.000001000.00000 45 A29 0.00899 0.02740 0.000001000.00000 46 A30 0.04249 -0.00607 0.000001000.00000 47 D1 0.16775 0.11024 0.000001000.00000 48 D2 0.16606 0.10286 0.000001000.00000 49 D3 -0.01396 -0.02276 0.000001000.00000 50 D4 -0.01566 -0.03014 0.000001000.00000 51 D5 0.05753 0.03655 0.000001000.00000 52 D6 0.16916 0.09764 0.000001000.00000 53 D7 -0.01159 -0.03606 0.000001000.00000 54 D8 0.05549 0.04010 0.000001000.00000 55 D9 0.16711 0.10119 0.000001000.00000 56 D10 -0.01363 -0.03251 0.000001000.00000 57 D11 -0.00166 0.00011 0.000001000.00000 58 D12 -0.00006 0.01555 0.000001000.00000 59 D13 0.01131 0.00333 0.000001000.00000 60 D14 -0.01109 0.00621 0.000001000.00000 61 D15 -0.00948 0.02165 0.000001000.00000 62 D16 0.00189 0.00943 0.000001000.00000 63 D17 -0.00180 -0.00810 0.000001000.00000 64 D18 -0.00020 0.00734 0.000001000.00000 65 D19 0.01117 -0.00489 0.000001000.00000 66 D20 -0.05832 -0.04799 0.000001000.00000 67 D21 -0.05503 -0.04568 0.000001000.00000 68 D22 0.01132 0.02582 0.000001000.00000 69 D23 0.01462 0.02813 0.000001000.00000 70 D24 -0.16789 -0.10665 0.000001000.00000 71 D25 -0.16459 -0.10434 0.000001000.00000 72 D26 0.01476 0.02629 0.000001000.00000 73 D27 -0.16717 -0.10170 0.000001000.00000 74 D28 0.01591 0.02369 0.000001000.00000 75 D29 -0.16603 -0.10430 0.000001000.00000 76 D30 0.05747 0.05480 0.000001000.00000 77 D31 0.05577 0.04743 0.000001000.00000 78 D32 0.00262 0.00494 0.000001000.00000 79 D33 0.00082 0.01410 0.000001000.00000 80 D34 0.01141 0.00159 0.000001000.00000 81 D35 -0.00816 0.00599 0.000001000.00000 82 D36 -0.00995 0.01515 0.000001000.00000 83 D37 0.00064 0.00264 0.000001000.00000 84 D38 0.00182 -0.00961 0.000001000.00000 85 D39 0.00002 -0.00045 0.000001000.00000 86 D40 0.01061 -0.01297 0.000001000.00000 87 D41 -0.05336 -0.05273 0.000001000.00000 88 D42 -0.05222 -0.05533 0.000001000.00000 RFO step: Lambda0=5.020441771D-09 Lambda=-2.07631932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02759167 RMS(Int)= 0.00063516 Iteration 2 RMS(Cart)= 0.00066308 RMS(Int)= 0.00022330 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00022330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61830 -0.00478 0.00000 -0.00617 -0.00612 2.61218 R2 2.02862 0.00008 0.00000 0.00075 0.00075 2.02936 R3 2.02775 0.00028 0.00000 0.00180 0.00180 2.02955 R4 2.59188 0.00615 0.00000 0.01783 0.01805 2.60993 R5 2.03491 -0.00115 0.00000 -0.00080 -0.00080 2.03411 R6 4.11890 -0.00151 0.00000 -0.07862 -0.07864 4.04026 R7 2.02746 0.00001 0.00000 0.00133 0.00133 2.02879 R8 2.02913 0.00053 0.00000 0.00123 0.00123 2.03035 R9 2.62203 -0.00457 0.00000 -0.00919 -0.00942 2.61261 R10 2.02902 0.00060 0.00000 0.00098 0.00098 2.02999 R11 2.02884 0.00009 0.00000 0.00105 0.00105 2.02989 R12 2.59731 0.00565 0.00000 0.01521 0.01517 2.61248 R13 2.02962 0.00153 0.00000 0.00572 0.00572 2.03534 R14 2.02983 0.00055 0.00000 0.00066 0.00066 2.03049 R15 2.02838 -0.00002 0.00000 0.00124 0.00124 2.02962 R16 4.09428 -0.00031 0.00000 -0.05822 -0.05821 4.03607 A1 2.09393 -0.00102 0.00000 -0.00133 -0.00171 2.09222 A2 2.08814 0.00003 0.00000 -0.01540 -0.01576 2.07238 A3 2.00640 0.00036 0.00000 -0.00316 -0.00347 2.00292 A4 2.10786 0.00337 0.00000 -0.00241 -0.00306 2.10480 A5 2.06393 -0.00155 0.00000 0.00018 -0.00020 2.06373 A6 2.07646 -0.00236 0.00000 -0.01052 -0.01067 2.06579 A7 1.75916 0.00100 0.00000 0.03547 0.03552 1.79468 A8 2.11806 -0.00055 0.00000 -0.01396 -0.01393 2.10413 A9 2.04661 0.00144 0.00000 0.01295 0.01243 2.05904 A10 1.76926 -0.00082 0.00000 -0.01356 -0.01336 1.75590 A11 1.59810 -0.00071 0.00000 0.00768 0.00709 1.60519 A12 2.01738 -0.00062 0.00000 -0.01275 -0.01276 2.00463 A13 1.80721 -0.00080 0.00000 0.00002 -0.00058 1.80663 A14 1.58242 -0.00128 0.00000 0.00649 0.00656 1.58899 A15 1.78616 0.00052 0.00000 -0.00756 -0.00741 1.77875 A16 2.06067 0.00175 0.00000 0.01800 0.01805 2.07872 A17 2.09527 -0.00088 0.00000 -0.01459 -0.01456 2.08072 A18 2.00075 0.00001 0.00000 -0.00148 -0.00149 1.99926 A19 2.10425 0.00345 0.00000 0.02048 0.02043 2.12468 A20 2.05328 -0.00106 0.00000 -0.00316 -0.00323 2.05005 A21 2.05955 -0.00217 0.00000 -0.01203 -0.01208 2.04747 A22 2.06252 0.00039 0.00000 0.01018 0.01012 2.07265 A23 2.12519 -0.00137 0.00000 -0.03796 -0.03837 2.08682 A24 1.99295 0.00068 0.00000 0.00781 0.00733 2.00029 A25 1.78260 0.00004 0.00000 0.01763 0.01734 1.79994 A26 1.74050 0.00249 0.00000 0.02288 0.02273 1.76323 A27 1.59139 -0.00111 0.00000 0.00176 0.00218 1.59357 A28 1.79412 -0.00038 0.00000 0.00976 0.00946 1.80358 A29 1.59750 0.00027 0.00000 0.00584 0.00579 1.60329 A30 1.73548 0.00095 0.00000 0.02952 0.03011 1.76559 D1 3.08322 -0.00106 0.00000 -0.00125 -0.00130 3.08192 D2 0.22534 0.00147 0.00000 0.05102 0.05104 0.27638 D3 -0.53485 -0.00243 0.00000 -0.04901 -0.04878 -0.58363 D4 2.89046 0.00010 0.00000 0.00325 0.00355 2.89402 D5 -1.22761 0.00145 0.00000 0.04607 0.04601 -1.18160 D6 3.12593 0.00200 0.00000 0.04340 0.04340 -3.11386 D7 0.47304 0.00156 0.00000 0.07762 0.07773 0.55076 D8 1.62827 -0.00095 0.00000 -0.00484 -0.00471 1.62356 D9 -0.30138 -0.00041 0.00000 -0.00751 -0.00732 -0.30870 D10 -2.95427 -0.00085 0.00000 0.02671 0.02701 -2.92726 D11 0.07108 -0.00073 0.00000 -0.01104 -0.01100 0.06008 D12 2.15031 0.00061 0.00000 0.00949 0.00956 2.15987 D13 -2.11841 0.00037 0.00000 0.00869 0.00876 -2.10965 D14 2.25896 -0.00126 0.00000 -0.01778 -0.01778 2.24118 D15 -1.94499 0.00008 0.00000 0.00276 0.00278 -1.94221 D16 0.06947 -0.00016 0.00000 0.00196 0.00198 0.07145 D17 -1.99092 -0.00218 0.00000 -0.03083 -0.03097 -2.02189 D18 0.08831 -0.00083 0.00000 -0.01029 -0.01041 0.07790 D19 2.10277 -0.00108 0.00000 -0.01110 -0.01121 2.09156 D20 1.12082 -0.00158 0.00000 -0.02136 -0.02149 1.09933 D21 -1.63072 -0.00172 0.00000 -0.03343 -0.03347 -1.66419 D22 -0.59248 -0.00018 0.00000 -0.03477 -0.03479 -0.62727 D23 2.93917 -0.00032 0.00000 -0.04685 -0.04678 2.89240 D24 3.09586 -0.00196 0.00000 -0.03833 -0.03844 3.05741 D25 0.34432 -0.00209 0.00000 -0.05041 -0.05043 0.29389 D26 0.55310 -0.00014 0.00000 0.04737 0.04744 0.60054 D27 -3.08696 -0.00064 0.00000 0.00476 0.00523 -3.08173 D28 -2.97992 0.00024 0.00000 0.06145 0.06132 -2.91860 D29 -0.33679 -0.00026 0.00000 0.01883 0.01911 -0.31768 D30 1.18307 -0.00372 0.00000 -0.04086 -0.04071 1.14236 D31 -1.67481 -0.00119 0.00000 0.01140 0.01162 -1.66318 D32 0.04911 0.00004 0.00000 -0.02648 -0.02613 0.02298 D33 -2.03425 -0.00038 0.00000 -0.04020 -0.03988 -2.07413 D34 2.24477 -0.00122 0.00000 -0.05245 -0.05219 2.19258 D35 -2.11042 0.00019 0.00000 -0.03974 -0.03971 -2.15013 D36 2.08941 -0.00022 0.00000 -0.05346 -0.05346 2.03594 D37 0.08524 -0.00107 0.00000 -0.06570 -0.06577 0.01947 D38 2.15557 -0.00022 0.00000 -0.03927 -0.03916 2.11640 D39 0.07221 -0.00063 0.00000 -0.05299 -0.05291 0.01930 D40 -1.93196 -0.00147 0.00000 -0.06524 -0.06522 -1.99718 D41 -1.17100 -0.00036 0.00000 0.03169 0.03177 -1.13923 D42 1.57918 0.00002 0.00000 0.04576 0.04565 1.62483 Item Value Threshold Converged? Maximum Force 0.006146 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.100832 0.001800 NO RMS Displacement 0.027592 0.001200 NO Predicted change in Energy=-1.119788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576012 -0.169677 -1.037020 2 6 0 -1.989147 -0.566983 0.149786 3 6 0 -0.874039 0.086909 0.636039 4 6 0 0.634281 -0.421127 -0.791537 5 6 0 -0.052644 -1.156860 -1.739289 6 6 0 -1.072493 -0.603199 -2.490674 7 1 0 -3.408896 -0.720248 -1.432523 8 1 0 -2.203425 -1.555448 0.518117 9 1 0 -0.035775 -2.229497 -1.643327 10 1 0 -1.001486 0.430093 -2.776670 11 1 0 -1.619816 -1.220892 -3.178008 12 1 0 -2.561495 0.872314 -1.296826 13 1 0 -0.403619 -0.238158 1.544680 14 1 0 -0.772789 1.135551 0.425157 15 1 0 0.833424 0.617516 -0.980017 16 1 0 1.365782 -0.911326 -0.176347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382307 0.000000 3 C 2.400349 1.381116 0.000000 4 C 3.229468 2.791010 2.138014 0.000000 5 C 2.799124 2.768863 2.804253 1.382535 0.000000 6 C 2.135795 2.795281 3.208110 2.415221 1.382466 7 H 1.073893 2.131403 3.369859 4.104585 3.398406 8 H 2.116042 1.076404 2.116248 3.324823 3.143344 9 H 3.326149 3.129676 3.356178 2.108251 1.077053 10 H 2.421826 3.245579 3.432289 2.709439 2.120114 11 H 2.569668 3.411483 4.100425 3.378730 2.128389 12 H 1.073990 2.119398 2.683344 3.484435 3.256939 13 H 3.374782 2.137230 1.073588 2.562932 3.428067 14 H 2.663305 2.110445 1.074417 2.425579 3.233973 15 H 3.499597 3.262883 2.410107 1.074227 2.123681 16 H 4.102260 3.388286 2.583262 1.074173 2.124854 6 7 8 9 10 6 C 0.000000 7 H 2.567521 0.000000 8 H 3.352403 2.440434 0.000000 9 H 2.106568 3.701381 3.134468 0.000000 10 H 1.074490 2.987582 4.030218 3.048030 0.000000 11 H 1.074028 2.549151 3.756843 2.425225 1.808081 12 H 2.412372 1.809075 3.052255 4.015041 2.195251 13 H 4.106669 4.257680 2.455277 3.776788 4.413397 14 H 3.408100 3.720756 3.049071 4.018129 3.286589 15 H 2.721167 4.471203 4.023510 3.049750 2.574875 16 H 3.375831 4.940854 3.692751 2.419497 3.763647 11 12 13 14 15 11 H 0.000000 12 H 2.967678 0.000000 13 H 4.974805 3.736808 0.000000 14 H 4.387833 2.496796 1.810164 0.000000 15 H 3.772174 3.419176 2.938801 2.196086 0.000000 16 H 4.244949 4.456495 2.558490 3.020761 1.807387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098822 -1.181399 0.162136 2 6 0 1.378053 0.035997 -0.430106 3 6 0 1.043064 1.217989 0.200891 4 6 0 -1.094348 1.189142 0.159154 5 6 0 -1.389824 -0.035311 -0.410767 6 6 0 -1.036225 -1.225066 0.198053 7 1 0 1.314101 -2.093373 -0.362464 8 1 0 1.560759 0.056506 -1.490692 9 1 0 -1.571553 -0.058217 -1.472131 10 1 0 -1.051940 -1.281316 1.270955 11 1 0 -1.233573 -2.155142 -0.301494 12 1 0 1.142841 -1.257099 1.232550 13 1 0 1.237180 2.162627 -0.270883 14 1 0 1.058772 1.237920 1.275009 15 1 0 -1.136142 1.291818 1.227645 16 1 0 -1.317694 2.088158 -0.384661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430485 3.7674436 2.3907824 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0078907653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602552876 A.U. after 14 cycles Convg = 0.6330D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664438 -0.002658364 -0.000728791 2 6 -0.002526970 0.004561574 0.002171403 3 6 -0.000229776 -0.001846368 -0.000247238 4 6 0.000725351 -0.000456726 -0.001422131 5 6 -0.000030603 0.000571608 -0.000335473 6 6 0.001386274 -0.000596043 -0.000490862 7 1 -0.000159982 0.000030150 0.000274749 8 1 0.000921629 0.000177310 -0.000811826 9 1 -0.000031141 0.000499879 0.000186342 10 1 -0.000221991 0.000035439 0.000200050 11 1 -0.000227375 -0.000008442 0.000188942 12 1 -0.000194114 0.000022634 0.000135594 13 1 -0.000348624 -0.000708353 -0.000042656 14 1 0.000811465 0.000021956 0.000641227 15 1 -0.000399864 0.000050462 -0.000133196 16 1 -0.000138716 0.000303281 0.000413866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561574 RMS 0.001055802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001485973 RMS 0.000467151 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 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20870 0.00212 0.01515 0.01546 0.01725 Eigenvalues --- 0.02056 0.02292 0.02897 0.03072 0.04068 Eigenvalues --- 0.04387 0.05007 0.05357 0.05705 0.05927 Eigenvalues --- 0.06181 0.06209 0.06908 0.07245 0.07595 Eigenvalues --- 0.08157 0.09363 0.10568 0.12298 0.14647 Eigenvalues --- 0.17792 0.18652 0.29735 0.29961 0.36104 Eigenvalues --- 0.38051 0.38212 0.38236 0.38521 0.38756 Eigenvalues --- 0.38757 0.38934 0.38942 0.40006 0.41398 Eigenvalues --- 0.45582 0.491671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R9 R4 1 0.56656 -0.56132 0.23175 -0.23093 -0.22341 R1 D1 D29 D24 D2 1 0.22299 0.11030 -0.10499 -0.10437 0.10357 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06413 0.22299 0.00010 -0.20870 2 R2 0.00417 -0.00200 -0.00048 0.00212 3 R3 0.00346 -0.00284 -0.00016 0.01515 4 R4 -0.06374 -0.22341 -0.00049 0.01546 5 R5 0.00000 0.00290 0.00027 0.01725 6 R6 0.57897 0.56656 0.00008 0.02056 7 R7 -0.00417 0.00155 -0.00017 0.02292 8 R8 -0.00346 0.00364 -0.00012 0.02897 9 R9 -0.06554 -0.23093 -0.00010 0.03072 10 R10 -0.00346 0.00297 0.00018 0.04068 11 R11 -0.00417 0.00186 0.00012 0.04387 12 R12 0.06526 0.23175 0.00054 0.05007 13 R13 0.00000 0.00210 -0.00010 0.05357 14 R14 0.00346 -0.00335 0.00001 0.05705 15 R15 0.00417 -0.00208 0.00025 0.05927 16 R16 -0.57899 -0.56132 -0.00018 0.06181 17 A1 -0.04418 -0.03425 0.00014 0.06209 18 A2 -0.02108 -0.03569 0.00003 0.06908 19 A3 -0.01816 0.00630 0.00030 0.07245 20 A4 -0.00237 -0.00538 -0.00012 0.07595 21 A5 -0.00960 -0.00810 -0.00032 0.08157 22 A6 0.01196 0.01466 -0.00025 0.09363 23 A7 -0.10753 -0.08944 0.00014 0.10568 24 A8 0.04501 0.04153 0.00007 0.12298 25 A9 0.02011 0.02893 0.00063 0.14647 26 A10 -0.04445 -0.01306 -0.00045 0.17792 27 A11 -0.01091 -0.02535 0.00083 0.18652 28 A12 0.01835 -0.00600 0.00279 0.29735 29 A13 -0.10865 -0.09454 -0.00165 0.29961 30 A14 -0.00866 -0.02378 -0.00007 0.36104 31 A15 -0.04623 -0.00883 0.00000 0.38051 32 A16 0.02058 0.03569 -0.00003 0.38212 33 A17 0.04751 0.03638 0.00003 0.38236 34 A18 0.01866 -0.00496 -0.00015 0.38521 35 A19 0.00231 -0.00466 -0.00001 0.38756 36 A20 0.00860 0.00080 -0.00008 0.38757 37 A21 -0.01088 0.00270 -0.00001 0.38934 38 A22 -0.01996 -0.03410 0.00006 0.38942 39 A23 -0.04774 -0.03717 -0.00173 0.40006 40 A24 -0.01878 0.00645 0.00040 0.41398 41 A25 0.10697 0.08056 0.00056 0.45582 42 A26 0.04488 0.01336 -0.00159 0.49167 43 A27 0.01080 0.03197 0.000001000.00000 44 A28 0.10895 0.09719 0.000001000.00000 45 A29 0.00833 0.02645 0.000001000.00000 46 A30 0.04643 0.00000 0.000001000.00000 47 D1 0.16727 0.11030 0.000001000.00000 48 D2 0.16502 0.10357 0.000001000.00000 49 D3 -0.01262 -0.02110 0.000001000.00000 50 D4 -0.01486 -0.02782 0.000001000.00000 51 D5 0.05542 0.03625 0.000001000.00000 52 D6 0.16718 0.09736 0.000001000.00000 53 D7 -0.01289 -0.03583 0.000001000.00000 54 D8 0.05361 0.03870 0.000001000.00000 55 D9 0.16537 0.09981 0.000001000.00000 56 D10 -0.01470 -0.03338 0.000001000.00000 57 D11 -0.00132 -0.00083 0.000001000.00000 58 D12 0.00005 0.01418 0.000001000.00000 59 D13 0.01159 0.00225 0.000001000.00000 60 D14 -0.01184 0.00468 0.000001000.00000 61 D15 -0.01047 0.01970 0.000001000.00000 62 D16 0.00107 0.00777 0.000001000.00000 63 D17 -0.00118 -0.00884 0.000001000.00000 64 D18 0.00018 0.00618 0.000001000.00000 65 D19 0.01173 -0.00575 0.000001000.00000 66 D20 -0.05512 -0.04475 0.000001000.00000 67 D21 -0.05291 -0.04194 0.000001000.00000 68 D22 0.01372 0.02861 0.000001000.00000 69 D23 0.01592 0.03142 0.000001000.00000 70 D24 -0.16579 -0.10437 0.000001000.00000 71 D25 -0.16358 -0.10156 0.000001000.00000 72 D26 0.01410 0.02676 0.000001000.00000 73 D27 -0.16565 -0.10179 0.000001000.00000 74 D28 0.01590 0.02357 0.000001000.00000 75 D29 -0.16385 -0.10499 0.000001000.00000 76 D30 0.05668 0.05295 0.000001000.00000 77 D31 0.05443 0.04622 0.000001000.00000 78 D32 0.00236 0.00325 0.000001000.00000 79 D33 0.00163 0.01400 0.000001000.00000 80 D34 0.01292 0.00119 0.000001000.00000 81 D35 -0.01017 0.00342 0.000001000.00000 82 D36 -0.01091 0.01417 0.000001000.00000 83 D37 0.00039 0.00135 0.000001000.00000 84 D38 0.00069 -0.01188 0.000001000.00000 85 D39 -0.00004 -0.00113 0.000001000.00000 86 D40 0.01125 -0.01395 0.000001000.00000 87 D41 -0.05419 -0.05132 0.000001000.00000 88 D42 -0.05238 -0.05451 0.000001000.00000 RFO step: Lambda0=5.008209363D-08 Lambda=-1.90689538D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02606872 RMS(Int)= 0.00029319 Iteration 2 RMS(Cart)= 0.00037638 RMS(Int)= 0.00008507 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61218 -0.00042 0.00000 0.00019 0.00018 2.61236 R2 2.02936 0.00001 0.00000 -0.00007 -0.00007 2.02930 R3 2.02955 -0.00001 0.00000 0.00068 0.00068 2.03022 R4 2.60993 -0.00075 0.00000 -0.00160 -0.00159 2.60834 R5 2.03411 -0.00062 0.00000 -0.00037 -0.00037 2.03374 R6 4.04026 0.00084 0.00000 -0.01144 -0.01144 4.02882 R7 2.02879 0.00003 0.00000 0.00046 0.00046 2.02925 R8 2.03035 -0.00003 0.00000 -0.00015 -0.00015 2.03020 R9 2.61261 -0.00047 0.00000 0.00114 0.00114 2.61375 R10 2.02999 0.00000 0.00000 0.00043 0.00043 2.03043 R11 2.02989 0.00000 0.00000 0.00009 0.00009 2.02998 R12 2.61248 -0.00071 0.00000 -0.00153 -0.00152 2.61096 R13 2.03534 -0.00048 0.00000 -0.00041 -0.00041 2.03493 R14 2.03049 -0.00003 0.00000 -0.00053 -0.00053 2.02996 R15 2.02962 0.00000 0.00000 0.00030 0.00030 2.02992 R16 4.03607 0.00075 0.00000 -0.01662 -0.01662 4.01944 A1 2.09222 -0.00007 0.00000 0.00446 0.00450 2.09672 A2 2.07238 -0.00016 0.00000 -0.00900 -0.00902 2.06336 A3 2.00292 0.00003 0.00000 -0.00194 -0.00199 2.00094 A4 2.10480 0.00149 0.00000 0.00336 0.00321 2.10801 A5 2.06373 -0.00082 0.00000 -0.00298 -0.00296 2.06077 A6 2.06579 -0.00097 0.00000 -0.00436 -0.00433 2.06146 A7 1.79468 0.00012 0.00000 0.00506 0.00479 1.79947 A8 2.10413 -0.00031 0.00000 -0.00583 -0.00582 2.09831 A9 2.05904 0.00038 0.00000 0.00535 0.00536 2.06440 A10 1.75590 0.00043 0.00000 0.00410 0.00426 1.76017 A11 1.60519 -0.00059 0.00000 0.00065 0.00067 1.60586 A12 2.00463 -0.00005 0.00000 -0.00439 -0.00442 2.00021 A13 1.80663 -0.00009 0.00000 0.00172 0.00144 1.80807 A14 1.58899 -0.00016 0.00000 0.01342 0.01350 1.60249 A15 1.77875 -0.00016 0.00000 -0.00397 -0.00383 1.77491 A16 2.07872 0.00027 0.00000 -0.00368 -0.00372 2.07500 A17 2.08072 -0.00008 0.00000 -0.00191 -0.00186 2.07885 A18 1.99926 0.00004 0.00000 0.00003 0.00000 1.99927 A19 2.12468 0.00117 0.00000 0.00382 0.00364 2.12832 A20 2.05005 -0.00075 0.00000 -0.00403 -0.00396 2.04610 A21 2.04747 -0.00047 0.00000 -0.00086 -0.00078 2.04669 A22 2.07265 0.00024 0.00000 0.00694 0.00698 2.07962 A23 2.08682 -0.00005 0.00000 -0.00294 -0.00290 2.08393 A24 2.00029 0.00002 0.00000 -0.00356 -0.00359 1.99669 A25 1.79994 0.00019 0.00000 0.00130 0.00100 1.80094 A26 1.76323 0.00041 0.00000 -0.00187 -0.00172 1.76151 A27 1.59357 -0.00024 0.00000 0.01318 0.01328 1.60685 A28 1.80358 -0.00015 0.00000 0.00694 0.00664 1.81022 A29 1.60329 -0.00025 0.00000 -0.00803 -0.00798 1.59530 A30 1.76559 0.00001 0.00000 -0.00017 -0.00001 1.76558 D1 3.08192 -0.00050 0.00000 0.01393 0.01383 3.09575 D2 0.27638 0.00068 0.00000 0.02803 0.02800 0.30438 D3 -0.58363 -0.00090 0.00000 -0.00025 -0.00023 -0.58386 D4 2.89402 0.00028 0.00000 0.01385 0.01394 2.90796 D5 -1.18160 0.00126 0.00000 0.02563 0.02573 -1.15587 D6 -3.11386 0.00079 0.00000 0.01959 0.01970 -3.09416 D7 0.55076 0.00076 0.00000 0.03100 0.03102 0.58178 D8 1.62356 0.00011 0.00000 0.01177 0.01180 1.63536 D9 -0.30870 -0.00037 0.00000 0.00574 0.00578 -0.30292 D10 -2.92726 -0.00039 0.00000 0.01714 0.01710 -2.91016 D11 0.06008 -0.00040 0.00000 -0.03848 -0.03848 0.02160 D12 2.15987 -0.00018 0.00000 -0.03816 -0.03815 2.12172 D13 -2.10965 -0.00020 0.00000 -0.03535 -0.03534 -2.14500 D14 2.24118 -0.00052 0.00000 -0.04124 -0.04123 2.19995 D15 -1.94221 -0.00031 0.00000 -0.04091 -0.04090 -1.98311 D16 0.07145 -0.00033 0.00000 -0.03810 -0.03810 0.03335 D17 -2.02189 -0.00065 0.00000 -0.04507 -0.04506 -2.06695 D18 0.07790 -0.00044 0.00000 -0.04474 -0.04473 0.03317 D19 2.09156 -0.00046 0.00000 -0.04194 -0.04193 2.04964 D20 1.09933 -0.00021 0.00000 0.00864 0.00854 1.10788 D21 -1.66419 0.00005 0.00000 0.01207 0.01205 -1.65214 D22 -0.62727 -0.00005 0.00000 -0.00717 -0.00716 -0.63443 D23 2.89240 0.00021 0.00000 -0.00373 -0.00366 2.88874 D24 3.05741 -0.00051 0.00000 0.00396 0.00387 3.06129 D25 0.29389 -0.00025 0.00000 0.00740 0.00737 0.30127 D26 0.60054 0.00003 0.00000 0.02598 0.02600 0.62654 D27 -3.08173 0.00045 0.00000 0.02581 0.02591 -3.05582 D28 -2.91860 -0.00029 0.00000 0.02190 0.02184 -2.89675 D29 -0.31768 0.00014 0.00000 0.02172 0.02175 -0.29593 D30 1.14236 -0.00112 0.00000 0.01324 0.01313 1.15549 D31 -1.66318 0.00006 0.00000 0.02734 0.02731 -1.63588 D32 0.02298 0.00031 0.00000 -0.04091 -0.04093 -0.01795 D33 -2.07413 0.00016 0.00000 -0.04701 -0.04700 -2.12113 D34 2.19258 0.00020 0.00000 -0.04144 -0.04146 2.15113 D35 -2.15013 0.00013 0.00000 -0.04556 -0.04556 -2.19569 D36 2.03594 -0.00002 0.00000 -0.05166 -0.05163 1.98431 D37 0.01947 0.00002 0.00000 -0.04609 -0.04609 -0.02662 D38 2.11640 0.00011 0.00000 -0.04634 -0.04635 2.07006 D39 0.01930 -0.00004 0.00000 -0.05244 -0.05242 -0.03312 D40 -1.99718 0.00000 0.00000 -0.04687 -0.04688 -2.04405 D41 -1.13923 0.00033 0.00000 0.02906 0.02916 -1.11007 D42 1.62483 0.00002 0.00000 0.02498 0.02501 1.64983 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.084175 0.001800 NO RMS Displacement 0.026041 0.001200 NO Predicted change in Energy=-1.002588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567003 -0.152825 -1.044442 2 6 0 -1.993075 -0.562810 0.144490 3 6 0 -0.872764 0.070570 0.643385 4 6 0 0.629692 -0.402008 -0.793471 5 6 0 -0.047651 -1.152763 -1.737208 6 6 0 -1.078841 -0.623696 -2.489354 7 1 0 -3.413013 -0.679513 -1.444490 8 1 0 -2.214567 -1.554795 0.498225 9 1 0 -0.012670 -2.223916 -1.632399 10 1 0 -1.023567 0.401518 -2.805273 11 1 0 -1.629212 -1.263727 -3.153680 12 1 0 -2.531891 0.892072 -1.291789 13 1 0 -0.408524 -0.282702 1.544936 14 1 0 -0.763118 1.124677 0.467218 15 1 0 0.814683 0.637532 -0.992447 16 1 0 1.373372 -0.878647 -0.182159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382404 0.000000 3 C 2.401897 1.380276 0.000000 4 C 3.216199 2.790078 2.131961 0.000000 5 C 2.797666 2.770110 2.800817 1.383136 0.000000 6 C 2.126998 2.788668 3.215358 2.417488 1.381661 7 H 1.073858 2.134174 3.372641 4.104180 3.411057 8 H 2.114131 1.076207 2.112656 3.329745 3.139158 9 H 3.340618 3.136656 3.344192 2.106128 1.076837 10 H 2.406245 3.251303 3.467781 2.725117 2.123432 11 H 2.561727 3.391402 4.095151 3.378726 2.126039 12 H 1.074348 2.114214 2.678146 3.452328 3.248261 13 H 3.373541 2.133193 1.073832 2.561304 3.414632 14 H 2.677896 2.112950 1.074336 2.420749 3.249326 15 H 3.473207 3.258367 2.417616 1.074456 2.122132 16 H 4.098403 3.396972 2.574425 1.074220 2.124294 6 7 8 9 10 6 C 0.000000 7 H 2.557972 0.000000 8 H 3.329031 2.444695 0.000000 9 H 2.105183 3.739361 3.136181 0.000000 10 H 1.074208 2.954625 4.019793 3.048024 0.000000 11 H 1.074187 2.538619 3.709956 2.418567 1.805889 12 H 2.417245 1.808196 3.048278 4.021427 2.192332 13 H 4.103792 4.256886 2.444507 3.744392 4.446432 14 H 3.449320 3.732515 3.047496 4.023013 3.361545 15 H 2.723391 4.451108 4.025513 3.046627 2.592529 16 H 3.376610 4.954051 3.713948 2.415380 3.776886 11 12 13 14 15 11 H 0.000000 12 H 2.988133 0.000000 13 H 4.952725 3.733067 0.000000 14 H 4.423290 2.505348 1.807741 0.000000 15 H 3.776021 3.369563 2.963340 2.203949 0.000000 16 H 4.241902 4.429199 2.552091 2.999931 1.807622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069304 1.198737 0.179262 2 6 0 -1.378127 -0.004100 -0.428071 3 6 0 -1.066507 -1.203159 0.180463 4 6 0 1.065449 -1.206832 0.177657 5 6 0 1.391881 0.004033 -0.405706 6 6 0 1.057660 1.210643 0.178569 7 1 0 -1.278213 2.125100 -0.322116 8 1 0 -1.554134 -0.004910 -1.489787 9 1 0 1.581938 0.005025 -1.465637 10 1 0 1.083838 1.298866 1.248828 11 1 0 1.260282 2.125188 -0.347196 12 1 0 -1.107972 1.251090 1.251637 13 1 0 -1.270903 -2.131779 -0.318537 14 1 0 -1.102840 -1.254252 1.252969 15 1 0 1.100751 -1.293608 1.248022 16 1 0 1.280933 -2.116662 -0.351232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5410485 3.7807669 2.3924764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1214903579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602627115 A.U. after 14 cycles Convg = 0.6670D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079206 -0.001196120 0.000619423 2 6 -0.002989714 0.002403325 0.001181813 3 6 0.000781755 -0.000504212 0.000654275 4 6 0.001180202 -0.000785659 -0.002755039 5 6 0.000901570 -0.000252241 0.000949742 6 6 -0.000123425 0.000394434 -0.001384109 7 1 0.000104847 -0.000454282 0.000378107 8 1 0.000560083 -0.000034598 -0.000578374 9 1 -0.000419971 0.000221716 0.000344352 10 1 0.000360310 0.000250784 0.000427563 11 1 0.000260896 -0.000031232 -0.000176770 12 1 -0.000143119 -0.000081584 -0.000575577 13 1 -0.000333819 -0.000603405 -0.000050472 14 1 0.000692085 0.000019208 -0.000026568 15 1 -0.000804183 0.000259827 0.000555859 16 1 -0.000106723 0.000394038 0.000435773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989714 RMS 0.000880537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001080695 RMS 0.000388197 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 16 17 18 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20880 0.00248 0.01220 0.01693 0.01756 Eigenvalues --- 0.02056 0.02312 0.02916 0.03099 0.04069 Eigenvalues --- 0.04307 0.04758 0.05313 0.05713 0.05843 Eigenvalues --- 0.06108 0.06230 0.06893 0.07213 0.07594 Eigenvalues --- 0.08129 0.09388 0.10518 0.12267 0.14578 Eigenvalues --- 0.17266 0.18007 0.25950 0.29905 0.36104 Eigenvalues --- 0.38051 0.38213 0.38236 0.38515 0.38755 Eigenvalues --- 0.38757 0.38934 0.38940 0.39248 0.41381 Eigenvalues --- 0.45787 0.487041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R9 R4 1 0.56924 -0.55874 0.23145 -0.23126 -0.22343 R1 D1 D29 D2 D27 1 0.22299 0.10988 -0.10672 0.10465 -0.10305 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06382 0.22299 0.00006 -0.20880 2 R2 0.00418 -0.00193 -0.00015 0.00248 3 R3 0.00347 -0.00283 -0.00073 0.01220 4 R4 -0.06380 -0.22343 0.00023 0.01693 5 R5 0.00000 0.00243 0.00021 0.01756 6 R6 0.57952 0.56924 0.00005 0.02056 7 R7 -0.00417 0.00155 0.00022 0.02312 8 R8 -0.00346 0.00356 0.00027 0.02916 9 R9 -0.06532 -0.23126 -0.00063 0.03099 10 R10 -0.00346 0.00295 0.00027 0.04069 11 R11 -0.00417 0.00180 0.00102 0.04307 12 R12 0.06543 0.23145 -0.00045 0.04758 13 R13 0.00000 0.00192 -0.00002 0.05313 14 R14 0.00347 -0.00324 -0.00021 0.05713 15 R15 0.00418 -0.00217 -0.00087 0.05843 16 R16 -0.57894 -0.55874 0.00002 0.06108 17 A1 -0.04527 -0.03678 0.00056 0.06230 18 A2 -0.02167 -0.03518 0.00023 0.06893 19 A3 -0.01892 0.00574 -0.00003 0.07213 20 A4 -0.00002 -0.00169 -0.00018 0.07594 21 A5 -0.01054 -0.00993 -0.00019 0.08129 22 A6 0.01062 0.01248 0.00026 0.09388 23 A7 -0.10752 -0.08836 0.00067 0.10518 24 A8 0.04503 0.04059 -0.00005 0.12267 25 A9 0.02141 0.03140 0.00029 0.14578 26 A10 -0.04482 -0.01294 0.00171 0.17266 27 A11 -0.01050 -0.02752 0.00068 0.18007 28 A12 0.01872 -0.00568 0.00191 0.25950 29 A13 -0.10915 -0.09516 -0.00005 0.29905 30 A14 -0.00804 -0.02357 -0.00003 0.36104 31 A15 -0.04696 -0.00929 -0.00005 0.38051 32 A16 0.02114 0.03558 0.00001 0.38213 33 A17 0.04833 0.03733 0.00001 0.38236 34 A18 0.01936 -0.00401 0.00004 0.38515 35 A19 0.00012 -0.00675 -0.00006 0.38755 36 A20 0.00953 0.00145 0.00005 0.38757 37 A21 -0.00958 0.00391 0.00012 0.38934 38 A22 -0.02038 -0.03575 0.00012 0.38940 39 A23 -0.04739 -0.03539 -0.00072 0.39248 40 A24 -0.01842 0.00681 0.00045 0.41381 41 A25 0.10708 0.08124 -0.00106 0.45787 42 A26 0.04502 0.01473 -0.00002 0.48704 43 A27 0.01100 0.03190 0.000001000.00000 44 A28 0.10874 0.09631 0.000001000.00000 45 A29 0.00799 0.02540 0.000001000.00000 46 A30 0.04655 0.00085 0.000001000.00000 47 D1 0.16724 0.10988 0.000001000.00000 48 D2 0.16496 0.10465 0.000001000.00000 49 D3 -0.01230 -0.02256 0.000001000.00000 50 D4 -0.01457 -0.02778 0.000001000.00000 51 D5 0.05528 0.03854 0.000001000.00000 52 D6 0.16674 0.09858 0.000001000.00000 53 D7 -0.01302 -0.03540 0.000001000.00000 54 D8 0.05342 0.03940 0.000001000.00000 55 D9 0.16489 0.09944 0.000001000.00000 56 D10 -0.01487 -0.03454 0.000001000.00000 57 D11 0.00051 -0.00185 0.000001000.00000 58 D12 0.00073 0.01130 0.000001000.00000 59 D13 0.01241 0.00017 0.000001000.00000 60 D14 -0.01113 0.00248 0.000001000.00000 61 D15 -0.01090 0.01564 0.000001000.00000 62 D16 0.00077 0.00450 0.000001000.00000 63 D17 -0.00017 -0.01134 0.000001000.00000 64 D18 0.00006 0.00181 0.000001000.00000 65 D19 0.01174 -0.00933 0.000001000.00000 66 D20 -0.05380 -0.04223 0.000001000.00000 67 D21 -0.05205 -0.03907 0.000001000.00000 68 D22 0.01426 0.03101 0.000001000.00000 69 D23 0.01602 0.03417 0.000001000.00000 70 D24 -0.16488 -0.10205 0.000001000.00000 71 D25 -0.16312 -0.09889 0.000001000.00000 72 D26 0.01390 0.02502 0.000001000.00000 73 D27 -0.16598 -0.10305 0.000001000.00000 74 D28 0.01610 0.02135 0.000001000.00000 75 D29 -0.16378 -0.10672 0.000001000.00000 76 D30 0.05613 0.05103 0.000001000.00000 77 D31 0.05385 0.04581 0.000001000.00000 78 D32 0.00066 0.00220 0.000001000.00000 79 D33 0.00083 0.01535 0.000001000.00000 80 D34 0.01230 0.00243 0.000001000.00000 81 D35 -0.01094 0.00423 0.000001000.00000 82 D36 -0.01077 0.01738 0.000001000.00000 83 D37 0.00070 0.00446 0.000001000.00000 84 D38 -0.00001 -0.01100 0.000001000.00000 85 D39 0.00015 0.00216 0.000001000.00000 86 D40 0.01163 -0.01076 0.000001000.00000 87 D41 -0.05464 -0.05155 0.000001000.00000 88 D42 -0.05244 -0.05522 0.000001000.00000 RFO step: Lambda0=1.980491345D-08 Lambda=-1.69158955D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01013959 RMS(Int)= 0.00007218 Iteration 2 RMS(Cart)= 0.00007444 RMS(Int)= 0.00002793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61236 -0.00047 0.00000 -0.00182 -0.00181 2.61055 R2 2.02930 0.00000 0.00000 0.00018 0.00018 2.02947 R3 2.03022 0.00005 0.00000 -0.00041 -0.00041 2.02981 R4 2.60834 0.00070 0.00000 0.00402 0.00402 2.61237 R5 2.03374 -0.00027 0.00000 0.00101 0.00101 2.03474 R6 4.02882 0.00080 0.00000 0.00044 0.00042 4.02925 R7 2.02925 0.00001 0.00000 0.00019 0.00019 2.02944 R8 2.03020 0.00009 0.00000 -0.00021 -0.00021 2.02999 R9 2.61375 -0.00083 0.00000 -0.00393 -0.00394 2.60981 R10 2.03043 0.00001 0.00000 -0.00018 -0.00018 2.03025 R11 2.02998 0.00000 0.00000 -0.00046 -0.00046 2.02952 R12 2.61096 0.00056 0.00000 0.00383 0.00383 2.61480 R13 2.03493 -0.00020 0.00000 0.00038 0.00038 2.03530 R14 2.02996 0.00013 0.00000 0.00059 0.00059 2.03055 R15 2.02992 -0.00001 0.00000 -0.00010 -0.00010 2.02982 R16 4.01944 0.00106 0.00000 0.00715 0.00717 4.02661 A1 2.09672 -0.00033 0.00000 -0.00419 -0.00419 2.09253 A2 2.06336 0.00026 0.00000 0.00911 0.00910 2.07246 A3 2.00094 0.00008 0.00000 -0.00026 -0.00029 2.00065 A4 2.10801 0.00058 0.00000 0.00239 0.00236 2.11036 A5 2.06077 -0.00040 0.00000 -0.00207 -0.00206 2.05871 A6 2.06146 -0.00043 0.00000 -0.00202 -0.00200 2.05946 A7 1.79947 0.00021 0.00000 0.00510 0.00504 1.80451 A8 2.09831 -0.00028 0.00000 -0.00789 -0.00789 2.09043 A9 2.06440 0.00025 0.00000 0.00498 0.00498 2.06939 A10 1.76017 0.00029 0.00000 0.00254 0.00259 1.76275 A11 1.60586 -0.00069 0.00000 -0.00492 -0.00491 1.60094 A12 2.00021 0.00012 0.00000 0.00171 0.00171 2.00192 A13 1.80807 0.00009 0.00000 -0.00215 -0.00220 1.80587 A14 1.60249 -0.00067 0.00000 -0.00973 -0.00972 1.59277 A15 1.77491 -0.00029 0.00000 -0.01090 -0.01083 1.76408 A16 2.07500 0.00041 0.00000 0.00181 0.00174 2.07674 A17 2.07885 0.00005 0.00000 0.01021 0.01016 2.08901 A18 1.99927 -0.00001 0.00000 -0.00046 -0.00061 1.99866 A19 2.12832 0.00053 0.00000 -0.00242 -0.00244 2.12588 A20 2.04610 -0.00023 0.00000 0.00280 0.00281 2.04891 A21 2.04669 -0.00031 0.00000 0.00000 0.00000 2.04669 A22 2.07962 -0.00003 0.00000 -0.00833 -0.00835 2.07128 A23 2.08393 -0.00021 0.00000 -0.00304 -0.00307 2.08086 A24 1.99669 0.00018 0.00000 0.00386 0.00378 2.00047 A25 1.80094 0.00034 0.00000 0.00062 0.00060 1.80154 A26 1.76151 0.00034 0.00000 -0.00307 -0.00306 1.75844 A27 1.60685 -0.00072 0.00000 -0.00629 -0.00627 1.60057 A28 1.81022 -0.00018 0.00000 -0.00076 -0.00078 1.80944 A29 1.59530 0.00005 0.00000 0.00655 0.00656 1.60186 A30 1.76558 0.00026 0.00000 0.00923 0.00925 1.77482 D1 3.09575 -0.00057 0.00000 -0.01012 -0.01013 3.08562 D2 0.30438 0.00031 0.00000 -0.00429 -0.00428 0.30009 D3 -0.58386 -0.00052 0.00000 -0.00068 -0.00067 -0.58453 D4 2.90796 0.00036 0.00000 0.00516 0.00518 2.91314 D5 -1.15587 0.00094 0.00000 0.01390 0.01391 -1.14196 D6 -3.09416 0.00055 0.00000 0.01082 0.01085 -3.08331 D7 0.58178 0.00032 0.00000 0.01270 0.01270 0.59448 D8 1.63536 0.00007 0.00000 0.00805 0.00805 1.64341 D9 -0.30292 -0.00032 0.00000 0.00497 0.00499 -0.29793 D10 -2.91016 -0.00054 0.00000 0.00684 0.00684 -2.90333 D11 0.02160 -0.00029 0.00000 -0.01823 -0.01824 0.00336 D12 2.12172 -0.00005 0.00000 -0.01963 -0.01966 2.10206 D13 -2.14500 -0.00025 0.00000 -0.02395 -0.02394 -2.16893 D14 2.19995 -0.00039 0.00000 -0.02384 -0.02384 2.17611 D15 -1.98311 -0.00015 0.00000 -0.02524 -0.02526 -2.00837 D16 0.03335 -0.00036 0.00000 -0.02956 -0.02953 0.00382 D17 -2.06695 -0.00039 0.00000 -0.02288 -0.02288 -2.08983 D18 0.03317 -0.00014 0.00000 -0.02428 -0.02430 0.00887 D19 2.04964 -0.00035 0.00000 -0.02859 -0.02857 2.02106 D20 1.10788 -0.00010 0.00000 0.01226 0.01224 1.12012 D21 -1.65214 0.00004 0.00000 0.01112 0.01112 -1.64103 D22 -0.63443 0.00050 0.00000 0.02454 0.02456 -0.60987 D23 2.88874 0.00064 0.00000 0.02340 0.02343 2.91217 D24 3.06129 -0.00037 0.00000 0.00216 0.00211 3.06339 D25 0.30127 -0.00024 0.00000 0.00102 0.00098 0.30225 D26 0.62654 -0.00004 0.00000 0.00289 0.00288 0.62941 D27 -3.05582 -0.00009 0.00000 -0.01113 -0.01111 -3.06693 D28 -2.89675 -0.00016 0.00000 0.00460 0.00458 -2.89217 D29 -0.29593 -0.00021 0.00000 -0.00942 -0.00941 -0.30533 D30 1.15549 -0.00108 0.00000 -0.00474 -0.00475 1.15074 D31 -1.63588 -0.00020 0.00000 0.00110 0.00110 -1.63478 D32 -0.01795 0.00019 0.00000 -0.00651 -0.00650 -0.02445 D33 -2.12113 0.00024 0.00000 0.00037 0.00039 -2.12074 D34 2.15113 0.00001 0.00000 -0.00621 -0.00622 2.14490 D35 -2.19569 0.00028 0.00000 -0.00086 -0.00085 -2.19654 D36 1.98431 0.00032 0.00000 0.00602 0.00604 1.99035 D37 -0.02662 0.00009 0.00000 -0.00056 -0.00057 -0.02719 D38 2.07006 0.00032 0.00000 0.00127 0.00127 2.07132 D39 -0.03312 0.00036 0.00000 0.00814 0.00816 -0.02497 D40 -2.04405 0.00013 0.00000 0.00157 0.00155 -2.04251 D41 -1.11007 0.00001 0.00000 -0.00164 -0.00163 -1.11170 D42 1.64983 -0.00011 0.00000 0.00008 0.00007 1.64990 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.041854 0.001800 NO RMS Displacement 0.010141 0.001200 NO Predicted change in Energy=-8.536556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568375 -0.146973 -1.042288 2 6 0 -1.997076 -0.558734 0.146182 3 6 0 -0.868335 0.064295 0.645003 4 6 0 0.629834 -0.397157 -0.800254 5 6 0 -0.047811 -1.154440 -1.735467 6 6 0 -1.080932 -0.627659 -2.490293 7 1 0 -3.414157 -0.675292 -1.440913 8 1 0 -2.224561 -1.550380 0.498682 9 1 0 -0.013772 -2.225239 -1.624843 10 1 0 -1.015080 0.395626 -2.811459 11 1 0 -1.625212 -1.271411 -3.155954 12 1 0 -2.529013 0.894879 -1.300650 13 1 0 -0.408008 -0.304850 1.542313 14 1 0 -0.748548 1.119019 0.480182 15 1 0 0.795660 0.646075 -0.996267 16 1 0 1.377237 -0.858793 -0.182434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.404520 1.382405 0.000000 4 C 3.217096 2.796873 2.132185 0.000000 5 C 2.801559 2.774005 2.797358 1.381052 0.000000 6 C 2.130790 2.791965 3.217775 2.415799 1.383690 7 H 1.073951 2.130862 3.373313 4.103860 3.413009 8 H 2.112427 1.076739 2.113748 3.341366 3.144270 9 H 3.344332 3.138035 3.335333 2.106196 1.077037 10 H 2.416010 3.259257 3.475405 2.716466 2.120394 11 H 2.573228 3.398572 4.099298 3.376222 2.125949 12 H 1.074130 2.118789 2.689477 3.449357 3.247327 13 H 3.372280 2.130441 1.073934 2.563836 3.405201 14 H 2.689316 2.117837 1.074225 2.416245 3.250961 15 H 3.456555 3.249019 2.408550 1.074361 2.121253 16 H 4.100475 3.403529 2.565022 1.073975 2.128399 6 7 8 9 10 6 C 0.000000 7 H 2.558790 0.000000 8 H 3.330657 2.437816 0.000000 9 H 2.107153 3.741495 3.138851 0.000000 10 H 1.074521 2.963247 4.025769 3.046245 0.000000 11 H 1.074133 2.548931 3.713948 2.418847 1.808300 12 H 2.414603 1.807924 3.051160 4.020780 2.196312 13 H 4.101091 4.251329 2.437288 3.724809 4.451352 14 H 3.461948 3.743746 3.050352 4.019340 3.380715 15 H 2.715899 4.434668 4.022564 3.048727 2.576126 16 H 3.379679 4.957308 3.730303 2.425413 3.769419 11 12 13 14 15 11 H 0.000000 12 H 2.991959 0.000000 13 H 4.948691 3.744389 0.000000 14 H 4.438939 2.528173 1.808727 0.000000 15 H 3.768504 3.347835 2.966052 2.188185 0.000000 16 H 4.245795 4.425445 2.543365 2.978215 1.806982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070131 -1.199560 0.185237 2 6 0 1.383214 0.000340 -0.423539 3 6 0 1.065054 1.204935 0.175433 4 6 0 -1.067120 1.204989 0.182418 5 6 0 -1.390756 -0.000019 -0.409628 6 6 0 -1.060595 -1.210783 0.173162 7 1 0 1.278206 -2.125307 -0.317823 8 1 0 1.563900 -0.004216 -1.485000 9 1 0 -1.574910 0.002874 -1.470801 10 1 0 -1.099595 -1.295402 1.243635 11 1 0 -1.270442 -2.121874 -0.355647 12 1 0 1.096339 -1.257061 1.257507 13 1 0 1.268281 2.125962 -0.338124 14 1 0 1.100943 1.271085 1.247019 15 1 0 -1.087211 1.280674 1.253922 16 1 0 -1.275078 2.123859 -0.333192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396517 3.7745420 2.3896180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0351339209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602711797 A.U. after 14 cycles Convg = 0.6686D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221590 -0.001847134 -0.001343537 2 6 -0.000294435 0.003075111 0.001732552 3 6 -0.001366777 -0.001684099 0.000990969 4 6 0.000722819 0.000479740 -0.000542070 5 6 -0.000668158 -0.000601612 -0.000387228 6 6 0.002260164 -0.000143665 -0.000481948 7 1 -0.000112897 -0.000097290 0.000307979 8 1 0.000626239 0.000363186 -0.000625451 9 1 -0.000078986 0.000411973 0.000270642 10 1 -0.000601342 0.000127291 0.000386098 11 1 -0.000429010 0.000281730 0.000081683 12 1 -0.000066875 0.000100381 0.000166007 13 1 -0.000019274 -0.000081704 0.000023902 14 1 0.000313013 -0.000080289 -0.000060537 15 1 -0.000115314 -0.000061735 -0.000308165 16 1 0.000052424 -0.000241883 -0.000210895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075111 RMS 0.000833133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001229762 RMS 0.000350885 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 16 17 18 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20932 -0.00058 0.00735 0.01672 0.01751 Eigenvalues --- 0.02078 0.02314 0.02956 0.03574 0.04122 Eigenvalues --- 0.04305 0.04717 0.05313 0.05715 0.05917 Eigenvalues --- 0.06129 0.06304 0.06892 0.07244 0.07609 Eigenvalues --- 0.08148 0.09421 0.10444 0.12259 0.14479 Eigenvalues --- 0.16507 0.17982 0.24759 0.29908 0.36106 Eigenvalues --- 0.38051 0.38213 0.38236 0.38511 0.38748 Eigenvalues --- 0.38758 0.38924 0.38937 0.39024 0.41377 Eigenvalues --- 0.45917 0.485771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R4 1 0.57270 -0.55303 -0.23170 0.23055 -0.22415 R1 D29 D1 D27 D2 1 0.22297 -0.10795 0.10572 -0.10560 0.10311 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06404 0.22297 0.00069 -0.20932 2 R2 0.00418 -0.00184 -0.00037 -0.00058 3 R3 0.00347 -0.00290 0.00095 0.00735 4 R4 -0.06414 -0.22415 0.00012 0.01672 5 R5 0.00000 0.00196 0.00014 0.01751 6 R6 0.57962 0.57270 0.00002 0.02078 7 R7 -0.00417 0.00164 0.00008 0.02314 8 R8 -0.00346 0.00336 0.00011 0.02956 9 R9 -0.06497 -0.23170 0.00088 0.03574 10 R10 -0.00346 0.00281 -0.00021 0.04122 11 R11 -0.00417 0.00163 -0.00003 0.04305 12 R12 0.06519 0.23055 0.00054 0.04717 13 R13 0.00000 0.00141 -0.00034 0.05313 14 R14 0.00347 -0.00314 0.00023 0.05715 15 R15 0.00418 -0.00227 0.00023 0.05917 16 R16 -0.57902 -0.55303 -0.00023 0.06129 17 A1 -0.04508 -0.03893 -0.00027 0.06304 18 A2 -0.02076 -0.03160 0.00006 0.06892 19 A3 -0.01830 0.00612 -0.00035 0.07244 20 A4 0.00051 0.00235 0.00012 0.07609 21 A5 -0.01058 -0.01210 0.00008 0.08148 22 A6 0.01013 0.00996 -0.00017 0.09421 23 A7 -0.10794 -0.08731 0.00016 0.10444 24 A8 0.04555 0.03828 0.00010 0.12259 25 A9 0.02141 0.03424 0.00153 0.14479 26 A10 -0.04541 -0.01136 0.00090 0.16507 27 A11 -0.00989 -0.03119 0.00027 0.17982 28 A12 0.01870 -0.00537 0.00147 0.24759 29 A13 -0.10873 -0.09528 0.00006 0.29908 30 A14 -0.00805 -0.02616 -0.00023 0.36106 31 A15 -0.04617 -0.01173 0.00000 0.38051 32 A16 0.01976 0.03445 0.00005 0.38213 33 A17 0.04678 0.03845 0.00004 0.38236 34 A18 0.01812 -0.00434 -0.00016 0.38511 35 A19 -0.00045 -0.00737 -0.00024 0.38748 36 A20 0.00994 0.00187 -0.00001 0.38758 37 A21 -0.00942 0.00452 0.00032 0.38924 38 A22 -0.02154 -0.03905 -0.00008 0.38937 39 A23 -0.04804 -0.03494 -0.00077 0.39024 40 A24 -0.01944 0.00703 -0.00002 0.41377 41 A25 0.10730 0.08222 0.00094 0.45917 42 A26 0.04558 0.01546 -0.00071 0.48577 43 A27 0.00993 0.02900 0.000001000.00000 44 A28 0.10849 0.09512 0.000001000.00000 45 A29 0.00905 0.02670 0.000001000.00000 46 A30 0.04666 0.00242 0.000001000.00000 47 D1 0.16700 0.10572 0.000001000.00000 48 D2 0.16481 0.10311 0.000001000.00000 49 D3 -0.01297 -0.02611 0.000001000.00000 50 D4 -0.01516 -0.02872 0.000001000.00000 51 D5 0.05520 0.04498 0.000001000.00000 52 D6 0.16632 0.10253 0.000001000.00000 53 D7 -0.01329 -0.03230 0.000001000.00000 54 D8 0.05331 0.04324 0.000001000.00000 55 D9 0.16442 0.10078 0.000001000.00000 56 D10 -0.01519 -0.03405 0.000001000.00000 57 D11 0.00072 -0.00839 0.000001000.00000 58 D12 0.00102 0.00417 0.000001000.00000 59 D13 0.01238 -0.00758 0.000001000.00000 60 D14 -0.01134 -0.00584 0.000001000.00000 61 D15 -0.01104 0.00672 0.000001000.00000 62 D16 0.00032 -0.00503 0.000001000.00000 63 D17 -0.00015 -0.01996 0.000001000.00000 64 D18 0.00014 -0.00740 0.000001000.00000 65 D19 0.01150 -0.01915 0.000001000.00000 66 D20 -0.05376 -0.03803 0.000001000.00000 67 D21 -0.05203 -0.03623 0.000001000.00000 68 D22 0.01447 0.03881 0.000001000.00000 69 D23 0.01620 0.04062 0.000001000.00000 70 D24 -0.16562 -0.10145 0.000001000.00000 71 D25 -0.16389 -0.09964 0.000001000.00000 72 D26 0.01319 0.02231 0.000001000.00000 73 D27 -0.16577 -0.10560 0.000001000.00000 74 D28 0.01546 0.01997 0.000001000.00000 75 D29 -0.16351 -0.10795 0.000001000.00000 76 D30 0.05582 0.04684 0.000001000.00000 77 D31 0.05362 0.04422 0.000001000.00000 78 D32 -0.00008 0.00173 0.000001000.00000 79 D33 0.00050 0.01769 0.000001000.00000 80 D34 0.01207 0.00360 0.000001000.00000 81 D35 -0.01145 0.00592 0.000001000.00000 82 D36 -0.01087 0.02188 0.000001000.00000 83 D37 0.00070 0.00779 0.000001000.00000 84 D38 -0.00054 -0.00878 0.000001000.00000 85 D39 0.00004 0.00718 0.000001000.00000 86 D40 0.01161 -0.00691 0.000001000.00000 87 D41 -0.05498 -0.05290 0.000001000.00000 88 D42 -0.05271 -0.05524 0.000001000.00000 RFO step: Lambda0=2.275970483D-06 Lambda=-8.00659011D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08613913 RMS(Int)= 0.00742728 Iteration 2 RMS(Cart)= 0.00723874 RMS(Int)= 0.00113046 Iteration 3 RMS(Cart)= 0.00005696 RMS(Int)= 0.00112890 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00033 0.00000 0.00206 0.00224 2.61279 R2 2.02947 0.00002 0.00000 0.00047 0.00047 2.02995 R3 2.02981 0.00005 0.00000 0.00169 0.00169 2.03150 R4 2.61237 -0.00109 0.00000 -0.01014 -0.01039 2.60198 R5 2.03474 -0.00067 0.00000 -0.00196 -0.00196 2.03278 R6 4.02925 0.00123 0.00000 0.02241 0.02197 4.05121 R7 2.02944 0.00004 0.00000 0.00108 0.00108 2.03052 R8 2.02999 -0.00003 0.00000 -0.00217 -0.00217 2.02782 R9 2.60981 0.00000 0.00000 0.01071 0.01079 2.62060 R10 2.03025 -0.00002 0.00000 0.00140 0.00140 2.03165 R11 2.02952 0.00002 0.00000 -0.00096 -0.00096 2.02856 R12 2.61480 -0.00061 0.00000 -0.01255 -0.01250 2.60229 R13 2.03530 -0.00038 0.00000 -0.00137 -0.00137 2.03394 R14 2.03055 -0.00003 0.00000 -0.00165 -0.00165 2.02890 R15 2.02982 0.00000 0.00000 -0.00077 -0.00077 2.02905 R16 4.02661 0.00032 0.00000 0.02409 0.02450 4.05110 A1 2.09253 0.00007 0.00000 -0.01919 -0.01913 2.07340 A2 2.07246 -0.00034 0.00000 -0.00171 -0.00153 2.07093 A3 2.00065 0.00010 0.00000 0.00748 0.00707 2.00772 A4 2.11036 0.00106 0.00000 0.04113 0.03936 2.14972 A5 2.05871 -0.00060 0.00000 -0.02697 -0.02603 2.03268 A6 2.05946 -0.00062 0.00000 -0.02129 -0.02085 2.03861 A7 1.80451 -0.00021 0.00000 0.00035 -0.00461 1.79989 A8 2.09043 0.00008 0.00000 -0.02134 -0.02056 2.06987 A9 2.06939 0.00006 0.00000 0.04161 0.04184 2.11123 A10 1.76275 0.00035 0.00000 0.00969 0.01157 1.77432 A11 1.60094 -0.00038 0.00000 -0.03234 -0.03022 1.57072 A12 2.00192 -0.00002 0.00000 -0.00826 -0.00868 1.99324 A13 1.80587 0.00000 0.00000 -0.00246 -0.00675 1.79912 A14 1.59277 0.00012 0.00000 0.05306 0.05455 1.64732 A15 1.76408 0.00015 0.00000 0.00867 0.01067 1.77475 A16 2.07674 0.00001 0.00000 -0.05492 -0.05500 2.02174 A17 2.08901 -0.00029 0.00000 0.00609 0.00657 2.09558 A18 1.99866 0.00016 0.00000 0.01925 0.01766 2.01632 A19 2.12588 0.00044 0.00000 -0.01886 -0.02085 2.10503 A20 2.04891 -0.00039 0.00000 0.00495 0.00570 2.05461 A21 2.04669 -0.00006 0.00000 0.01412 0.01501 2.06170 A22 2.07128 0.00049 0.00000 0.01861 0.01771 2.08899 A23 2.08086 0.00000 0.00000 0.02370 0.02375 2.10462 A24 2.00047 -0.00011 0.00000 -0.00623 -0.00786 1.99261 A25 1.80154 0.00014 0.00000 -0.00836 -0.01037 1.79117 A26 1.75844 0.00024 0.00000 -0.00058 0.00088 1.75932 A27 1.60057 -0.00006 0.00000 0.03941 0.03911 1.63968 A28 1.80944 -0.00005 0.00000 0.00524 0.00298 1.81242 A29 1.60186 -0.00044 0.00000 -0.06787 -0.06753 1.53433 A30 1.77482 -0.00023 0.00000 -0.00975 -0.00827 1.76655 D1 3.08562 -0.00015 0.00000 0.01649 0.01534 3.10096 D2 0.30009 0.00047 0.00000 0.04360 0.04334 0.34343 D3 -0.58453 -0.00047 0.00000 -0.00911 -0.00968 -0.59420 D4 2.91314 0.00015 0.00000 0.01799 0.01832 2.93146 D5 -1.14196 0.00078 0.00000 0.10240 0.10290 -1.03907 D6 -3.08331 0.00046 0.00000 0.10025 0.10143 -2.98187 D7 0.59448 0.00023 0.00000 0.07808 0.07753 0.67202 D8 1.64341 0.00017 0.00000 0.07417 0.07384 1.71726 D9 -0.29793 -0.00016 0.00000 0.07202 0.07238 -0.22555 D10 -2.90333 -0.00039 0.00000 0.04985 0.04848 -2.85485 D11 0.00336 -0.00029 0.00000 -0.17561 -0.17541 -0.17205 D12 2.10206 -0.00025 0.00000 -0.21783 -0.21792 1.88414 D13 -2.16893 -0.00004 0.00000 -0.18503 -0.18447 -2.35341 D14 2.17611 -0.00014 0.00000 -0.19491 -0.19508 1.98103 D15 -2.00837 -0.00010 0.00000 -0.23712 -0.23759 -2.24596 D16 0.00382 0.00011 0.00000 -0.20433 -0.20414 -0.20032 D17 -2.08983 -0.00021 0.00000 -0.20960 -0.20961 -2.29943 D18 0.00887 -0.00017 0.00000 -0.25181 -0.25212 -0.24324 D19 2.02106 0.00005 0.00000 -0.21902 -0.21867 1.80240 D20 1.12012 0.00003 0.00000 0.09445 0.09334 1.21346 D21 -1.64103 0.00007 0.00000 0.09054 0.09026 -1.55077 D22 -0.60987 -0.00012 0.00000 0.05097 0.05146 -0.55841 D23 2.91217 -0.00007 0.00000 0.04706 0.04838 2.96055 D24 3.06339 0.00008 0.00000 0.10645 0.10504 -3.11475 D25 0.30225 0.00013 0.00000 0.10255 0.10197 0.40422 D26 0.62941 -0.00035 0.00000 -0.03173 -0.03169 0.59772 D27 -3.06693 0.00036 0.00000 0.03642 0.03759 -3.02934 D28 -2.89217 -0.00046 0.00000 -0.02972 -0.03056 -2.92273 D29 -0.30533 0.00025 0.00000 0.03844 0.03872 -0.26661 D30 1.15074 -0.00057 0.00000 0.03213 0.03006 1.18081 D31 -1.63478 0.00005 0.00000 0.05924 0.05806 -1.57672 D32 -0.02445 0.00057 0.00000 -0.09368 -0.09366 -0.11811 D33 -2.12074 0.00019 0.00000 -0.09373 -0.09348 -2.21422 D34 2.14490 0.00044 0.00000 -0.06943 -0.06966 2.07524 D35 -2.19654 0.00034 0.00000 -0.06907 -0.06910 -2.26565 D36 1.99035 -0.00003 0.00000 -0.06912 -0.06892 1.92144 D37 -0.02719 0.00022 0.00000 -0.04482 -0.04510 -0.07229 D38 2.07132 0.00022 0.00000 -0.08551 -0.08572 1.98560 D39 -0.02497 -0.00015 0.00000 -0.08557 -0.08554 -0.11051 D40 -2.04251 0.00010 0.00000 -0.06126 -0.06172 -2.10423 D41 -1.11170 0.00004 0.00000 0.03954 0.04118 -1.07052 D42 1.64990 -0.00008 0.00000 0.04156 0.04231 1.69221 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.334480 0.001800 NO RMS Displacement 0.089592 0.001200 NO Predicted change in Energy=-5.498972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546820 -0.087024 -1.066964 2 6 0 -2.012224 -0.526551 0.129984 3 6 0 -0.873064 0.008953 0.688037 4 6 0 0.614007 -0.333464 -0.817716 5 6 0 -0.034081 -1.169384 -1.714557 6 6 0 -1.066881 -0.696602 -2.493101 7 1 0 -3.417573 -0.580548 -1.457006 8 1 0 -2.283020 -1.520476 0.439689 9 1 0 0.029314 -2.230450 -1.545531 10 1 0 -1.045923 0.317223 -2.845863 11 1 0 -1.635544 -1.365475 -3.111261 12 1 0 -2.464835 0.955479 -1.316257 13 1 0 -0.437584 -0.481849 1.538936 14 1 0 -0.678109 1.063111 0.640735 15 1 0 0.680019 0.700532 -1.104672 16 1 0 1.434170 -0.704508 -0.232913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382629 0.000000 3 C 2.427077 1.376907 0.000000 4 C 3.180203 2.798661 2.143810 0.000000 5 C 2.811537 2.780039 2.804430 1.386761 0.000000 6 C 2.143752 2.793415 3.264202 2.400869 1.377073 7 H 1.074201 2.120486 3.379829 4.089423 3.443992 8 H 2.096278 1.075703 2.094948 3.373845 3.133970 9 H 3.385228 3.143008 3.289078 2.114270 1.076313 10 H 2.362327 3.240580 3.551529 2.700397 2.124542 11 H 2.577598 3.369176 4.111580 3.374297 2.133991 12 H 1.075026 2.119642 2.728890 3.374787 3.253038 13 H 3.375719 2.113441 1.074504 2.584893 3.349737 14 H 2.780491 2.137230 1.073077 2.397303 3.308505 15 H 3.321771 3.205975 2.470658 1.075104 2.092483 16 H 4.114027 3.470013 2.584667 1.073469 2.137087 6 7 8 9 10 6 C 0.000000 7 H 2.571520 0.000000 8 H 3.280095 2.401692 0.000000 9 H 2.110029 3.822439 3.129225 0.000000 10 H 1.073649 2.891304 3.962625 3.055755 0.000000 11 H 1.073727 2.555052 3.612823 2.443654 1.802654 12 H 2.463455 1.812981 3.040848 4.052590 2.181829 13 H 4.086497 4.226789 2.385943 3.576246 4.498339 14 H 3.615061 3.821884 3.048128 4.015937 3.584411 15 H 2.632752 4.307617 4.012173 3.034540 2.481441 16 H 3.371020 5.005315 3.864674 2.454605 3.744637 11 12 13 14 15 11 H 0.000000 12 H 3.049031 0.000000 13 H 4.882646 3.785206 0.000000 14 H 4.570797 2.652130 1.803197 0.000000 15 H 3.695486 3.162258 3.104147 2.241076 0.000000 16 H 4.259685 4.373949 2.586985 2.889543 1.817373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963790 1.270919 0.241931 2 6 0 -1.383290 0.119964 -0.399149 3 6 0 -1.172095 -1.143382 0.106051 4 6 0 0.963638 -1.258628 0.251939 5 6 0 1.386044 -0.122678 -0.422076 6 6 0 1.171204 1.129050 0.110230 7 1 0 -1.132287 2.219058 -0.234042 8 1 0 -1.554355 0.196456 -1.458405 9 1 0 1.549340 -0.201694 -1.482991 10 1 0 1.206757 1.267692 1.174296 11 1 0 1.404583 2.010962 -0.456034 12 1 0 -0.970263 1.293923 1.316691 13 1 0 -1.393205 -1.990144 -0.517376 14 1 0 -1.254387 -1.338170 1.158087 15 1 0 0.976068 -1.198385 1.325282 16 1 0 1.157484 -2.231168 -0.159067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380080 3.7535073 2.3830558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8600608468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601082704 A.U. after 14 cycles Convg = 0.7970D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002522930 -0.000786201 0.008407671 2 6 -0.006165352 -0.002338527 -0.004518972 3 6 0.009888828 0.001813896 -0.000750059 4 6 -0.001409608 -0.003906011 -0.007488501 5 6 0.002455571 0.000594286 0.004431969 6 6 -0.006246322 0.003685029 -0.001020135 7 1 0.000485260 0.000481232 -0.001476953 8 1 0.000072900 -0.001033850 0.000135594 9 1 0.000474468 0.000007746 -0.001173428 10 1 0.003174961 -0.000481631 -0.001297330 11 1 0.001246905 -0.001223272 0.000061665 12 1 0.001165300 -0.000879503 -0.001907151 13 1 -0.000528445 0.001143817 0.000916875 14 1 -0.001837659 0.000996089 -0.001437547 15 1 0.001125723 0.001613825 0.004873158 16 1 -0.001379599 0.000313075 0.002243145 ------------------------------------------------------------------- Cartesian Forces: Max 0.009888828 RMS 0.003115410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006230339 RMS 0.001336602 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 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20890 0.00164 0.00944 0.01676 0.01749 Eigenvalues --- 0.02082 0.02316 0.02988 0.03731 0.04132 Eigenvalues --- 0.04414 0.04790 0.05366 0.05725 0.05980 Eigenvalues --- 0.06134 0.06341 0.06920 0.07236 0.07608 Eigenvalues --- 0.08174 0.09412 0.10440 0.12220 0.14448 Eigenvalues --- 0.16441 0.17890 0.24822 0.29907 0.36102 Eigenvalues --- 0.38051 0.38215 0.38235 0.38511 0.38745 Eigenvalues --- 0.38758 0.38924 0.38938 0.39026 0.41297 Eigenvalues --- 0.46094 0.485291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.57173 -0.55352 -0.23131 0.22973 0.22422 R4 D29 D27 D24 D1 1 -0.22396 -0.11106 -0.10885 -0.10435 0.10340 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06443 0.22422 -0.00294 -0.20890 2 R2 0.00416 -0.00188 0.00123 0.00164 3 R3 0.00345 -0.00300 0.00271 0.00944 4 R4 -0.06623 -0.22396 -0.00009 0.01676 5 R5 0.00000 0.00217 0.00034 0.01749 6 R6 0.57888 0.57173 0.00020 0.02082 7 R7 -0.00419 0.00162 0.00019 0.02316 8 R8 -0.00348 0.00352 -0.00138 0.02988 9 R9 -0.06300 -0.23131 -0.00351 0.03731 10 R10 -0.00347 0.00280 -0.00031 0.04132 11 R11 -0.00419 0.00166 0.00387 0.04414 12 R12 0.06479 0.22973 -0.00400 0.04790 13 R13 0.00000 0.00133 0.00158 0.05366 14 R14 0.00345 -0.00309 -0.00123 0.05725 15 R15 0.00416 -0.00224 -0.00324 0.05980 16 R16 -0.58028 -0.55352 0.00026 0.06134 17 A1 -0.04853 -0.04173 0.00295 0.06341 18 A2 -0.02071 -0.03123 0.00205 0.06920 19 A3 -0.02036 0.00455 0.00088 0.07236 20 A4 0.00826 0.00853 -0.00047 0.07608 21 A5 -0.01357 -0.01383 -0.00202 0.08174 22 A6 0.00526 0.00598 0.00090 0.09412 23 A7 -0.10748 -0.08673 0.00144 0.10440 24 A8 0.04340 0.03761 -0.00015 0.12220 25 A9 0.02049 0.03139 -0.00110 0.14448 26 A10 -0.04734 -0.01349 0.00072 0.16441 27 A11 -0.00677 -0.02644 -0.00089 0.17890 28 A12 0.01668 -0.00637 -0.00095 0.24822 29 A13 -0.10823 -0.09635 0.00077 0.29907 30 A14 -0.01221 -0.03206 0.00070 0.36102 31 A15 -0.04666 -0.01180 -0.00013 0.38051 32 A16 0.02281 0.03996 -0.00062 0.38215 33 A17 0.05070 0.04143 0.00010 0.38235 34 A18 0.02263 -0.00175 0.00032 0.38511 35 A19 -0.00843 -0.01445 0.00028 0.38745 36 A20 0.01412 0.00614 0.00022 0.38758 37 A21 -0.00591 0.00706 0.00006 0.38924 38 A22 -0.01822 -0.03712 -0.00050 0.38938 39 A23 -0.04238 -0.03053 0.00049 0.39026 40 A24 -0.01504 0.01007 0.00172 0.41297 41 A25 0.11001 0.08633 -0.00644 0.46094 42 A26 0.04918 0.01703 0.00296 0.48529 43 A27 0.00639 0.02437 0.000001000.00000 44 A28 0.10641 0.09046 0.000001000.00000 45 A29 0.00945 0.03065 0.000001000.00000 46 A30 0.04335 0.00135 0.000001000.00000 47 D1 0.16353 0.10340 0.000001000.00000 48 D2 0.16285 0.10043 0.000001000.00000 49 D3 -0.01566 -0.02716 0.000001000.00000 50 D4 -0.01635 -0.03013 0.000001000.00000 51 D5 0.05650 0.04132 0.000001000.00000 52 D6 0.16728 0.09913 0.000001000.00000 53 D7 -0.01379 -0.03601 0.000001000.00000 54 D8 0.05337 0.04029 0.000001000.00000 55 D9 0.16415 0.09810 0.000001000.00000 56 D10 -0.01692 -0.03705 0.000001000.00000 57 D11 0.00515 -0.00165 0.000001000.00000 58 D12 0.00269 0.01034 0.000001000.00000 59 D13 0.01391 -0.00248 0.000001000.00000 60 D14 -0.00973 -0.00054 0.000001000.00000 61 D15 -0.01218 0.01144 0.000001000.00000 62 D16 -0.00097 -0.00137 0.000001000.00000 63 D17 0.00135 -0.01436 0.000001000.00000 64 D18 -0.00111 -0.00238 0.000001000.00000 65 D19 0.01011 -0.01519 0.000001000.00000 66 D20 -0.05365 -0.04043 0.000001000.00000 67 D21 -0.05186 -0.03845 0.000001000.00000 68 D22 0.01147 0.03555 0.000001000.00000 69 D23 0.01326 0.03752 0.000001000.00000 70 D24 -0.16529 -0.10435 0.000001000.00000 71 D25 -0.16350 -0.10238 0.000001000.00000 72 D26 0.01380 0.02345 0.000001000.00000 73 D27 -0.16756 -0.10885 0.000001000.00000 74 D28 0.01622 0.02125 0.000001000.00000 75 D29 -0.16514 -0.11106 0.000001000.00000 76 D30 0.05136 0.04334 0.000001000.00000 77 D31 0.05068 0.04037 0.000001000.00000 78 D32 -0.00850 -0.00326 0.000001000.00000 79 D33 -0.00285 0.01796 0.000001000.00000 80 D34 0.00847 0.00145 0.000001000.00000 81 D35 -0.01588 0.00335 0.000001000.00000 82 D36 -0.01024 0.02457 0.000001000.00000 83 D37 0.00108 0.00806 0.000001000.00000 84 D38 -0.00490 -0.01030 0.000001000.00000 85 D39 0.00075 0.01092 0.000001000.00000 86 D40 0.01207 -0.00559 0.000001000.00000 87 D41 -0.05546 -0.05577 0.000001000.00000 88 D42 -0.05304 -0.05798 0.000001000.00000 RFO step: Lambda0=4.131616121D-05 Lambda=-2.63731143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04525894 RMS(Int)= 0.00120080 Iteration 2 RMS(Cart)= 0.00140157 RMS(Int)= 0.00038567 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00038567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61279 -0.00318 0.00000 -0.00485 -0.00477 2.60802 R2 2.02995 -0.00008 0.00000 -0.00062 -0.00062 2.02933 R3 2.03150 -0.00032 0.00000 -0.00130 -0.00130 2.03020 R4 2.60198 0.00623 0.00000 0.01162 0.01156 2.61353 R5 2.03278 0.00098 0.00000 0.00185 0.00185 2.03464 R6 4.05121 -0.00264 0.00000 -0.00864 -0.00876 4.04246 R7 2.03052 -0.00001 0.00000 -0.00050 -0.00050 2.03001 R8 2.02782 0.00071 0.00000 0.00199 0.00199 2.02981 R9 2.62060 -0.00220 0.00000 -0.01257 -0.01256 2.60804 R10 2.03165 0.00032 0.00000 -0.00089 -0.00089 2.03076 R11 2.02856 0.00006 0.00000 0.00049 0.00049 2.02905 R12 2.60229 0.00300 0.00000 0.01228 0.01226 2.61455 R13 2.03394 -0.00016 0.00000 -0.00012 -0.00012 2.03382 R14 2.02890 0.00003 0.00000 0.00101 0.00101 2.02992 R15 2.02905 0.00007 0.00000 0.00055 0.00055 2.02960 R16 4.05110 0.00148 0.00000 -0.01229 -0.01218 4.03892 A1 2.07340 0.00070 0.00000 0.01966 0.01956 2.09296 A2 2.07093 0.00084 0.00000 0.00286 0.00280 2.07373 A3 2.00772 -0.00038 0.00000 -0.00595 -0.00636 2.00136 A4 2.14972 -0.00110 0.00000 -0.02324 -0.02361 2.12611 A5 2.03268 0.00087 0.00000 0.01798 0.01820 2.05088 A6 2.03861 0.00017 0.00000 0.00951 0.00957 2.04818 A7 1.79989 0.00070 0.00000 0.00854 0.00729 1.80718 A8 2.06987 -0.00047 0.00000 0.00582 0.00592 2.07579 A9 2.11123 -0.00064 0.00000 -0.02725 -0.02732 2.08391 A10 1.77432 0.00010 0.00000 0.00230 0.00271 1.77703 A11 1.57072 0.00049 0.00000 0.01571 0.01640 1.58712 A12 1.99324 0.00050 0.00000 0.00793 0.00765 2.00090 A13 1.79912 0.00039 0.00000 0.00172 0.00077 1.79989 A14 1.64732 -0.00252 0.00000 -0.04751 -0.04693 1.60038 A15 1.77475 -0.00154 0.00000 -0.02062 -0.02009 1.75467 A16 2.02174 0.00222 0.00000 0.04497 0.04454 2.06628 A17 2.09558 0.00089 0.00000 0.00521 0.00491 2.10049 A18 2.01632 -0.00111 0.00000 -0.01331 -0.01495 2.00137 A19 2.10503 -0.00012 0.00000 0.01316 0.01261 2.11764 A20 2.05461 0.00062 0.00000 -0.00188 -0.00168 2.05293 A21 2.06170 -0.00041 0.00000 -0.00989 -0.00963 2.05207 A22 2.08899 -0.00138 0.00000 -0.01583 -0.01651 2.07247 A23 2.10462 -0.00054 0.00000 -0.01863 -0.01881 2.08581 A24 1.99261 0.00074 0.00000 0.00889 0.00792 2.00052 A25 1.79117 -0.00008 0.00000 0.00746 0.00707 1.79823 A26 1.75932 -0.00012 0.00000 -0.00449 -0.00421 1.75511 A27 1.63968 -0.00207 0.00000 -0.03673 -0.03691 1.60277 A28 1.81242 -0.00015 0.00000 -0.00146 -0.00190 1.81052 A29 1.53433 0.00239 0.00000 0.05589 0.05599 1.59033 A30 1.76655 0.00048 0.00000 0.00569 0.00605 1.77260 D1 3.10096 -0.00104 0.00000 -0.00794 -0.00822 3.09273 D2 0.34343 -0.00093 0.00000 -0.02324 -0.02330 0.32013 D3 -0.59420 0.00107 0.00000 0.02216 0.02202 -0.57219 D4 2.93146 0.00119 0.00000 0.00686 0.00694 2.93839 D5 -1.03907 -0.00071 0.00000 -0.05030 -0.05016 -1.08923 D6 -2.98187 -0.00108 0.00000 -0.06159 -0.06130 -3.04317 D7 0.67202 0.00013 0.00000 -0.03458 -0.03482 0.63719 D8 1.71726 -0.00068 0.00000 -0.03327 -0.03334 1.68392 D9 -0.22555 -0.00105 0.00000 -0.04456 -0.04447 -0.27003 D10 -2.85485 0.00015 0.00000 -0.01754 -0.01800 -2.87284 D11 -0.17205 0.00047 0.00000 0.08707 0.08709 -0.08496 D12 1.88414 0.00211 0.00000 0.12014 0.11991 2.00405 D13 -2.35341 -0.00002 0.00000 0.08942 0.08982 -2.26359 D14 1.98103 0.00027 0.00000 0.09786 0.09776 2.07879 D15 -2.24596 0.00191 0.00000 0.13094 0.13058 -2.11538 D16 -0.20032 -0.00023 0.00000 0.10022 0.10049 -0.09983 D17 -2.29943 0.00090 0.00000 0.10978 0.10973 -2.18970 D18 -0.24324 0.00254 0.00000 0.14285 0.14255 -0.10069 D19 1.80240 0.00041 0.00000 0.11213 0.11246 1.91486 D20 1.21346 -0.00042 0.00000 -0.04412 -0.04443 1.16902 D21 -1.55077 -0.00062 0.00000 -0.04596 -0.04608 -1.59685 D22 -0.55841 0.00155 0.00000 -0.00500 -0.00462 -0.56303 D23 2.96055 0.00135 0.00000 -0.00684 -0.00627 2.95429 D24 -3.11475 -0.00163 0.00000 -0.06620 -0.06668 3.10176 D25 0.40422 -0.00184 0.00000 -0.06804 -0.06833 0.33589 D26 0.59772 0.00154 0.00000 0.03622 0.03610 0.63382 D27 -3.02934 -0.00102 0.00000 -0.02131 -0.02093 -3.05028 D28 -2.92273 0.00196 0.00000 0.03977 0.03941 -2.88332 D29 -0.26661 -0.00060 0.00000 -0.01776 -0.01762 -0.28423 D30 1.18081 -0.00115 0.00000 -0.01605 -0.01667 1.16413 D31 -1.57672 -0.00103 0.00000 -0.03135 -0.03175 -1.60847 D32 -0.11811 -0.00010 0.00000 0.04290 0.04293 -0.07518 D33 -2.21422 0.00071 0.00000 0.04469 0.04473 -2.16949 D34 2.07524 -0.00055 0.00000 0.02410 0.02391 2.09915 D35 -2.26565 -0.00079 0.00000 0.02043 0.02056 -2.24509 D36 1.92144 0.00002 0.00000 0.02222 0.02235 1.94379 D37 -0.07229 -0.00124 0.00000 0.00162 0.00153 -0.07076 D38 1.98560 0.00013 0.00000 0.03643 0.03638 2.02198 D39 -0.11051 0.00095 0.00000 0.03822 0.03818 -0.07233 D40 -2.10423 -0.00031 0.00000 0.01763 0.01735 -2.08688 D41 -1.07052 -0.00080 0.00000 -0.02464 -0.02410 -1.09462 D42 1.69221 -0.00038 0.00000 -0.02108 -0.02078 1.67143 Item Value Threshold Converged? Maximum Force 0.006230 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.164815 0.001800 NO RMS Displacement 0.045226 0.001200 NO Predicted change in Energy=-1.515854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560227 -0.118135 -1.049008 2 6 0 -2.006542 -0.546782 0.140268 3 6 0 -0.865886 0.033569 0.664528 4 6 0 0.625152 -0.365090 -0.816671 5 6 0 -0.041846 -1.159657 -1.726888 6 6 0 -1.080349 -0.660292 -2.492649 7 1 0 -3.420387 -0.619909 -1.450945 8 1 0 -2.255549 -1.539158 0.475581 9 1 0 0.007446 -2.225885 -1.588901 10 1 0 -1.021961 0.352992 -2.844387 11 1 0 -1.634300 -1.323962 -3.129982 12 1 0 -2.484366 0.921084 -1.310676 13 1 0 -0.422155 -0.394633 1.544148 14 1 0 -0.715307 1.091607 0.556659 15 1 0 0.733636 0.681507 -1.035068 16 1 0 1.404491 -0.778288 -0.204468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380102 0.000000 3 C 2.414542 1.383023 0.000000 4 C 3.203375 2.806164 2.139176 0.000000 5 C 2.808297 2.778834 2.796730 1.380116 0.000000 6 C 2.137305 2.793379 3.239630 2.409311 1.383562 7 H 1.073875 2.129851 3.380494 4.102881 3.432494 8 H 2.106301 1.076684 2.107210 3.368500 3.145691 9 H 3.365566 3.140948 3.308441 2.107240 1.076249 10 H 2.410728 3.269122 3.526879 2.709291 2.120740 11 H 2.577171 3.381879 4.102640 3.372828 2.128750 12 H 1.074337 2.118534 2.703441 3.401087 3.235525 13 H 3.372278 2.122336 1.074237 2.582865 3.380765 14 H 2.728621 2.127202 1.074130 2.409322 3.276634 15 H 3.389566 3.224699 2.422173 1.074631 2.114208 16 H 4.107072 3.436217 2.562982 1.073729 2.134267 6 7 8 9 10 6 C 0.000000 7 H 2.561749 0.000000 8 H 3.311176 2.431742 0.000000 9 H 2.109772 3.787906 3.139239 0.000000 10 H 1.074185 2.939501 4.015490 3.047380 0.000000 11 H 1.074017 2.550483 3.665016 2.425638 1.807954 12 H 2.422617 1.808444 3.048911 4.023673 2.193998 13 H 4.098722 4.243905 2.411038 3.654318 4.491988 14 H 3.535631 3.778521 3.049565 4.016411 3.493810 15 H 2.686170 4.372934 4.018537 3.047460 2.542377 16 H 3.379959 4.985804 3.799642 2.442116 3.759872 11 12 13 14 15 11 H 0.000000 12 H 3.012095 0.000000 13 H 4.917361 3.759501 0.000000 14 H 4.502315 2.577904 1.808309 0.000000 15 H 3.744020 3.238656 3.024283 2.191167 0.000000 16 H 4.253309 4.385747 2.557633 2.927348 1.808576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024796 1.231798 0.215299 2 6 0 -1.387824 0.057146 -0.411667 3 6 0 -1.111325 -1.180054 0.141176 4 6 0 1.025988 -1.229075 0.215791 5 6 0 1.388642 -0.057414 -0.416989 6 6 0 1.110539 1.177598 0.141266 7 1 0 -1.214416 2.174674 -0.262440 8 1 0 -1.570921 0.095422 -1.471978 9 1 0 1.562432 -0.096627 -1.478389 10 1 0 1.171317 1.287778 1.208055 11 1 0 1.329428 2.070510 -0.413989 12 1 0 -1.021075 1.265911 1.289088 13 1 0 -1.331927 -2.064395 -0.427383 14 1 0 -1.168953 -1.306416 1.206290 15 1 0 1.019847 -1.248752 1.290225 16 1 0 1.216926 -2.178098 -0.248743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369480 3.7619332 2.3840179 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8923788260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602550586 A.U. after 12 cycles Convg = 0.8499D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122172 -0.000428450 -0.000965489 2 6 0.000592223 0.000835371 0.001521468 3 6 -0.000943926 -0.000762439 0.000245990 4 6 0.000273136 0.000436199 0.000100440 5 6 -0.000944335 0.000083846 -0.000644595 6 6 0.000762197 0.000101083 0.000257036 7 1 0.000027419 -0.000215394 0.000191370 8 1 0.000148412 0.000079158 -0.000503279 9 1 0.000235508 -0.000006253 -0.000020502 10 1 -0.000309516 0.000118766 0.000202932 11 1 0.000113783 0.000026014 -0.000121614 12 1 -0.000184177 0.000089005 0.000189648 13 1 0.000397185 0.000635283 0.000106818 14 1 -0.000279303 -0.000153993 -0.000616212 15 1 0.000588145 -0.000131616 0.000085673 16 1 -0.000354580 -0.000706580 -0.000029684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521468 RMS 0.000478771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000741208 RMS 0.000216996 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 17 21 22 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20916 0.00010 0.00964 0.01697 0.01758 Eigenvalues --- 0.02084 0.02314 0.03043 0.03803 0.04121 Eigenvalues --- 0.04408 0.04963 0.05364 0.05730 0.05999 Eigenvalues --- 0.06148 0.06361 0.06920 0.07238 0.07605 Eigenvalues --- 0.08177 0.09420 0.10446 0.12247 0.14491 Eigenvalues --- 0.16470 0.17960 0.24783 0.29913 0.36111 Eigenvalues --- 0.38051 0.38216 0.38236 0.38512 0.38748 Eigenvalues --- 0.38758 0.38924 0.38939 0.39029 0.41363 Eigenvalues --- 0.46205 0.486011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R4 1 0.57174 -0.55309 -0.23205 0.23043 -0.22337 R1 D29 D27 D24 D25 1 0.22324 -0.10900 -0.10713 -0.10628 -0.10472 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06437 0.22324 0.00032 -0.20916 2 R2 0.00418 -0.00188 0.00125 0.00010 3 R3 0.00346 -0.00298 0.00048 0.00964 4 R4 -0.06520 -0.22337 -0.00006 0.01697 5 R5 0.00000 0.00213 -0.00002 0.01758 6 R6 0.57951 0.57174 0.00000 0.02084 7 R7 -0.00417 0.00163 -0.00004 0.02314 8 R8 -0.00346 0.00353 0.00034 0.03043 9 R9 -0.06395 -0.23205 0.00028 0.03803 10 R10 -0.00346 0.00277 -0.00003 0.04121 11 R11 -0.00417 0.00165 0.00004 0.04408 12 R12 0.06488 0.23043 0.00044 0.04963 13 R13 0.00000 0.00126 0.00013 0.05364 14 R14 0.00347 -0.00309 -0.00007 0.05730 15 R15 0.00418 -0.00224 0.00004 0.05999 16 R16 -0.57930 -0.55309 0.00020 0.06148 17 A1 -0.04636 -0.03931 0.00005 0.06361 18 A2 -0.01898 -0.02985 -0.00009 0.06920 19 A3 -0.01804 0.00596 -0.00017 0.07238 20 A4 0.00453 0.00509 0.00006 0.07605 21 A5 -0.01210 -0.01252 0.00021 0.08177 22 A6 0.00764 0.00785 -0.00008 0.09420 23 A7 -0.10820 -0.08708 -0.00012 0.10446 24 A8 0.04595 0.03870 -0.00009 0.12247 25 A9 0.02157 0.03294 0.00067 0.14491 26 A10 -0.04652 -0.01235 0.00016 0.16470 27 A11 -0.00868 -0.02898 0.00032 0.17960 28 A12 0.01851 -0.00481 0.00043 0.24783 29 A13 -0.10815 -0.09522 -0.00009 0.29913 30 A14 -0.00896 -0.03036 -0.00022 0.36111 31 A15 -0.04564 -0.01258 -0.00001 0.38051 32 A16 0.01900 0.03694 0.00013 0.38216 33 A17 0.04629 0.03864 0.00004 0.38236 34 A18 0.01802 -0.00572 -0.00007 0.38512 35 A19 -0.00451 -0.01088 -0.00002 0.38748 36 A20 0.01221 0.00421 -0.00002 0.38758 37 A21 -0.00770 0.00570 0.00002 0.38924 38 A22 -0.02210 -0.04050 0.00006 0.38939 39 A23 -0.04586 -0.03371 -0.00019 0.39029 40 A24 -0.01873 0.00788 -0.00002 0.41363 41 A25 0.10835 0.08460 0.00076 0.46205 42 A26 0.04649 0.01562 -0.00047 0.48601 43 A27 0.00815 0.02509 0.000001000.00000 44 A28 0.10769 0.09296 0.000001000.00000 45 A29 0.00999 0.03127 0.000001000.00000 46 A30 0.04563 0.00185 0.000001000.00000 47 D1 0.16603 0.10400 0.000001000.00000 48 D2 0.16439 0.10122 0.000001000.00000 49 D3 -0.01437 -0.02703 0.000001000.00000 50 D4 -0.01601 -0.02981 0.000001000.00000 51 D5 0.05544 0.04215 0.000001000.00000 52 D6 0.16596 0.09915 0.000001000.00000 53 D7 -0.01357 -0.03448 0.000001000.00000 54 D8 0.05311 0.04084 0.000001000.00000 55 D9 0.16364 0.09784 0.000001000.00000 56 D10 -0.01589 -0.03579 0.000001000.00000 57 D11 0.00323 -0.00231 0.000001000.00000 58 D12 0.00237 0.01155 0.000001000.00000 59 D13 0.01332 -0.00251 0.000001000.00000 60 D14 -0.01074 -0.00083 0.000001000.00000 61 D15 -0.01160 0.01304 0.000001000.00000 62 D16 -0.00065 -0.00103 0.000001000.00000 63 D17 0.00075 -0.01416 0.000001000.00000 64 D18 -0.00011 -0.00030 0.000001000.00000 65 D19 0.01084 -0.01437 0.000001000.00000 66 D20 -0.05362 -0.04072 0.000001000.00000 67 D21 -0.05207 -0.03916 0.000001000.00000 68 D22 0.01414 0.03894 0.000001000.00000 69 D23 0.01568 0.04050 0.000001000.00000 70 D24 -0.16617 -0.10628 0.000001000.00000 71 D25 -0.16462 -0.10472 0.000001000.00000 72 D26 0.01265 0.02338 0.000001000.00000 73 D27 -0.16668 -0.10713 0.000001000.00000 74 D28 0.01521 0.02152 0.000001000.00000 75 D29 -0.16412 -0.10900 0.000001000.00000 76 D30 0.05373 0.04346 0.000001000.00000 77 D31 0.05209 0.04068 0.000001000.00000 78 D32 -0.00361 0.00180 0.000001000.00000 79 D33 -0.00113 0.01963 0.000001000.00000 80 D34 0.01034 0.00393 0.000001000.00000 81 D35 -0.01334 0.00605 0.000001000.00000 82 D36 -0.01086 0.02387 0.000001000.00000 83 D37 0.00061 0.00818 0.000001000.00000 84 D38 -0.00245 -0.00757 0.000001000.00000 85 D39 0.00003 0.01025 0.000001000.00000 86 D40 0.01150 -0.00544 0.000001000.00000 87 D41 -0.05582 -0.05547 0.000001000.00000 88 D42 -0.05326 -0.05733 0.000001000.00000 RFO step: Lambda0=4.783912866D-07 Lambda=-1.22091624D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11862827 RMS(Int)= 0.00716679 Iteration 2 RMS(Cart)= 0.00820020 RMS(Int)= 0.00172111 Iteration 3 RMS(Cart)= 0.00003423 RMS(Int)= 0.00172080 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00172080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60802 0.00043 0.00000 0.00980 0.00984 2.61786 R2 2.02933 0.00001 0.00000 0.00093 0.00093 2.03026 R3 2.03020 0.00003 0.00000 -0.00030 -0.00030 2.02990 R4 2.61353 -0.00074 0.00000 -0.01457 -0.01469 2.59884 R5 2.03464 -0.00026 0.00000 -0.00454 -0.00454 2.03009 R6 4.04246 0.00033 0.00000 -0.01016 -0.01022 4.03224 R7 2.03001 0.00000 0.00000 -0.00153 -0.00153 2.02849 R8 2.02981 -0.00013 0.00000 -0.00081 -0.00081 2.02901 R9 2.60804 0.00012 0.00000 0.01140 0.01148 2.61952 R10 2.03076 -0.00009 0.00000 -0.00178 -0.00178 2.02898 R11 2.02905 0.00000 0.00000 0.00048 0.00048 2.02953 R12 2.61455 -0.00049 0.00000 -0.01452 -0.01454 2.60001 R13 2.03382 0.00001 0.00000 0.00278 0.00278 2.03660 R14 2.02992 0.00003 0.00000 0.00066 0.00066 2.03057 R15 2.02960 0.00000 0.00000 -0.00066 -0.00066 2.02894 R16 4.03892 0.00005 0.00000 0.01213 0.01221 4.05113 A1 2.09296 0.00000 0.00000 -0.02746 -0.02695 2.06601 A2 2.07373 -0.00021 0.00000 0.00691 0.00739 2.08111 A3 2.00136 0.00009 0.00000 0.00360 0.00298 2.00434 A4 2.12611 0.00025 0.00000 -0.00423 -0.00710 2.11900 A5 2.05088 -0.00036 0.00000 -0.00917 -0.00799 2.04289 A6 2.04818 0.00004 0.00000 0.01118 0.01224 2.06042 A7 1.80718 -0.00011 0.00000 -0.00247 -0.00850 1.79869 A8 2.07579 0.00021 0.00000 0.03673 0.03736 2.11315 A9 2.08391 -0.00006 0.00000 -0.01503 -0.01481 2.06910 A10 1.77703 -0.00005 0.00000 -0.04682 -0.04339 1.73364 A11 1.58712 -0.00008 0.00000 0.00746 0.00891 1.59602 A12 2.00090 -0.00003 0.00000 -0.00186 -0.00254 1.99836 A13 1.79989 0.00009 0.00000 0.01615 0.01010 1.80999 A14 1.60038 0.00013 0.00000 0.00770 0.00920 1.60959 A15 1.75467 0.00000 0.00000 0.02943 0.03270 1.78736 A16 2.06628 -0.00008 0.00000 -0.00454 -0.00443 2.06185 A17 2.10049 -0.00011 0.00000 -0.03169 -0.03114 2.06935 A18 2.00137 0.00009 0.00000 0.01065 0.00950 2.01087 A19 2.11764 0.00015 0.00000 0.00756 0.00409 2.12173 A20 2.05293 -0.00014 0.00000 -0.00431 -0.00292 2.05001 A21 2.05207 0.00001 0.00000 -0.00148 0.00000 2.05207 A22 2.07247 0.00035 0.00000 0.00912 0.00882 2.08129 A23 2.08581 -0.00024 0.00000 0.00681 0.00771 2.09352 A24 2.00052 -0.00002 0.00000 0.00385 0.00323 2.00376 A25 1.79823 0.00009 0.00000 0.01705 0.01134 1.80957 A26 1.75511 0.00005 0.00000 0.01908 0.02234 1.77745 A27 1.60277 0.00010 0.00000 -0.00080 0.00027 1.60304 A28 1.81052 -0.00006 0.00000 -0.01333 -0.01871 1.79181 A29 1.59033 -0.00024 0.00000 -0.01922 -0.01810 1.57223 A30 1.77260 0.00015 0.00000 -0.00559 -0.00265 1.76995 D1 3.09273 -0.00006 0.00000 -0.05853 -0.06077 3.03197 D2 0.32013 0.00013 0.00000 -0.05402 -0.05479 0.26534 D3 -0.57219 -0.00029 0.00000 -0.09298 -0.09322 -0.66540 D4 2.93839 -0.00010 0.00000 -0.08847 -0.08724 2.85116 D5 -1.08923 0.00011 0.00000 -0.09213 -0.09030 -1.17953 D6 -3.04317 0.00016 0.00000 -0.05007 -0.04779 -3.09096 D7 0.63719 -0.00007 0.00000 -0.08972 -0.08963 0.54756 D8 1.68392 -0.00016 0.00000 -0.10071 -0.10044 1.58347 D9 -0.27003 -0.00012 0.00000 -0.05865 -0.05793 -0.32795 D10 -2.87284 -0.00035 0.00000 -0.09830 -0.09977 -2.97261 D11 -0.08496 0.00025 0.00000 0.19300 0.19291 0.10794 D12 2.00405 0.00022 0.00000 0.19318 0.19276 2.19681 D13 -2.26359 0.00034 0.00000 0.20935 0.20925 -2.05434 D14 2.07879 0.00041 0.00000 0.21252 0.21263 2.29142 D15 -2.11538 0.00038 0.00000 0.21269 0.21249 -1.90289 D16 -0.09983 0.00050 0.00000 0.22887 0.22898 0.12914 D17 -2.18970 0.00035 0.00000 0.20689 0.20714 -1.98256 D18 -0.10069 0.00032 0.00000 0.20706 0.20700 0.10631 D19 1.91486 0.00044 0.00000 0.22324 0.22349 2.13835 D20 1.16902 -0.00010 0.00000 -0.08314 -0.08479 1.08423 D21 -1.59685 -0.00014 0.00000 -0.08801 -0.08825 -1.68510 D22 -0.56303 -0.00027 0.00000 -0.10022 -0.10012 -0.66315 D23 2.95429 -0.00031 0.00000 -0.10510 -0.10358 2.85071 D24 3.10176 -0.00009 0.00000 -0.04972 -0.05196 3.04979 D25 0.33589 -0.00013 0.00000 -0.05459 -0.05542 0.28046 D26 0.63382 -0.00021 0.00000 -0.11453 -0.11442 0.51939 D27 -3.05028 -0.00004 0.00000 -0.07373 -0.07178 -3.12205 D28 -2.88332 -0.00020 0.00000 -0.11025 -0.11156 -2.99488 D29 -0.28423 -0.00003 0.00000 -0.06944 -0.06891 -0.35314 D30 1.16413 -0.00019 0.00000 -0.08151 -0.08356 1.08057 D31 -1.60847 0.00001 0.00000 -0.07700 -0.07758 -1.68605 D32 -0.07518 0.00039 0.00000 0.18148 0.18116 0.10598 D33 -2.16949 0.00011 0.00000 0.17980 0.17979 -1.98969 D34 2.09915 0.00017 0.00000 0.18104 0.18092 2.28007 D35 -2.24509 0.00034 0.00000 0.19726 0.19701 -2.04808 D36 1.94379 0.00005 0.00000 0.19557 0.19563 2.13942 D37 -0.07076 0.00012 0.00000 0.19681 0.19676 0.12601 D38 2.02198 0.00022 0.00000 0.19137 0.19095 2.21293 D39 -0.07233 -0.00007 0.00000 0.18968 0.18958 0.11725 D40 -2.08688 0.00000 0.00000 0.19092 0.19071 -1.89617 D41 -1.09462 0.00000 0.00000 -0.08682 -0.08463 -1.17925 D42 1.67143 0.00000 0.00000 -0.08253 -0.08177 1.58966 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.389278 0.001800 NO RMS Displacement 0.120576 0.001200 NO Predicted change in Energy=-1.157658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586027 -0.198441 -1.041177 2 6 0 -1.990356 -0.544908 0.160579 3 6 0 -0.875898 0.114040 0.624348 4 6 0 0.633366 -0.447042 -0.775752 5 6 0 -0.062116 -1.158882 -1.740695 6 6 0 -1.053786 -0.572713 -2.493032 7 1 0 -3.390438 -0.809394 -1.407135 8 1 0 -2.186578 -1.531984 0.536418 9 1 0 -0.068167 -2.233372 -1.657533 10 1 0 -0.998020 0.478723 -2.707494 11 1 0 -1.588267 -1.153234 -3.221101 12 1 0 -2.644139 0.837699 -1.318479 13 1 0 -0.391404 -0.188636 1.533140 14 1 0 -0.754937 1.152516 0.379854 15 1 0 0.881171 0.577006 -0.982462 16 1 0 1.337447 -0.972410 -0.157939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385310 0.000000 3 C 2.407522 1.375249 0.000000 4 C 3.239868 2.787510 2.133768 0.000000 5 C 2.789606 2.776674 2.806421 1.386191 0.000000 6 C 2.143764 2.814176 3.197081 2.410669 1.375869 7 H 1.074367 2.118469 3.361928 4.089124 3.363203 8 H 2.103973 1.074279 2.105946 3.294081 3.136524 9 H 3.295521 3.138671 3.371906 2.112028 1.077721 10 H 2.399360 3.202873 3.353964 2.692598 2.119521 11 H 2.580547 3.459408 4.111074 3.378475 2.126211 12 H 1.074179 2.127593 2.724873 3.561903 3.291116 13 H 3.382836 2.137171 1.073430 2.539273 3.430423 14 H 2.682779 2.110827 1.073704 2.412756 3.212365 15 H 3.553341 3.287994 2.425586 1.073690 2.116132 16 H 4.095460 3.370235 2.586744 1.073981 2.121005 6 7 8 9 10 6 C 0.000000 7 H 2.587496 0.000000 8 H 3.373571 2.397668 0.000000 9 H 2.104113 3.623244 3.129382 0.000000 10 H 1.074533 3.012282 3.997321 3.053278 0.000000 11 H 1.073667 2.580023 3.823660 2.433546 1.809826 12 H 2.428592 1.810452 3.043912 4.022694 2.183560 13 H 4.098332 4.245558 2.453709 3.803396 4.335473 14 H 3.364401 3.740091 3.046415 4.010840 3.169354 15 H 2.710670 4.510997 4.020687 3.042234 2.552793 16 H 3.366068 4.892848 3.635108 2.411340 3.749723 11 12 13 14 15 11 H 0.000000 12 H 2.949348 0.000000 13 H 4.996573 3.776230 0.000000 14 H 4.356352 2.559791 1.805800 0.000000 15 H 3.755444 3.550871 2.921286 2.205441 0.000000 16 H 4.239748 4.525083 2.542238 3.030281 1.813482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119720 -1.172156 0.129610 2 6 0 1.387728 0.073054 -0.415098 3 6 0 1.016690 1.231185 0.227067 4 6 0 -1.114141 1.174460 0.130583 5 6 0 -1.385194 -0.071227 -0.413768 6 6 0 -1.020934 -1.232433 0.228050 7 1 0 1.337998 -2.044387 -0.458466 8 1 0 1.560579 0.115918 -1.474513 9 1 0 -1.559744 -0.122013 -1.476047 10 1 0 -0.972726 -1.246127 1.301414 11 1 0 -1.227754 -2.183249 -0.225751 12 1 0 1.207111 -1.310264 1.191282 13 1 0 1.185686 2.191797 -0.221170 14 1 0 0.995015 1.238385 1.300527 15 1 0 -1.207139 1.293593 1.193582 16 1 0 -1.342249 2.049042 -0.449512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5464067 3.7631613 2.3887757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0436863277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601982012 A.U. after 14 cycles Convg = 0.5842D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002103023 -0.002407174 0.004929797 2 6 -0.005362868 -0.000066227 -0.005287478 3 6 0.007764881 0.002055023 0.000120994 4 6 -0.001260972 -0.002703173 -0.003729520 5 6 0.003160275 -0.000257526 0.002752183 6 6 -0.002858042 0.001243918 -0.001001584 7 1 -0.000448065 0.001189132 -0.001118411 8 1 0.000667465 -0.001254345 0.001229537 9 1 0.000107785 0.000969602 -0.000796343 10 1 0.002300608 -0.000841488 -0.001692478 11 1 -0.001279236 -0.000114556 0.000804824 12 1 0.001561636 -0.000423577 -0.001026317 13 1 -0.001733810 -0.000872428 0.000758121 14 1 -0.000648483 0.001043331 0.000883721 15 1 -0.000316064 0.000972977 0.002185588 16 1 0.000447912 0.001466511 0.000987364 ------------------------------------------------------------------- Cartesian Forces: Max 0.007764881 RMS 0.002261659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005263923 RMS 0.001007955 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 15 18 19 20 23 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20902 0.00275 0.00796 0.01642 0.01754 Eigenvalues --- 0.02023 0.02307 0.03371 0.03830 0.04152 Eigenvalues --- 0.04525 0.05093 0.05431 0.05721 0.05980 Eigenvalues --- 0.06180 0.06413 0.07050 0.07170 0.07609 Eigenvalues --- 0.08293 0.09437 0.10431 0.12242 0.14285 Eigenvalues --- 0.16039 0.18053 0.23851 0.29938 0.36141 Eigenvalues --- 0.38051 0.38220 0.38236 0.38508 0.38748 Eigenvalues --- 0.38758 0.38918 0.38939 0.39008 0.41345 Eigenvalues --- 0.46313 0.485971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R4 1 0.57062 -0.55443 -0.23257 0.23163 -0.22302 R1 D25 D1 D24 D27 1 0.22227 -0.10850 0.10613 -0.10605 -0.10423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06496 0.22227 -0.00177 -0.20902 2 R2 0.00416 -0.00190 -0.00149 0.00275 3 R3 0.00345 -0.00287 -0.00049 0.00796 4 R4 -0.06394 -0.22302 -0.00016 0.01642 5 R5 -0.00001 0.00214 -0.00053 0.01754 6 R6 0.57879 0.57062 -0.00017 0.02023 7 R7 -0.00419 0.00159 0.00032 0.02307 8 R8 -0.00348 0.00356 0.00109 0.03371 9 R9 -0.06541 -0.23257 -0.00069 0.03830 10 R10 -0.00348 0.00261 -0.00038 0.04152 11 R11 -0.00419 0.00165 0.00111 0.04525 12 R12 0.06423 0.23163 -0.00325 0.05093 13 R13 0.00000 0.00162 -0.00252 0.05431 14 R14 0.00345 -0.00302 0.00067 0.05721 15 R15 0.00416 -0.00221 -0.00046 0.05980 16 R16 -0.57992 -0.55443 -0.00216 0.06180 17 A1 -0.04564 -0.03609 -0.00019 0.06413 18 A2 -0.02405 -0.03459 0.00241 0.07050 19 A3 -0.01975 0.00379 -0.00023 0.07170 20 A4 -0.00636 -0.00773 -0.00049 0.07609 21 A5 -0.00688 -0.00527 -0.00266 0.08293 22 A6 0.01308 0.01459 0.00027 0.09437 23 A7 -0.10752 -0.08737 0.00087 0.10431 24 A8 0.04455 0.03865 0.00069 0.12242 25 A9 0.01733 0.02853 -0.00020 0.14285 26 A10 -0.04506 -0.01061 0.00165 0.16039 27 A11 -0.00876 -0.02937 -0.00140 0.18053 28 A12 0.01655 -0.00641 0.00112 0.23851 29 A13 -0.10837 -0.09455 -0.00126 0.29938 30 A14 -0.01070 -0.03474 0.00174 0.36141 31 A15 -0.04697 -0.01470 0.00006 0.38051 32 A16 0.02457 0.04351 -0.00088 0.38220 33 A17 0.04754 0.03968 -0.00003 0.38236 34 A18 0.02093 -0.00324 -0.00011 0.38508 35 A19 0.00636 -0.00022 0.00003 0.38748 36 A20 0.00661 0.00022 0.00024 0.38758 37 A21 -0.01305 0.00076 0.00031 0.38918 38 A22 -0.01552 -0.03364 -0.00061 0.38939 39 A23 -0.04690 -0.03670 0.00020 0.39008 40 A24 -0.01670 0.00947 -0.00149 0.41345 41 A25 0.10844 0.08220 -0.00425 0.46313 42 A26 0.04692 0.01655 0.00337 0.48597 43 A27 0.00920 0.02548 0.000001000.00000 44 A28 0.10820 0.09538 0.000001000.00000 45 A29 0.00756 0.02990 0.000001000.00000 46 A30 0.04629 0.00046 0.000001000.00000 47 D1 0.16545 0.10613 0.000001000.00000 48 D2 0.16313 0.09828 0.000001000.00000 49 D3 -0.01322 -0.02164 0.000001000.00000 50 D4 -0.01554 -0.02950 0.000001000.00000 51 D5 0.05391 0.04016 0.000001000.00000 52 D6 0.16756 0.09874 0.000001000.00000 53 D7 -0.01406 -0.03676 0.000001000.00000 54 D8 0.05208 0.04393 0.000001000.00000 55 D9 0.16573 0.10252 0.000001000.00000 56 D10 -0.01588 -0.03298 0.000001000.00000 57 D11 -0.00437 -0.00733 0.000001000.00000 58 D12 -0.00183 0.01028 0.000001000.00000 59 D13 0.00983 -0.00453 0.000001000.00000 60 D14 -0.01296 -0.00125 0.000001000.00000 61 D15 -0.01041 0.01635 0.000001000.00000 62 D16 0.00125 0.00154 0.000001000.00000 63 D17 -0.00252 -0.01457 0.000001000.00000 64 D18 0.00002 0.00304 0.000001000.00000 65 D19 0.01169 -0.01177 0.000001000.00000 66 D20 -0.05641 -0.04193 0.000001000.00000 67 D21 -0.05340 -0.04438 0.000001000.00000 68 D22 0.01141 0.03977 0.000001000.00000 69 D23 0.01442 0.03732 0.000001000.00000 70 D24 -0.16624 -0.10605 0.000001000.00000 71 D25 -0.16323 -0.10850 0.000001000.00000 72 D26 0.01553 0.02857 0.000001000.00000 73 D27 -0.16517 -0.10423 0.000001000.00000 74 D28 0.01652 0.03091 0.000001000.00000 75 D29 -0.16418 -0.10189 0.000001000.00000 76 D30 0.05578 0.04716 0.000001000.00000 77 D31 0.05346 0.03930 0.000001000.00000 78 D32 0.00361 0.00404 0.000001000.00000 79 D33 0.00343 0.01844 0.000001000.00000 80 D34 0.01435 0.00199 0.000001000.00000 81 D35 -0.01062 0.00308 0.000001000.00000 82 D36 -0.01080 0.01749 0.000001000.00000 83 D37 0.00011 0.00104 0.000001000.00000 84 D38 0.00101 -0.00944 0.000001000.00000 85 D39 0.00082 0.00497 0.000001000.00000 86 D40 0.01174 -0.01148 0.000001000.00000 87 D41 -0.05301 -0.05341 0.000001000.00000 88 D42 -0.05202 -0.05106 0.000001000.00000 RFO step: Lambda0=1.503887046D-05 Lambda=-1.36268784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04813659 RMS(Int)= 0.00106579 Iteration 2 RMS(Cart)= 0.00122950 RMS(Int)= 0.00027507 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00027507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61786 -0.00205 0.00000 -0.00654 -0.00656 2.61130 R2 2.03026 0.00004 0.00000 -0.00046 -0.00046 2.02980 R3 2.02990 -0.00023 0.00000 -0.00005 -0.00005 2.02985 R4 2.59884 0.00526 0.00000 0.01261 0.01259 2.61143 R5 2.03009 0.00146 0.00000 0.00426 0.00426 2.03435 R6 4.03224 -0.00044 0.00000 0.00429 0.00425 4.03649 R7 2.02849 0.00011 0.00000 0.00099 0.00099 2.02948 R8 2.02901 0.00073 0.00000 0.00137 0.00137 2.03038 R9 2.61952 -0.00056 0.00000 -0.00754 -0.00753 2.61199 R10 2.02898 0.00043 0.00000 0.00102 0.00102 2.03000 R11 2.02953 0.00014 0.00000 0.00012 0.00012 2.02965 R12 2.60001 0.00240 0.00000 0.01023 0.01027 2.61028 R13 2.03660 -0.00103 0.00000 -0.00266 -0.00266 2.03394 R14 2.03057 -0.00037 0.00000 -0.00031 -0.00031 2.03026 R15 2.02894 0.00015 0.00000 0.00031 0.00031 2.02924 R16 4.05113 0.00091 0.00000 -0.01145 -0.01142 4.03971 A1 2.06601 0.00083 0.00000 0.01679 0.01687 2.08287 A2 2.08111 0.00026 0.00000 -0.00233 -0.00232 2.07879 A3 2.00434 -0.00035 0.00000 -0.00379 -0.00398 2.00036 A4 2.11900 0.00058 0.00000 0.00371 0.00334 2.12234 A5 2.04289 0.00081 0.00000 0.00911 0.00925 2.05214 A6 2.06042 -0.00135 0.00000 -0.01055 -0.01043 2.04999 A7 1.79869 -0.00001 0.00000 0.00653 0.00563 1.80432 A8 2.11315 -0.00091 0.00000 -0.02288 -0.02301 2.09014 A9 2.06910 -0.00021 0.00000 0.00278 0.00273 2.07183 A10 1.73364 0.00101 0.00000 0.02644 0.02709 1.76074 A11 1.59602 0.00075 0.00000 0.00326 0.00346 1.59948 A12 1.99836 0.00035 0.00000 0.00367 0.00330 2.00166 A13 1.80999 -0.00011 0.00000 -0.00212 -0.00297 1.80702 A14 1.60959 -0.00145 0.00000 -0.01565 -0.01538 1.59420 A15 1.78736 -0.00035 0.00000 -0.01981 -0.01932 1.76805 A16 2.06185 0.00151 0.00000 0.01226 0.01211 2.07396 A17 2.06935 0.00034 0.00000 0.01602 0.01604 2.08539 A18 2.01087 -0.00083 0.00000 -0.00843 -0.00896 2.00190 A19 2.12173 0.00060 0.00000 -0.00146 -0.00203 2.11970 A20 2.05001 -0.00010 0.00000 0.00227 0.00251 2.05252 A21 2.05207 -0.00054 0.00000 -0.00049 -0.00023 2.05183 A22 2.08129 -0.00136 0.00000 -0.01207 -0.01240 2.06889 A23 2.09352 0.00095 0.00000 -0.00013 -0.00003 2.09349 A24 2.00376 -0.00002 0.00000 -0.00117 -0.00127 2.00249 A25 1.80957 -0.00036 0.00000 -0.00166 -0.00252 1.80705 A26 1.77745 0.00014 0.00000 -0.00663 -0.00618 1.77127 A27 1.60304 -0.00127 0.00000 -0.01366 -0.01352 1.58952 A28 1.79181 0.00011 0.00000 0.01199 0.01130 1.80311 A29 1.57223 0.00198 0.00000 0.02546 0.02570 1.59793 A30 1.76995 -0.00125 0.00000 -0.00960 -0.00918 1.76077 D1 3.03197 -0.00025 0.00000 0.02795 0.02764 3.05961 D2 0.26534 -0.00009 0.00000 0.02345 0.02334 0.28869 D3 -0.66540 0.00108 0.00000 0.04739 0.04738 -0.61803 D4 2.85116 0.00124 0.00000 0.04290 0.04308 2.89424 D5 -1.17953 -0.00010 0.00000 0.03550 0.03576 -1.14377 D6 -3.09096 -0.00094 0.00000 0.00814 0.00863 -3.08233 D7 0.54756 0.00071 0.00000 0.04408 0.04408 0.59164 D8 1.58347 0.00019 0.00000 0.04413 0.04411 1.62759 D9 -0.32795 -0.00065 0.00000 0.01677 0.01698 -0.31097 D10 -2.97261 0.00101 0.00000 0.05271 0.05243 -2.92018 D11 0.10794 -0.00051 0.00000 -0.07461 -0.07458 0.03336 D12 2.19681 0.00060 0.00000 -0.06692 -0.06704 2.12977 D13 -2.05434 -0.00069 0.00000 -0.08282 -0.08275 -2.13709 D14 2.29142 -0.00111 0.00000 -0.08661 -0.08655 2.20487 D15 -1.90289 0.00001 0.00000 -0.07892 -0.07901 -1.98190 D16 0.12914 -0.00129 0.00000 -0.09482 -0.09472 0.03442 D17 -1.98256 -0.00050 0.00000 -0.07947 -0.07936 -2.06192 D18 0.10631 0.00062 0.00000 -0.07178 -0.07182 0.03449 D19 2.13835 -0.00068 0.00000 -0.08768 -0.08753 2.05082 D20 1.08423 -0.00034 0.00000 0.03071 0.03046 1.11470 D21 -1.68510 -0.00011 0.00000 0.02979 0.02974 -1.65535 D22 -0.66315 0.00092 0.00000 0.04628 0.04638 -0.61676 D23 2.85071 0.00115 0.00000 0.04537 0.04566 2.89637 D24 3.04979 -0.00069 0.00000 0.01254 0.01219 3.06198 D25 0.28046 -0.00045 0.00000 0.01163 0.01147 0.29193 D26 0.51939 0.00171 0.00000 0.06412 0.06406 0.58345 D27 -3.12205 0.00074 0.00000 0.03399 0.03428 -3.08777 D28 -2.99488 0.00157 0.00000 0.06559 0.06533 -2.92955 D29 -0.35314 0.00060 0.00000 0.03547 0.03555 -0.31758 D30 1.08057 -0.00057 0.00000 0.02922 0.02892 1.10949 D31 -1.68605 -0.00041 0.00000 0.02473 0.02462 -1.66143 D32 0.10598 -0.00045 0.00000 -0.06803 -0.06802 0.03796 D33 -1.98969 0.00043 0.00000 -0.06376 -0.06390 -2.05359 D34 2.28007 0.00013 0.00000 -0.06734 -0.06738 2.21270 D35 -2.04808 -0.00128 0.00000 -0.08311 -0.08302 -2.13110 D36 2.13942 -0.00040 0.00000 -0.07884 -0.07890 2.06053 D37 0.12601 -0.00071 0.00000 -0.08241 -0.08237 0.04363 D38 2.21293 -0.00063 0.00000 -0.07490 -0.07488 2.13805 D39 0.11725 0.00025 0.00000 -0.07063 -0.07076 0.04649 D40 -1.89617 -0.00005 0.00000 -0.07420 -0.07423 -1.97040 D41 -1.17925 -0.00029 0.00000 0.03045 0.03082 -1.14843 D42 1.58966 -0.00043 0.00000 0.03192 0.03209 1.62176 Item Value Threshold Converged? Maximum Force 0.005264 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.152440 0.001800 NO RMS Displacement 0.048080 0.001200 NO Predicted change in Energy=-7.759878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578556 -0.171016 -1.043423 2 6 0 -1.997325 -0.547665 0.152314 3 6 0 -0.867964 0.082859 0.638786 4 6 0 0.633573 -0.416227 -0.796092 5 6 0 -0.053039 -1.159663 -1.737560 6 6 0 -1.068362 -0.605636 -2.492655 7 1 0 -3.409687 -0.734310 -1.425077 8 1 0 -2.211764 -1.536030 0.521201 9 1 0 -0.035245 -2.231084 -1.636594 10 1 0 -0.995369 0.429724 -2.770084 11 1 0 -1.619009 -1.217755 -3.182006 12 1 0 -2.575666 0.866414 -1.321860 13 1 0 -0.408865 -0.269304 1.543544 14 1 0 -0.742049 1.133245 0.451074 15 1 0 0.824574 0.622046 -0.994783 16 1 0 1.366606 -0.896630 -0.175244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381840 0.000000 3 C 2.412552 1.381909 0.000000 4 C 3.230956 2.799710 2.136018 0.000000 5 C 2.799551 2.779643 2.802674 1.382207 0.000000 6 C 2.137721 2.803960 3.212492 2.410557 1.381303 7 H 1.074122 2.125504 3.374560 4.104236 3.397890 8 H 2.108517 1.076534 2.107231 3.329439 3.147021 9 H 3.326283 3.143859 3.350389 2.108902 1.076315 10 H 2.418414 3.240311 3.428840 2.695502 2.116659 11 H 2.567086 3.421964 4.105376 3.377745 2.131212 12 H 1.074150 2.123037 2.715573 3.495828 3.262122 13 H 3.377813 2.129839 1.073954 2.565572 3.418332 14 H 2.703217 2.119066 1.074431 2.418393 3.243807 15 H 3.494654 3.263000 2.413287 1.074230 2.120474 16 H 4.104212 3.397809 2.572031 1.074047 2.127301 6 7 8 9 10 6 C 0.000000 7 H 2.576447 0.000000 8 H 3.355044 2.421935 0.000000 9 H 2.107666 3.697557 3.142676 0.000000 10 H 1.074367 2.998825 4.021984 3.047382 0.000000 11 H 1.073828 2.554808 3.763827 2.433813 1.809086 12 H 2.410322 1.807917 3.049759 4.018369 2.187553 13 H 4.103530 4.246631 2.429038 3.755190 4.409083 14 H 3.434491 3.758192 3.047952 4.022020 3.306807 15 H 2.708141 4.466970 4.021796 3.048206 2.549681 16 H 3.374039 4.939778 3.701162 2.425180 3.751178 11 12 13 14 15 11 H 0.000000 12 H 2.952811 0.000000 13 H 4.969390 3.767682 0.000000 14 H 4.415375 2.564498 1.808770 0.000000 15 H 3.760307 3.424664 2.959557 2.192290 0.000000 16 H 4.249428 4.468172 2.549523 2.993175 1.808817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094565 -1.188648 0.161854 2 6 0 1.390078 0.032548 -0.413328 3 6 0 1.040967 1.223076 0.195308 4 6 0 -1.094497 1.187711 0.161880 5 6 0 -1.388796 -0.032755 -0.416346 6 6 0 -1.042638 -1.222060 0.194984 7 1 0 1.314265 -2.091297 -0.377307 8 1 0 1.574001 0.052510 -1.473846 9 1 0 -1.566943 -0.051732 -1.477645 10 1 0 -1.054405 -1.269958 1.268219 11 1 0 -1.238526 -2.155399 -0.298589 12 1 0 1.132775 -1.285585 1.230938 13 1 0 1.236173 2.153973 -0.303396 14 1 0 1.054095 1.277434 1.268283 15 1 0 -1.137885 1.278091 1.231421 16 1 0 -1.311631 2.092728 -0.374193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379723 3.7622907 2.3832899 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8933903610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602746850 A.U. after 12 cycles Convg = 0.9296D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574817 -0.000393452 0.000438098 2 6 0.000158494 0.000726865 0.000184284 3 6 -0.000140951 -0.000218632 0.000010667 4 6 -0.000069381 -0.000255667 0.000188802 5 6 -0.000213199 0.000381063 -0.000543385 6 6 0.000656981 -0.000275804 -0.000085004 7 1 -0.000022266 0.000194479 -0.000227399 8 1 0.000153434 0.000038201 -0.000351170 9 1 -0.000074463 0.000046370 0.000083963 10 1 -0.000169997 -0.000088965 -0.000340903 11 1 0.000002214 -0.000232356 0.000199926 12 1 0.000283367 0.000010908 0.000248215 13 1 -0.000085824 -0.000081845 -0.000016459 14 1 0.000050539 -0.000052112 0.000131734 15 1 -0.000090880 0.000006028 0.000133868 16 1 0.000136749 0.000194919 -0.000055236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726865 RMS 0.000258362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000487668 RMS 0.000145986 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 16 17 18 20 21 22 23 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20828 0.00260 0.01053 0.01691 0.01803 Eigenvalues --- 0.02052 0.02350 0.03368 0.03666 0.04141 Eigenvalues --- 0.04481 0.05115 0.05410 0.05725 0.05973 Eigenvalues --- 0.06205 0.06428 0.07090 0.07163 0.07654 Eigenvalues --- 0.08240 0.09438 0.10434 0.12261 0.14204 Eigenvalues --- 0.15946 0.18052 0.23775 0.29945 0.36145 Eigenvalues --- 0.38051 0.38220 0.38236 0.38508 0.38748 Eigenvalues --- 0.38759 0.38915 0.38939 0.39002 0.41392 Eigenvalues --- 0.46428 0.486421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.56820 -0.55706 -0.23233 0.23149 0.22250 R4 D25 D24 D27 D29 1 -0.22224 -0.10697 -0.10667 -0.10598 -0.10560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06484 0.22250 -0.00040 -0.20828 2 R2 0.00417 -0.00180 -0.00055 0.00260 3 R3 0.00346 -0.00284 0.00007 0.01053 4 R4 -0.06453 -0.22224 0.00010 0.01691 5 R5 0.00000 0.00197 -0.00001 0.01803 6 R6 0.57935 0.56820 0.00004 0.02052 7 R7 -0.00417 0.00162 -0.00017 0.02350 8 R8 -0.00346 0.00363 -0.00014 0.03368 9 R9 -0.06464 -0.23233 -0.00001 0.03666 10 R10 -0.00346 0.00266 0.00013 0.04141 11 R11 -0.00417 0.00167 -0.00009 0.04481 12 R12 0.06429 0.23149 -0.00001 0.05115 13 R13 0.00000 0.00143 -0.00011 0.05410 14 R14 0.00346 -0.00299 0.00006 0.05725 15 R15 0.00417 -0.00218 -0.00002 0.05973 16 R16 -0.57952 -0.55706 0.00006 0.06205 17 A1 -0.04626 -0.03785 -0.00003 0.06428 18 A2 -0.02086 -0.03169 0.00005 0.07090 19 A3 -0.01839 0.00462 -0.00007 0.07163 20 A4 -0.00207 -0.00356 -0.00010 0.07654 21 A5 -0.00887 -0.00776 -0.00007 0.08240 22 A6 0.01091 0.01136 -0.00005 0.09438 23 A7 -0.10833 -0.08660 -0.00015 0.10434 24 A8 0.04659 0.03937 -0.00011 0.12261 25 A9 0.02004 0.03051 0.00055 0.14204 26 A10 -0.04623 -0.01242 0.00009 0.15946 27 A11 -0.00875 -0.02742 0.00010 0.18052 28 A12 0.01839 -0.00499 0.00076 0.23775 29 A13 -0.10787 -0.09429 -0.00014 0.29945 30 A14 -0.00947 -0.03262 -0.00007 0.36145 31 A15 -0.04602 -0.01308 -0.00002 0.38051 32 A16 0.02132 0.04031 -0.00001 0.38220 33 A17 0.04593 0.03790 0.00003 0.38236 34 A18 0.01859 -0.00541 -0.00010 0.38508 35 A19 0.00208 -0.00467 -0.00003 0.38748 36 A20 0.00894 0.00252 -0.00002 0.38759 37 A21 -0.01102 0.00208 0.00005 0.38915 38 A22 -0.01992 -0.03834 -0.00004 0.38939 39 A23 -0.04633 -0.03602 -0.00021 0.39002 40 A24 -0.01831 0.00859 0.00012 0.41392 41 A25 0.10815 0.08375 0.00037 0.46428 42 A26 0.04622 0.01658 -0.00032 0.48642 43 A27 0.00883 0.02508 0.000001000.00000 44 A28 0.10825 0.09504 0.000001000.00000 45 A29 0.00911 0.03211 0.000001000.00000 46 A30 0.04581 0.00128 0.000001000.00000 47 D1 0.16600 0.10478 0.000001000.00000 48 D2 0.16387 0.10230 0.000001000.00000 49 D3 -0.01368 -0.02606 0.000001000.00000 50 D4 -0.01581 -0.02854 0.000001000.00000 51 D5 0.05430 0.04195 0.000001000.00000 52 D6 0.16607 0.09970 0.000001000.00000 53 D7 -0.01385 -0.03198 0.000001000.00000 54 D8 0.05244 0.04056 0.000001000.00000 55 D9 0.16420 0.09831 0.000001000.00000 56 D10 -0.01572 -0.03337 0.000001000.00000 57 D11 -0.00161 -0.00508 0.000001000.00000 58 D12 -0.00014 0.01168 0.000001000.00000 59 D13 0.01117 -0.00306 0.000001000.00000 60 D14 -0.01262 -0.00122 0.000001000.00000 61 D15 -0.01114 0.01554 0.000001000.00000 62 D16 0.00016 0.00080 0.000001000.00000 63 D17 -0.00145 -0.01409 0.000001000.00000 64 D18 0.00003 0.00267 0.000001000.00000 65 D19 0.01133 -0.01207 0.000001000.00000 66 D20 -0.05536 -0.04236 0.000001000.00000 67 D21 -0.05308 -0.04265 0.000001000.00000 68 D22 0.01316 0.03926 0.000001000.00000 69 D23 0.01544 0.03897 0.000001000.00000 70 D24 -0.16639 -0.10667 0.000001000.00000 71 D25 -0.16411 -0.10697 0.000001000.00000 72 D26 0.01381 0.02731 0.000001000.00000 73 D27 -0.16614 -0.10598 0.000001000.00000 74 D28 0.01559 0.02770 0.000001000.00000 75 D29 -0.16436 -0.10560 0.000001000.00000 76 D30 0.05500 0.04371 0.000001000.00000 77 D31 0.05286 0.04123 0.000001000.00000 78 D32 0.00148 0.00418 0.000001000.00000 79 D33 0.00152 0.01897 0.000001000.00000 80 D34 0.01264 0.00275 0.000001000.00000 81 D35 -0.01151 0.00462 0.000001000.00000 82 D36 -0.01147 0.01941 0.000001000.00000 83 D37 -0.00034 0.00318 0.000001000.00000 84 D38 -0.00010 -0.00794 0.000001000.00000 85 D39 -0.00006 0.00685 0.000001000.00000 86 D40 0.01106 -0.00937 0.000001000.00000 87 D41 -0.05425 -0.05416 0.000001000.00000 88 D42 -0.05247 -0.05378 0.000001000.00000 RFO step: Lambda0=7.644471416D-07 Lambda=-1.22750167D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02613816 RMS(Int)= 0.00027192 Iteration 2 RMS(Cart)= 0.00035679 RMS(Int)= 0.00008126 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00015 0.00000 -0.00064 -0.00064 2.61066 R2 2.02980 0.00000 0.00000 -0.00040 -0.00040 2.02940 R3 2.02985 -0.00005 0.00000 0.00011 0.00011 2.02996 R4 2.61143 -0.00032 0.00000 -0.00237 -0.00237 2.60906 R5 2.03435 -0.00019 0.00000 -0.00143 -0.00143 2.03292 R6 4.03649 0.00003 0.00000 0.00763 0.00764 4.04413 R7 2.02948 -0.00002 0.00000 -0.00005 -0.00005 2.02943 R8 2.03038 -0.00007 0.00000 -0.00047 -0.00047 2.02991 R9 2.61199 0.00022 0.00000 -0.00144 -0.00144 2.61055 R10 2.03000 -0.00004 0.00000 0.00000 0.00000 2.03000 R11 2.02965 -0.00003 0.00000 -0.00030 -0.00030 2.02935 R12 2.61028 -0.00043 0.00000 0.00041 0.00041 2.61069 R13 2.03394 -0.00004 0.00000 0.00071 0.00071 2.03465 R14 2.03026 -0.00001 0.00000 -0.00025 -0.00025 2.03001 R15 2.02924 0.00000 0.00000 0.00024 0.00024 2.02948 R16 4.03971 0.00043 0.00000 0.00246 0.00246 4.04216 A1 2.08287 0.00015 0.00000 0.00640 0.00641 2.08928 A2 2.07879 -0.00013 0.00000 -0.00474 -0.00472 2.07407 A3 2.00036 0.00002 0.00000 0.00106 0.00106 2.00142 A4 2.12234 0.00049 0.00000 0.00278 0.00264 2.12499 A5 2.05214 -0.00040 0.00000 -0.00379 -0.00373 2.04841 A6 2.04999 -0.00011 0.00000 0.00058 0.00064 2.05063 A7 1.80432 -0.00012 0.00000 -0.00043 -0.00069 1.80363 A8 2.09014 -0.00001 0.00000 -0.00184 -0.00180 2.08834 A9 2.07183 0.00002 0.00000 0.00436 0.00438 2.07621 A10 1.76074 0.00007 0.00000 0.00213 0.00227 1.76301 A11 1.59948 0.00006 0.00000 -0.00460 -0.00454 1.59494 A12 2.00166 -0.00002 0.00000 -0.00102 -0.00104 2.00062 A13 1.80702 0.00000 0.00000 -0.00270 -0.00297 1.80405 A14 1.59420 -0.00007 0.00000 0.00048 0.00054 1.59475 A15 1.76805 0.00002 0.00000 -0.00314 -0.00300 1.76504 A16 2.07396 0.00010 0.00000 -0.00059 -0.00058 2.07338 A17 2.08539 0.00000 0.00000 0.00324 0.00328 2.08867 A18 2.00190 -0.00007 0.00000 0.00005 0.00003 2.00193 A19 2.11970 0.00038 0.00000 0.00349 0.00334 2.12303 A20 2.05252 -0.00026 0.00000 -0.00228 -0.00222 2.05030 A21 2.05183 -0.00013 0.00000 -0.00093 -0.00086 2.05097 A22 2.06889 0.00011 0.00000 0.00487 0.00489 2.07378 A23 2.09349 -0.00005 0.00000 -0.00643 -0.00639 2.08710 A24 2.00249 -0.00004 0.00000 -0.00059 -0.00060 2.00189 A25 1.80705 -0.00010 0.00000 -0.00315 -0.00344 1.80362 A26 1.77127 -0.00009 0.00000 -0.01162 -0.01146 1.75981 A27 1.58952 0.00009 0.00000 0.00941 0.00949 1.59901 A28 1.80311 -0.00014 0.00000 0.00187 0.00158 1.80468 A29 1.59793 0.00004 0.00000 -0.00423 -0.00417 1.59376 A30 1.76077 0.00008 0.00000 0.00690 0.00706 1.76783 D1 3.05961 -0.00007 0.00000 0.01040 0.01029 3.06990 D2 0.28869 0.00002 0.00000 0.01162 0.01158 0.30026 D3 -0.61803 0.00003 0.00000 0.01624 0.01624 -0.60179 D4 2.89424 0.00013 0.00000 0.01746 0.01752 2.91176 D5 -1.14377 0.00008 0.00000 0.01546 0.01556 -1.12822 D6 -3.08233 0.00008 0.00000 0.01398 0.01407 -3.06826 D7 0.59164 0.00009 0.00000 0.01119 0.01120 0.60284 D8 1.62759 -0.00007 0.00000 0.01336 0.01339 1.64097 D9 -0.31097 -0.00007 0.00000 0.01188 0.01190 -0.29907 D10 -2.92018 -0.00006 0.00000 0.00909 0.00903 -2.91115 D11 0.03336 -0.00008 0.00000 -0.03931 -0.03930 -0.00595 D12 2.12977 0.00000 0.00000 -0.04023 -0.04024 2.08953 D13 -2.13709 -0.00009 0.00000 -0.04045 -0.04045 -2.17754 D14 2.20487 -0.00010 0.00000 -0.04061 -0.04061 2.16426 D15 -1.98190 -0.00002 0.00000 -0.04153 -0.04154 -2.02345 D16 0.03442 -0.00011 0.00000 -0.04175 -0.04175 -0.00733 D17 -2.06192 -0.00009 0.00000 -0.04244 -0.04243 -2.10435 D18 0.03449 -0.00001 0.00000 -0.04336 -0.04336 -0.00887 D19 2.05082 -0.00011 0.00000 -0.04358 -0.04358 2.00724 D20 1.11470 0.00001 0.00000 0.01882 0.01873 1.13343 D21 -1.65535 0.00009 0.00000 0.01822 0.01820 -1.63716 D22 -0.61676 0.00006 0.00000 0.02005 0.02005 -0.59672 D23 2.89637 0.00015 0.00000 0.01945 0.01951 2.91588 D24 3.06198 0.00004 0.00000 0.01457 0.01448 3.07646 D25 0.29193 0.00012 0.00000 0.01397 0.01395 0.30588 D26 0.58345 0.00017 0.00000 0.01747 0.01748 0.60093 D27 -3.08777 0.00019 0.00000 0.01291 0.01301 -3.07476 D28 -2.92955 0.00006 0.00000 0.01780 0.01774 -2.91181 D29 -0.31758 0.00008 0.00000 0.01324 0.01327 -0.30431 D30 1.10949 0.00004 0.00000 0.02399 0.02390 1.13340 D31 -1.66143 0.00013 0.00000 0.02521 0.02519 -1.63624 D32 0.03796 -0.00001 0.00000 -0.04211 -0.04210 -0.00414 D33 -2.05359 -0.00011 0.00000 -0.04627 -0.04625 -2.09985 D34 2.21270 -0.00008 0.00000 -0.04556 -0.04554 2.16716 D35 -2.13110 -0.00010 0.00000 -0.04290 -0.04294 -2.17404 D36 2.06053 -0.00020 0.00000 -0.04707 -0.04709 2.01344 D37 0.04363 -0.00017 0.00000 -0.04635 -0.04637 -0.00274 D38 2.13805 -0.00013 0.00000 -0.04483 -0.04483 2.09322 D39 0.04649 -0.00023 0.00000 -0.04899 -0.04898 -0.00249 D40 -1.97040 -0.00020 0.00000 -0.04828 -0.04827 -2.01867 D41 -1.14843 0.00017 0.00000 0.01978 0.01988 -1.12856 D42 1.62176 0.00006 0.00000 0.02011 0.02014 1.64189 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.081921 0.001800 NO RMS Displacement 0.026146 0.001200 NO Predicted change in Energy=-6.353571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572876 -0.150775 -1.044523 2 6 0 -1.999591 -0.546581 0.148467 3 6 0 -0.869072 0.066977 0.650154 4 6 0 0.631554 -0.398889 -0.802757 5 6 0 -0.050261 -1.158272 -1.733808 6 6 0 -1.073438 -0.625770 -2.494169 7 1 0 -3.412355 -0.693206 -1.437366 8 1 0 -2.223675 -1.538398 0.499722 9 1 0 -0.020453 -2.228488 -1.619756 10 1 0 -1.009683 0.401656 -2.801274 11 1 0 -1.622258 -1.261105 -3.163886 12 1 0 -2.545762 0.889119 -1.312497 13 1 0 -0.412223 -0.311239 1.545457 14 1 0 -0.734446 1.120525 0.489590 15 1 0 0.795750 0.643235 -1.005209 16 1 0 1.380641 -0.859820 -0.186603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381501 0.000000 3 C 2.412943 1.380657 0.000000 4 C 3.223101 2.801707 2.140061 0.000000 5 C 2.802455 2.777951 2.802670 1.381444 0.000000 6 C 2.139020 2.801349 3.226209 2.412332 1.381520 7 H 1.073910 2.128912 3.376966 4.103967 3.407028 8 H 2.105263 1.075775 2.105897 3.338751 3.139567 9 H 3.341055 3.142039 3.337934 2.107138 1.076689 10 H 2.415559 3.252698 3.470466 2.707139 2.119752 11 H 2.574530 3.409488 4.108283 3.376094 2.127644 12 H 1.074208 2.119895 2.709096 3.466141 3.255278 13 H 3.376709 2.127605 1.073930 2.571238 3.406180 14 H 2.711002 2.120424 1.074183 2.417589 3.256459 15 H 3.461162 3.249702 2.417423 1.074230 2.119438 16 H 4.107197 3.411211 2.572999 1.073888 2.128473 6 7 8 9 10 6 C 0.000000 7 H 2.567472 0.000000 8 H 3.334564 2.424792 0.000000 9 H 2.107624 3.727648 3.134103 0.000000 10 H 1.074236 2.971835 4.016735 3.048314 0.000000 11 H 1.073953 2.551045 3.722984 2.426097 1.808732 12 H 2.420532 1.808405 3.046426 4.023812 2.193996 13 H 4.105449 4.247814 2.425044 3.721277 4.445138 14 H 3.473799 3.764834 3.047584 4.021817 3.379692 15 H 2.705779 4.436326 4.017620 3.048057 2.558085 16 H 3.376706 4.956307 3.731300 2.426982 3.760515 11 12 13 14 15 11 H 0.000000 12 H 2.983951 0.000000 13 H 4.954224 3.763077 0.000000 14 H 4.450647 2.565528 1.807935 0.000000 15 H 3.759409 3.364608 2.979282 2.191742 0.000000 16 H 4.247663 4.443317 2.552516 2.975331 1.808698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063814 1.210811 0.180399 2 6 0 -1.388681 0.006748 -0.413941 3 6 0 -1.076374 -1.202094 0.175448 4 6 0 1.063663 -1.210392 0.181158 5 6 0 1.389236 -0.006979 -0.413978 6 6 0 1.075184 1.201907 0.176414 7 1 0 -1.262732 2.130542 -0.337103 8 1 0 -1.565529 0.010883 -1.475072 9 1 0 1.568502 -0.010304 -1.475634 10 1 0 1.102164 1.277523 1.247646 11 1 0 1.288269 2.117102 -0.343575 12 1 0 -1.091818 1.283976 1.251747 13 1 0 -1.283684 -2.117208 -0.346964 14 1 0 -1.105476 -1.281509 1.246296 15 1 0 1.086256 -1.280508 1.252859 16 1 0 1.268760 -2.130504 -0.333201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353270 3.7609454 2.3811682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8642984662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602796813 A.U. after 14 cycles Convg = 0.7479D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117380 -0.000077808 -0.000334977 2 6 -0.000724434 0.000072422 -0.000077707 3 6 0.000408964 0.000207669 0.000358655 4 6 0.000017737 -0.000209976 -0.000439219 5 6 0.000534402 -0.000030272 0.000133311 6 6 -0.000040750 0.000141687 0.000084508 7 1 -0.000151295 0.000044100 0.000276905 8 1 0.000127088 -0.000470142 0.000154977 9 1 -0.000050310 0.000252180 -0.000042106 10 1 0.000022951 -0.000019926 -0.000093718 11 1 -0.000193936 0.000069075 0.000088043 12 1 0.000122714 0.000031361 -0.000160388 13 1 -0.000118194 -0.000020112 0.000071422 14 1 -0.000059478 0.000026272 -0.000167300 15 1 0.000066010 0.000010328 0.000026560 16 1 -0.000078848 -0.000026858 0.000121034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724434 RMS 0.000213516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000457579 RMS 0.000118296 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 16 17 18 21 22 23 24 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20829 0.00275 0.01096 0.01714 0.01822 Eigenvalues --- 0.02089 0.02351 0.03402 0.03566 0.04107 Eigenvalues --- 0.04461 0.05136 0.05415 0.05717 0.05986 Eigenvalues --- 0.06228 0.06453 0.07098 0.07149 0.07675 Eigenvalues --- 0.08220 0.09447 0.10456 0.12269 0.14091 Eigenvalues --- 0.15885 0.18035 0.23794 0.29951 0.36159 Eigenvalues --- 0.38051 0.38220 0.38236 0.38509 0.38749 Eigenvalues --- 0.38759 0.38914 0.38939 0.39005 0.41407 Eigenvalues --- 0.46476 0.486431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.56843 -0.55637 -0.23243 0.23139 0.22265 R4 D29 D1 D24 D27 1 -0.22229 -0.10685 0.10664 -0.10654 -0.10591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.22265 0.00024 -0.20829 2 R2 0.00417 -0.00179 0.00002 0.00275 3 R3 0.00346 -0.00288 0.00002 0.01096 4 R4 -0.06455 -0.22229 0.00000 0.01714 5 R5 0.00000 0.00178 -0.00006 0.01822 6 R6 0.57955 0.56843 0.00010 0.02089 7 R7 -0.00417 0.00160 0.00018 0.02351 8 R8 -0.00346 0.00357 0.00043 0.03402 9 R9 -0.06458 -0.23243 0.00005 0.03566 10 R10 -0.00346 0.00265 -0.00011 0.04107 11 R11 -0.00417 0.00166 -0.00016 0.04461 12 R12 0.06463 0.23139 -0.00007 0.05136 13 R13 0.00000 0.00136 0.00003 0.05415 14 R14 0.00346 -0.00294 -0.00011 0.05717 15 R15 0.00417 -0.00217 0.00004 0.05986 16 R16 -0.57937 -0.55637 -0.00004 0.06228 17 A1 -0.04573 -0.03765 0.00012 0.06453 18 A2 -0.02057 -0.03145 0.00018 0.07098 19 A3 -0.01828 0.00502 -0.00002 0.07149 20 A4 0.00027 -0.00184 -0.00005 0.07675 21 A5 -0.01005 -0.00862 0.00002 0.08220 22 A6 0.00981 0.01088 0.00006 0.09447 23 A7 -0.10819 -0.08630 0.00017 0.10456 24 A8 0.04576 0.03898 0.00013 0.12269 25 A9 0.02043 0.03041 -0.00014 0.14091 26 A10 -0.04607 -0.01233 0.00044 0.15885 27 A11 -0.00872 -0.02754 -0.00009 0.18035 28 A12 0.01818 -0.00499 -0.00006 0.23794 29 A13 -0.10836 -0.09510 0.00000 0.29951 30 A14 -0.00881 -0.03197 0.00044 0.36159 31 A15 -0.04608 -0.01271 0.00003 0.38051 32 A16 0.02029 0.03934 0.00002 0.38220 33 A17 0.04627 0.03830 0.00000 0.38236 34 A18 0.01832 -0.00572 0.00006 0.38509 35 A19 -0.00026 -0.00652 0.00006 0.38749 36 A20 0.01003 0.00312 0.00004 0.38759 37 A21 -0.00976 0.00285 -0.00001 0.38914 38 A22 -0.02048 -0.03927 0.00003 0.38939 39 A23 -0.04639 -0.03632 0.00013 0.39005 40 A24 -0.01843 0.00836 -0.00039 0.41407 41 A25 0.10818 0.08398 -0.00033 0.46476 42 A26 0.04612 0.01615 0.00027 0.48643 43 A27 0.00885 0.02513 0.000001000.00000 44 A28 0.10811 0.09484 0.000001000.00000 45 A29 0.00903 0.03219 0.000001000.00000 46 A30 0.04617 0.00301 0.000001000.00000 47 D1 0.16640 0.10664 0.000001000.00000 48 D2 0.16431 0.10314 0.000001000.00000 49 D3 -0.01364 -0.02422 0.000001000.00000 50 D4 -0.01572 -0.02772 0.000001000.00000 51 D5 0.05457 0.04160 0.000001000.00000 52 D6 0.16617 0.09904 0.000001000.00000 53 D7 -0.01386 -0.03281 0.000001000.00000 54 D8 0.05263 0.04115 0.000001000.00000 55 D9 0.16423 0.09859 0.000001000.00000 56 D10 -0.01580 -0.03326 0.000001000.00000 57 D11 0.00011 -0.00425 0.000001000.00000 58 D12 0.00079 0.01177 0.000001000.00000 59 D13 0.01202 -0.00296 0.000001000.00000 60 D14 -0.01185 -0.00079 0.000001000.00000 61 D15 -0.01117 0.01523 0.000001000.00000 62 D16 0.00006 0.00049 0.000001000.00000 63 D17 -0.00067 -0.01362 0.000001000.00000 64 D18 0.00001 0.00240 0.000001000.00000 65 D19 0.01124 -0.01234 0.000001000.00000 66 D20 -0.05440 -0.04199 0.000001000.00000 67 D21 -0.05246 -0.04100 0.000001000.00000 68 D22 0.01385 0.03961 0.000001000.00000 69 D23 0.01579 0.04061 0.000001000.00000 70 D24 -0.16604 -0.10654 0.000001000.00000 71 D25 -0.16411 -0.10554 0.000001000.00000 72 D26 0.01356 0.02895 0.000001000.00000 73 D27 -0.16617 -0.10591 0.000001000.00000 74 D28 0.01563 0.02801 0.000001000.00000 75 D29 -0.16410 -0.10685 0.000001000.00000 76 D30 0.05469 0.04539 0.000001000.00000 77 D31 0.05261 0.04189 0.000001000.00000 78 D32 -0.00042 0.00062 0.000001000.00000 79 D33 0.00051 0.01661 0.000001000.00000 80 D34 0.01177 0.00019 0.000001000.00000 81 D35 -0.01194 0.00226 0.000001000.00000 82 D36 -0.01100 0.01825 0.000001000.00000 83 D37 0.00025 0.00183 0.000001000.00000 84 D38 -0.00083 -0.01053 0.000001000.00000 85 D39 0.00010 0.00546 0.000001000.00000 86 D40 0.01136 -0.01096 0.000001000.00000 87 D41 -0.05479 -0.05281 0.000001000.00000 88 D42 -0.05271 -0.05376 0.000001000.00000 RFO step: Lambda0=2.678084973D-07 Lambda=-1.29529815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243998 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 0.00009 0.00000 0.00018 0.00018 2.61083 R2 2.02940 -0.00001 0.00000 0.00012 0.00012 2.02952 R3 2.02996 0.00007 0.00000 0.00012 0.00012 2.03008 R4 2.60906 0.00045 0.00000 0.00193 0.00193 2.61100 R5 2.03292 0.00046 0.00000 0.00160 0.00160 2.03452 R6 4.04413 0.00027 0.00000 -0.00099 -0.00099 4.04314 R7 2.02943 0.00002 0.00000 0.00004 0.00004 2.02947 R8 2.02991 0.00004 0.00000 0.00006 0.00006 2.02997 R9 2.61055 -0.00026 0.00000 -0.00023 -0.00023 2.61032 R10 2.03000 0.00002 0.00000 0.00005 0.00005 2.03005 R11 2.02935 0.00003 0.00000 0.00004 0.00004 2.02940 R12 2.61069 0.00023 0.00000 0.00014 0.00014 2.61083 R13 2.03465 -0.00026 0.00000 -0.00078 -0.00078 2.03387 R14 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R15 2.02948 0.00000 0.00000 -0.00007 -0.00007 2.02941 R16 4.04216 -0.00003 0.00000 0.00065 0.00065 4.04281 A1 2.08928 -0.00018 0.00000 -0.00293 -0.00295 2.08633 A2 2.07407 0.00010 0.00000 0.00067 0.00066 2.07474 A3 2.00142 0.00003 0.00000 0.00056 0.00057 2.00199 A4 2.12499 -0.00016 0.00000 -0.00138 -0.00138 2.12361 A5 2.04841 0.00021 0.00000 0.00184 0.00184 2.05025 A6 2.05063 -0.00008 0.00000 -0.00043 -0.00043 2.05020 A7 1.80363 0.00006 0.00000 0.00129 0.00129 1.80492 A8 2.08834 -0.00009 0.00000 -0.00120 -0.00120 2.08714 A9 2.07621 -0.00003 0.00000 -0.00130 -0.00130 2.07491 A10 1.76301 0.00010 0.00000 0.00203 0.00203 1.76504 A11 1.59494 -0.00009 0.00000 -0.00051 -0.00051 1.59443 A12 2.00062 0.00008 0.00000 0.00109 0.00109 2.00171 A13 1.80405 -0.00001 0.00000 -0.00011 -0.00012 1.80394 A14 1.59475 0.00000 0.00000 0.00181 0.00181 1.59656 A15 1.76504 -0.00006 0.00000 -0.00161 -0.00161 1.76344 A16 2.07338 0.00000 0.00000 -0.00042 -0.00042 2.07297 A17 2.08867 0.00005 0.00000 0.00038 0.00038 2.08905 A18 2.00193 -0.00001 0.00000 0.00001 0.00001 2.00194 A19 2.12303 0.00000 0.00000 -0.00043 -0.00043 2.12260 A20 2.05030 0.00004 0.00000 0.00068 0.00068 2.05098 A21 2.05097 -0.00006 0.00000 -0.00075 -0.00075 2.05022 A22 2.07378 -0.00003 0.00000 0.00029 0.00029 2.07407 A23 2.08710 0.00009 0.00000 0.00156 0.00156 2.08866 A24 2.00189 -0.00003 0.00000 -0.00027 -0.00027 2.00161 A25 1.80362 0.00005 0.00000 0.00067 0.00067 1.80428 A26 1.75981 0.00024 0.00000 0.00736 0.00737 1.76718 A27 1.59901 -0.00019 0.00000 -0.00464 -0.00464 1.59437 A28 1.80468 0.00010 0.00000 -0.00001 -0.00001 1.80467 A29 1.59376 0.00006 0.00000 0.00133 0.00133 1.59510 A30 1.76783 -0.00023 0.00000 -0.00446 -0.00446 1.76337 D1 3.06990 0.00011 0.00000 0.00538 0.00538 3.07528 D2 0.30026 0.00020 0.00000 0.00532 0.00532 0.30558 D3 -0.60179 0.00003 0.00000 0.00204 0.00204 -0.59975 D4 2.91176 0.00012 0.00000 0.00198 0.00198 2.91374 D5 -1.12822 0.00008 0.00000 0.00011 0.00011 -1.12811 D6 -3.06826 -0.00005 0.00000 -0.00275 -0.00275 -3.07101 D7 0.60284 0.00000 0.00000 -0.00015 -0.00015 0.60269 D8 1.64097 0.00005 0.00000 0.00063 0.00063 1.64160 D9 -0.29907 -0.00008 0.00000 -0.00223 -0.00223 -0.30130 D10 -2.91115 -0.00003 0.00000 0.00036 0.00036 -2.91079 D11 -0.00595 0.00004 0.00000 0.00223 0.00223 -0.00372 D12 2.08953 0.00003 0.00000 0.00230 0.00230 2.09183 D13 -2.17754 0.00001 0.00000 0.00253 0.00253 -2.17501 D14 2.16426 0.00001 0.00000 0.00227 0.00227 2.16654 D15 -2.02345 0.00000 0.00000 0.00234 0.00234 -2.02110 D16 -0.00733 -0.00002 0.00000 0.00257 0.00257 -0.00476 D17 -2.10435 0.00008 0.00000 0.00351 0.00351 -2.10083 D18 -0.00887 0.00008 0.00000 0.00358 0.00358 -0.00529 D19 2.00724 0.00006 0.00000 0.00381 0.00381 2.01105 D20 1.13343 -0.00007 0.00000 -0.00066 -0.00066 1.13277 D21 -1.63716 0.00001 0.00000 0.00101 0.00101 -1.63614 D22 -0.59672 -0.00007 0.00000 -0.00261 -0.00261 -0.59932 D23 2.91588 0.00002 0.00000 -0.00094 -0.00094 2.91495 D24 3.07646 -0.00014 0.00000 -0.00256 -0.00256 3.07391 D25 0.30588 -0.00005 0.00000 -0.00089 -0.00089 0.30499 D26 0.60093 0.00008 0.00000 -0.00016 -0.00016 0.60077 D27 -3.07476 0.00012 0.00000 0.00299 0.00299 -3.07177 D28 -2.91181 0.00001 0.00000 -0.00154 -0.00154 -2.91335 D29 -0.30431 0.00005 0.00000 0.00160 0.00160 -0.30271 D30 1.13340 -0.00014 0.00000 -0.00286 -0.00286 1.13053 D31 -1.63624 -0.00005 0.00000 -0.00292 -0.00292 -1.63916 D32 -0.00414 -0.00006 0.00000 0.00236 0.00236 -0.00178 D33 -2.09985 -0.00007 0.00000 0.00167 0.00167 -2.09817 D34 2.16716 -0.00002 0.00000 0.00218 0.00218 2.16934 D35 -2.17404 0.00001 0.00000 0.00225 0.00224 -2.17180 D36 2.01344 0.00001 0.00000 0.00156 0.00155 2.01500 D37 -0.00274 0.00006 0.00000 0.00207 0.00206 -0.00067 D38 2.09322 -0.00001 0.00000 0.00182 0.00182 2.09504 D39 -0.00249 -0.00001 0.00000 0.00113 0.00113 -0.00136 D40 -2.01867 0.00004 0.00000 0.00164 0.00164 -2.01702 D41 -1.12856 -0.00005 0.00000 -0.00183 -0.00183 -1.13039 D42 1.64189 -0.00011 0.00000 -0.00322 -0.00322 1.63868 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.008917 0.001800 NO RMS Displacement 0.002440 0.001200 NO Predicted change in Energy=-6.344728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573158 -0.152878 -1.045007 2 6 0 -2.000303 -0.548051 0.148508 3 6 0 -0.868727 0.066964 0.648837 4 6 0 0.632457 -0.399201 -0.802633 5 6 0 -0.049130 -1.157724 -1.734370 6 6 0 -1.071865 -0.623901 -2.494533 7 1 0 -3.415880 -0.694151 -1.432647 8 1 0 -2.224036 -1.539931 0.502389 9 1 0 -0.021368 -2.227628 -1.620752 10 1 0 -1.007804 0.403811 -2.800665 11 1 0 -1.623591 -1.257544 -3.163410 12 1 0 -2.544147 0.886425 -1.315310 13 1 0 -0.413575 -0.309116 1.545929 14 1 0 -0.735540 1.120333 0.485699 15 1 0 0.798900 0.642449 -1.005823 16 1 0 1.379618 -0.860890 -0.184671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381594 0.000000 3 C 2.412990 1.381679 0.000000 4 C 3.224187 2.803257 2.139539 0.000000 5 C 2.802794 2.779210 2.802012 1.381322 0.000000 6 C 2.139362 2.802395 3.224800 2.411996 1.381593 7 H 1.073975 2.127264 3.376368 4.107669 3.411883 8 H 2.107187 1.076621 2.107230 3.341242 3.143150 9 H 3.338818 3.141249 3.336795 2.107119 1.076279 10 H 2.417141 3.254031 3.468698 2.706919 2.120007 11 H 2.570913 3.407945 4.105772 3.376354 2.128625 12 H 1.074270 2.120436 2.708583 3.465037 3.252578 13 H 3.376559 2.127811 1.073952 2.572555 3.407831 14 H 2.709422 2.120573 1.074216 2.416650 3.254137 15 H 3.464803 3.253508 2.418691 1.074256 2.119094 16 H 4.106811 3.410681 2.571129 1.073910 2.128614 6 7 8 9 10 6 C 0.000000 7 H 2.574286 0.000000 8 H 3.338885 2.424912 0.000000 9 H 2.106888 3.729564 3.135666 0.000000 10 H 1.074250 2.979232 4.020885 3.047904 0.000000 11 H 1.073919 2.554457 3.725367 2.426515 1.808556 12 H 2.416457 1.808842 3.048557 4.019333 2.190786 13 H 4.105821 4.246645 2.425210 3.723222 4.444575 14 H 3.469474 3.762530 3.048426 4.019455 3.374569 15 H 2.705487 4.442190 4.021894 3.047675 2.557848 16 H 3.376595 4.958029 3.730881 2.427563 3.760675 11 12 13 14 15 11 H 0.000000 12 H 2.976491 0.000000 13 H 4.953940 3.762358 0.000000 14 H 4.445101 2.563085 1.808611 0.000000 15 H 3.759470 3.366195 2.981109 2.192605 0.000000 16 H 4.248468 4.441552 2.552445 2.974648 1.808743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070791 -1.205065 0.179864 2 6 0 1.389904 0.001112 -0.413521 3 6 0 1.068106 1.207922 0.177318 4 6 0 -1.071429 1.204557 0.179614 5 6 0 -1.389304 -0.001026 -0.415008 6 6 0 -1.068568 -1.207436 0.177024 7 1 0 1.282056 -2.122065 -0.337728 8 1 0 1.569709 0.000203 -1.475021 9 1 0 -1.565957 -0.000453 -1.476691 10 1 0 -1.096010 -1.282350 1.248307 11 1 0 -1.272396 -2.125188 -0.342098 12 1 0 1.094771 -1.278472 1.251355 13 1 0 1.273404 2.124568 -0.343244 14 1 0 1.094521 1.284611 1.248468 15 1 0 -1.098063 1.275496 1.251194 16 1 0 -1.279031 2.123272 -0.336281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355335 3.7593427 2.3808379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8420143286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602800292 A.U. after 15 cycles Convg = 0.5576D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070099 -0.000137949 0.000303013 2 6 0.000087171 0.000268449 0.000121270 3 6 -0.000164862 -0.000185617 0.000019373 4 6 0.000038461 -0.000058068 -0.000019984 5 6 -0.000058870 0.000094190 -0.000262278 6 6 -0.000078772 -0.000107808 0.000036180 7 1 0.000096629 0.000019993 -0.000245917 8 1 0.000079820 0.000164141 -0.000123986 9 1 0.000007575 -0.000035287 0.000061604 10 1 0.000003977 -0.000013079 -0.000015454 11 1 0.000065328 -0.000033816 -0.000032693 12 1 -0.000045819 -0.000022610 0.000073983 13 1 0.000051329 0.000050085 0.000004885 14 1 -0.000029800 0.000000399 -0.000028476 15 1 0.000027854 0.000031442 0.000117648 16 1 -0.000009922 -0.000034468 -0.000009168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303013 RMS 0.000106113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208563 RMS 0.000062896 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 16 17 18 21 22 23 24 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20847 -0.00040 0.01111 0.01717 0.01824 Eigenvalues --- 0.02069 0.02472 0.03458 0.04046 0.04392 Eigenvalues --- 0.04722 0.05144 0.05468 0.05744 0.06096 Eigenvalues --- 0.06254 0.06724 0.07032 0.07149 0.07692 Eigenvalues --- 0.08317 0.09453 0.10458 0.12257 0.14402 Eigenvalues --- 0.15844 0.18073 0.23987 0.29953 0.36328 Eigenvalues --- 0.38053 0.38224 0.38237 0.38520 0.38755 Eigenvalues --- 0.38763 0.38925 0.38947 0.39084 0.41614 Eigenvalues --- 0.46631 0.487681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.56877 -0.55576 -0.23257 0.23147 0.22278 R4 D29 D27 D1 D24 1 -0.22226 -0.10896 -0.10765 0.10601 -0.10532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.22278 -0.00002 -0.20847 2 R2 0.00417 -0.00179 0.00006 -0.00040 3 R3 0.00346 -0.00282 0.00004 0.01111 4 R4 -0.06466 -0.22226 0.00000 0.01717 5 R5 0.00000 0.00202 0.00000 0.01824 6 R6 0.57954 0.56877 0.00000 0.02069 7 R7 -0.00417 0.00155 -0.00005 0.02472 8 R8 -0.00346 0.00350 0.00000 0.03458 9 R9 -0.06446 -0.23257 -0.00006 0.04046 10 R10 -0.00346 0.00261 -0.00007 0.04392 11 R11 -0.00417 0.00163 -0.00018 0.04722 12 R12 0.06454 0.23147 -0.00002 0.05144 13 R13 0.00000 0.00123 -0.00006 0.05468 14 R14 0.00346 -0.00286 0.00004 0.05744 15 R15 0.00417 -0.00218 0.00008 0.06096 16 R16 -0.57941 -0.55576 -0.00006 0.06254 17 A1 -0.04643 -0.03847 -0.00016 0.06724 18 A2 -0.02035 -0.03064 -0.00001 0.07032 19 A3 -0.01841 0.00504 0.00001 0.07149 20 A4 0.00017 -0.00246 -0.00003 0.07692 21 A5 -0.00996 -0.00844 -0.00012 0.08317 22 A6 0.00980 0.01164 -0.00004 0.09453 23 A7 -0.10833 -0.08662 0.00000 0.10458 24 A8 0.04619 0.03962 0.00002 0.12257 25 A9 0.02045 0.03066 0.00026 0.14402 26 A10 -0.04617 -0.01280 -0.00003 0.15844 27 A11 -0.00874 -0.02810 0.00008 0.18073 28 A12 0.01832 -0.00486 0.00022 0.23987 29 A13 -0.10817 -0.09498 -0.00003 0.29953 30 A14 -0.00898 -0.03260 0.00014 0.36328 31 A15 -0.04606 -0.01191 -0.00001 0.38053 32 A16 0.02048 0.03906 0.00003 0.38224 33 A17 0.04602 0.03832 0.00001 0.38237 34 A18 0.01836 -0.00565 0.00004 0.38520 35 A19 -0.00015 -0.00635 -0.00002 0.38755 36 A20 0.01002 0.00310 -0.00002 0.38763 37 A21 -0.00985 0.00257 0.00003 0.38925 38 A22 -0.02053 -0.04002 0.00003 0.38947 39 A23 -0.04591 -0.03609 -0.00013 0.39084 40 A24 -0.01828 0.00851 0.00017 0.41614 41 A25 0.10817 0.08329 0.00013 0.46631 42 A26 0.04630 0.01514 -0.00015 0.48768 43 A27 0.00886 0.02612 0.000001000.00000 44 A28 0.10810 0.09500 0.000001000.00000 45 A29 0.00903 0.03182 0.000001000.00000 46 A30 0.04602 0.00471 0.000001000.00000 47 D1 0.16607 0.10601 0.000001000.00000 48 D2 0.16403 0.10135 0.000001000.00000 49 D3 -0.01369 -0.02357 0.000001000.00000 50 D4 -0.01573 -0.02823 0.000001000.00000 51 D5 0.05452 0.04070 0.000001000.00000 52 D6 0.16605 0.09856 0.000001000.00000 53 D7 -0.01382 -0.03432 0.000001000.00000 54 D8 0.05256 0.04128 0.000001000.00000 55 D9 0.16409 0.09914 0.000001000.00000 56 D10 -0.01579 -0.03374 0.000001000.00000 57 D11 0.00011 -0.00471 0.000001000.00000 58 D12 0.00075 0.01065 0.000001000.00000 59 D13 0.01194 -0.00404 0.000001000.00000 60 D14 -0.01193 -0.00116 0.000001000.00000 61 D15 -0.01129 0.01420 0.000001000.00000 62 D16 -0.00010 -0.00049 0.000001000.00000 63 D17 -0.00068 -0.01413 0.000001000.00000 64 D18 -0.00003 0.00123 0.000001000.00000 65 D19 0.01115 -0.01346 0.000001000.00000 66 D20 -0.05454 -0.04188 0.000001000.00000 67 D21 -0.05258 -0.04046 0.000001000.00000 68 D22 0.01372 0.04046 0.000001000.00000 69 D23 0.01568 0.04188 0.000001000.00000 70 D24 -0.16615 -0.10532 0.000001000.00000 71 D25 -0.16419 -0.10391 0.000001000.00000 72 D26 0.01356 0.02909 0.000001000.00000 73 D27 -0.16635 -0.10765 0.000001000.00000 74 D28 0.01564 0.02779 0.000001000.00000 75 D29 -0.16427 -0.10896 0.000001000.00000 76 D30 0.05469 0.04708 0.000001000.00000 77 D31 0.05265 0.04242 0.000001000.00000 78 D32 -0.00008 -0.00081 0.000001000.00000 79 D33 0.00071 0.01586 0.000001000.00000 80 D34 0.01189 -0.00068 0.000001000.00000 81 D35 -0.01207 0.00166 0.000001000.00000 82 D36 -0.01127 0.01833 0.000001000.00000 83 D37 -0.00009 0.00179 0.000001000.00000 84 D38 -0.00083 -0.01140 0.000001000.00000 85 D39 -0.00003 0.00527 0.000001000.00000 86 D40 0.01115 -0.01127 0.000001000.00000 87 D41 -0.05484 -0.05214 0.000001000.00000 88 D42 -0.05276 -0.05345 0.000001000.00000 RFO step: Lambda0=2.055848380D-09 Lambda=-4.08282633D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09571490 RMS(Int)= 0.00363461 Iteration 2 RMS(Cart)= 0.00478685 RMS(Int)= 0.00112915 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00112914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 -0.00008 0.00000 -0.00077 -0.00076 2.61007 R2 2.02952 0.00000 0.00000 0.00041 0.00041 2.02992 R3 2.03008 -0.00004 0.00000 -0.00128 -0.00128 2.02879 R4 2.61100 -0.00019 0.00000 -0.00795 -0.00794 2.60305 R5 2.03452 -0.00021 0.00000 -0.00755 -0.00755 2.02697 R6 4.04314 0.00006 0.00000 -0.00557 -0.00552 4.03762 R7 2.02947 0.00001 0.00000 -0.00026 -0.00026 2.02921 R8 2.02997 0.00000 0.00000 0.00155 0.00155 2.03152 R9 2.61032 0.00010 0.00000 0.00803 0.00804 2.61836 R10 2.03005 0.00001 0.00000 -0.00074 -0.00074 2.02931 R11 2.02940 0.00000 0.00000 0.00079 0.00079 2.03018 R12 2.61083 -0.00009 0.00000 -0.00403 -0.00407 2.60677 R13 2.03387 0.00004 0.00000 0.00276 0.00276 2.03663 R14 2.03004 -0.00001 0.00000 0.00041 0.00041 2.03045 R15 2.02941 0.00001 0.00000 -0.00064 -0.00064 2.02878 R16 4.04281 0.00005 0.00000 -0.00142 -0.00147 4.04134 A1 2.08633 0.00016 0.00000 0.00387 0.00439 2.09072 A2 2.07474 -0.00007 0.00000 0.00661 0.00697 2.08171 A3 2.00199 -0.00004 0.00000 -0.01151 -0.01173 1.99026 A4 2.12361 0.00016 0.00000 0.00550 0.00345 2.12706 A5 2.05025 -0.00009 0.00000 -0.00025 0.00057 2.05082 A6 2.05020 -0.00008 0.00000 -0.00575 -0.00489 2.04531 A7 1.80492 -0.00006 0.00000 -0.01063 -0.01427 1.79065 A8 2.08714 0.00004 0.00000 0.01605 0.01657 2.10371 A9 2.07491 -0.00001 0.00000 -0.01502 -0.01475 2.06016 A10 1.76504 0.00000 0.00000 -0.01756 -0.01551 1.74953 A11 1.59443 0.00003 0.00000 0.02785 0.02860 1.62303 A12 2.00171 -0.00001 0.00000 -0.00093 -0.00108 2.00063 A13 1.80394 0.00003 0.00000 0.01092 0.00697 1.81090 A14 1.59656 -0.00007 0.00000 -0.01456 -0.01365 1.58291 A15 1.76344 0.00001 0.00000 0.00922 0.01123 1.77467 A16 2.07297 0.00006 0.00000 0.01623 0.01658 2.08955 A17 2.08905 -0.00003 0.00000 -0.01939 -0.01881 2.07024 A18 2.00194 -0.00002 0.00000 0.00081 0.00057 2.00251 A19 2.12260 0.00007 0.00000 -0.00120 -0.00334 2.11926 A20 2.05098 -0.00009 0.00000 -0.00394 -0.00310 2.04788 A21 2.05022 0.00001 0.00000 0.00424 0.00513 2.05535 A22 2.07407 0.00001 0.00000 -0.01660 -0.01638 2.05769 A23 2.08866 -0.00003 0.00000 0.01393 0.01453 2.10318 A24 2.00161 0.00000 0.00000 0.00635 0.00615 2.00776 A25 1.80428 0.00002 0.00000 0.00995 0.00581 1.81009 A26 1.76718 -0.00019 0.00000 0.01060 0.01254 1.77973 A27 1.59437 0.00007 0.00000 -0.02070 -0.01971 1.57465 A28 1.80467 -0.00005 0.00000 -0.01098 -0.01483 1.78984 A29 1.59510 0.00000 0.00000 0.01739 0.01811 1.61320 A30 1.76337 0.00010 0.00000 -0.01359 -0.01148 1.75190 D1 3.07528 -0.00014 0.00000 -0.05003 -0.05134 3.02394 D2 0.30558 -0.00008 0.00000 -0.04728 -0.04763 0.25795 D3 -0.59975 -0.00006 0.00000 -0.05557 -0.05562 -0.65537 D4 2.91374 0.00000 0.00000 -0.05282 -0.05191 2.86183 D5 -1.12811 0.00002 0.00000 -0.06962 -0.06827 -1.19637 D6 -3.07101 0.00005 0.00000 -0.04795 -0.04660 -3.11761 D7 0.60269 0.00002 0.00000 -0.04781 -0.04766 0.55503 D8 1.64160 -0.00004 0.00000 -0.07125 -0.07087 1.57074 D9 -0.30130 -0.00001 0.00000 -0.04959 -0.04920 -0.35050 D10 -2.91079 -0.00005 0.00000 -0.04945 -0.05026 -2.96105 D11 -0.00372 0.00000 0.00000 0.14900 0.14878 0.14506 D12 2.09183 0.00004 0.00000 0.16352 0.16322 2.25505 D13 -2.17501 0.00001 0.00000 0.16214 0.16195 -2.01306 D14 2.16654 0.00001 0.00000 0.15502 0.15507 2.32161 D15 -2.02110 0.00006 0.00000 0.16953 0.16951 -1.85159 D16 -0.00476 0.00003 0.00000 0.16816 0.16824 0.16349 D17 -2.10083 0.00001 0.00000 0.15834 0.15841 -1.94242 D18 -0.00529 0.00005 0.00000 0.17285 0.17286 0.16757 D19 2.01105 0.00002 0.00000 0.17148 0.17159 2.18265 D20 1.13277 -0.00004 0.00000 -0.07018 -0.07136 1.06140 D21 -1.63614 -0.00001 0.00000 -0.06832 -0.06855 -1.70470 D22 -0.59932 0.00001 0.00000 -0.06474 -0.06482 -0.66415 D23 2.91495 0.00004 0.00000 -0.06288 -0.06201 2.85294 D24 3.07391 -0.00002 0.00000 -0.06024 -0.06159 3.01232 D25 0.30499 0.00001 0.00000 -0.05839 -0.05878 0.24622 D26 0.60077 0.00004 0.00000 -0.06229 -0.06212 0.53865 D27 -3.07177 0.00000 0.00000 -0.05291 -0.05152 -3.12330 D28 -2.91335 0.00000 0.00000 -0.06581 -0.06663 -2.97998 D29 -0.30271 -0.00004 0.00000 -0.05643 -0.05603 -0.35874 D30 1.13053 0.00002 0.00000 -0.07205 -0.07332 1.05721 D31 -1.63916 0.00008 0.00000 -0.06930 -0.06961 -1.70878 D32 -0.00178 0.00005 0.00000 0.15565 0.15541 0.15363 D33 -2.09817 0.00005 0.00000 0.16973 0.16981 -1.92836 D34 2.16934 0.00004 0.00000 0.16089 0.16089 2.33023 D35 -2.17180 -0.00005 0.00000 0.14287 0.14266 -2.02914 D36 2.01500 -0.00005 0.00000 0.15695 0.15706 2.17206 D37 -0.00067 -0.00006 0.00000 0.14811 0.14814 0.14747 D38 2.09504 0.00000 0.00000 0.15820 0.15791 2.25295 D39 -0.00136 0.00000 0.00000 0.17228 0.17232 0.17096 D40 -2.01702 -0.00001 0.00000 0.16343 0.16339 -1.85364 D41 -1.13039 0.00007 0.00000 -0.07092 -0.06954 -1.19993 D42 1.63868 0.00003 0.00000 -0.07444 -0.07405 1.56463 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.304286 0.001800 NO RMS Displacement 0.095757 0.001200 NO Predicted change in Energy=-1.807710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592426 -0.225994 -1.035408 2 6 0 -1.980474 -0.544673 0.161107 3 6 0 -0.868747 0.132008 0.612332 4 6 0 0.637383 -0.465054 -0.780589 5 6 0 -0.067452 -1.159701 -1.750380 6 6 0 -1.060248 -0.552701 -2.491168 7 1 0 -3.389103 -0.842598 -1.408220 8 1 0 -2.152377 -1.525599 0.559560 9 1 0 -0.082309 -2.234805 -1.676564 10 1 0 -0.965074 0.498194 -2.693761 11 1 0 -1.608534 -1.109487 -3.227341 12 1 0 -2.660738 0.803477 -1.332261 13 1 0 -0.396946 -0.148095 1.535381 14 1 0 -0.772031 1.171862 0.357284 15 1 0 0.905932 0.560814 -0.949896 16 1 0 1.314994 -1.008681 -0.148536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381192 0.000000 3 C 2.411283 1.377475 0.000000 4 C 3.248653 2.783218 2.136618 0.000000 5 C 2.785407 2.773391 2.809447 1.385576 0.000000 6 C 2.138585 2.807391 3.183899 2.411579 1.379442 7 H 1.074190 2.129737 3.374119 4.092560 3.354250 8 H 2.103935 1.072628 2.097176 3.271623 3.133148 9 H 3.278276 3.136337 3.385163 2.110153 1.077737 10 H 2.433692 3.204509 3.327705 2.675059 2.108153 11 H 2.559917 3.455276 4.102643 3.383198 2.135150 12 H 1.073591 2.123774 2.728286 3.576467 3.279333 13 H 3.381591 2.133885 1.073812 2.556172 3.453714 14 H 2.684667 2.108391 1.075035 2.441453 3.221004 15 H 3.586766 3.284474 2.402898 1.073866 2.132704 16 H 4.082533 3.342349 2.578530 1.074327 2.121290 6 7 8 9 10 6 C 0.000000 7 H 2.584643 0.000000 8 H 3.383226 2.422425 0.000000 9 H 2.109364 3.597935 3.128643 0.000000 10 H 1.074468 3.053891 4.011175 3.046842 0.000000 11 H 1.073582 2.559464 3.848316 2.449614 1.812012 12 H 2.396634 1.801624 3.043356 3.999750 2.195941 13 H 4.100826 4.254424 2.435422 3.843168 4.315796 14 H 3.342285 3.744880 3.036868 4.027112 3.130491 15 H 2.735197 4.541691 3.998103 3.052892 2.558447 16 H 3.367138 4.872671 3.576488 2.406388 3.734642 11 12 13 14 15 11 H 0.000000 12 H 2.891003 0.000000 13 H 5.007568 3.775396 0.000000 14 H 4.330569 2.560759 1.808559 0.000000 15 H 3.781429 3.595306 2.894243 2.213065 0.000000 16 H 4.246907 4.526762 2.550867 3.060440 1.809095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130773 1.166666 0.105666 2 6 0 -1.382590 -0.088738 -0.412252 3 6 0 -1.001597 -1.237044 0.246287 4 6 0 1.129551 -1.166713 0.110642 5 6 0 1.385034 0.090007 -0.413959 6 6 0 1.001840 1.237516 0.248796 7 1 0 -1.343670 2.039461 -0.483220 8 1 0 -1.554445 -0.163532 -1.468379 9 1 0 1.557690 0.157350 -1.475642 10 1 0 0.976257 1.213077 1.322682 11 1 0 1.192384 2.203456 -0.179258 12 1 0 -1.211212 1.323450 1.164697 13 1 0 -1.188709 -2.201778 -0.186554 14 1 0 -0.989921 -1.222927 1.321167 15 1 0 1.215306 -1.329515 1.168626 16 1 0 1.337528 -2.029194 -0.495206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397715 3.7712560 2.3919780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0793521753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601908391 A.U. after 14 cycles Convg = 0.7782D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618217 0.002323256 -0.001694745 2 6 -0.002930420 -0.001087166 -0.000182541 3 6 0.001725463 0.002509323 0.000129397 4 6 -0.001411305 -0.001666389 0.000393675 5 6 0.001810853 0.000618186 0.001004642 6 6 0.001569760 -0.000867030 0.000135943 7 1 0.000025460 -0.000533541 0.000991316 8 1 -0.000703017 -0.002776792 0.000889356 9 1 -0.000299453 0.001096036 -0.000528468 10 1 -0.000931927 0.000045289 -0.001091205 11 1 -0.000254930 -0.000467856 0.000551384 12 1 0.000831858 0.000768659 0.000274210 13 1 -0.000348769 -0.001014414 -0.000268925 14 1 0.001229705 -0.000001792 0.000220230 15 1 -0.000728714 0.000033069 -0.000600389 16 1 0.001033654 0.001021162 -0.000223880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930420 RMS 0.001138828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002982436 RMS 0.000680321 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 14 15 19 20 23 24 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20787 0.00300 0.00924 0.01596 0.01666 Eigenvalues --- 0.02016 0.02749 0.03409 0.04104 0.04396 Eigenvalues --- 0.04759 0.05115 0.05467 0.05751 0.06078 Eigenvalues --- 0.06318 0.06810 0.07039 0.07144 0.07694 Eigenvalues --- 0.08339 0.09453 0.10417 0.12252 0.13827 Eigenvalues --- 0.15563 0.18069 0.23232 0.29951 0.36328 Eigenvalues --- 0.38052 0.38222 0.38234 0.38519 0.38755 Eigenvalues --- 0.38762 0.38919 0.38944 0.39060 0.41577 Eigenvalues --- 0.46701 0.486541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.56172 -0.56089 -0.23309 0.23156 0.22425 R4 D9 D25 D1 D24 1 -0.22200 0.11069 -0.10818 0.10797 -0.10080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06569 0.22425 -0.00072 -0.20787 2 R2 0.00418 -0.00152 -0.00219 0.00300 3 R3 0.00347 -0.00257 -0.00034 0.00924 4 R4 -0.06381 -0.22200 -0.00010 0.01596 5 R5 0.00000 0.00382 -0.00026 0.01666 6 R6 0.57945 0.56172 0.00021 0.02016 7 R7 -0.00417 0.00118 0.00064 0.02749 8 R8 -0.00346 0.00319 -0.00011 0.03409 9 R9 -0.06551 -0.23309 0.00014 0.04104 10 R10 -0.00346 0.00239 0.00025 0.04396 11 R11 -0.00417 0.00165 -0.00028 0.04759 12 R12 0.06369 0.23156 0.00018 0.05115 13 R13 0.00000 0.00091 0.00038 0.05467 14 R14 0.00347 -0.00281 0.00009 0.05751 15 R15 0.00418 -0.00194 -0.00006 0.06078 16 R16 -0.57908 -0.56089 0.00045 0.06318 17 A1 -0.04532 -0.04344 0.00169 0.06810 18 A2 -0.02178 -0.03305 -0.00007 0.07039 19 A3 -0.01788 0.00836 -0.00029 0.07144 20 A4 -0.00814 -0.01602 0.00007 0.07694 21 A5 -0.00580 -0.00149 0.00075 0.08339 22 A6 0.01395 0.02150 -0.00098 0.09453 23 A7 -0.10828 -0.08638 0.00025 0.10417 24 A8 0.04700 0.04646 -0.00049 0.12252 25 A9 0.01892 0.02817 -0.00066 0.13827 26 A10 -0.04643 -0.01829 0.00249 0.15563 27 A11 -0.00841 -0.03554 -0.00025 0.18069 28 A12 0.01880 -0.00331 -0.00065 0.23232 29 A13 -0.10778 -0.09188 -0.00036 0.29951 30 A14 -0.00906 -0.03743 -0.00218 0.36328 31 A15 -0.04643 -0.00637 0.00016 0.38052 32 A16 0.02274 0.03913 0.00027 0.38222 33 A17 0.04433 0.03763 0.00000 0.38234 34 A18 0.01831 -0.00657 -0.00051 0.38519 35 A19 0.00836 0.00185 0.00034 0.38755 36 A20 0.00577 0.00349 0.00038 0.38762 37 A21 -0.01404 -0.00266 -0.00027 0.38919 38 A22 -0.01813 -0.03013 0.00038 0.38944 39 A23 -0.04683 -0.03971 0.00127 0.39060 40 A24 -0.01840 0.00556 -0.00330 0.41577 41 A25 0.10745 0.08076 -0.00153 0.46701 42 A26 0.04480 0.01594 0.00132 0.48654 43 A27 0.00961 0.03635 0.000001000.00000 44 A28 0.10832 0.09943 0.000001000.00000 45 A29 0.00903 0.02694 0.000001000.00000 46 A30 0.04617 0.00124 0.000001000.00000 47 D1 0.16740 0.10797 0.000001000.00000 48 D2 0.16437 0.09128 0.000001000.00000 49 D3 -0.01266 -0.02960 0.000001000.00000 50 D4 -0.01569 -0.04630 0.000001000.00000 51 D5 0.05217 0.03567 0.000001000.00000 52 D6 0.16557 0.09870 0.000001000.00000 53 D7 -0.01464 -0.04736 0.000001000.00000 54 D8 0.05118 0.04766 0.000001000.00000 55 D9 0.16458 0.11069 0.000001000.00000 56 D10 -0.01563 -0.03536 0.000001000.00000 57 D11 -0.00654 -0.00566 0.000001000.00000 58 D12 -0.00281 0.00940 0.000001000.00000 59 D13 0.00869 -0.00684 0.000001000.00000 60 D14 -0.01425 0.00541 0.000001000.00000 61 D15 -0.01052 0.02047 0.000001000.00000 62 D16 0.00098 0.00423 0.000001000.00000 63 D17 -0.00358 -0.00866 0.000001000.00000 64 D18 0.00016 0.00641 0.000001000.00000 65 D19 0.01165 -0.00983 0.000001000.00000 66 D20 -0.05651 -0.04808 0.000001000.00000 67 D21 -0.05376 -0.05546 0.000001000.00000 68 D22 0.01309 0.04024 0.000001000.00000 69 D23 0.01584 0.03286 0.000001000.00000 70 D24 -0.16645 -0.10080 0.000001000.00000 71 D25 -0.16369 -0.10818 0.000001000.00000 72 D26 0.01416 0.03297 0.000001000.00000 73 D27 -0.16613 -0.10038 0.000001000.00000 74 D28 0.01550 0.04165 0.000001000.00000 75 D29 -0.16479 -0.09170 0.000001000.00000 76 D30 0.05626 0.05147 0.000001000.00000 77 D31 0.05324 0.03478 0.000001000.00000 78 D32 0.00634 -0.00126 0.000001000.00000 79 D33 0.00386 0.00528 0.000001000.00000 80 D34 0.01441 -0.00664 0.000001000.00000 81 D35 -0.00934 0.00534 0.000001000.00000 82 D36 -0.01182 0.01188 0.000001000.00000 83 D37 -0.00128 -0.00004 0.000001000.00000 84 D38 0.00222 -0.01341 0.000001000.00000 85 D39 -0.00026 -0.00687 0.000001000.00000 86 D40 0.01029 -0.01878 0.000001000.00000 87 D41 -0.05298 -0.04631 0.000001000.00000 88 D42 -0.05164 -0.03762 0.000001000.00000 RFO step: Lambda0=2.460778842D-06 Lambda=-1.31659869D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06545637 RMS(Int)= 0.00170084 Iteration 2 RMS(Cart)= 0.00223629 RMS(Int)= 0.00052969 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00052969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61007 0.00074 0.00000 0.00220 0.00219 2.61226 R2 2.02992 -0.00006 0.00000 -0.00023 -0.00023 2.02969 R3 2.02879 0.00061 0.00000 0.00103 0.00103 2.02983 R4 2.60305 0.00293 0.00000 0.00712 0.00715 2.61020 R5 2.02697 0.00298 0.00000 0.00726 0.00726 2.03423 R6 4.03762 -0.00004 0.00000 0.00326 0.00328 4.04090 R7 2.02921 -0.00012 0.00000 0.00012 0.00012 2.02934 R8 2.03152 0.00006 0.00000 -0.00115 -0.00115 2.03037 R9 2.61836 -0.00124 0.00000 -0.00680 -0.00682 2.61154 R10 2.02931 -0.00006 0.00000 0.00060 0.00060 2.02991 R11 2.03018 0.00000 0.00000 -0.00051 -0.00051 2.02968 R12 2.60677 -0.00011 0.00000 0.00271 0.00271 2.60948 R13 2.03663 -0.00113 0.00000 -0.00261 -0.00261 2.03402 R14 2.03045 0.00017 0.00000 -0.00011 -0.00011 2.03034 R15 2.02878 -0.00001 0.00000 0.00046 0.00046 2.02923 R16 4.04134 0.00086 0.00000 -0.00071 -0.00073 4.04061 A1 2.09072 -0.00135 0.00000 -0.00730 -0.00700 2.08372 A2 2.08171 0.00063 0.00000 -0.00402 -0.00393 2.07778 A3 1.99026 0.00063 0.00000 0.01027 0.01018 2.00044 A4 2.12706 -0.00123 0.00000 -0.00449 -0.00544 2.12161 A5 2.05082 0.00025 0.00000 -0.00028 0.00009 2.05091 A6 2.04531 0.00085 0.00000 0.00459 0.00499 2.05030 A7 1.79065 0.00055 0.00000 0.01520 0.01348 1.80413 A8 2.10371 -0.00040 0.00000 -0.01186 -0.01168 2.09204 A9 2.06016 0.00048 0.00000 0.01135 0.01157 2.07173 A10 1.74953 -0.00010 0.00000 0.00821 0.00920 1.75873 A11 1.62303 -0.00084 0.00000 -0.02473 -0.02440 1.59864 A12 2.00063 0.00010 0.00000 0.00078 0.00069 2.00132 A13 1.81090 0.00020 0.00000 -0.00270 -0.00454 1.80637 A14 1.58291 -0.00020 0.00000 0.00761 0.00803 1.59094 A15 1.77467 0.00030 0.00000 -0.00565 -0.00473 1.76994 A16 2.08955 -0.00033 0.00000 -0.01198 -0.01187 2.07768 A17 2.07024 0.00024 0.00000 0.01292 0.01325 2.08349 A18 2.00251 -0.00009 0.00000 -0.00120 -0.00132 2.00119 A19 2.11926 0.00024 0.00000 0.00329 0.00228 2.12153 A20 2.04788 0.00028 0.00000 0.00275 0.00315 2.05103 A21 2.05535 -0.00053 0.00000 -0.00442 -0.00400 2.05136 A22 2.05769 0.00016 0.00000 0.01135 0.01151 2.06920 A23 2.10318 0.00010 0.00000 -0.01010 -0.00987 2.09332 A24 2.00776 -0.00022 0.00000 -0.00513 -0.00524 2.00252 A25 1.81009 -0.00012 0.00000 0.00103 -0.00090 1.80919 A26 1.77973 0.00081 0.00000 -0.01005 -0.00916 1.77057 A27 1.57465 -0.00033 0.00000 0.01288 0.01335 1.58801 A28 1.78984 0.00069 0.00000 0.01336 0.01151 1.80135 A29 1.61320 -0.00044 0.00000 -0.01310 -0.01276 1.60044 A30 1.75190 -0.00040 0.00000 0.00702 0.00802 1.75992 D1 3.02394 -0.00013 0.00000 0.03172 0.03112 3.05506 D2 0.25795 0.00007 0.00000 0.03126 0.03111 0.28906 D3 -0.65537 -0.00012 0.00000 0.03264 0.03263 -0.62275 D4 2.86183 0.00008 0.00000 0.03218 0.03261 2.89444 D5 -1.19637 0.00044 0.00000 0.04902 0.04963 -1.14674 D6 -3.11761 0.00036 0.00000 0.03338 0.03404 -3.08357 D7 0.55503 -0.00006 0.00000 0.03240 0.03250 0.58753 D8 1.57074 0.00012 0.00000 0.04849 0.04865 1.61938 D9 -0.35050 0.00004 0.00000 0.03285 0.03306 -0.31744 D10 -2.96105 -0.00038 0.00000 0.03187 0.03151 -2.92953 D11 0.14506 0.00004 0.00000 -0.10110 -0.10116 0.04390 D12 2.25505 -0.00033 0.00000 -0.11179 -0.11192 2.14313 D13 -2.01306 -0.00044 0.00000 -0.11187 -0.11194 -2.12500 D14 2.32161 -0.00023 0.00000 -0.10509 -0.10502 2.21658 D15 -1.85159 -0.00060 0.00000 -0.11578 -0.11579 -1.96738 D16 0.16349 -0.00071 0.00000 -0.11586 -0.11580 0.04768 D17 -1.94242 -0.00033 0.00000 -0.10868 -0.10858 -2.05100 D18 0.16757 -0.00070 0.00000 -0.11937 -0.11934 0.04823 D19 2.18265 -0.00081 0.00000 -0.11945 -0.11936 2.06329 D20 1.06140 -0.00023 0.00000 0.04976 0.04917 1.11058 D21 -1.70470 -0.00007 0.00000 0.04589 0.04575 -1.65895 D22 -0.66415 0.00000 0.00000 0.04633 0.04630 -0.61785 D23 2.85294 0.00016 0.00000 0.04246 0.04287 2.89581 D24 3.01232 0.00040 0.00000 0.04714 0.04654 3.05886 D25 0.24622 0.00056 0.00000 0.04327 0.04311 0.28933 D26 0.53865 0.00025 0.00000 0.04175 0.04184 0.58049 D27 -3.12330 0.00027 0.00000 0.03224 0.03291 -3.09039 D28 -2.97998 0.00026 0.00000 0.04711 0.04674 -2.93324 D29 -0.35874 0.00028 0.00000 0.03761 0.03781 -0.32093 D30 1.05721 -0.00038 0.00000 0.04730 0.04670 1.10391 D31 -1.70878 -0.00018 0.00000 0.04684 0.04669 -1.66209 D32 0.15363 -0.00120 0.00000 -0.10648 -0.10655 0.04708 D33 -1.92836 -0.00137 0.00000 -0.11693 -0.11687 -2.04523 D34 2.33023 -0.00100 0.00000 -0.10968 -0.10966 2.22057 D35 -2.02914 0.00000 0.00000 -0.09428 -0.09435 -2.12349 D36 2.17206 -0.00017 0.00000 -0.10474 -0.10467 2.06739 D37 0.14747 0.00020 0.00000 -0.09749 -0.09746 0.05000 D38 2.25295 -0.00066 0.00000 -0.10684 -0.10693 2.14602 D39 0.17096 -0.00083 0.00000 -0.11729 -0.11725 0.05371 D40 -1.85364 -0.00045 0.00000 -0.11005 -0.11004 -1.96368 D41 -1.19993 0.00032 0.00000 0.04588 0.04649 -1.15344 D42 1.56463 0.00032 0.00000 0.05124 0.05139 1.61602 Item Value Threshold Converged? Maximum Force 0.002982 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.208007 0.001800 NO RMS Displacement 0.065329 0.001200 NO Predicted change in Energy=-8.287865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579873 -0.175719 -1.042433 2 6 0 -1.997233 -0.547222 0.154816 3 6 0 -0.869214 0.087229 0.637432 4 6 0 0.634758 -0.420412 -0.795371 5 6 0 -0.054512 -1.158493 -1.738758 6 6 0 -1.067812 -0.600948 -2.493205 7 1 0 -3.407551 -0.743723 -1.424451 8 1 0 -2.206886 -1.536447 0.523957 9 1 0 -0.040199 -2.230142 -1.639226 10 1 0 -0.993800 0.435413 -2.766764 11 1 0 -1.617917 -1.210220 -3.185496 12 1 0 -2.582196 0.861499 -1.321624 13 1 0 -0.407826 -0.258167 1.543542 14 1 0 -0.743809 1.136267 0.442026 15 1 0 0.832363 0.617711 -0.988051 16 1 0 1.363560 -0.907661 -0.174855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382349 0.000000 3 C 2.411937 1.381258 0.000000 4 C 3.233384 2.801128 2.138353 0.000000 5 C 2.797886 2.780906 2.803897 1.381968 0.000000 6 C 2.138197 2.806906 3.211528 2.411219 1.380878 7 H 1.074066 2.126427 3.374166 4.103723 3.393184 8 H 2.108146 1.076469 2.106791 3.325824 3.145702 9 H 3.320657 3.143373 3.352707 2.107791 1.076356 10 H 2.421245 3.241617 3.424222 2.696484 2.116505 11 H 2.566763 3.426534 4.105936 3.378024 2.130719 12 H 1.074139 2.122864 2.715087 3.502718 3.262446 13 H 3.378143 2.130335 1.073878 2.565896 3.421829 14 H 2.701121 2.118418 1.074426 2.419679 3.239888 15 H 3.503690 3.266470 2.412254 1.074184 2.122500 16 H 4.103547 3.396106 2.575829 1.074060 2.125944 6 7 8 9 10 6 C 0.000000 7 H 2.576237 0.000000 8 H 3.357963 2.422045 0.000000 9 H 2.107022 3.687090 3.139285 0.000000 10 H 1.074410 3.003059 4.023513 3.047274 0.000000 11 H 1.073823 2.553760 3.770060 2.433185 1.809135 12 H 2.409296 1.807906 3.049126 4.015080 2.189287 13 H 4.104681 4.247717 2.431084 3.762160 4.404901 14 H 3.426145 3.756810 3.048066 4.019874 3.293937 15 H 2.713168 4.474463 4.020398 3.048878 2.555762 16 H 3.373484 4.934762 3.692127 2.421545 3.752198 11 12 13 14 15 11 H 0.000000 12 H 2.948877 0.000000 13 H 4.973382 3.767056 0.000000 14 H 4.407832 2.562347 1.808500 0.000000 15 H 3.764833 3.439464 2.951982 2.190511 0.000000 16 H 4.247907 4.473701 2.551968 2.999865 1.808375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095655 1.188428 0.157382 2 6 0 -1.391604 -0.035460 -0.413059 3 6 0 -1.040655 -1.222509 0.199821 4 6 0 1.096990 -1.187930 0.157051 5 6 0 1.388395 0.035521 -0.415737 6 6 0 1.041862 1.222288 0.199343 7 1 0 -1.312477 2.089320 -0.385757 8 1 0 -1.572464 -0.058820 -1.473969 9 1 0 1.564636 0.058227 -1.477324 10 1 0 1.051945 1.266476 1.272797 11 1 0 1.238609 2.157289 -0.290718 12 1 0 -1.136722 1.289357 1.225979 13 1 0 -1.236094 -2.156685 -0.292451 14 1 0 -1.048312 -1.271030 1.273124 15 1 0 1.141625 -1.287277 1.225700 16 1 0 1.313251 -2.088889 -0.386188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380227 3.7597256 2.3822574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8725748620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602723758 A.U. after 13 cycles Convg = 0.2271D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261395 -0.000088459 0.000120389 2 6 0.000309613 0.000201942 -0.000490892 3 6 -0.000075456 0.000016903 0.000322794 4 6 0.000083390 -0.000342123 0.000182207 5 6 0.000227788 0.000271588 -0.000060876 6 6 0.000022422 -0.000063217 -0.000044179 7 1 -0.000102821 0.000195034 -0.000096296 8 1 0.000047839 0.000086214 -0.000070221 9 1 -0.000041201 0.000041364 -0.000028939 10 1 -0.000170539 -0.000097161 -0.000327353 11 1 -0.000031925 -0.000221505 0.000204875 12 1 0.000183115 0.000037205 0.000212646 13 1 -0.000112388 -0.000211273 -0.000008877 14 1 -0.000006960 -0.000027259 0.000169307 15 1 -0.000198665 -0.000054947 -0.000141818 16 1 0.000127185 0.000255694 0.000057233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490892 RMS 0.000176796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000464303 RMS 0.000117813 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 16 17 18 20 21 22 23 24 25 26 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20560 0.00293 0.01004 0.01670 0.01730 Eigenvalues --- 0.01983 0.02689 0.03512 0.04140 0.04388 Eigenvalues --- 0.04788 0.05128 0.05477 0.05749 0.06036 Eigenvalues --- 0.06332 0.06838 0.07016 0.07135 0.07738 Eigenvalues --- 0.08267 0.09435 0.10413 0.12263 0.13503 Eigenvalues --- 0.15514 0.18023 0.23099 0.29934 0.36326 Eigenvalues --- 0.38052 0.38222 0.38236 0.38521 0.38756 Eigenvalues --- 0.38764 0.38918 0.38944 0.39060 0.41684 Eigenvalues --- 0.46743 0.487281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R12 R1 1 0.56368 -0.56093 0.23355 -0.23170 -0.22455 R4 D9 D27 D1 D29 1 0.22053 -0.10701 0.10569 -0.10448 0.10162 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06490 -0.22455 0.00000 -0.20560 2 R2 0.00417 0.00131 -0.00068 0.00293 3 R3 0.00346 0.00264 -0.00006 0.01004 4 R4 -0.06442 0.22053 0.00006 0.01670 5 R5 0.00000 -0.00391 -0.00011 0.01730 6 R6 0.57952 -0.56093 -0.00006 0.01983 7 R7 -0.00417 -0.00119 -0.00001 0.02689 8 R8 -0.00346 -0.00322 -0.00016 0.03512 9 R9 -0.06472 0.23355 0.00008 0.04140 10 R10 -0.00346 -0.00261 -0.00018 0.04388 11 R11 -0.00417 -0.00161 0.00017 0.04788 12 R12 0.06426 -0.23170 0.00011 0.05128 13 R13 0.00000 -0.00062 -0.00012 0.05477 14 R14 0.00346 0.00260 0.00005 0.05749 15 R15 0.00417 0.00202 0.00000 0.06036 16 R16 -0.57936 0.56368 0.00006 0.06332 17 A1 -0.04620 0.04848 -0.00004 0.06838 18 A2 -0.02101 0.02923 -0.00004 0.07016 19 A3 -0.01835 -0.00845 -0.00001 0.07135 20 A4 -0.00255 0.00903 0.00001 0.07738 21 A5 -0.00855 0.00584 0.00009 0.08267 22 A6 0.01111 -0.01712 0.00005 0.09435 23 A7 -0.10844 0.08497 -0.00009 0.10413 24 A8 0.04651 -0.04350 -0.00003 0.12263 25 A9 0.01973 -0.02902 0.00029 0.13503 26 A10 -0.04613 0.01754 -0.00012 0.15514 27 A11 -0.00855 0.03362 -0.00012 0.18023 28 A12 0.01823 0.00338 0.00061 0.23099 29 A13 -0.10798 0.09305 0.00001 0.29934 30 A14 -0.00914 0.03466 -0.00001 0.36326 31 A15 -0.04608 0.00383 0.00000 0.38052 32 A16 0.02120 -0.03431 0.00003 0.38222 33 A17 0.04578 -0.03991 -0.00002 0.38236 34 A18 0.01842 0.00634 0.00012 0.38521 35 A19 0.00259 0.00551 -0.00003 0.38756 36 A20 0.00868 -0.00725 -0.00003 0.38764 37 A21 -0.01123 0.00091 0.00000 0.38918 38 A22 -0.01986 0.03469 0.00000 0.38944 39 A23 -0.04632 0.03720 -0.00018 0.39060 40 A24 -0.01834 -0.00532 0.00019 0.41684 41 A25 0.10804 -0.08206 0.00009 0.46743 42 A26 0.04610 -0.01797 0.00008 0.48728 43 A27 0.00905 -0.03555 0.000001000.00000 44 A28 0.10818 -0.09930 0.000001000.00000 45 A29 0.00904 -0.02621 0.000001000.00000 46 A30 0.04600 -0.00407 0.000001000.00000 47 D1 0.16628 -0.10448 0.000001000.00000 48 D2 0.16395 -0.09408 0.000001000.00000 49 D3 -0.01338 0.03395 0.000001000.00000 50 D4 -0.01571 0.04435 0.000001000.00000 51 D5 0.05391 -0.04011 0.000001000.00000 52 D6 0.16593 -0.10132 0.000001000.00000 53 D7 -0.01413 0.04067 0.000001000.00000 54 D8 0.05221 -0.04580 0.000001000.00000 55 D9 0.16423 -0.10701 0.000001000.00000 56 D10 -0.01584 0.03498 0.000001000.00000 57 D11 -0.00203 0.00585 0.000001000.00000 58 D12 -0.00026 -0.00463 0.000001000.00000 59 D13 0.01108 0.01042 0.000001000.00000 60 D14 -0.01288 -0.00122 0.000001000.00000 61 D15 -0.01111 -0.01169 0.000001000.00000 62 D16 0.00023 0.00336 0.000001000.00000 63 D17 -0.00172 0.01190 0.000001000.00000 64 D18 0.00006 0.00143 0.000001000.00000 65 D19 0.01139 0.01648 0.000001000.00000 66 D20 -0.05525 0.04585 0.000001000.00000 67 D21 -0.05304 0.04826 0.000001000.00000 68 D22 0.01344 -0.03993 0.000001000.00000 69 D23 0.01566 -0.03752 0.000001000.00000 70 D24 -0.16622 0.09660 0.000001000.00000 71 D25 -0.16401 0.09901 0.000001000.00000 72 D26 0.01375 -0.03030 0.000001000.00000 73 D27 -0.16624 0.10569 0.000001000.00000 74 D28 0.01559 -0.03438 0.000001000.00000 75 D29 -0.16441 0.10162 0.000001000.00000 76 D30 0.05527 -0.04793 0.000001000.00000 77 D31 0.05294 -0.03753 0.000001000.00000 78 D32 0.00192 0.00276 0.000001000.00000 79 D33 0.00170 -0.00902 0.000001000.00000 80 D34 0.01274 0.00288 0.000001000.00000 81 D35 -0.01129 -0.00942 0.000001000.00000 82 D36 -0.01151 -0.02120 0.000001000.00000 83 D37 -0.00047 -0.00930 0.000001000.00000 84 D38 0.00014 0.00958 0.000001000.00000 85 D39 -0.00008 -0.00219 0.000001000.00000 86 D40 0.01096 0.00970 0.000001000.00000 87 D41 -0.05430 0.04800 0.000001000.00000 88 D42 -0.05247 0.04392 0.000001000.00000 RFO step: Lambda0=5.232554667D-11 Lambda=-1.59105207D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02825372 RMS(Int)= 0.00031910 Iteration 2 RMS(Cart)= 0.00041761 RMS(Int)= 0.00009424 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61226 -0.00008 0.00000 -0.00237 -0.00238 2.60988 R2 2.02969 0.00001 0.00000 -0.00026 -0.00026 2.02943 R3 2.02983 -0.00002 0.00000 0.00024 0.00024 2.03007 R4 2.61020 -0.00014 0.00000 -0.00054 -0.00052 2.60968 R5 2.03423 -0.00011 0.00000 -0.00068 -0.00068 2.03355 R6 4.04090 0.00010 0.00000 0.00550 0.00551 4.04641 R7 2.02934 0.00001 0.00000 0.00006 0.00006 2.02940 R8 2.03037 -0.00006 0.00000 -0.00042 -0.00042 2.02995 R9 2.61154 0.00009 0.00000 -0.00105 -0.00106 2.61048 R10 2.02991 -0.00006 0.00000 -0.00009 -0.00009 2.02983 R11 2.02968 0.00000 0.00000 -0.00035 -0.00035 2.02933 R12 2.60948 0.00010 0.00000 0.00149 0.00149 2.61097 R13 2.03402 -0.00004 0.00000 0.00013 0.00013 2.03415 R14 2.03034 -0.00002 0.00000 -0.00038 -0.00038 2.02996 R15 2.02923 0.00001 0.00000 0.00022 0.00022 2.02945 R16 4.04061 0.00007 0.00000 0.00490 0.00489 4.04549 A1 2.08372 0.00005 0.00000 0.00413 0.00416 2.08788 A2 2.07778 -0.00004 0.00000 -0.00282 -0.00279 2.07498 A3 2.00044 0.00000 0.00000 0.00117 0.00116 2.00159 A4 2.12161 0.00046 0.00000 0.00508 0.00490 2.12651 A5 2.05091 -0.00024 0.00000 -0.00212 -0.00205 2.04886 A6 2.05030 -0.00018 0.00000 -0.00138 -0.00131 2.04899 A7 1.80413 -0.00014 0.00000 -0.00218 -0.00248 1.80165 A8 2.09204 0.00003 0.00000 -0.00388 -0.00383 2.08821 A9 2.07173 -0.00007 0.00000 0.00232 0.00234 2.07408 A10 1.75873 0.00005 0.00000 0.00510 0.00525 1.76398 A11 1.59864 0.00014 0.00000 -0.00089 -0.00082 1.59781 A12 2.00132 0.00002 0.00000 0.00076 0.00074 2.00206 A13 1.80637 -0.00008 0.00000 -0.00161 -0.00194 1.80442 A14 1.59094 0.00003 0.00000 0.00420 0.00429 1.59524 A15 1.76994 0.00000 0.00000 -0.00812 -0.00796 1.76199 A16 2.07768 -0.00003 0.00000 -0.00425 -0.00423 2.07345 A17 2.08349 0.00007 0.00000 0.00606 0.00611 2.08960 A18 2.00119 -0.00002 0.00000 0.00086 0.00084 2.00203 A19 2.12153 0.00032 0.00000 0.00199 0.00183 2.12336 A20 2.05103 -0.00016 0.00000 -0.00005 0.00001 2.05104 A21 2.05136 -0.00018 0.00000 -0.00198 -0.00191 2.04945 A22 2.06920 0.00008 0.00000 0.00548 0.00552 2.07472 A23 2.09332 -0.00003 0.00000 -0.00557 -0.00553 2.08779 A24 2.00252 -0.00004 0.00000 -0.00067 -0.00069 2.00183 A25 1.80919 -0.00016 0.00000 -0.00670 -0.00702 1.80217 A26 1.77057 0.00001 0.00000 -0.00605 -0.00587 1.76470 A27 1.58801 0.00015 0.00000 0.00823 0.00830 1.59631 A28 1.80135 -0.00006 0.00000 0.00318 0.00286 1.80421 A29 1.60044 0.00003 0.00000 -0.00513 -0.00508 1.59536 A30 1.75992 0.00001 0.00000 0.00362 0.00381 1.76373 D1 3.05506 0.00008 0.00000 0.01864 0.01852 3.07358 D2 0.28906 0.00001 0.00000 0.01429 0.01425 0.30331 D3 -0.62275 0.00009 0.00000 0.02403 0.02403 -0.59872 D4 2.89444 0.00002 0.00000 0.01968 0.01975 2.91419 D5 -1.14674 -0.00005 0.00000 0.01288 0.01298 -1.13376 D6 -3.08357 -0.00003 0.00000 0.00990 0.01000 -3.07357 D7 0.58753 0.00000 0.00000 0.01130 0.01131 0.59883 D8 1.61938 0.00001 0.00000 0.01708 0.01711 1.63649 D9 -0.31744 0.00003 0.00000 0.01410 0.01412 -0.30332 D10 -2.92953 0.00007 0.00000 0.01550 0.01543 -2.91410 D11 0.04390 -0.00013 0.00000 -0.04357 -0.04357 0.00033 D12 2.14313 -0.00017 0.00000 -0.04705 -0.04705 2.09608 D13 -2.12500 -0.00018 0.00000 -0.04615 -0.04615 -2.17115 D14 2.21658 -0.00013 0.00000 -0.04657 -0.04656 2.17002 D15 -1.96738 -0.00017 0.00000 -0.05004 -0.05005 -2.01742 D16 0.04768 -0.00018 0.00000 -0.04914 -0.04915 -0.00147 D17 -2.05100 -0.00007 0.00000 -0.04536 -0.04535 -2.09635 D18 0.04823 -0.00011 0.00000 -0.04884 -0.04883 -0.00060 D19 2.06329 -0.00012 0.00000 -0.04794 -0.04793 2.01535 D20 1.11058 -0.00002 0.00000 0.02016 0.02008 1.13066 D21 -1.65895 0.00006 0.00000 0.02072 0.02072 -1.63823 D22 -0.61785 0.00001 0.00000 0.01753 0.01754 -0.60031 D23 2.89581 0.00008 0.00000 0.01809 0.01817 2.91398 D24 3.05886 -0.00004 0.00000 0.01185 0.01173 3.07059 D25 0.28933 0.00004 0.00000 0.01240 0.01237 0.30170 D26 0.58049 0.00014 0.00000 0.01901 0.01904 0.59952 D27 -3.09039 0.00017 0.00000 0.01729 0.01742 -3.07297 D28 -2.93324 0.00007 0.00000 0.01885 0.01879 -2.91445 D29 -0.32093 0.00009 0.00000 0.01713 0.01717 -0.30375 D30 1.10391 0.00016 0.00000 0.02888 0.02877 1.13268 D31 -1.66209 0.00009 0.00000 0.02453 0.02450 -1.63759 D32 0.04708 -0.00009 0.00000 -0.04491 -0.04487 0.00221 D33 -2.04523 -0.00018 0.00000 -0.04967 -0.04963 -2.09486 D34 2.22057 -0.00015 0.00000 -0.04827 -0.04823 2.17234 D35 -2.12349 -0.00008 0.00000 -0.04411 -0.04412 -2.16762 D36 2.06739 -0.00017 0.00000 -0.04888 -0.04888 2.01850 D37 0.05000 -0.00014 0.00000 -0.04748 -0.04749 0.00251 D38 2.14602 -0.00012 0.00000 -0.04652 -0.04653 2.09948 D39 0.05371 -0.00020 0.00000 -0.05129 -0.05129 0.00242 D40 -1.96368 -0.00017 0.00000 -0.04989 -0.04989 -2.01357 D41 -1.15344 0.00012 0.00000 0.02142 0.02156 -1.13188 D42 1.61602 0.00005 0.00000 0.02126 0.02131 1.63733 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.088135 0.001800 NO RMS Displacement 0.028274 0.001200 NO Predicted change in Energy=-8.406599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574519 -0.153513 -1.044097 2 6 0 -1.997910 -0.546998 0.147584 3 6 0 -0.868799 0.069872 0.649268 4 6 0 0.633076 -0.401805 -0.802259 5 6 0 -0.049881 -1.158117 -1.734914 6 6 0 -1.071880 -0.622548 -2.494971 7 1 0 -3.414572 -0.698125 -1.432729 8 1 0 -2.217757 -1.539739 0.499921 9 1 0 -0.024030 -2.228349 -1.622551 10 1 0 -1.007696 0.405511 -2.799768 11 1 0 -1.623001 -1.255610 -3.164928 12 1 0 -2.549931 0.885943 -1.314230 13 1 0 -0.413136 -0.304806 1.546639 14 1 0 -0.737827 1.123369 0.485256 15 1 0 0.802360 0.639508 -1.004202 16 1 0 1.377357 -0.865623 -0.182479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381091 0.000000 3 C 2.413891 1.380981 0.000000 4 C 3.226267 2.800958 2.141270 0.000000 5 C 2.803615 2.777063 2.804087 1.381406 0.000000 6 C 2.140783 2.801131 3.225976 2.412649 1.381667 7 H 1.073930 2.127712 3.377202 4.107158 3.409406 8 H 2.105444 1.076108 2.105430 3.334338 3.136846 9 H 3.338345 3.139509 3.340152 2.107352 1.076425 10 H 2.418641 3.251873 3.468112 2.708124 2.120438 11 H 2.572534 3.408140 4.107775 3.376547 2.128180 12 H 1.074265 2.120129 2.710628 3.471590 3.256593 13 H 3.377334 2.127798 1.073912 2.573186 3.410085 14 H 2.709757 2.119424 1.074202 2.421410 3.256931 15 H 3.468975 3.252064 2.418929 1.074137 2.119366 16 H 4.106922 3.406301 2.571414 1.073875 2.128993 6 7 8 9 10 6 C 0.000000 7 H 2.573378 0.000000 8 H 3.335213 2.424009 0.000000 9 H 2.106585 3.724700 3.129139 0.000000 10 H 1.074210 2.979909 4.016988 3.048058 0.000000 11 H 1.073939 2.553630 3.723652 2.425254 1.808663 12 H 2.419571 1.808568 3.047198 4.021697 2.194567 13 H 4.107251 4.247347 2.424321 3.727625 4.444020 14 H 3.470096 3.763173 3.046728 4.023229 3.373357 15 H 2.707019 4.444706 4.016541 3.047931 2.560296 16 H 3.377197 4.955175 3.720879 2.427903 3.762241 11 12 13 14 15 11 H 0.000000 12 H 2.978343 0.000000 13 H 4.956477 3.764087 0.000000 14 H 4.446000 2.564808 1.808768 0.000000 15 H 3.760663 3.375603 2.979253 2.196538 0.000000 16 H 4.248439 4.446620 2.551515 2.979255 1.808665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069849 -1.207858 0.177331 2 6 0 1.387350 -0.000822 -0.413995 3 6 0 1.071979 1.206031 0.178589 4 6 0 -1.069290 1.207278 0.178271 5 6 0 -1.389712 0.001018 -0.413801 6 6 0 -1.070932 -1.205370 0.179505 7 1 0 1.275187 -2.124401 -0.343354 8 1 0 1.561871 -0.000474 -1.475857 9 1 0 -1.567268 -0.000223 -1.475480 10 1 0 -1.096310 -1.279232 1.250871 11 1 0 -1.278439 -2.122919 -0.338557 12 1 0 1.098250 -1.284375 1.248491 13 1 0 1.278768 2.122944 -0.340831 14 1 0 1.100883 1.280432 1.249821 15 1 0 -1.095655 1.281064 1.249546 16 1 0 -1.272745 2.125516 -0.340048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5334751 3.7595285 2.3801632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317298745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602799008 A.U. after 14 cycles Convg = 0.6947D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184344 0.000156393 -0.000259989 2 6 -0.000480951 -0.000123826 0.000551582 3 6 -0.000021531 0.000130376 -0.000186023 4 6 -0.000136562 -0.000003152 -0.000032341 5 6 0.000049727 0.000055798 -0.000169717 6 6 0.000051057 -0.000140710 0.000116606 7 1 0.000041553 -0.000028548 -0.000025205 8 1 -0.000038830 -0.000231177 0.000067456 9 1 0.000041452 0.000063229 0.000079359 10 1 0.000007852 0.000030155 0.000013298 11 1 -0.000017932 0.000027793 -0.000004562 12 1 0.000042048 0.000007016 -0.000017311 13 1 0.000021999 -0.000022767 -0.000032009 14 1 0.000184269 0.000040361 -0.000080139 15 1 0.000012568 0.000119614 0.000097810 16 1 0.000058936 -0.000080553 -0.000118814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551582 RMS 0.000143636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000390464 RMS 0.000096660 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 23 24 25 26 28 29 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20533 0.00291 0.00999 0.01587 0.01825 Eigenvalues --- 0.01923 0.02829 0.03475 0.04125 0.04382 Eigenvalues --- 0.05039 0.05200 0.05518 0.05738 0.06082 Eigenvalues --- 0.06336 0.06854 0.06984 0.07136 0.07757 Eigenvalues --- 0.08266 0.09520 0.10420 0.12276 0.13388 Eigenvalues --- 0.15634 0.18036 0.23129 0.29943 0.36341 Eigenvalues --- 0.38053 0.38222 0.38237 0.38529 0.38758 Eigenvalues --- 0.38767 0.38918 0.38945 0.39083 0.41766 Eigenvalues --- 0.46772 0.487631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R12 R1 1 0.56439 -0.56016 0.23351 -0.23146 -0.22501 R4 D9 D27 D1 D29 1 0.22046 -0.10658 0.10585 -0.10487 0.10431 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 -0.22501 -0.00004 -0.20533 2 R2 0.00417 0.00125 -0.00002 0.00291 3 R3 0.00346 0.00272 0.00004 0.00999 4 R4 -0.06455 0.22046 -0.00002 0.01587 5 R5 0.00000 -0.00376 -0.00008 0.01825 6 R6 0.57956 -0.56016 0.00005 0.01923 7 R7 -0.00417 -0.00121 -0.00012 0.02829 8 R8 -0.00346 -0.00316 0.00016 0.03475 9 R9 -0.06458 0.23351 -0.00004 0.04125 10 R10 -0.00346 -0.00266 0.00013 0.04382 11 R11 -0.00417 -0.00159 0.00014 0.05039 12 R12 0.06456 -0.23146 0.00021 0.05200 13 R13 0.00000 -0.00055 0.00017 0.05518 14 R14 0.00346 0.00253 -0.00011 0.05738 15 R15 0.00417 0.00204 -0.00010 0.06082 16 R16 -0.57937 0.56439 -0.00006 0.06336 17 A1 -0.04593 0.04929 0.00009 0.06854 18 A2 -0.02044 0.02826 0.00001 0.06984 19 A3 -0.01831 -0.00875 0.00005 0.07136 20 A4 -0.00005 0.00753 -0.00004 0.07757 21 A5 -0.00988 0.00698 -0.00015 0.08266 22 A6 0.00996 -0.01662 -0.00023 0.09520 23 A7 -0.10828 0.08438 0.00006 0.10420 24 A8 0.04592 -0.04284 0.00007 0.12276 25 A9 0.02046 -0.02917 -0.00005 0.13388 26 A10 -0.04619 0.01752 0.00041 0.15634 27 A11 -0.00876 0.03317 0.00014 0.18036 28 A12 0.01836 0.00314 -0.00037 0.23129 29 A13 -0.10832 0.09393 0.00000 0.29943 30 A14 -0.00881 0.03411 -0.00013 0.36341 31 A15 -0.04600 0.00255 0.00000 0.38053 32 A16 0.02038 -0.03304 -0.00005 0.38222 33 A17 0.04589 -0.04040 -0.00004 0.38237 34 A18 0.01821 0.00684 -0.00012 0.38529 35 A19 0.00008 0.00807 0.00004 0.38758 36 A20 0.00987 -0.00800 0.00006 0.38767 37 A21 -0.00993 0.00001 0.00002 0.38918 38 A22 -0.02042 0.03634 -0.00002 0.38945 39 A23 -0.04602 0.03622 0.00020 0.39083 40 A24 -0.01829 -0.00514 -0.00036 0.41766 41 A25 0.10812 -0.08302 -0.00002 0.46772 42 A26 0.04619 -0.01768 -0.00003 0.48763 43 A27 0.00887 -0.03534 0.000001000.00000 44 A28 0.10812 -0.09886 0.000001000.00000 45 A29 0.00889 -0.02714 0.000001000.00000 46 A30 0.04618 -0.00473 0.000001000.00000 47 D1 0.16632 -0.10487 0.000001000.00000 48 D2 0.16422 -0.09498 0.000001000.00000 49 D3 -0.01363 0.03432 0.000001000.00000 50 D4 -0.01573 0.04421 0.000001000.00000 51 D5 0.05441 -0.04073 0.000001000.00000 52 D6 0.16608 -0.10146 0.000001000.00000 53 D7 -0.01385 0.03941 0.000001000.00000 54 D8 0.05250 -0.04586 0.000001000.00000 55 D9 0.16418 -0.10658 0.000001000.00000 56 D10 -0.01575 0.03428 0.000001000.00000 57 D11 -0.00008 0.00449 0.000001000.00000 58 D12 0.00060 -0.00445 0.000001000.00000 59 D13 0.01179 0.01058 0.000001000.00000 60 D14 -0.01184 -0.00184 0.000001000.00000 61 D15 -0.01115 -0.01078 0.000001000.00000 62 D16 0.00004 0.00425 0.000001000.00000 63 D17 -0.00070 0.01117 0.000001000.00000 64 D18 -0.00002 0.00223 0.000001000.00000 65 D19 0.01117 0.01726 0.000001000.00000 66 D20 -0.05441 0.04523 0.000001000.00000 67 D21 -0.05244 0.04514 0.000001000.00000 68 D22 0.01382 -0.04030 0.000001000.00000 69 D23 0.01579 -0.04040 0.000001000.00000 70 D24 -0.16617 0.09534 0.000001000.00000 71 D25 -0.16421 0.09525 0.000001000.00000 72 D26 0.01363 -0.03152 0.000001000.00000 73 D27 -0.16627 0.10585 0.000001000.00000 74 D28 0.01569 -0.03306 0.000001000.00000 75 D29 -0.16421 0.10431 0.000001000.00000 76 D30 0.05477 -0.04798 0.000001000.00000 77 D31 0.05267 -0.03809 0.000001000.00000 78 D32 0.00004 0.00490 0.000001000.00000 79 D33 0.00072 -0.00863 0.000001000.00000 80 D34 0.01189 0.00340 0.000001000.00000 81 D35 -0.01181 -0.00891 0.000001000.00000 82 D36 -0.01113 -0.02245 0.000001000.00000 83 D37 0.00004 -0.01042 0.000001000.00000 84 D38 -0.00069 0.01034 0.000001000.00000 85 D39 -0.00001 -0.00319 0.000001000.00000 86 D40 0.01117 0.00884 0.000001000.00000 87 D41 -0.05476 0.04777 0.000001000.00000 88 D42 -0.05270 0.04623 0.000001000.00000 RFO step: Lambda0=7.816752953D-09 Lambda=-8.06376124D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198698 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60988 0.00020 0.00000 0.00083 0.00083 2.61072 R2 2.02943 -0.00001 0.00000 0.00000 0.00000 2.02944 R3 2.03007 0.00001 0.00000 -0.00004 -0.00004 2.03003 R4 2.60968 0.00018 0.00000 0.00094 0.00094 2.61061 R5 2.03355 0.00024 0.00000 0.00055 0.00055 2.03410 R6 4.04641 0.00005 0.00000 -0.00167 -0.00167 4.04474 R7 2.02940 -0.00001 0.00000 0.00005 0.00005 2.02945 R8 2.02995 0.00007 0.00000 0.00007 0.00007 2.03002 R9 2.61048 -0.00010 0.00000 0.00004 0.00004 2.61052 R10 2.02983 0.00010 0.00000 0.00024 0.00024 2.03006 R11 2.02933 0.00001 0.00000 0.00010 0.00010 2.02943 R12 2.61097 -0.00015 0.00000 -0.00046 -0.00046 2.61051 R13 2.03415 -0.00005 0.00000 -0.00005 -0.00005 2.03410 R14 2.02996 0.00003 0.00000 0.00008 0.00008 2.03004 R15 2.02945 0.00000 0.00000 -0.00003 -0.00003 2.02942 R16 4.04549 -0.00001 0.00000 -0.00199 -0.00199 4.04350 A1 2.08788 -0.00007 0.00000 0.00044 0.00044 2.08832 A2 2.07498 0.00005 0.00000 -0.00081 -0.00081 2.07417 A3 2.00159 0.00003 0.00000 -0.00010 -0.00010 2.00149 A4 2.12651 -0.00039 0.00000 -0.00332 -0.00333 2.12318 A5 2.04886 0.00017 0.00000 0.00142 0.00142 2.05027 A6 2.04899 0.00017 0.00000 0.00107 0.00107 2.05006 A7 1.80165 0.00016 0.00000 0.00289 0.00289 1.80455 A8 2.08821 -0.00009 0.00000 -0.00040 -0.00040 2.08781 A9 2.07408 0.00013 0.00000 0.00088 0.00088 2.07496 A10 1.76398 -0.00001 0.00000 0.00023 0.00023 1.76421 A11 1.59781 -0.00024 0.00000 -0.00358 -0.00358 1.59424 A12 2.00206 0.00001 0.00000 -0.00038 -0.00038 2.00168 A13 1.80442 0.00006 0.00000 -0.00067 -0.00068 1.80375 A14 1.59524 -0.00010 0.00000 -0.00045 -0.00045 1.59478 A15 1.76199 0.00009 0.00000 0.00276 0.00277 1.76475 A16 2.07345 0.00005 0.00000 0.00102 0.00102 2.07446 A17 2.08960 -0.00008 0.00000 -0.00187 -0.00187 2.08773 A18 2.00203 0.00000 0.00000 0.00011 0.00011 2.00214 A19 2.12336 -0.00013 0.00000 0.00027 0.00027 2.12363 A20 2.05104 -0.00003 0.00000 -0.00128 -0.00128 2.04976 A21 2.04945 0.00016 0.00000 0.00098 0.00098 2.05043 A22 2.07472 -0.00008 0.00000 -0.00074 -0.00074 2.07398 A23 2.08779 0.00006 0.00000 0.00052 0.00052 2.08830 A24 2.00183 0.00001 0.00000 -0.00006 -0.00006 2.00177 A25 1.80217 0.00013 0.00000 0.00243 0.00243 1.80460 A26 1.76470 -0.00002 0.00000 -0.00065 -0.00066 1.76404 A27 1.59631 -0.00012 0.00000 -0.00108 -0.00108 1.59523 A28 1.80421 0.00011 0.00000 -0.00003 -0.00003 1.80418 A29 1.59536 -0.00006 0.00000 0.00040 0.00040 1.59576 A30 1.76373 -0.00005 0.00000 0.00013 0.00013 1.76386 D1 3.07358 -0.00011 0.00000 -0.00108 -0.00108 3.07250 D2 0.30331 0.00001 0.00000 0.00119 0.00119 0.30450 D3 -0.59872 -0.00009 0.00000 -0.00209 -0.00208 -0.60080 D4 2.91419 0.00003 0.00000 0.00019 0.00019 2.91438 D5 -1.13376 0.00017 0.00000 0.00377 0.00377 -1.12999 D6 -3.07357 0.00011 0.00000 0.00164 0.00164 -3.07193 D7 0.59883 0.00002 0.00000 0.00153 0.00153 0.60037 D8 1.63649 0.00005 0.00000 0.00157 0.00157 1.63806 D9 -0.30332 -0.00001 0.00000 -0.00056 -0.00056 -0.30388 D10 -2.91410 -0.00010 0.00000 -0.00067 -0.00067 -2.91477 D11 0.00033 0.00006 0.00000 -0.00079 -0.00079 -0.00046 D12 2.09608 0.00009 0.00000 0.00003 0.00002 2.09610 D13 -2.17115 0.00009 0.00000 0.00037 0.00037 -2.17078 D14 2.17002 0.00001 0.00000 0.00002 0.00002 2.17003 D15 -2.01742 0.00005 0.00000 0.00083 0.00083 -2.01659 D16 -0.00147 0.00004 0.00000 0.00118 0.00118 -0.00029 D17 -2.09635 -0.00004 0.00000 -0.00116 -0.00116 -2.09751 D18 -0.00060 0.00000 0.00000 -0.00035 -0.00035 -0.00095 D19 2.01535 -0.00001 0.00000 0.00000 0.00000 2.01535 D20 1.13066 -0.00004 0.00000 0.00058 0.00058 1.13123 D21 -1.63823 -0.00005 0.00000 0.00046 0.00046 -1.63777 D22 -0.60031 0.00003 0.00000 0.00118 0.00118 -0.59913 D23 2.91398 0.00002 0.00000 0.00106 0.00106 2.91505 D24 3.07059 0.00008 0.00000 0.00266 0.00266 3.07325 D25 0.30170 0.00007 0.00000 0.00254 0.00254 0.30424 D26 0.59952 0.00002 0.00000 0.00114 0.00114 0.60066 D27 -3.07297 0.00000 0.00000 0.00054 0.00054 -3.07243 D28 -2.91445 -0.00001 0.00000 0.00079 0.00079 -2.91366 D29 -0.30375 -0.00003 0.00000 0.00019 0.00019 -0.30356 D30 1.13268 -0.00014 0.00000 -0.00218 -0.00218 1.13050 D31 -1.63759 -0.00002 0.00000 0.00009 0.00009 -1.63750 D32 0.00221 -0.00012 0.00000 -0.00267 -0.00267 -0.00046 D33 -2.09486 -0.00004 0.00000 -0.00201 -0.00201 -2.09687 D34 2.17234 -0.00002 0.00000 -0.00206 -0.00206 2.17028 D35 -2.16762 -0.00009 0.00000 -0.00385 -0.00385 -2.17146 D36 2.01850 -0.00001 0.00000 -0.00319 -0.00319 2.01531 D37 0.00251 0.00001 0.00000 -0.00324 -0.00324 -0.00072 D38 2.09948 -0.00008 0.00000 -0.00342 -0.00342 2.09606 D39 0.00242 0.00000 0.00000 -0.00276 -0.00276 -0.00034 D40 -2.01357 0.00001 0.00000 -0.00281 -0.00281 -2.01638 D41 -1.13188 0.00005 0.00000 0.00092 0.00092 -1.13096 D42 1.63733 0.00002 0.00000 0.00058 0.00058 1.63791 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.007102 0.001800 NO RMS Displacement 0.001988 0.001200 NO Predicted change in Energy=-4.028576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573640 -0.153584 -1.044177 2 6 0 -2.000171 -0.548025 0.149213 3 6 0 -0.869249 0.068432 0.648688 4 6 0 0.632742 -0.400329 -0.802358 5 6 0 -0.049840 -1.157330 -1.734758 6 6 0 -1.072306 -0.623109 -2.494689 7 1 0 -3.414338 -0.695970 -1.434525 8 1 0 -2.221515 -1.540446 0.502403 9 1 0 -0.022238 -2.227365 -1.621192 10 1 0 -1.007975 0.404727 -2.800359 11 1 0 -1.623537 -1.256591 -3.164130 12 1 0 -2.546273 0.885959 -1.313628 13 1 0 -0.413204 -0.305737 1.546107 14 1 0 -0.736296 1.121495 0.483254 15 1 0 0.800733 0.641562 -1.003060 16 1 0 1.378957 -0.864720 -0.185249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381532 0.000000 3 C 2.412474 1.381477 0.000000 4 C 3.224941 2.803486 2.140385 0.000000 5 C 2.802495 2.779279 2.802631 1.381427 0.000000 6 C 2.139730 2.802997 3.224947 2.412635 1.381421 7 H 1.073932 2.128376 3.376621 4.106811 3.409229 8 H 2.106962 1.076399 2.106777 3.339019 3.141312 9 H 3.338138 3.141136 3.337734 2.106549 1.076398 10 H 2.418097 3.254561 3.468179 2.707781 2.119800 11 H 2.571676 3.409129 4.106363 3.376677 2.128258 12 H 1.074244 2.120010 2.707665 3.467286 3.253392 13 H 3.376419 2.128023 1.073937 2.572594 3.409006 14 H 2.708266 2.120439 1.074239 2.417232 3.253282 15 H 3.467036 3.253908 2.417766 1.074262 2.120111 16 H 4.106884 3.410376 2.573063 1.073927 2.127924 6 7 8 9 10 6 C 0.000000 7 H 2.571842 0.000000 8 H 3.338376 2.426450 0.000000 9 H 2.106959 3.726440 3.133422 0.000000 10 H 1.074253 2.977855 4.020524 3.047953 0.000000 11 H 1.073921 2.552018 3.725804 2.426359 1.808652 12 H 2.417596 1.808494 3.048094 4.019718 2.192787 13 H 4.106480 4.247736 2.425657 3.725224 4.444129 14 H 3.467664 3.762043 3.048307 4.019134 3.371896 15 H 2.707882 4.443195 4.020144 3.047968 2.560821 16 H 3.376475 4.956294 3.727314 2.425301 3.761349 11 12 13 14 15 11 H 0.000000 12 H 2.977636 0.000000 13 H 4.955337 3.761411 0.000000 14 H 4.443636 2.561304 1.808602 0.000000 15 H 3.761688 3.370258 2.978133 2.191329 0.000000 16 H 4.247619 4.443597 2.553801 2.977624 1.808878 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070290 1.205775 0.178724 2 6 0 -1.389953 -0.000489 -0.414046 3 6 0 -1.069565 -1.206700 0.178311 4 6 0 1.070820 -1.205842 0.178622 5 6 0 1.389326 0.000536 -0.414290 6 6 0 1.069440 1.206792 0.178115 7 1 0 -1.277114 2.123574 -0.339153 8 1 0 -1.567217 -0.000490 -1.475748 9 1 0 1.566205 0.000053 -1.476056 10 1 0 1.096519 1.281071 1.249454 11 1 0 1.274903 2.124436 -0.340557 12 1 0 -1.096268 1.279660 1.250110 13 1 0 -1.275546 -2.124161 -0.340512 14 1 0 -1.094867 -1.281644 1.249633 15 1 0 1.096461 -1.279750 1.250032 16 1 0 1.278255 -2.123182 -0.339816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352886 3.7586831 2.3804668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8351697986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802167 A.U. after 15 cycles Convg = 0.5060D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004837 -0.000036672 -0.000070338 2 6 0.000124036 0.000160595 -0.000009057 3 6 -0.000078827 -0.000121161 0.000104546 4 6 -0.000038950 -0.000136921 -0.000127075 5 6 0.000201623 0.000050413 0.000027535 6 6 -0.000128074 0.000007995 0.000049423 7 1 0.000002392 -0.000019448 0.000007342 8 1 -0.000011594 0.000042640 -0.000006136 9 1 -0.000030767 0.000025987 -0.000027339 10 1 -0.000034941 0.000001257 -0.000010075 11 1 0.000013253 -0.000008021 -0.000013120 12 1 -0.000009122 0.000008828 0.000007995 13 1 0.000033735 0.000014708 -0.000002891 14 1 -0.000069694 -0.000007426 0.000008491 15 1 0.000038528 -0.000034528 -0.000003986 16 1 -0.000016436 0.000051753 0.000064684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201623 RMS 0.000064808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110527 RMS 0.000032890 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 23 24 25 26 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20434 0.00083 0.00828 0.01617 0.01780 Eigenvalues --- 0.01860 0.02940 0.03521 0.04125 0.04404 Eigenvalues --- 0.05075 0.05309 0.05492 0.05787 0.06237 Eigenvalues --- 0.06520 0.06844 0.06984 0.07131 0.07778 Eigenvalues --- 0.08363 0.09656 0.10405 0.12323 0.13236 Eigenvalues --- 0.15654 0.18058 0.23249 0.29976 0.36328 Eigenvalues --- 0.38053 0.38227 0.38240 0.38544 0.38760 Eigenvalues --- 0.38770 0.38916 0.38947 0.39138 0.41840 Eigenvalues --- 0.46804 0.487641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R12 R1 1 0.56518 -0.56118 0.23287 -0.22940 -0.22614 R4 D1 D2 D29 D6 1 0.21785 -0.10508 -0.10354 0.10203 -0.10191 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 -0.22614 -0.00014 -0.20434 2 R2 0.00417 0.00137 -0.00001 0.00083 3 R3 0.00346 0.00286 0.00001 0.00828 4 R4 -0.06458 0.21785 -0.00003 0.01617 5 R5 0.00000 -0.00501 0.00000 0.01780 6 R6 0.57952 -0.56118 0.00000 0.01860 7 R7 -0.00417 -0.00124 0.00004 0.02940 8 R8 -0.00346 -0.00318 -0.00002 0.03521 9 R9 -0.06455 0.23287 -0.00002 0.04125 10 R10 -0.00346 -0.00311 -0.00003 0.04404 11 R11 -0.00417 -0.00173 -0.00001 0.05075 12 R12 0.06457 -0.22940 0.00003 0.05309 13 R13 0.00000 -0.00064 -0.00001 0.05492 14 R14 0.00346 0.00242 0.00002 0.05787 15 R15 0.00417 0.00222 0.00005 0.06237 16 R16 -0.57942 0.56518 -0.00008 0.06520 17 A1 -0.04611 0.04638 0.00001 0.06844 18 A2 -0.02043 0.03112 0.00003 0.06984 19 A3 -0.01831 -0.00812 0.00001 0.07131 20 A4 0.00004 0.01623 -0.00004 0.07778 21 A5 -0.00990 0.00276 0.00005 0.08363 22 A6 0.00988 -0.01818 -0.00007 0.09656 23 A7 -0.10824 0.07804 0.00006 0.10405 24 A8 0.04606 -0.04117 -0.00005 0.12323 25 A9 0.02037 -0.03105 0.00011 0.13236 26 A10 -0.04612 0.01584 0.00004 0.15654 27 A11 -0.00880 0.04272 -0.00002 0.18058 28 A12 0.01826 0.00287 0.00012 0.23249 29 A13 -0.10821 0.09732 -0.00008 0.29976 30 A14 -0.00886 0.03690 0.00000 0.36328 31 A15 -0.04615 -0.00413 0.00000 0.38053 32 A16 0.02037 -0.03760 0.00002 0.38227 33 A17 0.04606 -0.03467 0.00002 0.38240 34 A18 0.01830 0.00536 0.00003 0.38544 35 A19 -0.00003 0.00515 -0.00001 0.38760 36 A20 0.00993 -0.00252 0.00001 0.38770 37 A21 -0.00989 -0.00208 0.00001 0.38916 38 A22 -0.02049 0.03793 0.00001 0.38947 39 A23 -0.04603 0.03478 -0.00007 0.39138 40 A24 -0.01833 -0.00519 0.00005 0.41840 41 A25 0.10816 -0.08844 -0.00001 0.46804 42 A26 0.04612 -0.01571 -0.00002 0.48764 43 A27 0.00890 -0.03205 0.000001000.00000 44 A28 0.10817 -0.09714 0.000001000.00000 45 A29 0.00894 -0.03180 0.000001000.00000 46 A30 0.04610 -0.00193 0.000001000.00000 47 D1 0.16623 -0.10508 0.000001000.00000 48 D2 0.16417 -0.10354 0.000001000.00000 49 D3 -0.01366 0.03513 0.000001000.00000 50 D4 -0.01572 0.03667 0.000001000.00000 51 D5 0.05457 -0.04696 0.000001000.00000 52 D6 0.16612 -0.10191 0.000001000.00000 53 D7 -0.01380 0.04018 0.000001000.00000 54 D8 0.05261 -0.04424 0.000001000.00000 55 D9 0.16415 -0.09918 0.000001000.00000 56 D10 -0.01577 0.04290 0.000001000.00000 57 D11 0.00001 0.00419 0.000001000.00000 58 D12 0.00076 -0.00822 0.000001000.00000 59 D13 0.01195 0.00524 0.000001000.00000 60 D14 -0.01197 -0.00332 0.000001000.00000 61 D15 -0.01122 -0.01573 0.000001000.00000 62 D16 -0.00003 -0.00227 0.000001000.00000 63 D17 -0.00075 0.01127 0.000001000.00000 64 D18 0.00000 -0.00114 0.000001000.00000 65 D19 0.01119 0.01231 0.000001000.00000 66 D20 -0.05458 0.04304 0.000001000.00000 67 D21 -0.05259 0.04190 0.000001000.00000 68 D22 0.01377 -0.04646 0.000001000.00000 69 D23 0.01576 -0.04760 0.000001000.00000 70 D24 -0.16611 0.08976 0.000001000.00000 71 D25 -0.16413 0.08862 0.000001000.00000 72 D26 0.01363 -0.03635 0.000001000.00000 73 D27 -0.16626 0.10098 0.000001000.00000 74 D28 0.01568 -0.03530 0.000001000.00000 75 D29 -0.16422 0.10203 0.000001000.00000 76 D30 0.05468 -0.04542 0.000001000.00000 77 D31 0.05262 -0.04388 0.000001000.00000 78 D32 -0.00001 0.01277 0.000001000.00000 79 D33 0.00070 -0.00132 0.000001000.00000 80 D34 0.01189 0.01150 0.000001000.00000 81 D35 -0.01191 0.00363 0.000001000.00000 82 D36 -0.01120 -0.01046 0.000001000.00000 83 D37 -0.00001 0.00236 0.000001000.00000 84 D38 -0.00071 0.02118 0.000001000.00000 85 D39 0.00000 0.00709 0.000001000.00000 86 D40 0.01119 0.01991 0.000001000.00000 87 D41 -0.05471 0.04684 0.000001000.00000 88 D42 -0.05267 0.04789 0.000001000.00000 RFO step: Lambda0=9.064251037D-08 Lambda=-7.80157763D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099899 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.00002 0.00000 -0.00015 -0.00015 2.61057 R2 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R3 2.03003 0.00001 0.00000 0.00004 0.00004 2.03007 R4 2.61061 -0.00011 0.00000 -0.00011 -0.00011 2.61050 R5 2.03410 -0.00004 0.00000 -0.00006 -0.00006 2.03404 R6 4.04474 0.00008 0.00000 -0.00116 -0.00116 4.04358 R7 2.02945 0.00001 0.00000 0.00000 0.00000 2.02945 R8 2.03002 -0.00002 0.00000 0.00001 0.00001 2.03003 R9 2.61052 -0.00008 0.00000 -0.00004 -0.00004 2.61047 R10 2.03006 -0.00003 0.00000 -0.00004 -0.00004 2.03002 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61051 0.00009 0.00000 0.00020 0.00020 2.61071 R13 2.03410 -0.00003 0.00000 -0.00016 -0.00016 2.03394 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.02942 0.00001 0.00000 0.00005 0.00005 2.02947 R16 4.04350 -0.00004 0.00000 -0.00002 -0.00002 4.04348 A1 2.08832 0.00000 0.00000 0.00014 0.00014 2.08845 A2 2.07417 0.00000 0.00000 -0.00017 -0.00017 2.07400 A3 2.00149 0.00001 0.00000 0.00004 0.00004 2.00154 A4 2.12318 0.00010 0.00000 0.00039 0.00039 2.12357 A5 2.05027 -0.00006 0.00000 -0.00033 -0.00033 2.04995 A6 2.05006 -0.00004 0.00000 0.00002 0.00002 2.05008 A7 1.80455 -0.00004 0.00000 0.00006 0.00006 1.80461 A8 2.08781 0.00005 0.00000 0.00051 0.00051 2.08832 A9 2.07496 -0.00005 0.00000 -0.00077 -0.00077 2.07419 A10 1.76421 0.00000 0.00000 0.00013 0.00013 1.76434 A11 1.59424 0.00005 0.00000 0.00070 0.00070 1.59493 A12 2.00168 0.00000 0.00000 -0.00022 -0.00022 2.00146 A13 1.80375 0.00001 0.00000 0.00052 0.00052 1.80427 A14 1.59478 0.00001 0.00000 0.00073 0.00073 1.59551 A15 1.76475 -0.00004 0.00000 -0.00116 -0.00116 1.76359 A16 2.07446 -0.00001 0.00000 -0.00014 -0.00014 2.07432 A17 2.08773 0.00004 0.00000 0.00053 0.00053 2.08826 A18 2.00214 -0.00002 0.00000 -0.00046 -0.00046 2.00168 A19 2.12363 0.00004 0.00000 0.00026 0.00026 2.12389 A20 2.04976 0.00002 0.00000 0.00027 0.00027 2.05003 A21 2.05043 -0.00007 0.00000 -0.00074 -0.00074 2.04968 A22 2.07398 0.00003 0.00000 0.00074 0.00074 2.07472 A23 2.08830 -0.00002 0.00000 -0.00069 -0.00069 2.08761 A24 2.00177 -0.00001 0.00000 -0.00015 -0.00015 2.00162 A25 1.80460 -0.00001 0.00000 -0.00013 -0.00013 1.80447 A26 1.76404 0.00000 0.00000 -0.00003 -0.00003 1.76401 A27 1.59523 0.00001 0.00000 0.00015 0.00015 1.59538 A28 1.80418 0.00000 0.00000 0.00025 0.00025 1.80443 A29 1.59576 -0.00003 0.00000 -0.00073 -0.00073 1.59502 A30 1.76386 0.00003 0.00000 0.00071 0.00071 1.76457 D1 3.07250 0.00000 0.00000 0.00048 0.00048 3.07299 D2 0.30450 0.00000 0.00000 0.00022 0.00022 0.30472 D3 -0.60080 -0.00001 0.00000 0.00051 0.00051 -0.60029 D4 2.91438 -0.00001 0.00000 0.00025 0.00025 2.91463 D5 -1.12999 0.00001 0.00000 0.00073 0.00073 -1.12926 D6 -3.07193 0.00002 0.00000 0.00028 0.00028 -3.07165 D7 0.60037 0.00002 0.00000 0.00134 0.00134 0.60170 D8 1.63806 0.00001 0.00000 0.00092 0.00092 1.63898 D9 -0.30388 0.00001 0.00000 0.00047 0.00047 -0.30341 D10 -2.91477 0.00002 0.00000 0.00153 0.00153 -2.91324 D11 -0.00046 -0.00002 0.00000 -0.00126 -0.00126 -0.00173 D12 2.09610 -0.00002 0.00000 -0.00111 -0.00111 2.09499 D13 -2.17078 -0.00005 0.00000 -0.00156 -0.00156 -2.17234 D14 2.17003 0.00002 0.00000 -0.00062 -0.00062 2.16941 D15 -2.01659 0.00001 0.00000 -0.00047 -0.00047 -2.01706 D16 -0.00029 -0.00001 0.00000 -0.00092 -0.00092 -0.00121 D17 -2.09751 0.00003 0.00000 -0.00067 -0.00067 -2.09818 D18 -0.00095 0.00002 0.00000 -0.00052 -0.00052 -0.00147 D19 2.01535 0.00000 0.00000 -0.00097 -0.00097 2.01438 D20 1.13123 -0.00003 0.00000 -0.00025 -0.00025 1.13099 D21 -1.63777 0.00001 0.00000 0.00056 0.00056 -1.63721 D22 -0.59913 -0.00005 0.00000 -0.00138 -0.00138 -0.60051 D23 2.91505 -0.00001 0.00000 -0.00057 -0.00057 2.91448 D24 3.07325 -0.00006 0.00000 -0.00108 -0.00108 3.07217 D25 0.30424 -0.00002 0.00000 -0.00027 -0.00027 0.30397 D26 0.60066 0.00001 0.00000 0.00129 0.00129 0.60195 D27 -3.07243 0.00001 0.00000 0.00103 0.00103 -3.07140 D28 -2.91366 -0.00001 0.00000 0.00068 0.00068 -2.91297 D29 -0.30356 -0.00001 0.00000 0.00043 0.00043 -0.30313 D30 1.13050 0.00000 0.00000 0.00055 0.00055 1.13106 D31 -1.63750 0.00000 0.00000 0.00029 0.00029 -1.63721 D32 -0.00046 0.00002 0.00000 -0.00157 -0.00157 -0.00203 D33 -2.09687 -0.00001 0.00000 -0.00217 -0.00217 -2.09904 D34 2.17028 0.00000 0.00000 -0.00194 -0.00194 2.16834 D35 -2.17146 0.00002 0.00000 -0.00166 -0.00166 -2.17312 D36 2.01531 0.00000 0.00000 -0.00226 -0.00226 2.01306 D37 -0.00072 0.00001 0.00000 -0.00202 -0.00202 -0.00275 D38 2.09606 0.00002 0.00000 -0.00173 -0.00173 2.09433 D39 -0.00034 -0.00001 0.00000 -0.00233 -0.00233 -0.00267 D40 -2.01638 0.00000 0.00000 -0.00210 -0.00210 -2.01848 D41 -1.13096 0.00003 0.00000 0.00176 0.00176 -1.12920 D42 1.63791 0.00001 0.00000 0.00116 0.00116 1.63907 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003699 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-3.448851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573343 -0.152893 -1.044221 2 6 0 -2.000008 -0.547843 0.148973 3 6 0 -0.868868 0.067676 0.648951 4 6 0 0.632453 -0.399833 -0.802288 5 6 0 -0.049415 -1.157083 -1.734974 6 6 0 -1.072566 -0.623807 -2.494842 7 1 0 -3.414566 -0.694479 -1.434555 8 1 0 -2.222133 -1.540197 0.501759 9 1 0 -0.021557 -2.227055 -1.621684 10 1 0 -1.009549 0.403774 -2.801617 11 1 0 -1.623269 -1.258548 -3.163571 12 1 0 -2.545057 0.886697 -1.313488 13 1 0 -0.412698 -0.306960 1.546112 14 1 0 -0.736577 1.121015 0.484704 15 1 0 0.800453 0.641985 -1.003248 16 1 0 1.378553 -0.863482 -0.184472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381452 0.000000 3 C 2.412616 1.381420 0.000000 4 C 3.224382 2.802973 2.139771 0.000000 5 C 2.802811 2.779432 2.802612 1.381403 0.000000 6 C 2.139718 2.802798 3.225380 2.412881 1.381528 7 H 1.073933 2.128388 3.376752 4.106695 3.410058 8 H 2.106660 1.076367 2.106715 3.339106 3.141728 9 H 3.338746 3.141536 3.337590 2.106628 1.076314 10 H 2.417389 3.254623 3.469751 2.709110 2.120345 11 H 2.572306 3.408809 4.106497 3.376586 2.127957 12 H 1.074268 2.119852 2.707687 3.465985 3.253139 13 H 3.376678 2.128281 1.073937 2.572148 3.408842 14 H 2.708165 2.119920 1.074244 2.417347 3.254057 15 H 3.466411 3.253596 2.417896 1.074241 2.119987 16 H 4.106286 3.409617 2.571488 1.073933 2.128226 6 7 8 9 10 6 C 0.000000 7 H 2.571802 0.000000 8 H 3.337798 2.426201 0.000000 9 H 2.106520 3.727776 3.134217 0.000000 10 H 1.074247 2.976429 4.020160 3.047890 0.000000 11 H 1.073950 2.552727 3.724595 2.425057 1.808585 12 H 2.417736 1.808541 3.047822 4.019762 2.192151 13 H 4.106717 4.248030 2.426026 3.724874 4.445686 14 H 3.469148 3.761807 3.047821 4.019663 3.374738 15 H 2.708373 4.442808 4.020322 3.047877 2.562613 16 H 3.376868 4.956335 3.727438 2.425946 3.762767 11 12 13 14 15 11 H 0.000000 12 H 2.979023 0.000000 13 H 4.955009 3.761526 0.000000 14 H 4.445048 2.561053 1.808479 0.000000 15 H 3.762107 3.368763 2.978501 2.192244 0.000000 16 H 4.247592 4.442129 2.552100 2.976541 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068291 -1.207350 0.179228 2 6 0 1.389746 -0.001868 -0.413975 3 6 0 1.071406 1.205263 0.177475 4 6 0 -1.068363 1.207468 0.179202 5 6 0 -1.389683 0.001933 -0.413854 6 6 0 -1.071425 -1.205410 0.177461 7 1 0 1.274091 -2.125753 -0.337991 8 1 0 1.567190 -0.002935 -1.475614 9 1 0 -1.567023 0.002759 -1.475457 10 1 0 -1.098404 -1.281427 1.248676 11 1 0 -1.278629 -2.121928 -0.342568 12 1 0 1.093747 -1.280549 1.250697 13 1 0 1.278492 2.122274 -0.341707 14 1 0 1.098273 1.280500 1.248744 15 1 0 -1.093969 1.281182 1.250605 16 1 0 -1.273604 2.125659 -0.338613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350152 3.7592438 2.3804011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8380149797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802290 A.U. after 13 cycles Convg = 0.7309D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008021 0.000038224 -0.000011415 2 6 -0.000034535 -0.000033819 0.000017937 3 6 -0.000009813 0.000069510 0.000020603 4 6 0.000014021 -0.000035887 -0.000005769 5 6 0.000000105 0.000062667 -0.000060467 6 6 0.000015592 -0.000030859 0.000020695 7 1 0.000014832 -0.000027602 0.000011081 8 1 0.000005725 -0.000003005 0.000001394 9 1 0.000007672 -0.000037194 0.000030541 10 1 0.000016940 -0.000002375 0.000015880 11 1 -0.000016582 0.000025043 -0.000005932 12 1 -0.000011823 -0.000006422 -0.000010424 13 1 -0.000013111 -0.000024044 -0.000005735 14 1 0.000013559 0.000005690 -0.000008849 15 1 -0.000001922 0.000008908 0.000006792 16 1 0.000007362 -0.000008837 -0.000016332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069510 RMS 0.000023845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040388 RMS 0.000011622 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 23 24 25 26 28 29 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20286 0.00222 0.00942 0.01656 0.01771 Eigenvalues --- 0.01806 0.02939 0.03526 0.04134 0.04344 Eigenvalues --- 0.05079 0.05305 0.05443 0.05792 0.06272 Eigenvalues --- 0.06595 0.06853 0.07021 0.07118 0.07766 Eigenvalues --- 0.08376 0.09683 0.10326 0.12336 0.12791 Eigenvalues --- 0.15596 0.18065 0.23116 0.29971 0.36355 Eigenvalues --- 0.38053 0.38228 0.38240 0.38546 0.38760 Eigenvalues --- 0.38771 0.38915 0.38947 0.39145 0.41868 Eigenvalues --- 0.46829 0.487651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.56587 -0.56034 -0.23331 0.22943 0.22567 R4 D2 D1 D29 A13 1 -0.21774 0.10620 0.10415 -0.10234 -0.09772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.22567 0.00001 -0.20286 2 R2 0.00417 -0.00151 0.00002 0.00222 3 R3 0.00346 -0.00284 -0.00002 0.00942 4 R4 -0.06457 -0.21774 -0.00001 0.01656 5 R5 0.00000 0.00515 -0.00002 0.01771 6 R6 0.57950 0.56587 -0.00001 0.01806 7 R7 -0.00417 0.00105 0.00000 0.02939 8 R8 -0.00346 0.00334 0.00000 0.03526 9 R9 -0.06456 -0.23331 0.00002 0.04134 10 R10 -0.00346 0.00308 -0.00001 0.04344 11 R11 -0.00417 0.00178 0.00001 0.05079 12 R12 0.06458 0.22943 0.00000 0.05305 13 R13 0.00000 -0.00015 0.00000 0.05443 14 R14 0.00346 -0.00238 0.00001 0.05792 15 R15 0.00417 -0.00220 0.00001 0.06272 16 R16 -0.57946 -0.56034 0.00002 0.06595 17 A1 -0.04612 -0.04312 -0.00001 0.06853 18 A2 -0.02042 -0.03119 0.00002 0.07021 19 A3 -0.01832 0.00731 0.00001 0.07118 20 A4 0.00011 -0.01744 0.00000 0.07766 21 A5 -0.00994 -0.00220 -0.00001 0.08376 22 A6 0.00984 0.01766 0.00003 0.09683 23 A7 -0.10820 -0.07704 0.00001 0.10326 24 A8 0.04608 0.04374 0.00003 0.12336 25 A9 0.02047 0.02783 0.00002 0.12791 26 A10 -0.04609 -0.01307 -0.00005 0.15596 27 A11 -0.00887 -0.04626 0.00001 0.18065 28 A12 0.01831 -0.00246 0.00000 0.23116 29 A13 -0.10823 -0.09772 0.00002 0.29971 30 A14 -0.00882 -0.03820 0.00004 0.36355 31 A15 -0.04614 0.00206 0.00000 0.38053 32 A16 0.02041 0.04101 -0.00001 0.38228 33 A17 0.04606 0.03369 0.00000 0.38240 34 A18 0.01829 -0.00578 0.00000 0.38546 35 A19 -0.00011 -0.00167 0.00000 0.38760 36 A20 0.00994 0.00076 0.00000 0.38771 37 A21 -0.00984 -0.00085 -0.00001 0.38915 38 A22 -0.02048 -0.03593 0.00000 0.38947 39 A23 -0.04607 -0.03605 0.00003 0.39145 40 A24 -0.01832 0.00510 -0.00003 0.41868 41 A25 0.10819 0.08943 -0.00001 0.46829 42 A26 0.04612 0.01248 0.00000 0.48765 43 A27 0.00888 0.02918 0.000001000.00000 44 A28 0.10818 0.09664 0.000001000.00000 45 A29 0.00886 0.03065 0.000001000.00000 46 A30 0.04616 0.00241 0.000001000.00000 47 D1 0.16620 0.10415 0.000001000.00000 48 D2 0.16416 0.10620 0.000001000.00000 49 D3 -0.01370 -0.03145 0.000001000.00000 50 D4 -0.01573 -0.02939 0.000001000.00000 51 D5 0.05459 0.04690 0.000001000.00000 52 D6 0.16616 0.09652 0.000001000.00000 53 D7 -0.01372 -0.04483 0.000001000.00000 54 D8 0.05260 0.04080 0.000001000.00000 55 D9 0.16417 0.09042 0.000001000.00000 56 D10 -0.01572 -0.05093 0.000001000.00000 57 D11 0.00010 -0.00212 0.000001000.00000 58 D12 0.00076 0.01326 0.000001000.00000 59 D13 0.01196 -0.00113 0.000001000.00000 60 D14 -0.01190 0.00976 0.000001000.00000 61 D15 -0.01123 0.02513 0.000001000.00000 62 D16 -0.00004 0.01074 0.000001000.00000 63 D17 -0.00068 -0.00492 0.000001000.00000 64 D18 -0.00001 0.01046 0.000001000.00000 65 D19 0.01119 -0.00393 0.000001000.00000 66 D20 -0.05455 -0.04544 0.000001000.00000 67 D21 -0.05255 -0.04001 0.000001000.00000 68 D22 0.01376 0.04472 0.000001000.00000 69 D23 0.01577 0.05015 0.000001000.00000 70 D24 -0.16616 -0.09553 0.000001000.00000 71 D25 -0.16415 -0.09010 0.000001000.00000 72 D26 0.01370 0.03875 0.000001000.00000 73 D27 -0.16618 -0.09724 0.000001000.00000 74 D28 0.01572 0.03364 0.000001000.00000 75 D29 -0.16416 -0.10234 0.000001000.00000 76 D30 0.05461 0.04624 0.000001000.00000 77 D31 0.05258 0.04830 0.000001000.00000 78 D32 -0.00007 -0.01660 0.000001000.00000 79 D33 0.00070 -0.00411 0.000001000.00000 80 D34 0.01191 -0.01665 0.000001000.00000 81 D35 -0.01196 -0.01008 0.000001000.00000 82 D36 -0.01119 0.00241 0.000001000.00000 83 D37 0.00002 -0.01013 0.000001000.00000 84 D38 -0.00076 -0.02575 0.000001000.00000 85 D39 0.00001 -0.01326 0.000001000.00000 86 D40 0.01123 -0.02580 0.000001000.00000 87 D41 -0.05466 -0.04352 0.000001000.00000 88 D42 -0.05264 -0.04862 0.000001000.00000 RFO step: Lambda0=9.230340936D-10 Lambda=-3.88977081D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138635 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00000 0.00000 0.00006 0.00006 2.61062 R2 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R3 2.03007 0.00000 0.00000 -0.00002 -0.00002 2.03005 R4 2.61050 0.00003 0.00000 -0.00005 -0.00005 2.61045 R5 2.03404 0.00000 0.00000 0.00002 0.00002 2.03406 R6 4.04358 0.00004 0.00000 0.00055 0.00055 4.04413 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R9 2.61047 -0.00001 0.00000 0.00003 0.00003 2.61050 R10 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61071 -0.00002 0.00000 -0.00010 -0.00010 2.61061 R13 2.03394 0.00004 0.00000 0.00002 0.00002 2.03395 R14 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03005 R15 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 R16 4.04348 0.00000 0.00000 0.00031 0.00031 4.04379 A1 2.08845 -0.00001 0.00000 -0.00030 -0.00030 2.08816 A2 2.07400 0.00001 0.00000 0.00034 0.00034 2.07434 A3 2.00154 0.00000 0.00000 0.00001 0.00001 2.00154 A4 2.12357 -0.00001 0.00000 0.00012 0.00012 2.12369 A5 2.04995 0.00001 0.00000 -0.00005 -0.00005 2.04990 A6 2.05008 0.00000 0.00000 -0.00007 -0.00007 2.05001 A7 1.80461 0.00000 0.00000 -0.00025 -0.00025 1.80436 A8 2.08832 -0.00002 0.00000 0.00001 0.00001 2.08833 A9 2.07419 0.00002 0.00000 0.00011 0.00011 2.07430 A10 1.76434 0.00000 0.00000 -0.00027 -0.00027 1.76407 A11 1.59493 -0.00001 0.00000 0.00005 0.00005 1.59499 A12 2.00146 0.00001 0.00000 0.00012 0.00012 2.00158 A13 1.80427 0.00000 0.00000 -0.00001 -0.00001 1.80426 A14 1.59551 -0.00001 0.00000 -0.00045 -0.00045 1.59506 A15 1.76359 0.00002 0.00000 0.00037 0.00037 1.76396 A16 2.07432 0.00001 0.00000 0.00007 0.00007 2.07440 A17 2.08826 -0.00001 0.00000 -0.00011 -0.00011 2.08815 A18 2.00168 0.00000 0.00000 0.00008 0.00008 2.00175 A19 2.12389 0.00000 0.00000 -0.00018 -0.00018 2.12371 A20 2.05003 -0.00003 0.00000 0.00005 0.00005 2.05008 A21 2.04968 0.00002 0.00000 0.00023 0.00023 2.04991 A22 2.07472 -0.00001 0.00000 -0.00034 -0.00034 2.07437 A23 2.08761 0.00001 0.00000 0.00042 0.00042 2.08803 A24 2.00162 0.00000 0.00000 0.00005 0.00005 2.00167 A25 1.80447 0.00000 0.00000 -0.00001 -0.00001 1.80445 A26 1.76401 0.00000 0.00000 0.00018 0.00018 1.76418 A27 1.59538 0.00000 0.00000 -0.00024 -0.00024 1.59514 A28 1.80443 0.00002 0.00000 -0.00015 -0.00015 1.80428 A29 1.59502 0.00000 0.00000 0.00025 0.00025 1.59528 A30 1.76457 -0.00002 0.00000 -0.00039 -0.00039 1.76418 D1 3.07299 -0.00001 0.00000 -0.00088 -0.00088 3.07211 D2 0.30472 -0.00001 0.00000 -0.00085 -0.00085 0.30387 D3 -0.60029 -0.00001 0.00000 -0.00077 -0.00077 -0.60106 D4 2.91463 0.00000 0.00000 -0.00074 -0.00074 2.91389 D5 -1.12926 0.00000 0.00000 -0.00111 -0.00111 -1.13037 D6 -3.07165 0.00001 0.00000 -0.00060 -0.00060 -3.07225 D7 0.60170 0.00000 0.00000 -0.00115 -0.00115 0.60055 D8 1.63898 0.00000 0.00000 -0.00113 -0.00113 1.63785 D9 -0.30341 0.00000 0.00000 -0.00062 -0.00062 -0.30403 D10 -2.91324 -0.00001 0.00000 -0.00117 -0.00117 -2.91441 D11 -0.00173 0.00001 0.00000 0.00198 0.00198 0.00026 D12 2.09499 0.00001 0.00000 0.00192 0.00192 2.09691 D13 -2.17234 0.00002 0.00000 0.00195 0.00195 -2.17040 D14 2.16941 -0.00001 0.00000 0.00178 0.00178 2.17120 D15 -2.01706 -0.00001 0.00000 0.00173 0.00173 -2.01533 D16 -0.00121 -0.00001 0.00000 0.00175 0.00175 0.00054 D17 -2.09818 0.00000 0.00000 0.00189 0.00189 -2.09629 D18 -0.00147 0.00000 0.00000 0.00183 0.00183 0.00036 D19 2.01438 0.00000 0.00000 0.00186 0.00186 2.01624 D20 1.13099 -0.00001 0.00000 -0.00066 -0.00066 1.13033 D21 -1.63721 -0.00001 0.00000 -0.00101 -0.00101 -1.63822 D22 -0.60051 0.00000 0.00000 -0.00014 -0.00014 -0.60065 D23 2.91448 0.00000 0.00000 -0.00049 -0.00049 2.91399 D24 3.07217 0.00000 0.00000 -0.00025 -0.00025 3.07192 D25 0.30397 0.00001 0.00000 -0.00060 -0.00060 0.30337 D26 0.60195 0.00001 0.00000 -0.00135 -0.00135 0.60060 D27 -3.07140 0.00001 0.00000 -0.00106 -0.00106 -3.07246 D28 -2.91297 -0.00001 0.00000 -0.00103 -0.00103 -2.91401 D29 -0.30313 -0.00001 0.00000 -0.00075 -0.00075 -0.30388 D30 1.13106 -0.00001 0.00000 -0.00095 -0.00095 1.13011 D31 -1.63721 0.00000 0.00000 -0.00092 -0.00092 -1.63813 D32 -0.00203 0.00000 0.00000 0.00239 0.00239 0.00035 D33 -2.09904 0.00001 0.00000 0.00270 0.00270 -2.09634 D34 2.16834 0.00001 0.00000 0.00263 0.00263 2.17098 D35 -2.17312 0.00001 0.00000 0.00264 0.00264 -2.17048 D36 2.01306 0.00002 0.00000 0.00295 0.00296 2.01601 D37 -0.00275 0.00002 0.00000 0.00289 0.00289 0.00015 D38 2.09433 0.00000 0.00000 0.00267 0.00267 2.09700 D39 -0.00267 0.00001 0.00000 0.00298 0.00298 0.00031 D40 -2.01848 0.00002 0.00000 0.00292 0.00292 -2.01556 D41 -1.12920 0.00000 0.00000 -0.00145 -0.00145 -1.13064 D42 1.63907 -0.00001 0.00000 -0.00113 -0.00113 1.63794 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004539 0.001800 NO RMS Displacement 0.001386 0.001200 NO Predicted change in Energy=-1.941024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573805 -0.153825 -1.044099 2 6 0 -1.999835 -0.547737 0.149167 3 6 0 -0.868978 0.068704 0.648577 4 6 0 0.632677 -0.400851 -0.802083 5 6 0 -0.049700 -1.157308 -1.735062 6 6 0 -1.072246 -0.622796 -2.494782 7 1 0 -3.414269 -0.696881 -1.434035 8 1 0 -2.221205 -1.540070 0.502526 9 1 0 -0.022489 -2.227359 -1.622279 10 1 0 -1.008509 0.405233 -2.799932 11 1 0 -1.623100 -1.256194 -3.164640 12 1 0 -2.547101 0.885648 -1.313925 13 1 0 -0.412692 -0.304857 1.546120 14 1 0 -0.736739 1.121830 0.482918 15 1 0 0.801710 0.640857 -1.002745 16 1 0 1.378132 -0.865424 -0.184185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381481 0.000000 3 C 2.412696 1.381393 0.000000 4 C 3.225077 2.802957 2.140062 0.000000 5 C 2.802769 2.779374 2.802865 1.381418 0.000000 6 C 2.139882 2.802949 3.224934 2.412728 1.381477 7 H 1.073936 2.128238 3.376669 4.106674 3.409242 8 H 2.106668 1.076380 2.106657 3.338333 3.141455 9 H 3.338120 3.141504 3.338448 2.106679 1.076322 10 H 2.417778 3.253930 3.467699 2.708258 2.120094 11 H 2.572111 3.409568 4.106663 3.376658 2.128158 12 H 1.074255 2.120078 2.708304 3.468148 3.253926 13 H 3.376752 2.128260 1.073931 2.572172 3.409485 14 H 2.708115 2.119966 1.074246 2.417660 3.253602 15 H 3.468044 3.253968 2.417731 1.074241 2.120044 16 H 4.106535 3.409209 2.572079 1.073931 2.128173 6 7 8 9 10 6 C 0.000000 7 H 2.572109 0.000000 8 H 3.338466 2.425827 0.000000 9 H 2.106626 3.725851 3.133930 0.000000 10 H 1.074254 2.977921 4.020083 3.047891 0.000000 11 H 1.073938 2.552668 3.726449 2.425694 1.808611 12 H 2.417648 1.808536 3.047919 4.019895 2.192323 13 H 4.106700 4.247878 2.426017 3.726530 4.443804 14 H 3.467417 3.761859 3.047907 4.019835 3.371123 15 H 2.708267 4.444101 4.019988 3.047916 2.561697 16 H 3.376697 4.955566 3.725849 2.425845 3.762015 11 12 13 14 15 11 H 0.000000 12 H 2.977652 0.000000 13 H 4.955945 3.762029 0.000000 14 H 4.443569 2.561608 1.808547 0.000000 15 H 3.761954 3.372134 2.977559 2.192111 0.000000 16 H 4.247730 4.444099 2.552497 2.977731 1.808641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070001 -1.206328 0.178222 2 6 0 1.389745 0.000150 -0.413947 3 6 0 1.069926 1.206368 0.178506 4 6 0 -1.070136 1.206333 0.178234 5 6 0 -1.389628 -0.000099 -0.414016 6 6 0 -1.069881 -1.206394 0.178514 7 1 0 1.276351 -2.123793 -0.340447 8 1 0 1.567011 0.000240 -1.475629 9 1 0 -1.566918 -0.000321 -1.475636 10 1 0 -1.096026 -1.280750 1.249873 11 1 0 -1.276317 -2.123949 -0.339965 12 1 0 1.096297 -1.281013 1.249555 13 1 0 1.276250 2.124085 -0.339716 14 1 0 1.095772 1.280595 1.249873 15 1 0 -1.096338 1.280947 1.249560 16 1 0 -1.276247 2.123781 -0.340549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350360 3.7588974 2.3803250 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8349367025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802462 A.U. after 9 cycles Convg = 0.7209D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011865 0.000006963 -0.000035322 2 6 -0.000020944 -0.000000770 0.000016610 3 6 -0.000019801 0.000028424 0.000023552 4 6 -0.000005288 -0.000044801 -0.000016368 5 6 0.000051272 0.000070178 -0.000043977 6 6 -0.000024864 -0.000015111 0.000026664 7 1 0.000004534 -0.000009836 0.000004730 8 1 0.000004491 0.000009404 0.000003244 9 1 0.000000150 -0.000028078 0.000018195 10 1 0.000002873 -0.000006448 -0.000002618 11 1 -0.000009523 0.000005447 0.000004083 12 1 0.000000726 -0.000001523 0.000005389 13 1 -0.000003909 -0.000019990 -0.000006125 14 1 -0.000001093 0.000003705 0.000003936 15 1 0.000003634 -0.000000145 0.000002719 16 1 0.000005878 0.000002581 -0.000004711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070178 RMS 0.000020117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042686 RMS 0.000008691 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 23 24 25 26 28 29 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19976 0.00293 0.00912 0.01644 0.01725 Eigenvalues --- 0.01796 0.02929 0.03519 0.04184 0.04395 Eigenvalues --- 0.05084 0.05299 0.05381 0.05819 0.06300 Eigenvalues --- 0.06629 0.06852 0.07066 0.07095 0.07747 Eigenvalues --- 0.08396 0.09678 0.10217 0.12284 0.12425 Eigenvalues --- 0.15447 0.18082 0.22999 0.29953 0.36378 Eigenvalues --- 0.38053 0.38229 0.38240 0.38546 0.38760 Eigenvalues --- 0.38772 0.38916 0.38948 0.39164 0.41889 Eigenvalues --- 0.46840 0.487641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R12 R1 1 0.56521 -0.55956 -0.23402 0.23068 0.22621 R4 D29 D27 D2 D24 1 -0.21877 -0.11002 -0.10403 0.10259 -0.09862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.22621 0.00004 -0.19976 2 R2 0.00417 -0.00136 0.00000 0.00293 3 R3 0.00346 -0.00288 0.00000 0.00912 4 R4 -0.06457 -0.21877 0.00000 0.01644 5 R5 0.00000 0.00551 0.00000 0.01725 6 R6 0.57950 0.56521 0.00000 0.01796 7 R7 -0.00417 0.00093 0.00000 0.02929 8 R8 -0.00346 0.00341 0.00000 0.03519 9 R9 -0.06456 -0.23402 0.00000 0.04184 10 R10 -0.00346 0.00305 0.00001 0.04395 11 R11 -0.00417 0.00181 0.00000 0.05084 12 R12 0.06457 0.23068 0.00000 0.05299 13 R13 0.00000 -0.00252 0.00000 0.05381 14 R14 0.00346 -0.00205 0.00001 0.05819 15 R15 0.00417 -0.00218 0.00001 0.06300 16 R16 -0.57945 -0.55956 0.00001 0.06629 17 A1 -0.04609 -0.04509 -0.00001 0.06852 18 A2 -0.02044 -0.02776 0.00001 0.07066 19 A3 -0.01831 0.00653 0.00001 0.07095 20 A4 -0.00001 -0.01606 -0.00001 0.07747 21 A5 -0.00988 -0.00448 -0.00001 0.08396 22 A6 0.00990 0.01736 0.00001 0.09678 23 A7 -0.10822 -0.07326 -0.00001 0.10217 24 A8 0.04607 0.04720 0.00004 0.12284 25 A9 0.02041 0.02531 -0.00001 0.12425 26 A10 -0.04611 -0.01015 -0.00003 0.15447 27 A11 -0.00884 -0.05239 0.00000 0.18082 28 A12 0.01829 -0.00423 0.00002 0.22999 29 A13 -0.10822 -0.09725 0.00000 0.29953 30 A14 -0.00884 -0.03712 0.00003 0.36378 31 A15 -0.04612 -0.00115 0.00000 0.38053 32 A16 0.02042 0.04106 -0.00001 0.38229 33 A17 0.04604 0.03578 0.00000 0.38240 34 A18 0.01829 -0.00719 0.00000 0.38546 35 A19 0.00002 -0.00168 0.00000 0.38760 36 A20 0.00989 0.00323 0.00000 0.38772 37 A21 -0.00991 -0.00375 -0.00001 0.38916 38 A22 -0.02044 -0.03636 0.00000 0.38948 39 A23 -0.04607 -0.03605 0.00001 0.39164 40 A24 -0.01831 0.00521 -0.00001 0.41889 41 A25 0.10818 0.09259 -0.00001 0.46840 42 A26 0.04613 0.01269 0.00000 0.48764 43 A27 0.00888 0.02437 0.000001000.00000 44 A28 0.10818 0.09688 0.000001000.00000 45 A29 0.00888 0.02552 0.000001000.00000 46 A30 0.04613 0.00776 0.000001000.00000 47 D1 0.16621 0.09682 0.000001000.00000 48 D2 0.16416 0.10259 0.000001000.00000 49 D3 -0.01369 -0.03763 0.000001000.00000 50 D4 -0.01574 -0.03186 0.000001000.00000 51 D5 0.05456 0.05499 0.000001000.00000 52 D6 0.16615 0.09667 0.000001000.00000 53 D7 -0.01376 -0.04261 0.000001000.00000 54 D8 0.05258 0.04477 0.000001000.00000 55 D9 0.16417 0.08645 0.000001000.00000 56 D10 -0.01573 -0.05283 0.000001000.00000 57 D11 -0.00001 -0.00440 0.000001000.00000 58 D12 0.00072 0.01147 0.000001000.00000 59 D13 0.01192 -0.00451 0.000001000.00000 60 D14 -0.01195 0.01407 0.000001000.00000 61 D15 -0.01122 0.02995 0.000001000.00000 62 D16 -0.00002 0.01396 0.000001000.00000 63 D17 -0.00074 -0.00345 0.000001000.00000 64 D18 -0.00001 0.01242 0.000001000.00000 65 D19 0.01119 -0.00356 0.000001000.00000 66 D20 -0.05458 -0.04586 0.000001000.00000 67 D21 -0.05257 -0.03846 0.000001000.00000 68 D22 0.01375 0.04273 0.000001000.00000 69 D23 0.01576 0.05013 0.000001000.00000 70 D24 -0.16616 -0.09862 0.000001000.00000 71 D25 -0.16415 -0.09121 0.000001000.00000 72 D26 0.01369 0.03269 0.000001000.00000 73 D27 -0.16620 -0.10403 0.000001000.00000 74 D28 0.01571 0.02670 0.000001000.00000 75 D29 -0.16418 -0.11002 0.000001000.00000 76 D30 0.05465 0.03740 0.000001000.00000 77 D31 0.05260 0.04317 0.000001000.00000 78 D32 0.00001 -0.01349 0.000001000.00000 79 D33 0.00074 0.00088 0.000001000.00000 80 D34 0.01194 -0.01124 0.000001000.00000 81 D35 -0.01192 -0.00616 0.000001000.00000 82 D36 -0.01120 0.00820 0.000001000.00000 83 D37 0.00000 -0.00391 0.000001000.00000 84 D38 -0.00071 -0.01995 0.000001000.00000 85 D39 0.00001 -0.00559 0.000001000.00000 86 D40 0.01121 -0.01770 0.000001000.00000 87 D41 -0.05466 -0.04344 0.000001000.00000 88 D42 -0.05264 -0.04943 0.000001000.00000 RFO step: Lambda0=7.971337590D-09 Lambda=-4.71600351D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021528 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 0.00001 0.00000 -0.00004 -0.00004 2.61058 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R4 2.61045 0.00000 0.00000 0.00010 0.00010 2.61055 R5 2.03406 -0.00001 0.00000 -0.00003 -0.00003 2.03403 R6 4.04413 0.00004 0.00000 -0.00003 -0.00003 4.04410 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.61050 -0.00002 0.00000 0.00004 0.00004 2.61054 R10 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R11 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61061 0.00000 0.00000 -0.00004 -0.00004 2.61057 R13 2.03395 0.00003 0.00000 0.00008 0.00008 2.03404 R14 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R15 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R16 4.04379 -0.00001 0.00000 0.00006 0.00006 4.04385 A1 2.08816 -0.00001 0.00000 -0.00001 -0.00001 2.08815 A2 2.07434 0.00000 0.00000 -0.00002 -0.00002 2.07432 A3 2.00154 0.00001 0.00000 0.00007 0.00007 2.00162 A4 2.12369 0.00001 0.00000 0.00005 0.00005 2.12374 A5 2.04990 0.00000 0.00000 0.00002 0.00002 2.04992 A6 2.05001 -0.00001 0.00000 -0.00009 -0.00009 2.04992 A7 1.80436 0.00000 0.00000 0.00003 0.00003 1.80439 A8 2.08833 -0.00001 0.00000 -0.00016 -0.00016 2.08817 A9 2.07430 0.00000 0.00000 0.00004 0.00004 2.07434 A10 1.76407 0.00000 0.00000 0.00004 0.00004 1.76411 A11 1.59499 0.00000 0.00000 0.00007 0.00007 1.59505 A12 2.00158 0.00001 0.00000 0.00007 0.00007 2.00165 A13 1.80426 0.00000 0.00000 0.00005 0.00005 1.80431 A14 1.59506 -0.00001 0.00000 0.00006 0.00006 1.59513 A15 1.76396 0.00001 0.00000 0.00009 0.00009 1.76405 A16 2.07440 0.00000 0.00000 0.00002 0.00002 2.07442 A17 2.08815 0.00000 0.00000 -0.00008 -0.00008 2.08807 A18 2.00175 0.00000 0.00000 -0.00004 -0.00004 2.00171 A19 2.12371 0.00001 0.00000 0.00006 0.00006 2.12377 A20 2.05008 -0.00002 0.00000 -0.00014 -0.00014 2.04995 A21 2.04991 0.00000 0.00000 0.00004 0.00004 2.04995 A22 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A23 2.08803 0.00001 0.00000 0.00003 0.00003 2.08806 A24 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A25 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80443 A26 1.76418 0.00000 0.00000 -0.00010 -0.00010 1.76409 A27 1.59514 0.00000 0.00000 0.00005 0.00005 1.59519 A28 1.80428 0.00001 0.00000 0.00009 0.00009 1.80437 A29 1.59528 0.00000 0.00000 -0.00006 -0.00006 1.59521 A30 1.76418 -0.00001 0.00000 -0.00008 -0.00008 1.76410 D1 3.07211 -0.00001 0.00000 -0.00004 -0.00004 3.07207 D2 0.30387 0.00000 0.00000 0.00003 0.00003 0.30390 D3 -0.60106 -0.00001 0.00000 0.00007 0.00007 -0.60099 D4 2.91389 0.00000 0.00000 0.00014 0.00014 2.91402 D5 -1.13037 0.00001 0.00000 0.00018 0.00018 -1.13019 D6 -3.07225 0.00001 0.00000 0.00018 0.00018 -3.07207 D7 0.60055 0.00001 0.00000 0.00029 0.00029 0.60084 D8 1.63785 0.00000 0.00000 0.00013 0.00013 1.63798 D9 -0.30403 0.00001 0.00000 0.00013 0.00013 -0.30389 D10 -2.91441 0.00000 0.00000 0.00024 0.00024 -2.91417 D11 0.00026 0.00000 0.00000 -0.00027 -0.00027 -0.00002 D12 2.09691 0.00001 0.00000 -0.00022 -0.00022 2.09669 D13 -2.17040 0.00000 0.00000 -0.00024 -0.00024 -2.17064 D14 2.17120 -0.00001 0.00000 -0.00043 -0.00043 2.17077 D15 -2.01533 -0.00001 0.00000 -0.00038 -0.00038 -2.01571 D16 0.00054 -0.00001 0.00000 -0.00039 -0.00039 0.00015 D17 -2.09629 0.00000 0.00000 -0.00034 -0.00034 -2.09663 D18 0.00036 0.00000 0.00000 -0.00029 -0.00029 0.00007 D19 2.01624 0.00000 0.00000 -0.00031 -0.00031 2.01593 D20 1.13033 -0.00002 0.00000 -0.00003 -0.00003 1.13030 D21 -1.63822 0.00000 0.00000 0.00009 0.00009 -1.63813 D22 -0.60065 -0.00001 0.00000 -0.00015 -0.00015 -0.60080 D23 2.91399 0.00000 0.00000 -0.00003 -0.00003 2.91396 D24 3.07192 -0.00001 0.00000 0.00008 0.00008 3.07200 D25 0.30337 0.00001 0.00000 0.00020 0.00020 0.30357 D26 0.60060 0.00001 0.00000 0.00031 0.00031 0.60090 D27 -3.07246 0.00001 0.00000 0.00035 0.00035 -3.07212 D28 -2.91401 0.00000 0.00000 0.00015 0.00015 -2.91385 D29 -0.30388 0.00000 0.00000 0.00019 0.00019 -0.30369 D30 1.13011 0.00000 0.00000 0.00010 0.00010 1.13021 D31 -1.63813 0.00000 0.00000 0.00017 0.00017 -1.63796 D32 0.00035 -0.00001 0.00000 -0.00035 -0.00035 0.00001 D33 -2.09634 0.00000 0.00000 -0.00036 -0.00036 -2.09670 D34 2.17098 0.00000 0.00000 -0.00032 -0.00032 2.17066 D35 -2.17048 0.00000 0.00000 -0.00028 -0.00028 -2.17076 D36 2.01601 0.00000 0.00000 -0.00030 -0.00030 2.01572 D37 0.00015 0.00001 0.00000 -0.00025 -0.00025 -0.00011 D38 2.09700 -0.00001 0.00000 -0.00036 -0.00036 2.09664 D39 0.00031 0.00000 0.00000 -0.00037 -0.00037 -0.00006 D40 -2.01556 0.00000 0.00000 -0.00033 -0.00033 -2.01589 D41 -1.13064 0.00001 0.00000 0.00032 0.00032 -1.13032 D42 1.63794 -0.00001 0.00000 0.00017 0.00017 1.63811 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.959552D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 1.5529 3.2264 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3162 1.5089 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0763 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 3.2264 1.5529 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6426 121.8652 112.738 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8509 121.8236 112.8468 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.68 116.3108 107.7156 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6785 124.8057 124.8064 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4506 119.679 115.5063 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4568 115.5072 119.6793 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3825 100.0 64.1071 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6527 112.7397 121.8652 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8485 112.8461 121.8237 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0738 111.198 98.0716 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.386 112.3158 108.8586 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6822 107.716 116.3108 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3764 100.0 64.1075 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3904 112.3175 108.8603 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0677 111.1978 98.0696 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8541 112.8468 121.8236 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6423 112.738 121.8652 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.692 107.7156 116.3108 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6796 124.8064 124.8057 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4611 115.5063 119.679 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4514 119.6793 115.5072 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8528 121.8237 112.8461 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6354 121.8652 112.7397 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6874 116.3108 107.716 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3875 64.1075 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0802 98.0696 111.1978 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3947 108.8603 112.3175 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3776 64.1071 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4025 108.8586 112.3158 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0803 98.0716 111.198 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0189 179.0984 -127.1605 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4103 0.1868 53.8825 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.438 -1.1126 -4.8441 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9533 179.9757 176.199 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7653 -114.6743 -95.8753 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0269 127.1603 -179.1007 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4091 4.8426 1.1103 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8421 64.278 83.0412 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4196 -53.8874 -0.1842 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9835 -176.2051 -179.9732 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0147 0.0 -0.0005 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1442 119.9049 116.9734 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3546 -119.2978 -121.5933 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.4004 119.2999 121.5914 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4701 -120.7952 -121.4347 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0311 0.0021 -0.0014 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1087 -119.9033 -116.975 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0208 0.0016 -0.0011 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.522 120.7989 121.4322 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7631 114.6751 95.8754 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.863 -64.2819 -83.0362 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4148 -4.8441 -1.1126 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9591 176.199 179.9757 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.008 -127.1605 179.0984 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3819 53.8825 0.1868 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4116 1.1103 4.8426 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.039 -179.1007 127.1603 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9603 -179.9732 -176.2051 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.411 -0.1842 -53.8874 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7505 95.8754 114.6751 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8581 -83.0362 -64.2819 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0203 -0.0005 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1115 -116.975 -119.9033 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3877 121.5914 119.2999 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3591 -121.5933 -119.2978 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5091 121.4322 120.7989 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0083 -0.0014 0.0021 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1495 116.9734 119.9049 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0177 -0.0011 0.0016 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4831 -121.4347 -120.7952 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.781 -95.8753 -114.6743 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8471 83.0412 64.278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573805 -0.153825 -1.044099 2 6 0 -1.999835 -0.547737 0.149167 3 6 0 -0.868978 0.068704 0.648577 4 6 0 0.632677 -0.400851 -0.802083 5 6 0 -0.049700 -1.157308 -1.735062 6 6 0 -1.072246 -0.622796 -2.494782 7 1 0 -3.414269 -0.696881 -1.434035 8 1 0 -2.221205 -1.540070 0.502526 9 1 0 -0.022489 -2.227359 -1.622279 10 1 0 -1.008509 0.405233 -2.799932 11 1 0 -1.623100 -1.256194 -3.164640 12 1 0 -2.547101 0.885648 -1.313925 13 1 0 -0.412692 -0.304857 1.546120 14 1 0 -0.736739 1.121830 0.482918 15 1 0 0.801710 0.640857 -1.002745 16 1 0 1.378132 -0.865424 -0.184185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381481 0.000000 3 C 2.412696 1.381393 0.000000 4 C 3.225077 2.802957 2.140062 0.000000 5 C 2.802769 2.779374 2.802865 1.381418 0.000000 6 C 2.139882 2.802949 3.224934 2.412728 1.381477 7 H 1.073936 2.128238 3.376669 4.106674 3.409242 8 H 2.106668 1.076380 2.106657 3.338333 3.141455 9 H 3.338120 3.141504 3.338448 2.106679 1.076322 10 H 2.417778 3.253930 3.467699 2.708258 2.120094 11 H 2.572111 3.409568 4.106663 3.376658 2.128158 12 H 1.074255 2.120078 2.708304 3.468148 3.253926 13 H 3.376752 2.128260 1.073931 2.572172 3.409485 14 H 2.708115 2.119966 1.074246 2.417660 3.253602 15 H 3.468044 3.253968 2.417731 1.074241 2.120044 16 H 4.106535 3.409209 2.572079 1.073931 2.128173 6 7 8 9 10 6 C 0.000000 7 H 2.572109 0.000000 8 H 3.338466 2.425827 0.000000 9 H 2.106626 3.725851 3.133930 0.000000 10 H 1.074254 2.977921 4.020083 3.047891 0.000000 11 H 1.073938 2.552668 3.726449 2.425694 1.808611 12 H 2.417648 1.808536 3.047919 4.019895 2.192323 13 H 4.106700 4.247878 2.426017 3.726530 4.443804 14 H 3.467417 3.761859 3.047907 4.019835 3.371123 15 H 2.708267 4.444101 4.019988 3.047916 2.561697 16 H 3.376697 4.955566 3.725849 2.425845 3.762015 11 12 13 14 15 11 H 0.000000 12 H 2.977652 0.000000 13 H 4.955945 3.762029 0.000000 14 H 4.443569 2.561608 1.808547 0.000000 15 H 3.761954 3.372134 2.977559 2.192111 0.000000 16 H 4.247730 4.444099 2.552497 2.977731 1.808641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070001 -1.206328 0.178222 2 6 0 1.389745 0.000150 -0.413947 3 6 0 1.069926 1.206368 0.178506 4 6 0 -1.070136 1.206333 0.178234 5 6 0 -1.389628 -0.000099 -0.414016 6 6 0 -1.069881 -1.206394 0.178514 7 1 0 1.276351 -2.123793 -0.340447 8 1 0 1.567011 0.000240 -1.475629 9 1 0 -1.566918 -0.000321 -1.475636 10 1 0 -1.096026 -1.280750 1.249873 11 1 0 -1.276317 -2.123949 -0.339965 12 1 0 1.096297 -1.281013 1.249555 13 1 0 1.276250 2.124085 -0.339716 14 1 0 1.095772 1.280595 1.249873 15 1 0 -1.096338 1.280947 1.249560 16 1 0 -1.276247 2.123781 -0.340549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350360 3.7588974 2.3803250 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52288 -0.50443 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31348 -0.29213 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43027 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84104 0.87175 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00489 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08307 1.09473 1.12984 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25784 1.31744 1.32587 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37361 1.40834 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46679 1.47397 1.61231 1.78598 Alpha virt. eigenvalues -- 1.84859 1.86659 1.97390 2.11076 2.63468 Alpha virt. eigenvalues -- 2.69584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342122 0.439180 -0.105829 -0.020008 -0.033012 0.081259 2 C 0.439180 5.282034 0.439306 -0.032995 -0.086075 -0.033004 3 C -0.105829 0.439306 5.342128 0.081055 -0.032996 -0.020006 4 C -0.020008 -0.032995 0.081055 5.342165 0.439294 -0.105819 5 C -0.033012 -0.086075 -0.032996 0.439294 5.282047 0.439155 6 C 0.081259 -0.033004 -0.020006 -0.105819 0.439155 5.342138 7 H 0.392458 -0.044219 0.003247 0.000120 0.000417 -0.009493 8 H -0.043464 0.407751 -0.043460 0.000473 -0.000293 0.000475 9 H 0.000474 -0.000293 0.000474 -0.043447 0.407760 -0.043463 10 H -0.016286 -0.000074 0.000333 0.000911 -0.054304 0.395192 11 H -0.009495 0.000417 0.000120 0.003247 -0.044232 0.392459 12 H 0.395184 -0.054305 0.000908 0.000332 -0.000075 -0.016288 13 H 0.003246 -0.044209 0.392462 -0.009487 0.000416 0.000120 14 H 0.000908 -0.054324 0.395199 -0.016285 -0.000076 0.000333 15 H 0.000332 -0.000075 -0.016278 0.395206 -0.054309 0.000908 16 H 0.000120 0.000417 -0.009485 0.392462 -0.044228 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043464 0.000474 -0.016286 -0.009495 0.395184 2 C -0.044219 0.407751 -0.000293 -0.000074 0.000417 -0.054305 3 C 0.003247 -0.043460 0.000474 0.000333 0.000120 0.000908 4 C 0.000120 0.000473 -0.043447 0.000911 0.003247 0.000332 5 C 0.000417 -0.000293 0.407760 -0.054304 -0.044232 -0.000075 6 C -0.009493 0.000475 -0.043463 0.395192 0.392459 -0.016288 7 H 0.468342 -0.002369 -0.000007 0.000227 -0.000081 -0.023491 8 H -0.002369 0.469742 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469685 0.002373 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477427 -0.023481 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023481 0.468342 0.000226 12 H -0.023491 0.002374 -0.000006 -0.001575 0.000226 0.477450 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044209 -0.054324 -0.000075 0.000417 3 C 0.392462 0.395199 -0.016278 -0.009485 4 C -0.009487 -0.016285 0.395206 0.392462 5 C 0.000416 -0.000076 -0.054309 -0.044228 6 C 0.000120 0.000333 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468310 -0.023490 0.000226 -0.000081 14 H -0.023490 0.477455 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477396 -0.023478 16 H -0.000081 0.000226 -0.023478 0.468314 Mulliken atomic charges: 1 1 C -0.427189 2 C -0.219531 3 C -0.427179 4 C -0.427225 5 C -0.219489 6 C -0.427213 7 H 0.214941 8 H 0.208750 9 H 0.208784 10 H 0.217622 11 H 0.214946 12 H 0.217622 13 H 0.214953 14 H 0.217616 15 H 0.217639 16 H 0.214953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010780 3 C 0.005389 4 C 0.005367 5 C -0.010705 6 C 0.005354 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7151 ZZ= -36.1430 XY= 0.0002 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9291 YY= 3.1785 ZZ= 2.7506 XY= 0.0002 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= 0.0037 ZZZ= 1.4123 XYY= 0.0007 XXY= -0.0026 XXZ= -2.2482 XZZ= -0.0019 YZZ= -0.0003 YYZ= -1.4204 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1536 YYYY= -307.7550 ZZZZ= -89.1440 XXXY= 0.0014 XXXZ= 0.0003 YYYX= 0.0048 YYYZ= -0.0006 ZZZX= -0.0001 ZZZY= 0.0006 XXYY= -116.4631 XXZZ= -75.9951 YYZZ= -68.2330 XXYZ= 0.0004 YYXZ= 0.0004 ZZXY= -0.0024 N-N= 2.288349367025D+02 E-N=-9.960156361332D+02 KE= 2.312137252054D+02 1|1|UNPC-CHWS-LAP49|FTS|RHF|3-21G|C6H10|LA409|09-Feb-2012|0||# opt=(ca lcfc,qst2,noeigen) freq hf/3-21g geom=connectivity||Boat opt 1||0,1|C, -2.5738048902,-0.1538254927,-1.0440986724|C,-1.999834629,-0.5477371596 ,0.1491667608|C,-0.868978159,0.0687035369,0.6485769313|C,0.6326770716, -0.4008512275,-0.8020827452|C,-0.0497002257,-1.1573083195,-1.735061789 |C,-1.0722462499,-0.6227961194,-2.494782331|H,-3.4142689346,-0.6968806 776,-1.4340350069|H,-2.22120536,-1.5400703469,0.5025261903|H,-0.022489 3658,-2.2273590834,-1.6222793373|H,-1.0085085482,0.4052327957,-2.79993 21015|H,-1.6230997895,-1.2561942485,-3.1646400053|H,-2.5471008011,0.88 56478517,-1.3139251597|H,-0.4126920418,-0.3048573358,1.5461199169|H,-0 .7367385011,1.1218296635,0.4829175093|H,0.8017100899,0.6408568984,-1.0 027445085|H,1.3781320513,-0.8654238979,-0.1841849582||Version=IA32W-G0 9RevB.01|State=1-A|HF=-231.6028025|RMSD=7.209e-009|RMSF=2.012e-005|Dip ole=0.0058639,0.0604888,-0.0137816|Quadrupole=-0.9737855,1.7374451,-0. 7636596,1.0138125,3.2272789,-0.9385279|PG=C01 [X(C6H10)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 15:08:00 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ---------- Boat opt 1 ---------- Redundant internal coordinates taken from checkpoint file: D:\Module 3\Transition\Boat_TS_optfreq2_v2.chk Charge = 0 Multiplicity = 1 C,0,-2.5738048902,-0.1538254927,-1.0440986724 C,0,-1.999834629,-0.5477371596,0.1491667608 C,0,-0.868978159,0.0687035369,0.6485769313 C,0,0.6326770716,-0.4008512275,-0.8020827452 C,0,-0.0497002257,-1.1573083195,-1.735061789 C,0,-1.0722462499,-0.6227961194,-2.494782331 H,0,-3.4142689346,-0.6968806776,-1.4340350069 H,0,-2.22120536,-1.5400703469,0.5025261903 H,0,-0.0224893658,-2.2273590834,-1.6222793373 H,0,-1.0085085482,0.4052327957,-2.7999321015 H,0,-1.6230997895,-1.2561942485,-3.1646400053 H,0,-2.5471008011,0.8856478517,-1.3139251597 H,0,-0.4126920418,-0.3048573358,1.5461199169 H,0,-0.7367385011,1.1218296635,0.4829175093 H,0,0.8017100899,0.6408568984,-1.0027445085 H,0,1.3781320513,-0.8654238979,-0.1841849582 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6426 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8509 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.68 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4506 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4568 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3825 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6527 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8485 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0738 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.386 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6822 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3764 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3904 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0677 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8541 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6423 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.692 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6796 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4611 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4514 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8528 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6354 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6874 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3875 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0802 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3947 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3776 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.4025 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0803 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0189 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4103 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.438 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9533 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7653 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0269 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4091 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8421 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4196 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9835 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0147 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1442 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3546 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.4004 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4701 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0311 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1087 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0208 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.522 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7631 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.863 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4148 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9591 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.008 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3819 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4116 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.039 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9603 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.411 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7505 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8581 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0203 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1115 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3877 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3591 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5091 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0083 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1495 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0177 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4831 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.781 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8471 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573805 -0.153825 -1.044099 2 6 0 -1.999835 -0.547737 0.149167 3 6 0 -0.868978 0.068704 0.648577 4 6 0 0.632677 -0.400851 -0.802083 5 6 0 -0.049700 -1.157308 -1.735062 6 6 0 -1.072246 -0.622796 -2.494782 7 1 0 -3.414269 -0.696881 -1.434035 8 1 0 -2.221205 -1.540070 0.502526 9 1 0 -0.022489 -2.227359 -1.622279 10 1 0 -1.008509 0.405233 -2.799932 11 1 0 -1.623100 -1.256194 -3.164640 12 1 0 -2.547101 0.885648 -1.313925 13 1 0 -0.412692 -0.304857 1.546120 14 1 0 -0.736739 1.121830 0.482918 15 1 0 0.801710 0.640857 -1.002745 16 1 0 1.378132 -0.865424 -0.184185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381481 0.000000 3 C 2.412696 1.381393 0.000000 4 C 3.225077 2.802957 2.140062 0.000000 5 C 2.802769 2.779374 2.802865 1.381418 0.000000 6 C 2.139882 2.802949 3.224934 2.412728 1.381477 7 H 1.073936 2.128238 3.376669 4.106674 3.409242 8 H 2.106668 1.076380 2.106657 3.338333 3.141455 9 H 3.338120 3.141504 3.338448 2.106679 1.076322 10 H 2.417778 3.253930 3.467699 2.708258 2.120094 11 H 2.572111 3.409568 4.106663 3.376658 2.128158 12 H 1.074255 2.120078 2.708304 3.468148 3.253926 13 H 3.376752 2.128260 1.073931 2.572172 3.409485 14 H 2.708115 2.119966 1.074246 2.417660 3.253602 15 H 3.468044 3.253968 2.417731 1.074241 2.120044 16 H 4.106535 3.409209 2.572079 1.073931 2.128173 6 7 8 9 10 6 C 0.000000 7 H 2.572109 0.000000 8 H 3.338466 2.425827 0.000000 9 H 2.106626 3.725851 3.133930 0.000000 10 H 1.074254 2.977921 4.020083 3.047891 0.000000 11 H 1.073938 2.552668 3.726449 2.425694 1.808611 12 H 2.417648 1.808536 3.047919 4.019895 2.192323 13 H 4.106700 4.247878 2.426017 3.726530 4.443804 14 H 3.467417 3.761859 3.047907 4.019835 3.371123 15 H 2.708267 4.444101 4.019988 3.047916 2.561697 16 H 3.376697 4.955566 3.725849 2.425845 3.762015 11 12 13 14 15 11 H 0.000000 12 H 2.977652 0.000000 13 H 4.955945 3.762029 0.000000 14 H 4.443569 2.561608 1.808547 0.000000 15 H 3.761954 3.372134 2.977559 2.192111 0.000000 16 H 4.247730 4.444099 2.552497 2.977731 1.808641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070001 -1.206328 0.178222 2 6 0 1.389745 0.000150 -0.413947 3 6 0 1.069926 1.206368 0.178506 4 6 0 -1.070136 1.206333 0.178234 5 6 0 -1.389628 -0.000099 -0.414016 6 6 0 -1.069881 -1.206394 0.178514 7 1 0 1.276351 -2.123793 -0.340447 8 1 0 1.567011 0.000240 -1.475629 9 1 0 -1.566918 -0.000321 -1.475636 10 1 0 -1.096026 -1.280750 1.249873 11 1 0 -1.276317 -2.123949 -0.339965 12 1 0 1.096297 -1.281013 1.249555 13 1 0 1.276250 2.124085 -0.339716 14 1 0 1.095772 1.280595 1.249873 15 1 0 -1.096338 1.280947 1.249560 16 1 0 -1.276247 2.123781 -0.340549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350360 3.7588974 2.3803250 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8349367025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\Module 3\Transition\Boat_TS_optfreq2_v2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802462 A.U. after 1 cycles Convg = 0.2398D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.97D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.05D-12 3.11D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.57D-14 4.09D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52288 -0.50443 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31348 -0.29213 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43027 0.48106 0.53553 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84104 0.87175 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00489 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08307 1.09473 1.12984 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25784 1.31744 1.32587 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37361 1.40834 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46679 1.47397 1.61231 1.78598 Alpha virt. eigenvalues -- 1.84859 1.86659 1.97390 2.11076 2.63468 Alpha virt. eigenvalues -- 2.69584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342122 0.439180 -0.105829 -0.020008 -0.033012 0.081259 2 C 0.439180 5.282034 0.439306 -0.032995 -0.086075 -0.033004 3 C -0.105829 0.439306 5.342128 0.081055 -0.032996 -0.020006 4 C -0.020008 -0.032995 0.081055 5.342165 0.439294 -0.105819 5 C -0.033012 -0.086075 -0.032996 0.439294 5.282047 0.439155 6 C 0.081259 -0.033004 -0.020006 -0.105819 0.439155 5.342138 7 H 0.392458 -0.044219 0.003247 0.000120 0.000417 -0.009493 8 H -0.043464 0.407751 -0.043460 0.000473 -0.000293 0.000475 9 H 0.000474 -0.000293 0.000474 -0.043447 0.407760 -0.043463 10 H -0.016286 -0.000074 0.000333 0.000911 -0.054304 0.395192 11 H -0.009495 0.000417 0.000120 0.003247 -0.044232 0.392459 12 H 0.395184 -0.054305 0.000908 0.000332 -0.000075 -0.016288 13 H 0.003246 -0.044209 0.392462 -0.009487 0.000416 0.000120 14 H 0.000908 -0.054324 0.395199 -0.016285 -0.000076 0.000333 15 H 0.000332 -0.000075 -0.016278 0.395206 -0.054309 0.000908 16 H 0.000120 0.000417 -0.009485 0.392462 -0.044228 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043464 0.000474 -0.016286 -0.009495 0.395184 2 C -0.044219 0.407751 -0.000293 -0.000074 0.000417 -0.054305 3 C 0.003247 -0.043460 0.000474 0.000333 0.000120 0.000908 4 C 0.000120 0.000473 -0.043447 0.000911 0.003247 0.000332 5 C 0.000417 -0.000293 0.407760 -0.054304 -0.044232 -0.000075 6 C -0.009493 0.000475 -0.043463 0.395192 0.392459 -0.016288 7 H 0.468342 -0.002369 -0.000007 0.000227 -0.000081 -0.023491 8 H -0.002369 0.469742 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469685 0.002373 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477427 -0.023481 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023481 0.468342 0.000226 12 H -0.023491 0.002374 -0.000006 -0.001575 0.000226 0.477450 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044209 -0.054324 -0.000075 0.000417 3 C 0.392462 0.395199 -0.016278 -0.009485 4 C -0.009487 -0.016285 0.395206 0.392462 5 C 0.000416 -0.000076 -0.054309 -0.044228 6 C 0.000120 0.000333 0.000908 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468310 -0.023490 0.000226 -0.000081 14 H -0.023490 0.477455 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477396 -0.023478 16 H -0.000081 0.000226 -0.023478 0.468314 Mulliken atomic charges: 1 1 C -0.427189 2 C -0.219531 3 C -0.427179 4 C -0.427225 5 C -0.219489 6 C -0.427213 7 H 0.214941 8 H 0.208750 9 H 0.208784 10 H 0.217622 11 H 0.214946 12 H 0.217622 13 H 0.214953 14 H 0.217616 15 H 0.217639 16 H 0.214953 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010780 3 C 0.005389 4 C 0.005367 5 C -0.010705 6 C 0.005354 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064430 2 C -0.168949 3 C 0.064419 4 C 0.064243 5 C -0.168871 6 C 0.064428 7 H 0.004899 8 H 0.022898 9 H 0.022919 10 H 0.003668 11 H 0.004911 12 H 0.003658 13 H 0.004966 14 H 0.003680 15 H 0.003725 16 H 0.004975 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072987 2 C -0.146051 3 C 0.073065 4 C 0.072943 5 C -0.145953 6 C 0.073008 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7151 ZZ= -36.1430 XY= 0.0002 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9291 YY= 3.1785 ZZ= 2.7506 XY= 0.0002 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= 0.0037 ZZZ= 1.4123 XYY= 0.0007 XXY= -0.0026 XXZ= -2.2482 XZZ= -0.0019 YZZ= -0.0003 YYZ= -1.4204 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1536 YYYY= -307.7550 ZZZZ= -89.1440 XXXY= 0.0014 XXXZ= 0.0003 YYYX= 0.0048 YYYZ= -0.0006 ZZZX= -0.0001 ZZZY= 0.0006 XXYY= -116.4631 XXZZ= -75.9951 YYZZ= -68.2330 XXYZ= 0.0004 YYXZ= 0.0004 ZZXY= -0.0024 N-N= 2.288349367025D+02 E-N=-9.960156360259D+02 KE= 2.312137251669D+02 Exact polarizability: 63.744 -0.001 74.237 -0.001 0.003 50.334 Approx polarizability: 59.552 -0.001 74.158 -0.002 0.005 47.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0293 -3.0720 -2.0910 -0.0010 -0.0008 0.0004 Low frequencies --- 1.6510 155.3035 382.0459 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0293 155.3035 382.0459 Red. masses -- 8.4544 2.2250 5.3912 Frc consts -- 3.5150 0.0316 0.4636 IR Inten -- 1.6177 0.0000 0.0609 Raman Activ -- 27.0224 0.1941 42.1046 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2199 441.8393 459.2782 Red. masses -- 4.5463 2.1409 2.1537 Frc consts -- 0.4184 0.2462 0.2677 IR Inten -- 0.0000 12.1908 0.0068 Raman Activ -- 21.0828 18.1947 1.7922 Depolar (P) -- 0.7500 0.7500 0.1172 Depolar (U) -- 0.8571 0.8571 0.2099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.04 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.11 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.15 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.48 0.00 0.17 10 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.19 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.13 12 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 -0.18 -0.22 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.15 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.22 -0.06 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.19 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.13 7 8 9 A A A Frequencies -- 459.8340 494.2483 858.4807 Red. masses -- 1.7182 1.8141 1.4370 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.7861 0.0413 0.1265 Raman Activ -- 0.6333 8.1959 5.1405 Depolar (P) -- 0.7475 0.1990 0.7302 Depolar (U) -- 0.8555 0.3319 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.03 -0.05 0.09 0.02 0.00 0.03 0.01 2 6 0.03 0.00 -0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 5 6 0.02 0.00 0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 0.03 0.01 7 1 0.03 -0.04 0.27 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.14 0.00 -0.09 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 0.12 0.00 0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.08 -0.37 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 -0.09 0.36 0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 0.03 0.04 0.27 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 -0.08 0.37 -0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4619 872.0497 886.0538 Red. masses -- 1.2601 1.4578 1.0882 Frc consts -- 0.5561 0.6532 0.5034 IR Inten -- 15.9431 71.8411 7.3673 Raman Activ -- 1.1387 6.2416 0.6220 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.19 -0.18 -0.02 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2417 1085.2307 1105.8167 Red. masses -- 1.2295 1.0423 1.8276 Frc consts -- 0.6975 0.7232 1.3167 IR Inten -- 0.0000 0.0000 2.6500 Raman Activ -- 0.7808 3.8316 7.1329 Depolar (P) -- 0.7500 0.7500 0.0480 Depolar (U) -- 0.8571 0.8571 0.0916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2833 1131.1390 1160.6930 Red. masses -- 1.0766 1.9128 1.2597 Frc consts -- 0.7947 1.4420 0.9999 IR Inten -- 0.2042 26.4921 0.1546 Raman Activ -- 0.0001 0.1140 19.3186 Depolar (P) -- 0.6630 0.7500 0.3198 Depolar (U) -- 0.7973 0.8571 0.4846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.35 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.12 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.35 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5372 1188.2278 1198.1673 Red. masses -- 1.2212 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.4657 0.0000 0.0002 Raman Activ -- 2.9790 5.4174 6.9367 Depolar (P) -- 0.7498 0.1499 0.7500 Depolar (U) -- 0.8570 0.2608 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.06 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4992 1396.5095 1403.1447 Red. masses -- 1.2706 1.4486 2.0930 Frc consts -- 1.1115 1.6646 2.4279 IR Inten -- 20.3690 3.5358 2.1055 Raman Activ -- 3.2427 7.0444 2.6122 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6948 1423.5391 1582.9800 Red. masses -- 1.8759 1.3468 1.3354 Frc consts -- 2.2214 1.6080 1.9715 IR Inten -- 0.1061 0.0000 10.4194 Raman Activ -- 9.9402 8.8655 0.0175 Depolar (P) -- 0.0500 0.7500 0.7496 Depolar (U) -- 0.0952 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.03 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7466 1671.4612 1687.0879 Red. masses -- 1.1984 1.2691 1.4915 Frc consts -- 1.8069 2.0889 2.5012 IR Inten -- 0.0000 0.5767 0.4515 Raman Activ -- 9.3427 3.5420 22.8320 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.03 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.01 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.06 0.01 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.06 0.01 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.01 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.01 0.09 -0.03 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.11 0.34 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.01 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.11 -0.41 -0.07 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.11 0.34 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.11 -0.40 -0.07 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.04 -0.18 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.08 -0.25 0.04 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.08 -0.25 0.04 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.04 -0.18 31 32 33 A A A Frequencies -- 1687.1837 1747.5716 3302.1291 Red. masses -- 1.2506 2.8545 1.0705 Frc consts -- 2.0974 5.1363 6.8773 IR Inten -- 8.0801 0.0000 0.3308 Raman Activ -- 11.1268 22.2363 20.5069 Depolar (P) -- 0.7500 0.7500 0.7490 Depolar (U) -- 0.8571 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 0.02 0.12 -0.03 0.00 0.02 -0.01 2 6 0.02 -0.02 -0.02 0.00 -0.22 0.00 0.01 0.00 -0.05 3 6 0.00 0.07 0.04 -0.02 0.12 0.03 0.00 -0.02 0.00 4 6 0.00 0.07 0.04 -0.02 -0.12 -0.03 0.00 0.02 0.01 5 6 -0.02 -0.02 -0.02 0.00 0.22 0.00 0.01 0.00 0.04 6 6 0.01 -0.04 0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 7 1 0.02 0.14 -0.27 0.01 0.00 0.20 0.05 -0.23 -0.14 8 1 0.00 0.05 -0.03 0.00 0.38 0.00 -0.10 0.00 0.55 9 1 0.00 0.05 -0.03 0.00 -0.38 0.00 -0.09 0.00 -0.50 10 1 0.05 0.25 0.05 0.01 0.30 0.07 0.00 0.01 -0.20 11 1 -0.02 0.14 -0.27 0.01 0.00 -0.20 0.05 0.22 0.13 12 1 -0.05 0.25 0.05 0.01 -0.30 -0.08 0.00 -0.01 0.21 13 1 0.00 -0.17 -0.38 -0.01 0.00 -0.20 0.05 0.22 -0.13 14 1 -0.08 -0.38 0.07 -0.02 -0.30 0.08 0.00 0.01 0.18 15 1 0.08 -0.38 0.07 -0.01 0.30 -0.08 0.00 -0.01 -0.18 16 1 0.00 -0.17 -0.38 -0.01 0.00 0.20 0.04 -0.21 0.12 34 35 36 A A A Frequencies -- 3302.8363 3307.4824 3309.0427 Red. masses -- 1.0590 1.0813 1.0760 Frc consts -- 6.8063 6.9691 6.9420 IR Inten -- 0.0029 27.4356 31.1536 Raman Activ -- 26.9589 76.3139 3.2437 Depolar (P) -- 0.7500 0.7045 0.7451 Depolar (U) -- 0.8571 0.8266 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.06 -0.01 0.00 0.03 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.01 0.00 -0.02 -0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 7 1 -0.05 0.25 0.15 0.03 -0.13 -0.07 0.04 -0.18 -0.11 8 1 0.00 0.00 0.02 -0.11 0.00 0.66 0.06 0.00 -0.35 9 1 0.00 0.00 -0.02 0.11 0.00 0.61 0.08 0.00 0.48 10 1 0.00 -0.02 0.39 0.00 -0.01 0.11 0.00 0.02 -0.33 11 1 -0.05 -0.25 -0.15 -0.04 -0.18 -0.10 0.03 0.14 0.09 12 1 0.00 0.02 -0.39 0.00 0.00 0.02 0.00 -0.02 0.35 13 1 0.06 0.27 -0.16 0.03 0.12 -0.07 0.04 0.18 -0.11 14 1 0.00 0.02 0.40 0.00 0.00 0.02 0.00 0.02 0.36 15 1 0.00 -0.02 -0.40 0.00 0.01 0.11 0.00 -0.02 -0.34 16 1 0.05 -0.27 0.16 -0.04 0.18 -0.10 0.03 -0.15 0.09 37 38 39 A A A Frequencies -- 3317.4725 3324.6315 3379.7668 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8455 6.9325 7.5044 IR Inten -- 30.9157 1.0763 0.0002 Raman Activ -- 0.2825 362.1980 23.5342 Depolar (P) -- 0.6988 0.0787 0.7500 Depolar (U) -- 0.8227 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.23 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 -0.03 0.31 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 0.03 -0.31 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 14 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.33 -0.19 40 41 42 A A A Frequencies -- 3383.8786 3396.8031 3403.6376 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6028 IR Inten -- 1.5863 12.5688 40.1166 Raman Activ -- 36.0817 92.0209 97.7911 Depolar (P) -- 0.7500 0.7500 0.6029 Depolar (U) -- 0.8571 0.8571 0.7523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.32 -0.18 -0.07 0.32 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.32 0.18 0.07 0.32 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.95521 480.12516 758.19109 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18040 0.11424 Rotational constants (GHZ): 4.53504 3.75890 2.38033 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.7 (Joules/Mol) 95.30276 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.45 549.68 568.63 635.71 660.80 (Kelvin) 661.60 711.11 1235.16 1245.21 1254.68 1274.83 1411.79 1561.40 1591.02 1610.40 1627.45 1669.98 1672.63 1709.59 1723.89 1753.15 2009.26 2018.81 2039.74 2048.15 2277.55 2301.68 2404.86 2427.34 2427.48 2514.36 4751.02 4752.04 4758.72 4760.97 4773.10 4783.40 4862.72 4868.64 4887.24 4897.07 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257328D-56 -56.589513 -130.302170 Total V=0 0.185273D+14 13.267812 30.550265 Vib (Bot) 0.646189D-69 -69.189641 -159.315035 Vib (Bot) 1 0.130360D+01 0.115144 0.265129 Vib (Bot) 2 0.472578D+00 -0.325526 -0.749552 Vib (Bot) 3 0.452552D+00 -0.344331 -0.792852 Vib (Bot) 4 0.390680D+00 -0.408179 -0.939866 Vib (Bot) 5 0.370559D+00 -0.431143 -0.992743 Vib (Bot) 6 0.369941D+00 -0.431868 -0.994412 Vib (Bot) 7 0.334225D+00 -0.475961 -1.095940 Vib (V=0) 0.465248D+01 0.667684 1.537400 Vib (V=0) 1 0.189620D+01 0.277884 0.639851 Vib (V=0) 2 0.118799D+01 0.074813 0.172263 Vib (V=0) 3 0.117439D+01 0.069813 0.160750 Vib (V=0) 4 0.113453D+01 0.054817 0.126220 Vib (V=0) 5 0.112235D+01 0.050127 0.115421 Vib (V=0) 6 0.112198D+01 0.049984 0.115093 Vib (V=0) 7 0.110142D+01 0.041953 0.096601 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136248D+06 5.134330 11.822232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011869 0.000006966 -0.000035346 2 6 -0.000020923 -0.000000772 0.000016625 3 6 -0.000019834 0.000028424 0.000023565 4 6 -0.000005284 -0.000044811 -0.000016387 5 6 0.000051294 0.000070186 -0.000043966 6 6 -0.000024897 -0.000015100 0.000026669 7 1 0.000004536 -0.000009833 0.000004731 8 1 0.000004492 0.000009407 0.000003243 9 1 0.000000152 -0.000028083 0.000018197 10 1 0.000002878 -0.000006450 -0.000002620 11 1 -0.000009520 0.000005447 0.000004081 12 1 0.000000722 -0.000001526 0.000005390 13 1 -0.000003906 -0.000019989 -0.000006127 14 1 -0.000001089 0.000003701 0.000003933 15 1 0.000003632 -0.000000143 0.000002720 16 1 0.000005880 0.000002578 -0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070186 RMS 0.000020122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042700 RMS 0.000008693 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07536 Eigenvalues --- 0.08521 0.08741 0.10155 0.13075 0.13196 Eigenvalues --- 0.14245 0.16302 0.22104 0.38563 0.38616 Eigenvalues --- 0.38968 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48021 Eigenvalues --- 0.48503 0.57779 Eigenvectors required to have negative eigenvalues: R16 R6 R1 R12 R9 1 0.55529 -0.55513 -0.15001 -0.15001 0.14995 R4 D4 D23 D28 D10 1 0.14994 0.11747 -0.11743 -0.11740 0.11739 Angle between quadratic step and forces= 69.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024014 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 0.00001 0.00000 -0.00007 -0.00007 2.61055 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61045 0.00000 0.00000 0.00010 0.00010 2.61055 R5 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R6 4.04413 0.00004 0.00000 -0.00015 -0.00015 4.04398 R7 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.61050 -0.00002 0.00000 0.00005 0.00005 2.61055 R10 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R11 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61061 0.00000 0.00000 -0.00006 -0.00006 2.61055 R13 2.03395 0.00003 0.00000 0.00009 0.00009 2.03404 R14 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04379 -0.00001 0.00000 0.00019 0.00019 4.04398 A1 2.08816 -0.00001 0.00000 -0.00006 -0.00006 2.08810 A2 2.07434 0.00000 0.00000 0.00005 0.00005 2.07439 A3 2.00154 0.00001 0.00000 0.00011 0.00011 2.00165 A4 2.12369 0.00001 0.00000 0.00010 0.00010 2.12379 A5 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A6 2.05001 -0.00001 0.00000 -0.00011 -0.00011 2.04989 A7 1.80436 0.00000 0.00000 0.00005 0.00005 1.80442 A8 2.08833 -0.00001 0.00000 -0.00023 -0.00023 2.08810 A9 2.07430 0.00000 0.00000 0.00009 0.00009 2.07439 A10 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A11 1.59499 0.00000 0.00000 0.00014 0.00014 1.59512 A12 2.00158 0.00001 0.00000 0.00007 0.00007 2.00165 A13 1.80426 0.00000 0.00000 0.00016 0.00016 1.80442 A14 1.59506 -0.00001 0.00000 0.00006 0.00006 1.59512 A15 1.76396 0.00001 0.00000 0.00010 0.00010 1.76406 A16 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A17 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A18 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A19 2.12371 0.00001 0.00000 0.00008 0.00008 2.12379 A20 2.05008 -0.00002 0.00000 -0.00019 -0.00019 2.04989 A21 2.04991 0.00000 0.00000 -0.00002 -0.00002 2.04989 A22 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A23 2.08803 0.00001 0.00000 0.00007 0.00007 2.08810 A24 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A25 1.80445 0.00000 0.00000 -0.00004 -0.00004 1.80442 A26 1.76418 0.00000 0.00000 -0.00012 -0.00012 1.76406 A27 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59512 A28 1.80428 0.00001 0.00000 0.00014 0.00014 1.80442 A29 1.59528 0.00000 0.00000 -0.00015 -0.00015 1.59512 A30 1.76418 -0.00001 0.00000 -0.00012 -0.00012 1.76406 D1 3.07211 -0.00001 0.00000 -0.00017 -0.00017 3.07194 D2 0.30387 0.00000 0.00000 -0.00008 -0.00008 0.30379 D3 -0.60106 -0.00001 0.00000 0.00006 0.00006 -0.60100 D4 2.91389 0.00000 0.00000 0.00015 0.00015 2.91403 D5 -1.13037 0.00001 0.00000 0.00022 0.00022 -1.13015 D6 -3.07225 0.00001 0.00000 0.00031 0.00031 -3.07194 D7 0.60055 0.00001 0.00000 0.00044 0.00044 0.60100 D8 1.63785 0.00000 0.00000 0.00015 0.00015 1.63801 D9 -0.30403 0.00001 0.00000 0.00024 0.00024 -0.30379 D10 -2.91441 0.00000 0.00000 0.00038 0.00038 -2.91404 D11 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D12 2.09691 0.00001 0.00000 -0.00022 -0.00022 2.09669 D13 -2.17040 0.00000 0.00000 -0.00030 -0.00030 -2.17070 D14 2.17120 -0.00001 0.00000 -0.00050 -0.00050 2.17070 D15 -2.01533 -0.00001 0.00000 -0.00046 -0.00046 -2.01580 D16 0.00054 -0.00001 0.00000 -0.00054 -0.00054 0.00000 D17 -2.09629 0.00000 0.00000 -0.00040 -0.00040 -2.09669 D18 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D19 2.01624 0.00000 0.00000 -0.00044 -0.00044 2.01580 D20 1.13033 -0.00002 0.00000 -0.00018 -0.00018 1.13015 D21 -1.63822 0.00000 0.00000 0.00021 0.00021 -1.63801 D22 -0.60065 -0.00001 0.00000 -0.00035 -0.00035 -0.60100 D23 2.91399 0.00000 0.00000 0.00005 0.00005 2.91404 D24 3.07192 -0.00001 0.00000 0.00002 0.00002 3.07194 D25 0.30337 0.00001 0.00000 0.00042 0.00042 0.30379 D26 0.60060 0.00001 0.00000 0.00040 0.00040 0.60100 D27 -3.07246 0.00001 0.00000 0.00052 0.00052 -3.07194 D28 -2.91401 0.00000 0.00000 -0.00003 -0.00003 -2.91403 D29 -0.30388 0.00000 0.00000 0.00009 0.00009 -0.30379 D30 1.13011 0.00000 0.00000 0.00004 0.00004 1.13015 D31 -1.63813 0.00000 0.00000 0.00013 0.00013 -1.63801 D32 0.00035 -0.00001 0.00000 -0.00035 -0.00035 0.00000 D33 -2.09634 0.00000 0.00000 -0.00035 -0.00035 -2.09669 D34 2.17098 0.00000 0.00000 -0.00028 -0.00028 2.17070 D35 -2.17048 0.00000 0.00000 -0.00022 -0.00022 -2.17070 D36 2.01601 0.00000 0.00000 -0.00022 -0.00022 2.01580 D37 0.00015 0.00001 0.00000 -0.00015 -0.00015 0.00000 D38 2.09700 -0.00001 0.00000 -0.00031 -0.00031 2.09669 D39 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D40 -2.01556 0.00000 0.00000 -0.00024 -0.00024 -2.01580 D41 -1.13064 0.00001 0.00000 0.00049 0.00049 -1.13015 D42 1.63794 -0.00001 0.00000 0.00006 0.00006 1.63801 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.888014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0763 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6426 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8509 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.68 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4506 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4568 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3825 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6527 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8485 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0738 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.386 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6822 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3764 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3904 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0677 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8541 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6423 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.692 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6796 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4611 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4514 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8528 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6354 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6874 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3875 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0802 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3947 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3776 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4025 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0803 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0189 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4103 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.438 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9533 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7653 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0269 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4091 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8421 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4196 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9835 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0147 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1442 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3546 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.4004 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4701 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0311 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1087 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0208 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.522 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7631 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.863 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4148 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9591 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.008 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3819 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4116 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.039 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9603 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.411 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7505 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8581 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0203 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1115 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3877 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3591 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5091 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0083 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1495 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0177 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4831 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.781 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP49|Freq|RHF|3-21G|C6H10|LA409|09-Feb-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Boat opt 1||0, 1|C,-2.5738048902,-0.1538254927,-1.0440986724|C,-1.999834629,-0.547737 1596,0.1491667608|C,-0.868978159,0.0687035369,0.6485769313|C,0.6326770 716,-0.4008512275,-0.8020827452|C,-0.0497002257,-1.1573083195,-1.73506 1789|C,-1.0722462499,-0.6227961194,-2.494782331|H,-3.4142689346,-0.696 8806776,-1.4340350069|H,-2.22120536,-1.5400703469,0.5025261903|H,-0.02 24893658,-2.2273590834,-1.6222793373|H,-1.0085085482,0.4052327957,-2.7 999321015|H,-1.6230997895,-1.2561942485,-3.1646400053|H,-2.5471008011, 0.8856478517,-1.3139251597|H,-0.4126920418,-0.3048573358,1.5461199169| H,-0.7367385011,1.1218296635,0.4829175093|H,0.8017100899,0.6408568984, 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-0.00005129,-0.00007019,0.00004397,0.00002490,0.00001510,-0.00002667,- 0.00000454,0.00000983,-0.00000473,-0.00000449,-0.00000941,-0.00000324, -0.00000015,0.00002808,-0.00001820,-0.00000288,0.00000645,0.00000262,0 .00000952,-0.00000545,-0.00000408,-0.00000072,0.00000153,-0.00000539,0 .00000391,0.00001999,0.00000613,0.00000109,-0.00000370,-0.00000393,-0. 00000363,0.00000014,-0.00000272,-0.00000588,-0.00000258,0.00000471|||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 15:08:20 2012.