Entering Link 1 = C:\G09W\l1.exe PID= 4820. 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 11-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\jwp108\YR 3 Module 3\1 Cope\3\r_p_QST2_2daboat1.chk %mem=6MW %nprocshared=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.82698 1.5273 2.9669 C 0.37303 1.00849 3.2297 C 1.14055 0.08926 2.31946 C 1.23354 -1.1658 3.22108 C 0.49741 -0.67008 4.43555 C -0.62503 -1.19825 4.92488 H -1.3356 2.18188 3.6698 H 0.85437 1.2439 4.18105 H 0.93163 0.2011 4.93018 H -1.096 -2.06532 4.4653 H -1.11541 -0.78989 5.80466 H -1.34684 1.32011 2.03327 H 2.13822 0.47485 2.06382 H 0.62487 -0.10398 1.36958 H 0.76922 -2.0522 2.76915 H 2.27946 -1.43127 3.43314 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49226 -1.0928 3.37324 C -0.45725 -0.29386 4.68932 C -1.48222 -0.39393 5.57022 C -1.38736 2.19233 3.29788 C -0.4001 1.26422 3.32035 C -0.44985 0.06365 2.35715 H 0.35655 -1.73714 3.27716 H 0.37634 0.34026 4.90822 H 0.41395 1.3656 4.00733 H -1.32511 0.08407 1.74202 H 0.42084 0.01569 1.73708 H -1.3894 -1.66876 3.2821 H -1.45789 0.16118 6.48464 H -2.31581 -1.02804 5.35132 H -2.20141 2.09096 2.6109 H -1.3528 3.0265 3.96711 Iteration 1 RMS(Cart)= 0.09176750 RMS(Int)= 0.24871785 Iteration 2 RMS(Cart)= 0.05379811 RMS(Int)= 0.18526449 Iteration 3 RMS(Cart)= 0.05636487 RMS(Int)= 0.13133952 Iteration 4 RMS(Cart)= 0.06247298 RMS(Int)= 0.08583982 Iteration 5 RMS(Cart)= 0.05408478 RMS(Int)= 0.04766108 Iteration 6 RMS(Cart)= 0.04646652 RMS(Int)= 0.02101490 Iteration 7 RMS(Cart)= 0.01467990 RMS(Int)= 0.01804422 Iteration 8 RMS(Cart)= 0.00020607 RMS(Int)= 0.01804395 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.01804395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4369 1.3335 1.54 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0784 1.0868 1.07 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0793 1.0885 1.07 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4295 1.5042 1.3552 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0809 1.0919 1.07 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.4971 1.5481 3.444 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0849 1.0997 1.07 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.084 1.098 1.07 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4295 1.5042 1.3552 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.084 1.098 1.07 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0849 1.0997 1.07 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4369 1.3335 1.54 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0809 1.0919 1.07 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0793 1.0885 1.07 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0784 1.0868 1.07 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.4499 3.362 1.54 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 120.2825 121.8701 111.7843 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 118.521 121.6515 111.7843 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 114.6031 116.4778 109.4712 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 122.6038 125.2867 120.0 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 119.5143 118.9815 120.0 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.8808 115.7271 120.0 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 79.8882 100.0 59.6581 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 119.7621 112.9112 120.0 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 118.8744 113.0432 120.0 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 104.817 111.4155 100.0001 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 111.2986 112.9151 109.3606 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 114.6548 106.66 120.0 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 79.8881 100.0 59.6581 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 111.2986 112.9151 109.3606 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 104.817 111.4155 99.9999 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 118.8744 113.0432 120.0 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 119.7622 112.9112 120.0 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 114.6548 106.66 120.0 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 122.6038 125.2867 120.0 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.8808 115.7271 120.0 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 119.5143 118.9815 120.0 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 118.521 121.6515 111.7843 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 120.2825 121.8701 111.7843 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 114.6031 116.4778 109.4712 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 80.8953 61.0379 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 104.099 98.0317 111.7843 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 110.9101 111.956 111.7843 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 80.8954 61.0379 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 110.9101 111.956 111.7843 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 104.099 98.0318 111.7843 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -150.6493 179.564 -122.183 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 29.7451 0.3843 57.817 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -0.6479 -0.714 0.9304 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 179.7465 -179.8938 -179.0696 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -107.7505 -118.5281 -96.0622 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 150.8727 122.9796 179.9999 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 1.0937 1.7806 0.0 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 71.8613 60.6754 83.9378 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -29.5155 -57.8168 -0.0001 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -179.2946 -179.0159 -180.0 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 117.1899 120.4014 114.1048 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -118.3203 -119.5896 -119.018 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 118.3203 119.5896 119.0179 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -124.4898 -120.009 -126.8773 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) 0.0 0.0 -0.0001 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -117.1899 -120.4014 -114.1048 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 124.4898 120.009 126.8772 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 107.7505 118.5281 96.0622 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -71.8613 -60.6754 -83.9378 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -1.0937 -1.7806 -0.0001 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 179.2946 179.0159 179.9999 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -150.8728 -122.9796 179.9999 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 29.5154 57.8168 -0.0001 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 0.6479 0.714 -0.9304 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 150.6493 -179.564 122.183 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -179.7465 179.8938 179.0696 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -29.7451 -0.3843 -57.817 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 108.2749 98.5416 119.3737 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -71.3308 -80.6382 -60.6263 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -117.1574 -115.0587 -118.4433 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 119.0983 122.0966 118.4433 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -119.0983 -122.0966 -118.4433 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 123.7442 122.8447 123.1134 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 117.1574 115.0587 118.4433 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) 0.0 0.0 0.0 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -123.7442 -122.8447 -123.1134 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -108.2749 -98.5416 -119.3737 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 71.3308 80.6382 60.6263 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 -0.954206 1.148761 3.236132 2 6 0 0.470008 0.959141 3.215706 3 6 0 1.168111 0.490074 2.059799 4 6 0 1.318109 -1.534340 3.514097 5 6 0 0.589855 -0.658339 4.377671 6 6 0 -0.807043 -0.837384 4.662938 7 1 0 -1.393871 1.898695 3.874324 8 1 0 1.048061 1.169761 4.104476 9 1 0 1.122066 0.170968 4.821988 10 1 0 -1.321681 -1.673116 4.214063 11 1 0 -1.215149 -0.513391 5.607118 12 1 0 -1.515119 0.937569 2.338601 13 1 0 2.197574 0.789493 1.894039 14 1 0 0.605763 0.284881 1.156095 15 1 0 0.803062 -2.377927 3.069002 16 1 0 2.380902 -1.684749 3.671483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436927 0.000000 3 C 2.514330 1.429508 0.000000 4 C 3.526997 2.650615 2.497145 0.000000 5 C 2.636825 1.995186 2.650615 1.429508 0.000000 6 C 2.449940 2.636825 3.526997 2.514330 1.436927 7 H 1.078423 2.188740 3.440998 4.389799 3.275203 8 H 2.182552 1.080933 2.158029 2.780941 1.904347 9 H 2.789610 1.904347 2.780941 2.158029 1.080933 10 H 3.009049 3.337011 3.939455 2.734539 2.170371 11 H 2.907303 3.275202 4.389799 3.440998 2.188740 12 H 1.079254 2.170371 2.734539 3.939455 3.337011 13 H 3.444416 2.181758 1.084861 2.966184 3.293844 14 H 2.739771 2.171417 1.083984 3.062217 3.356854 15 H 3.943786 3.356854 3.062217 1.083984 2.171417 16 H 4.397869 3.293843 2.966183 1.084861 2.181758 6 7 8 9 10 6 C 0.000000 7 H 2.907303 0.000000 8 H 2.789610 2.558778 0.000000 9 H 2.182552 3.195786 1.232026 0.000000 10 H 1.079254 3.588658 3.702652 3.121237 0.000000 11 H 1.078423 2.975345 3.195786 2.558778 1.815740 12 H 3.009049 1.815740 3.121237 3.702652 3.220318 13 H 4.397869 4.248568 2.520320 3.179964 4.881814 14 H 3.943786 3.740548 3.109917 3.703824 4.110956 15 H 2.739771 4.874890 3.703824 3.109918 2.514450 16 H 3.444417 5.208755 3.179964 2.520320 3.742146 11 12 13 14 15 11 H 0.000000 12 H 3.588658 0.000000 13 H 5.208755 3.742145 0.000000 14 H 4.874890 2.514450 1.825666 0.000000 15 H 3.740548 4.110956 3.654825 3.284613 0.000000 16 H 4.248569 4.881814 3.052014 3.654824 1.825666 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 1.224970 1.260329 -0.199622 2 6 0 0.997593 -0.005336 0.441589 3 6 0 1.248572 -1.253878 -0.207754 4 6 0 -1.248572 -1.253878 -0.207754 5 6 0 -0.997593 -0.005336 0.441589 6 6 0 -1.224970 1.260328 -0.199622 7 1 0 1.487672 2.127102 0.385772 8 1 0 0.616013 -0.029128 1.452651 9 1 0 -0.616013 -0.029128 1.452651 10 1 0 -1.610159 1.265427 -1.207785 11 1 0 -1.487672 2.127102 0.385772 12 1 0 1.610159 1.265427 -1.207785 13 1 0 1.526008 -2.121292 0.381776 14 1 0 1.642306 -1.248798 -1.217688 15 1 0 -1.642307 -1.248798 -1.217688 16 1 0 -1.526006 -2.121292 0.381776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2877657 3.7341247 2.3149261 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 226.0121573160 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 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.414098313 A.U. after 13 cycles Convg = 0.7266D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 9.20D-02 1.66D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.16D-03 2.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.34D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.35D-07 9.24D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.50D-09 6.40D-06. 11 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.71D-12 4.24D-07. Inverted reduced A of dimension 235 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18146 -11.18040 -11.17744 -11.17660 -11.17199 Alpha occ. eigenvalues -- -11.17118 -1.10419 -1.01280 -0.91996 -0.87746 Alpha occ. eigenvalues -- -0.82971 -0.71324 -0.66334 -0.61145 -0.59889 Alpha occ. eigenvalues -- -0.56548 -0.54692 -0.53474 -0.50972 -0.48307 Alpha occ. eigenvalues -- -0.45279 -0.25931 -0.25031 Alpha virt. eigenvalues -- 0.09336 0.10734 0.24206 0.29221 0.30509 Alpha virt. eigenvalues -- 0.32026 0.34713 0.34748 0.36271 0.36339 Alpha virt. eigenvalues -- 0.36549 0.39736 0.48592 0.49866 0.53181 Alpha virt. eigenvalues -- 0.57524 0.61050 0.82827 0.86914 0.95742 Alpha virt. eigenvalues -- 0.97190 0.97666 1.01664 1.03228 1.03322 Alpha virt. eigenvalues -- 1.04717 1.04894 1.10504 1.14254 1.21217 Alpha virt. eigenvalues -- 1.24513 1.24624 1.24961 1.30589 1.31942 Alpha virt. eigenvalues -- 1.36023 1.36148 1.36178 1.36965 1.37276 Alpha virt. eigenvalues -- 1.44443 1.46019 1.60335 1.61491 1.75825 Alpha virt. eigenvalues -- 1.76081 1.77036 2.04890 2.10135 2.32120 Alpha virt. eigenvalues -- 2.95487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.261691 0.453659 -0.075712 -0.003767 -0.055191 0.047945 2 C 0.453659 5.845350 0.477020 -0.053949 -0.496661 -0.055190 3 C -0.075712 0.477020 5.260292 0.020318 -0.053949 -0.003767 4 C -0.003767 -0.053949 0.020318 5.260292 0.477020 -0.075712 5 C -0.055191 -0.496661 -0.053949 0.477020 5.845350 0.453659 6 C 0.047945 -0.055190 -0.003767 -0.075712 0.453659 5.261691 7 H 0.388694 -0.047161 0.001942 -0.000017 0.000582 -0.001248 8 H -0.040322 0.422736 -0.043211 0.002097 -0.050681 0.001907 9 H 0.001907 -0.050681 0.002097 -0.043211 0.422736 -0.040322 10 H -0.000767 0.001152 0.000132 0.000225 -0.051333 0.393673 11 H -0.001248 0.000582 -0.000017 0.001942 -0.047161 0.388694 12 H 0.393673 -0.051333 0.000225 0.000132 0.001152 -0.000767 13 H 0.002061 -0.048424 0.389085 -0.000598 0.000627 -0.000022 14 H 0.000177 -0.051924 0.393989 -0.000326 0.001108 0.000132 15 H 0.000132 0.001108 -0.000326 0.393989 -0.051924 0.000177 16 H -0.000022 0.000627 -0.000598 0.389085 -0.048424 0.002061 7 8 9 10 11 12 1 C 0.388694 -0.040322 0.001907 -0.000767 -0.001248 0.393673 2 C -0.047161 0.422736 -0.050681 0.001152 0.000582 -0.051333 3 C 0.001942 -0.043211 0.002097 0.000132 -0.000017 0.000225 4 C -0.000017 0.002097 -0.043211 0.000225 0.001942 0.000132 5 C 0.000582 -0.050681 0.422736 -0.051333 -0.047161 0.001152 6 C -0.001248 0.001907 -0.040322 0.393673 0.388694 -0.000767 7 H 0.467164 -0.000975 0.000114 -0.000002 -0.000076 -0.025123 8 H -0.000975 0.491839 -0.027681 -0.000086 0.000114 0.001845 9 H 0.000114 -0.027681 0.491839 0.001845 -0.000975 -0.000086 10 H -0.000002 -0.000086 0.001845 0.467148 -0.025123 -0.000132 11 H -0.000076 0.000114 -0.000975 -0.025123 0.467164 -0.000002 12 H -0.025123 0.001845 -0.000086 -0.000132 -0.000002 0.467148 13 H -0.000051 -0.001112 0.000111 0.000001 0.000000 0.000018 14 H 0.000019 0.001963 -0.000092 -0.000016 0.000001 0.001597 15 H 0.000001 -0.000092 0.001963 0.001597 0.000019 -0.000016 16 H 0.000000 0.000111 -0.001112 0.000018 -0.000051 0.000001 13 14 15 16 1 C 0.002061 0.000177 0.000132 -0.000022 2 C -0.048424 -0.051924 0.001108 0.000627 3 C 0.389085 0.393989 -0.000326 -0.000598 4 C -0.000598 -0.000326 0.393989 0.389085 5 C 0.000627 0.001108 -0.051924 -0.048424 6 C -0.000022 0.000132 0.000177 0.002061 7 H -0.000051 0.000019 0.000001 0.000000 8 H -0.001112 0.001963 -0.000092 0.000111 9 H 0.000111 -0.000092 0.001963 -0.001112 10 H 0.000001 -0.000016 0.001597 0.000018 11 H 0.000000 0.000001 0.000019 -0.000051 12 H 0.000018 0.001597 -0.000016 0.000001 13 H 0.471898 -0.025270 -0.000004 -0.000057 14 H -0.025270 0.472514 -0.000121 -0.000004 15 H -0.000004 -0.000121 0.472513 -0.025270 16 H -0.000057 -0.000004 -0.025270 0.471898 Mulliken atomic charges: 1 1 C -0.372910 2 C -0.346911 3 C -0.367519 4 C -0.367519 5 C -0.346911 6 C -0.372910 7 H 0.216136 8 H 0.241547 9 H 0.241547 10 H 0.211669 11 H 0.216136 12 H 0.211669 13 H 0.211736 14 H 0.206253 15 H 0.206253 16 H 0.211736 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054895 2 C -0.105364 3 C 0.050469 4 C 0.050469 5 C -0.105364 6 C 0.054895 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.024608 2 C -0.372128 3 C -1.023931 4 C -1.023931 5 C -0.372128 6 C -1.024608 7 H 0.571337 8 H 0.351836 9 H 0.351836 10 H 0.464615 11 H 0.571337 12 H 0.464615 13 H 0.570697 14 H 0.462182 15 H 0.462182 16 H 0.570697 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011345 2 C -0.020292 3 C 0.008947 4 C 0.008948 5 C -0.020292 6 C 0.011345 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): = 606.1094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1202 Z= 0.4022 Tot= 0.4198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7785 YY= -37.3758 ZZ= -36.6630 XY= 0.0000 XZ= 0.0000 YZ= -0.1024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8394 YY= 1.5633 ZZ= 2.2761 XY= 0.0000 XZ= 0.0000 YZ= -0.1024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6379 ZZZ= -0.1818 XYY= 0.0000 XXY= 0.2106 XXZ= -6.6709 XZZ= 0.0000 YZZ= 0.0202 YYZ= 3.4748 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9692 YYYY= -333.5784 ZZZZ= -92.2033 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1855 ZZZX= 0.0000 ZZZY= -0.3672 XXYY= -106.3221 XXZZ= -77.5772 YYZZ= -72.4680 XXYZ= -0.1142 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.260121573160D+02 E-N=-9.897149025022D+02 KE= 2.308473219284D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.647 0.000 111.443 0.000 1.370 48.892 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055258390 -0.006983849 -0.003526712 2 6 -0.026309593 0.110833538 -0.133261320 3 6 -0.033375195 0.037770853 0.038237898 4 6 -0.032131034 0.020979667 0.050300345 5 6 -0.006001603 -0.163247398 0.063632757 6 6 0.054426218 0.004247618 -0.011595161 7 1 0.002584179 -0.011979371 0.008703042 8 1 -0.012182272 0.052498469 -0.047279449 9 1 -0.003673462 -0.062338595 0.035217125 10 1 0.002680153 0.005862951 -0.003379946 11 1 0.000789907 0.012236493 -0.008693140 12 1 0.003468305 -0.004774099 0.004261493 13 1 -0.002839612 -0.015569935 0.010503423 14 1 0.001694193 -0.003868064 0.008909719 15 1 0.000681882 0.009794441 -0.000905140 16 1 -0.005070456 0.014537280 -0.011124933 ------------------------------------------------------------------- Cartesian Forces: Max 0.163247398 RMS 0.042685382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103280582 RMS 0.037272911 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 --- -0.13380 -0.08891 -0.05732 -0.03960 0.01036 Eigenvalues --- 0.01141 0.01335 0.02083 0.02343 0.02419 Eigenvalues --- 0.02434 0.02634 0.02787 0.02862 0.03052 Eigenvalues --- 0.05252 0.05717 0.05791 0.06041 0.06133 Eigenvalues --- 0.07072 0.07483 0.07677 0.11333 0.12096 Eigenvalues --- 0.13003 0.14057 0.20995 0.33886 0.34356 Eigenvalues --- 0.35386 0.37105 0.37282 0.37383 0.37726 Eigenvalues --- 0.37967 0.38430 0.38551 0.39026 0.39042 Eigenvalues --- 0.41306 0.798161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D27 D25 1 0.59188 -0.56892 0.16694 -0.16694 -0.16573 D9 D2 D29 D24 D6 1 0.16573 0.16461 -0.16461 -0.16347 0.16347 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.06458 0.00945 -0.13380 2 R2 -0.00524 -0.00524 0.00000 -0.08891 3 R3 -0.00575 -0.00575 0.00000 -0.05732 4 R4 -0.04675 -0.04675 -0.01419 -0.03960 5 R5 -0.00680 -0.00680 0.00107 0.01036 6 R6 0.59188 0.59188 0.00000 0.01141 7 R7 -0.00924 -0.00924 0.00000 0.01335 8 R8 -0.00869 -0.00869 0.00000 0.02083 9 R9 -0.04675 -0.04675 0.00804 0.02343 10 R10 -0.00869 -0.00869 0.00544 0.02419 11 R11 -0.00924 -0.00924 0.00000 0.02434 12 R12 0.06458 0.06458 0.00000 0.02634 13 R13 -0.00680 -0.00680 0.01511 0.02787 14 R14 -0.00575 -0.00575 0.00000 0.02862 15 R15 -0.00524 -0.00524 0.00000 0.03052 16 R16 -0.56892 -0.56892 -0.00124 0.05252 17 A1 -0.02898 -0.02898 0.00673 0.05717 18 A2 -0.02711 -0.02711 0.00000 0.05791 19 A3 -0.01909 -0.01909 0.00161 0.06041 20 A4 -0.01528 -0.01528 0.00000 0.06133 21 A5 0.00299 0.00299 0.00129 0.07072 22 A6 0.01230 0.01230 0.00000 0.07483 23 A7 -0.11397 -0.11397 0.00257 0.07677 24 A8 0.01931 0.01931 -0.00111 0.11333 25 A9 0.01964 0.01964 0.00000 0.12096 26 A10 -0.03377 -0.03377 -0.00809 0.13003 27 A11 -0.00701 -0.00701 0.00000 0.14057 28 A12 0.03752 0.03752 -0.00292 0.20995 29 A13 -0.11397 -0.11397 0.00000 0.33886 30 A14 -0.00701 -0.00701 0.00000 0.34356 31 A15 -0.03377 -0.03377 0.01291 0.35386 32 A16 0.01964 0.01964 0.00000 0.37105 33 A17 0.01931 0.01931 0.00023 0.37282 34 A18 0.03752 0.03752 0.00000 0.37383 35 A19 -0.01528 -0.01528 -0.00120 0.37726 36 A20 0.01230 0.01230 0.00000 0.37967 37 A21 0.00299 0.00299 0.00000 0.38430 38 A22 -0.02711 -0.02711 0.00039 0.38551 39 A23 -0.02898 -0.02898 0.00000 0.39026 40 A24 -0.01909 -0.01909 0.00375 0.39042 41 A25 0.11030 0.11030 -0.04830 0.41306 42 A26 0.04075 0.04075 0.16543 0.79816 43 A27 -0.00345 -0.00345 0.000001000.00000 44 A28 0.11030 0.11030 0.000001000.00000 45 A29 -0.00345 -0.00345 0.000001000.00000 46 A30 0.04075 0.04075 0.000001000.00000 47 D1 0.16694 0.16694 0.000001000.00000 48 D2 0.16461 0.16461 0.000001000.00000 49 D3 0.00320 0.00320 0.000001000.00000 50 D4 0.00086 0.00086 0.000001000.00000 51 D5 0.06082 0.06082 0.000001000.00000 52 D6 0.16347 0.16347 0.000001000.00000 53 D7 -0.00666 -0.00666 0.000001000.00000 54 D8 0.06309 0.06309 0.000001000.00000 55 D9 0.16573 0.16573 0.000001000.00000 56 D10 -0.00440 -0.00440 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01843 -0.01843 0.000001000.00000 59 D13 0.00126 0.00126 0.000001000.00000 60 D14 -0.00126 -0.00126 0.000001000.00000 61 D15 -0.01969 -0.01969 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01843 0.01843 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01969 0.01969 0.000001000.00000 66 D20 -0.06082 -0.06082 0.000001000.00000 67 D21 -0.06309 -0.06309 0.000001000.00000 68 D22 0.00666 0.00666 0.000001000.00000 69 D23 0.00440 0.00440 0.000001000.00000 70 D24 -0.16347 -0.16347 0.000001000.00000 71 D25 -0.16573 -0.16573 0.000001000.00000 72 D26 -0.00320 -0.00320 0.000001000.00000 73 D27 -0.16694 -0.16694 0.000001000.00000 74 D28 -0.00086 -0.00086 0.000001000.00000 75 D29 -0.16461 -0.16461 0.000001000.00000 76 D30 0.05612 0.05612 0.000001000.00000 77 D31 0.05379 0.05379 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00921 -0.00921 0.000001000.00000 80 D34 -0.00982 -0.00982 0.000001000.00000 81 D35 0.00982 0.00982 0.000001000.00000 82 D36 0.00060 0.00060 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00921 0.00921 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00060 -0.00060 0.000001000.00000 87 D41 -0.05612 -0.05612 0.000001000.00000 88 D42 -0.05379 -0.05379 0.000001000.00000 RFO step: Lambda0=6.643328214D-04 Lambda=-8.89146148D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.09160383 RMS(Int)= 0.00403325 Iteration 2 RMS(Cart)= 0.00429060 RMS(Int)= 0.00146384 Iteration 3 RMS(Cart)= 0.00001559 RMS(Int)= 0.00146378 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00146378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71540 -0.07825 0.00000 -0.05858 -0.05678 2.65861 R2 2.03792 -0.00423 0.00000 -0.00003 -0.00003 2.03789 R3 2.03949 -0.00441 0.00000 -0.00360 -0.00360 2.03589 R4 2.70138 -0.08762 0.00000 0.02189 0.02198 2.72336 R5 2.04267 -0.03516 0.00000 0.00997 0.00997 2.05264 R6 4.71892 0.10328 0.00000 -0.01452 -0.01336 4.70556 R7 2.05009 -0.00860 0.00000 -0.00440 -0.00440 2.04569 R8 2.04843 -0.00757 0.00000 -0.00506 -0.00506 2.04337 R9 2.70138 -0.08762 0.00000 -0.06663 -0.06704 2.63434 R10 2.04843 -0.00757 0.00000 -0.00144 -0.00144 2.04699 R11 2.05009 -0.00860 0.00000 -0.00318 -0.00318 2.04691 R12 2.71540 -0.07825 0.00000 0.00748 0.00610 2.72150 R13 2.04267 -0.03516 0.00000 -0.01241 -0.01241 2.03026 R14 2.03949 -0.00441 0.00000 0.00005 0.00005 2.03954 R15 2.03792 -0.00423 0.00000 -0.00355 -0.00355 2.03438 R16 4.62972 0.09153 0.00000 0.02088 0.01967 4.64938 A1 2.09933 -0.00636 0.00000 -0.03012 -0.03073 2.06859 A2 2.06858 -0.01010 0.00000 0.05517 0.05359 2.12217 A3 2.00020 0.01180 0.00000 0.00018 0.00059 2.00079 A4 2.13984 0.06516 0.00000 -0.04613 -0.04722 2.09262 A5 2.08592 -0.03405 0.00000 -0.05863 -0.05868 2.02724 A6 2.05741 -0.03126 0.00000 0.10436 0.10350 2.16090 A7 1.39431 0.04715 0.00000 0.12558 0.12684 1.52115 A8 2.09024 -0.00515 0.00000 0.00505 0.00526 2.09550 A9 2.07475 -0.00970 0.00000 -0.03947 -0.03818 2.03657 A10 1.82940 0.01262 0.00000 -0.02215 -0.02616 1.80325 A11 1.94253 -0.05447 0.00000 -0.07282 -0.07043 1.87210 A12 2.00110 0.01170 0.00000 0.01957 0.01769 2.01880 A13 1.39431 0.04715 0.00000 -0.08157 -0.08101 1.31330 A14 1.94253 -0.05447 0.00000 0.02424 0.02567 1.96820 A15 1.82940 0.01262 0.00000 0.01096 0.00976 1.83916 A16 2.07475 -0.00970 0.00000 0.03336 0.03409 2.10884 A17 2.09024 -0.00515 0.00000 0.00042 -0.00114 2.08910 A18 2.00110 0.01170 0.00000 -0.00987 -0.01041 1.99069 A19 2.13984 0.06516 0.00000 0.01884 0.01931 2.15915 A20 2.05741 -0.03126 0.00000 -0.08615 -0.08639 1.97101 A21 2.08592 -0.03405 0.00000 0.06730 0.06707 2.15299 A22 2.06858 -0.01010 0.00000 -0.05809 -0.05857 2.01001 A23 2.09933 -0.00636 0.00000 0.03628 0.03780 2.13712 A24 2.00020 0.01180 0.00000 0.01294 0.01249 2.01269 A25 1.41189 0.05008 0.00000 -0.03026 -0.02581 1.38608 A26 1.81687 0.01183 0.00000 0.02994 0.02995 1.84682 A27 1.93575 -0.05421 0.00000 -0.05089 -0.05235 1.88340 A28 1.41189 0.05008 0.00000 0.06063 0.05948 1.47137 A29 1.93575 -0.05421 0.00000 0.00423 0.00515 1.94089 A30 1.81687 0.01183 0.00000 -0.04516 -0.04480 1.77207 D1 -2.62933 -0.02814 0.00000 -0.09335 -0.09125 -2.72057 D2 0.51915 -0.00180 0.00000 -0.02439 -0.02629 0.49286 D3 -0.01131 -0.03454 0.00000 -0.03976 -0.03847 -0.04978 D4 3.13717 -0.00819 0.00000 0.02920 0.02648 -3.11954 D5 -1.88060 0.07142 0.00000 0.08334 0.08177 -1.79883 D6 2.63323 0.03071 0.00000 0.04050 0.04030 2.67352 D7 0.01909 0.03383 0.00000 0.06572 0.06552 0.08461 D8 1.25422 0.04547 0.00000 0.01485 0.01093 1.26514 D9 -0.51514 0.00475 0.00000 -0.02800 -0.03054 -0.54569 D10 -3.12928 0.00787 0.00000 -0.00277 -0.00532 -3.13460 D11 0.00000 0.00000 0.00000 -0.01440 -0.01685 -0.01685 D12 2.04535 0.00595 0.00000 -0.00688 -0.00869 2.03666 D13 -2.06508 -0.00354 0.00000 0.00249 0.00068 -2.06440 D14 2.06508 0.00354 0.00000 0.01783 0.01672 2.08180 D15 -2.17276 0.00949 0.00000 0.02535 0.02488 -2.14788 D16 0.00000 0.00000 0.00000 0.03472 0.03425 0.03424 D17 -2.04535 -0.00595 0.00000 -0.01559 -0.01516 -2.06051 D18 0.00000 0.00000 0.00000 -0.00807 -0.00700 -0.00700 D19 2.17276 -0.00949 0.00000 0.00130 0.00237 2.17513 D20 1.88060 -0.07142 0.00000 0.00260 0.00340 1.88400 D21 -1.25422 -0.04547 0.00000 0.00472 0.00553 -1.24869 D22 -0.01909 -0.03383 0.00000 0.01749 0.01824 -0.00085 D23 3.12928 -0.00787 0.00000 0.01961 0.02037 -3.13354 D24 -2.63323 -0.03071 0.00000 -0.02943 -0.02893 -2.66216 D25 0.51514 -0.00475 0.00000 -0.02730 -0.02681 0.48834 D26 0.01131 0.03454 0.00000 0.01017 0.00975 0.02106 D27 2.62933 0.02814 0.00000 -0.00522 -0.00488 2.62444 D28 -3.13717 0.00819 0.00000 0.00743 0.00682 -3.13035 D29 -0.51915 0.00180 0.00000 -0.00796 -0.00782 -0.52696 D30 1.88975 -0.07039 0.00000 -0.11247 -0.11360 1.77615 D31 -1.24496 -0.04405 0.00000 -0.04351 -0.04865 -1.29361 D32 0.00000 0.00000 0.00000 -0.11218 -0.11273 -0.11273 D33 -2.04478 -0.00571 0.00000 -0.07111 -0.07183 -2.11662 D34 2.07866 0.00285 0.00000 -0.06076 -0.06205 2.01661 D35 -2.07866 -0.00285 0.00000 -0.07380 -0.07381 -2.15247 D36 2.15974 -0.00856 0.00000 -0.03273 -0.03291 2.12683 D37 0.00000 0.00000 0.00000 -0.02237 -0.02313 -0.02313 D38 2.04478 0.00571 0.00000 -0.06443 -0.06349 1.98129 D39 0.00000 0.00000 0.00000 -0.02336 -0.02259 -0.02259 D40 -2.15974 0.00856 0.00000 -0.01300 -0.01281 -2.17256 D41 -1.88975 0.07039 0.00000 -0.02517 -0.02263 -1.91239 D42 1.24496 0.04405 0.00000 -0.02791 -0.02557 1.21939 Item Value Threshold Converged? Maximum Force 0.103281 0.000450 NO RMS Force 0.037273 0.000300 NO Maximum Displacement 0.327945 0.001800 NO RMS Displacement 0.091142 0.001200 NO Predicted change in Energy=-3.903332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968880 1.187444 3.203621 2 6 0 0.430571 1.056050 3.263439 3 6 0 1.146210 0.480794 2.152660 4 6 0 1.320835 -1.602974 3.504652 5 6 0 0.640683 -0.703799 4.324532 6 6 0 -0.762753 -0.805802 4.631133 7 1 0 -1.442097 1.939196 3.815092 8 1 0 0.898783 1.343302 4.200516 9 1 0 1.271578 0.081201 4.698717 10 1 0 -1.267717 -1.653328 4.193468 11 1 0 -1.178741 -0.450464 5.558300 12 1 0 -1.524804 0.908848 2.323844 13 1 0 2.179543 0.750279 1.975248 14 1 0 0.566014 0.243908 1.271481 15 1 0 0.804941 -2.440957 3.051873 16 1 0 2.382273 -1.763603 3.648956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406878 0.000000 3 C 2.465254 1.441141 0.000000 4 C 3.622132 2.814455 2.490073 0.000000 5 C 2.724690 2.065704 2.525043 1.394032 0.000000 6 C 2.460347 2.600211 3.382646 2.499156 1.440154 7 H 1.078407 2.142698 3.404401 4.503014 3.403370 8 H 2.122795 1.086209 2.235812 3.056615 2.067031 9 H 2.911827 1.928119 2.580270 2.065106 1.074369 10 H 3.023092 3.330144 3.813976 2.679104 2.135597 11 H 2.875986 3.182115 4.227413 3.434185 2.212841 12 H 1.077347 2.174396 2.710506 3.975074 3.360464 13 H 3.407724 2.193590 1.082532 2.935005 3.162526 14 H 2.641841 2.155416 1.081304 2.994625 3.197631 15 H 4.041628 3.523346 3.075983 1.083222 2.159712 16 H 4.487452 3.450827 2.967166 1.083179 2.147725 6 7 8 9 10 6 C 0.000000 7 H 2.943203 0.000000 8 H 2.750415 2.446092 0.000000 9 H 2.220326 3.405432 1.407152 0.000000 10 H 1.079278 3.616601 3.697778 3.116390 0.000000 11 H 1.076545 2.969613 3.062235 2.650588 1.821419 12 H 2.973941 1.814464 3.095872 3.760953 3.182190 13 H 4.258195 4.232591 2.635117 2.947770 4.751992 14 H 3.762283 3.657385 3.146212 3.502890 3.937014 15 H 2.761423 4.981708 3.955856 3.048134 2.493893 16 H 3.431217 5.325799 3.486806 2.395610 3.692029 11 12 13 14 15 11 H 0.000000 12 H 3.525506 0.000000 13 H 5.055504 3.724090 0.000000 14 H 4.680079 2.433337 1.831714 0.000000 15 H 3.765532 4.144747 3.637670 3.230384 0.000000 16 H 4.248618 4.915604 3.026880 3.602955 1.817496 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 1.680376 0.623402 -0.251008 2 6 0 0.996673 -0.374100 0.467910 3 6 0 0.573310 -1.578713 -0.200341 4 6 0 -1.722996 -0.615787 -0.214838 5 6 0 -0.941591 0.339399 0.433508 6 6 0 -0.574413 1.602903 -0.151965 7 1 0 2.319681 1.302050 0.290923 8 1 0 0.760797 -0.142025 1.502489 9 1 0 -0.632916 0.031332 1.415385 10 1 0 -0.966342 1.781330 -1.141609 11 1 0 -0.400079 2.484950 0.440109 12 1 0 1.939986 0.493696 -1.288531 13 1 0 0.455087 -2.497065 0.360488 14 1 0 0.878883 -1.695340 -1.230992 15 1 0 -2.097570 -0.439999 -1.215919 16 1 0 -2.325686 -1.301553 0.368058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4696919 3.6055988 2.3220313 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 226.3449286183 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) = -231.449144059 A.U. after 17 cycles Convg = 0.9661D-08 -V/T = 2.0024 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 0.038821975 -0.000557748 0.007289841 2 6 -0.024792433 0.081536109 -0.114513654 3 6 -0.025287426 0.041137796 0.040229525 4 6 -0.022151828 0.010009345 0.025405504 5 6 -0.011756171 -0.128074119 0.058803778 6 6 0.053439862 -0.002066108 -0.016264488 7 1 -0.001535130 -0.012598350 0.008439557 8 1 -0.005920494 0.032335427 -0.036183831 9 1 -0.005102841 -0.039695641 0.027909109 10 1 -0.001154271 0.005419191 -0.000813908 11 1 0.003633346 0.011094452 -0.007102405 12 1 0.005221962 -0.004585425 0.002836133 13 1 -0.002437370 -0.013453949 0.009413260 14 1 0.002868338 -0.002856108 0.006646151 15 1 -0.000181394 0.008700872 -0.000639016 16 1 -0.003666127 0.013654255 -0.011455558 ------------------------------------------------------------------- Cartesian Forces: Max 0.128074119 RMS 0.034238044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075787507 RMS 0.028042044 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 --- -0.13336 -0.06377 -0.04239 -0.02769 0.01036 Eigenvalues --- 0.01167 0.01381 0.02081 0.02331 0.02413 Eigenvalues --- 0.02435 0.02634 0.02752 0.02940 0.03081 Eigenvalues --- 0.05245 0.05728 0.05799 0.06043 0.06133 Eigenvalues --- 0.07064 0.07478 0.07671 0.11316 0.12080 Eigenvalues --- 0.13041 0.14091 0.20991 0.34108 0.34382 Eigenvalues --- 0.35367 0.37105 0.37282 0.37373 0.37726 Eigenvalues --- 0.37963 0.38432 0.38552 0.39025 0.39042 Eigenvalues --- 0.41342 0.833851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D29 D9 1 0.59060 -0.56768 -0.17088 -0.16680 0.16645 D6 D25 D1 D2 D24 1 0.16623 -0.16571 0.16447 0.16373 -0.16203 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06085 0.06085 0.00646 -0.13336 2 R2 -0.00524 -0.00524 0.00520 -0.06377 3 R3 -0.00578 -0.00578 0.01374 -0.04239 4 R4 -0.05046 -0.05046 0.00184 -0.02769 5 R5 -0.00674 -0.00674 0.00176 0.01036 6 R6 0.59060 0.59060 -0.00116 0.01167 7 R7 -0.00927 -0.00927 0.00210 0.01381 8 R8 -0.00873 -0.00873 -0.00077 0.02081 9 R9 -0.04297 -0.04297 0.00785 0.02331 10 R10 -0.00871 -0.00871 0.00458 0.02413 11 R11 -0.00926 -0.00926 -0.00110 0.02435 12 R12 0.06793 0.06793 0.00113 0.02634 13 R13 -0.00688 -0.00688 -0.01263 0.02752 14 R14 -0.00576 -0.00576 0.00223 0.02940 15 R15 -0.00526 -0.00526 0.00070 0.03081 16 R16 -0.56768 -0.56768 0.00175 0.05245 17 A1 -0.02806 -0.02806 0.00701 0.05728 18 A2 -0.02041 -0.02041 -0.00233 0.05799 19 A3 -0.01724 -0.01724 0.00237 0.06043 20 A4 -0.01833 -0.01833 0.00071 0.06133 21 A5 0.00416 0.00416 -0.00166 0.07064 22 A6 0.01418 0.01418 -0.00055 0.07478 23 A7 -0.11956 -0.11956 -0.00169 0.07671 24 A8 0.02650 0.02650 -0.00071 0.11316 25 A9 0.02045 0.02045 0.00035 0.12080 26 A10 -0.03009 -0.03009 -0.00458 0.13041 27 A11 -0.00885 -0.00885 0.00188 0.14091 28 A12 0.03682 0.03682 -0.00372 0.20991 29 A13 -0.10772 -0.10772 -0.00620 0.34108 30 A14 -0.00748 -0.00748 -0.00306 0.34382 31 A15 -0.03517 -0.03517 0.01109 0.35367 32 A16 0.01660 0.01660 -0.00024 0.37105 33 A17 0.01320 0.01320 0.00054 0.37282 34 A18 0.03707 0.03707 -0.00152 0.37373 35 A19 -0.01346 -0.01346 -0.00136 0.37726 36 A20 0.01092 0.01092 -0.00203 0.37963 37 A21 0.00257 0.00257 0.00104 0.38432 38 A22 -0.03121 -0.03121 -0.00015 0.38552 39 A23 -0.03000 -0.03000 0.00028 0.39025 40 A24 -0.01840 -0.01840 0.00253 0.39042 41 A25 0.10569 0.10569 -0.03630 0.41342 42 A26 0.04486 0.04486 0.12328 0.83385 43 A27 -0.00601 -0.00601 0.000001000.00000 44 A28 0.11651 0.11651 0.000001000.00000 45 A29 0.00040 0.00040 0.000001000.00000 46 A30 0.03377 0.03377 0.000001000.00000 47 D1 0.16447 0.16447 0.000001000.00000 48 D2 0.16373 0.16373 0.000001000.00000 49 D3 0.00118 0.00118 0.000001000.00000 50 D4 0.00044 0.00044 0.000001000.00000 51 D5 0.06396 0.06396 0.000001000.00000 52 D6 0.16623 0.16623 0.000001000.00000 53 D7 -0.00498 -0.00498 0.000001000.00000 54 D8 0.06418 0.06418 0.000001000.00000 55 D9 0.16645 0.16645 0.000001000.00000 56 D10 -0.00476 -0.00476 0.000001000.00000 57 D11 0.00113 0.00113 0.000001000.00000 58 D12 -0.01642 -0.01642 0.000001000.00000 59 D13 0.00055 0.00055 0.000001000.00000 60 D14 -0.00327 -0.00327 0.000001000.00000 61 D15 -0.02083 -0.02083 0.000001000.00000 62 D16 -0.00386 -0.00386 0.000001000.00000 63 D17 0.01922 0.01922 0.000001000.00000 64 D18 0.00167 0.00167 0.000001000.00000 65 D19 0.01864 0.01864 0.000001000.00000 66 D20 -0.06130 -0.06130 0.000001000.00000 67 D21 -0.06498 -0.06498 0.000001000.00000 68 D22 0.00718 0.00718 0.000001000.00000 69 D23 0.00350 0.00350 0.000001000.00000 70 D24 -0.16203 -0.16203 0.000001000.00000 71 D25 -0.16571 -0.16571 0.000001000.00000 72 D26 -0.00569 -0.00569 0.000001000.00000 73 D27 -0.17088 -0.17088 0.000001000.00000 74 D28 -0.00160 -0.00160 0.000001000.00000 75 D29 -0.16680 -0.16680 0.000001000.00000 76 D30 0.05681 0.05681 0.000001000.00000 77 D31 0.05607 0.05607 0.000001000.00000 78 D32 0.00128 0.00128 0.000001000.00000 79 D33 -0.00963 -0.00963 0.000001000.00000 80 D34 -0.00823 -0.00823 0.000001000.00000 81 D35 0.00991 0.00991 0.000001000.00000 82 D36 -0.00100 -0.00100 0.000001000.00000 83 D37 0.00040 0.00040 0.000001000.00000 84 D38 0.00804 0.00804 0.000001000.00000 85 D39 -0.00287 -0.00287 0.000001000.00000 86 D40 -0.00147 -0.00147 0.000001000.00000 87 D41 -0.05804 -0.05804 0.000001000.00000 88 D42 -0.05395 -0.05395 0.000001000.00000 RFO step: Lambda0=3.123008744D-04 Lambda=-6.46111506D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.08566096 RMS(Int)= 0.00646331 Iteration 2 RMS(Cart)= 0.00707948 RMS(Int)= 0.00284192 Iteration 3 RMS(Cart)= 0.00008169 RMS(Int)= 0.00284154 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00284154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65861 -0.05993 0.00000 0.02251 0.02436 2.68298 R2 2.03789 -0.00332 0.00000 -0.00155 -0.00155 2.03634 R3 2.03589 -0.00382 0.00000 -0.00483 -0.00483 2.03106 R4 2.72336 -0.06789 0.00000 -0.02667 -0.02197 2.70140 R5 2.05264 -0.02522 0.00000 0.01444 0.01444 2.06708 R6 4.70556 0.07579 0.00000 -0.07303 -0.07363 4.63193 R7 2.04569 -0.00722 0.00000 -0.00241 -0.00241 2.04328 R8 2.04337 -0.00633 0.00000 -0.00657 -0.00657 2.03679 R9 2.63434 -0.06218 0.00000 0.00412 -0.00034 2.63400 R10 2.04699 -0.00638 0.00000 -0.00223 -0.00223 2.04477 R11 2.04691 -0.00714 0.00000 -0.00551 -0.00551 2.04140 R12 2.72150 -0.06420 0.00000 -0.05878 -0.06133 2.66017 R13 2.03026 -0.02228 0.00000 -0.01191 -0.01191 2.01836 R14 2.03954 -0.00339 0.00000 -0.00033 -0.00033 2.03921 R15 2.03438 -0.00386 0.00000 -0.00174 -0.00174 2.03264 R16 4.64938 0.06750 0.00000 -0.04284 -0.04205 4.60733 A1 2.06859 -0.00366 0.00000 -0.00123 -0.00123 2.06736 A2 2.12217 -0.00690 0.00000 -0.02429 -0.02388 2.09829 A3 2.00079 0.00923 0.00000 0.02028 0.01878 2.01957 A4 2.09262 0.04420 0.00000 -0.11409 -0.11858 1.97405 A5 2.02724 -0.02381 0.00000 0.09989 0.09611 2.12335 A6 2.16090 -0.02193 0.00000 0.00486 0.00390 2.16481 A7 1.52115 0.03878 0.00000 0.04101 0.05437 1.57552 A8 2.09550 -0.00463 0.00000 -0.02150 -0.02412 2.07138 A9 2.03657 -0.00576 0.00000 0.03120 0.03036 2.06693 A10 1.80325 0.00714 0.00000 0.01731 0.01309 1.81634 A11 1.87210 -0.04289 0.00000 -0.08379 -0.08822 1.78388 A12 2.01880 0.00826 0.00000 0.00389 0.00496 2.02375 A13 1.31330 0.03275 0.00000 0.04576 0.04375 1.35705 A14 1.96820 -0.03924 0.00000 -0.00029 0.00146 1.96966 A15 1.83916 0.00713 0.00000 -0.03697 -0.03712 1.80203 A16 2.10884 -0.00791 0.00000 -0.04797 -0.04766 2.06118 A17 2.08910 -0.00239 0.00000 0.03480 0.03577 2.12487 A18 1.99069 0.00971 0.00000 0.01027 0.00970 2.00039 A19 2.15915 0.04791 0.00000 -0.02442 -0.02411 2.13504 A20 1.97101 -0.02205 0.00000 0.06470 0.06376 2.03477 A21 2.15299 -0.02603 0.00000 -0.04073 -0.04150 2.11149 A22 2.01001 -0.00654 0.00000 0.01072 0.01221 2.02223 A23 2.13712 -0.00559 0.00000 0.01432 0.01158 2.14870 A24 2.01269 0.00854 0.00000 -0.00453 -0.00458 2.00811 A25 1.38608 0.03607 0.00000 0.12498 0.13331 1.51939 A26 1.84682 0.00825 0.00000 -0.01637 -0.02393 1.82288 A27 1.88340 -0.04164 0.00000 -0.09608 -0.09549 1.78791 A28 1.47137 0.03881 0.00000 -0.05053 -0.04877 1.42260 A29 1.94089 -0.04005 0.00000 0.01184 0.01155 1.95244 A30 1.77207 0.00599 0.00000 0.00129 0.00086 1.77294 D1 -2.72057 -0.02662 0.00000 -0.10481 -0.10201 -2.82259 D2 0.49286 -0.00276 0.00000 0.03316 0.03654 0.52940 D3 -0.04978 -0.02736 0.00000 -0.11194 -0.11174 -0.16152 D4 -3.11954 -0.00351 0.00000 0.02603 0.02682 -3.09272 D5 -1.79883 0.05817 0.00000 0.16515 0.16113 -1.63771 D6 2.67352 0.02767 0.00000 0.12309 0.11771 2.79124 D7 0.08461 0.02917 0.00000 0.09537 0.09397 0.17858 D8 1.26514 0.03262 0.00000 0.01959 0.02256 1.28770 D9 -0.54569 0.00213 0.00000 -0.02248 -0.02086 -0.56655 D10 -3.13460 0.00362 0.00000 -0.05019 -0.04460 3.10399 D11 -0.01685 -0.00204 0.00000 0.09188 0.09064 0.07380 D12 2.03666 0.00340 0.00000 0.05512 0.05409 2.09075 D13 -2.06440 -0.00411 0.00000 0.04174 0.04147 -2.02293 D14 2.08180 0.00326 0.00000 0.08117 0.08174 2.16354 D15 -2.14788 0.00870 0.00000 0.04440 0.04519 -2.10269 D16 0.03424 0.00119 0.00000 0.03103 0.03257 0.06681 D17 -2.06051 -0.00411 0.00000 0.05442 0.05363 -2.00688 D18 -0.00700 0.00133 0.00000 0.01765 0.01707 0.01007 D19 2.17513 -0.00618 0.00000 0.00428 0.00445 2.17957 D20 1.88400 -0.05183 0.00000 -0.01196 -0.01304 1.87096 D21 -1.24869 -0.03157 0.00000 0.04317 0.04348 -1.20521 D22 -0.00085 -0.02442 0.00000 -0.04040 -0.04019 -0.04104 D23 -3.13354 -0.00416 0.00000 0.01473 0.01633 -3.11721 D24 -2.66216 -0.02563 0.00000 -0.03651 -0.03731 -2.69947 D25 0.48834 -0.00537 0.00000 0.01863 0.01921 0.50754 D26 0.02106 0.02703 0.00000 0.02607 0.02529 0.04635 D27 2.62444 0.02241 0.00000 0.06571 0.06457 2.68902 D28 -3.13035 0.00476 0.00000 -0.03419 -0.03314 3.11970 D29 -0.52696 0.00014 0.00000 0.00545 0.00615 -0.52082 D30 1.77615 -0.05487 0.00000 -0.15065 -0.14542 1.63073 D31 -1.29361 -0.03102 0.00000 -0.01267 -0.00686 -1.30047 D32 -0.11273 0.00006 0.00000 -0.02718 -0.02190 -0.13463 D33 -2.11662 -0.00493 0.00000 -0.02025 -0.01716 -2.13377 D34 2.01661 0.00132 0.00000 -0.02155 -0.01805 1.99856 D35 -2.15247 -0.00363 0.00000 -0.05483 -0.05288 -2.20535 D36 2.12683 -0.00861 0.00000 -0.04790 -0.04814 2.07869 D37 -0.02313 -0.00236 0.00000 -0.04921 -0.04903 -0.07216 D38 1.98129 0.00359 0.00000 -0.01674 -0.01597 1.96532 D39 -0.02259 -0.00139 0.00000 -0.00981 -0.01123 -0.03382 D40 -2.17256 0.00486 0.00000 -0.01111 -0.01212 -2.18468 D41 -1.91239 0.05381 0.00000 0.03567 0.03451 -1.87788 D42 1.21939 0.03154 0.00000 -0.02459 -0.02392 1.19547 Item Value Threshold Converged? Maximum Force 0.075788 0.000450 NO RMS Force 0.028042 0.000300 NO Maximum Displacement 0.317736 0.001800 NO RMS Displacement 0.086976 0.001200 NO Predicted change in Energy=-3.883309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893397 1.147138 3.226342 2 6 0 0.525493 1.171369 3.270083 3 6 0 1.132366 0.494851 2.166657 4 6 0 1.281921 -1.560344 3.493963 5 6 0 0.596839 -0.702756 4.353047 6 6 0 -0.777039 -0.847586 4.623424 7 1 0 -1.437653 1.861236 3.822196 8 1 0 1.066922 1.490444 4.165379 9 1 0 1.152869 0.115969 4.754654 10 1 0 -1.261743 -1.692433 4.158920 11 1 0 -1.236675 -0.501759 5.532331 12 1 0 -1.401598 0.786999 2.350439 13 1 0 2.159857 0.723376 1.919361 14 1 0 0.505873 0.190002 1.344293 15 1 0 0.735917 -2.384876 3.054821 16 1 0 2.346487 -1.721533 3.581623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419771 0.000000 3 C 2.377420 1.429518 0.000000 4 C 3.483402 2.843337 2.451109 0.000000 5 C 2.629139 2.165698 2.549775 1.393851 0.000000 6 C 2.438093 2.757590 3.388756 2.454185 1.407700 7 H 1.077586 2.152832 3.348554 4.383039 3.315873 8 H 2.200568 1.093851 2.233916 3.131187 2.250850 9 H 2.754315 1.926505 2.615665 2.101434 1.068068 10 H 3.011402 3.490789 3.805927 2.632459 2.114585 11 H 2.855571 3.319994 4.234779 3.408647 2.189266 12 H 1.074791 2.169600 2.557362 3.744188 3.197430 13 H 3.348154 2.167093 1.081257 2.909557 3.224858 14 H 2.533017 2.161512 1.077825 2.878723 3.139728 15 H 3.893483 3.568964 3.039546 1.082044 2.129380 16 H 4.341929 3.432486 2.896304 1.080262 2.166626 6 7 8 9 10 6 C 0.000000 7 H 2.901050 0.000000 8 H 3.012704 2.555026 0.000000 9 H 2.161065 3.259791 1.497937 0.000000 10 H 1.079105 3.573918 3.943783 3.074990 0.000000 11 H 1.075627 2.923816 3.338262 2.587718 1.817853 12 H 2.868520 1.822458 3.143634 3.571531 3.072092 13 H 4.290133 4.225823 2.612948 3.069505 4.749642 14 H 3.670852 3.565153 3.156652 3.471980 3.819706 15 H 2.666986 4.831432 4.044875 3.052460 2.385195 16 H 3.406692 5.216687 3.506402 2.485386 3.654236 11 12 13 14 15 11 H 0.000000 12 H 3.436937 0.000000 13 H 5.107929 3.588013 0.000000 14 H 4.588537 2.237673 1.830533 0.000000 15 H 3.684468 3.889206 3.602514 3.099810 0.000000 16 H 4.258187 4.675114 2.962352 3.470947 1.819748 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 1.388399 0.982739 -0.279948 2 6 0 1.156089 -0.168503 0.517814 3 6 0 0.954027 -1.354522 -0.254231 4 6 0 -1.470783 -1.004456 -0.178817 5 6 0 -0.987444 0.135376 0.461485 6 6 0 -1.008931 1.405640 -0.144807 7 1 0 1.839924 1.845076 0.182320 8 1 0 0.947381 -0.092237 1.588857 9 1 0 -0.538658 -0.008833 1.419902 10 1 0 -1.464356 1.453251 -1.121940 11 1 0 -1.035047 2.323634 0.415173 12 1 0 1.546852 0.884483 -1.338444 13 1 0 1.095943 -2.314546 0.222560 14 1 0 1.156695 -1.318759 -1.312226 15 1 0 -1.909562 -0.889697 -1.161224 16 1 0 -1.827305 -1.860019 0.376044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4951937 3.6321556 2.3721508 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 227.1098370561 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) = -231.482969089 A.U. after 17 cycles Convg = 0.4667D-08 -V/T = 2.0024 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 0.041289840 0.015691976 0.022982053 2 6 -0.041012953 0.039104317 -0.104735854 3 6 0.003246178 0.037553344 0.038620041 4 6 -0.017404357 0.014973829 0.017019848 5 6 -0.011591759 -0.107504501 0.044496881 6 6 0.034889603 0.003294104 -0.013195922 7 1 -0.002870645 -0.011302293 0.006756387 8 1 -0.009929001 0.022190865 -0.033778981 9 1 -0.001643816 -0.032099019 0.023073102 10 1 -0.002166434 0.005158960 -0.000537578 11 1 0.002882719 0.010952214 -0.006307768 12 1 0.004060087 -0.002156252 0.002977882 13 1 -0.000953340 -0.013786426 0.005753685 14 1 0.002249655 -0.001152604 0.006172963 15 1 0.002275314 0.006243471 -0.001911634 16 1 -0.003321092 0.012838014 -0.007385106 ------------------------------------------------------------------- Cartesian Forces: Max 0.107504501 RMS 0.028765759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052912416 RMS 0.022960045 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 --- -0.21005 -0.04867 -0.03069 -0.00949 0.01196 Eigenvalues --- 0.01402 0.02076 0.02085 0.02288 0.02441 Eigenvalues --- 0.02545 0.02636 0.02731 0.02948 0.03181 Eigenvalues --- 0.05681 0.05787 0.05962 0.06115 0.06223 Eigenvalues --- 0.07145 0.07469 0.07709 0.11589 0.12013 Eigenvalues --- 0.13732 0.15003 0.26271 0.34128 0.34458 Eigenvalues --- 0.35363 0.37106 0.37283 0.37383 0.37733 Eigenvalues --- 0.37964 0.38436 0.38558 0.39026 0.39071 Eigenvalues --- 0.42095 0.835691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56033 -0.51211 -0.25570 -0.24985 0.23716 R4 A13 D27 A28 D29 1 0.22771 0.11819 0.11559 -0.11509 0.10989 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06400 -0.24985 0.00165 -0.21005 2 R2 -0.00526 0.00209 -0.01596 -0.04867 3 R3 -0.00585 0.00396 0.01490 -0.03069 4 R4 -0.04809 0.22771 -0.02666 -0.00949 5 R5 -0.00653 -0.00254 -0.00427 0.01196 6 R6 0.58694 -0.51211 0.00266 0.01402 7 R7 -0.00933 -0.00298 0.00293 0.02076 8 R8 -0.00883 -0.00385 -0.00010 0.02085 9 R9 -0.04509 0.23716 0.01820 0.02288 10 R10 -0.00874 -0.00432 0.00247 0.02441 11 R11 -0.00935 -0.00304 -0.01529 0.02545 12 R12 0.06340 -0.25570 0.00178 0.02636 13 R13 -0.00708 0.00255 -0.01595 0.02731 14 R14 -0.00576 0.00359 0.00184 0.02948 15 R15 -0.00530 0.00229 0.00301 0.03181 16 R16 -0.56526 0.56033 -0.00050 0.05681 17 A1 -0.03536 0.03553 -0.00083 0.05787 18 A2 -0.01921 0.02753 -0.00673 0.05962 19 A3 -0.01510 -0.00921 0.00633 0.06115 20 A4 -0.01823 0.01236 0.00928 0.06223 21 A5 0.00356 0.00366 0.00357 0.07145 22 A6 0.01449 -0.01553 -0.00110 0.07469 23 A7 -0.11190 0.10049 0.00355 0.07709 24 A8 0.02845 -0.02883 -0.00189 0.11589 25 A9 0.01507 -0.03369 -0.00067 0.12013 26 A10 -0.03138 -0.02186 -0.00550 0.13732 27 A11 -0.01251 0.02612 0.00520 0.15003 28 A12 0.03581 0.00725 -0.00919 0.26271 29 A13 -0.10980 0.11819 0.00740 0.34128 30 A14 -0.01389 0.01290 -0.00603 0.34458 31 A15 -0.02799 -0.02615 0.01987 0.35363 32 A16 0.01873 -0.03654 -0.00030 0.37106 33 A17 0.01333 -0.02823 0.00146 0.37283 34 A18 0.03653 0.01328 0.00475 0.37383 35 A19 -0.01499 0.00110 -0.00409 0.37733 36 A20 0.01221 0.00003 -0.00480 0.37964 37 A21 0.00290 -0.00145 0.00333 0.38436 38 A22 -0.02921 0.04324 -0.00266 0.38558 39 A23 -0.02465 0.02460 0.00074 0.39026 40 A24 -0.01762 -0.01037 0.00078 0.39071 41 A25 0.11187 -0.10894 -0.04999 0.42095 42 A26 0.04008 0.00902 0.20227 0.83569 43 A27 -0.00316 -0.01154 0.000001000.00000 44 A28 0.11079 -0.11509 0.000001000.00000 45 A29 0.00473 -0.02199 0.000001000.00000 46 A30 0.03074 0.02150 0.000001000.00000 47 D1 0.16592 -0.10529 0.000001000.00000 48 D2 0.16518 -0.10576 0.000001000.00000 49 D3 0.00187 0.01582 0.000001000.00000 50 D4 0.00112 0.01534 0.000001000.00000 51 D5 0.07136 -0.07575 0.000001000.00000 52 D6 0.16674 -0.10324 0.000001000.00000 53 D7 -0.00343 0.00564 0.000001000.00000 54 D8 0.07046 -0.07246 0.000001000.00000 55 D9 0.16584 -0.09995 0.000001000.00000 56 D10 -0.00433 0.00893 0.000001000.00000 57 D11 0.00461 -0.00707 0.000001000.00000 58 D12 -0.01441 -0.00431 0.000001000.00000 59 D13 0.00369 0.00184 0.000001000.00000 60 D14 -0.00301 -0.01107 0.000001000.00000 61 D15 -0.02203 -0.00831 0.000001000.00000 62 D16 -0.00393 -0.00216 0.000001000.00000 63 D17 0.01869 -0.00082 0.000001000.00000 64 D18 -0.00033 0.00194 0.000001000.00000 65 D19 0.01777 0.00809 0.000001000.00000 66 D20 -0.06648 0.05853 0.000001000.00000 67 D21 -0.06875 0.06406 0.000001000.00000 68 D22 0.00378 -0.01544 0.000001000.00000 69 D23 0.00151 -0.00992 0.000001000.00000 70 D24 -0.16655 0.10149 0.000001000.00000 71 D25 -0.16882 0.10702 0.000001000.00000 72 D26 -0.00664 -0.01014 0.000001000.00000 73 D27 -0.17118 0.11559 0.000001000.00000 74 D28 -0.00397 -0.01585 0.000001000.00000 75 D29 -0.16851 0.10989 0.000001000.00000 76 D30 0.06220 -0.05920 0.000001000.00000 77 D31 0.06146 -0.05968 0.000001000.00000 78 D32 0.00241 0.00468 0.000001000.00000 79 D33 -0.00753 0.00143 0.000001000.00000 80 D34 -0.00782 0.01174 0.000001000.00000 81 D35 0.00606 -0.00396 0.000001000.00000 82 D36 -0.00388 -0.00721 0.000001000.00000 83 D37 -0.00416 0.00311 0.000001000.00000 84 D38 0.00769 0.00757 0.000001000.00000 85 D39 -0.00225 0.00432 0.000001000.00000 86 D40 -0.00253 0.01463 0.000001000.00000 87 D41 -0.06247 0.06657 0.000001000.00000 88 D42 -0.05980 0.06087 0.000001000.00000 RFO step: Lambda0=1.291548389D-05 Lambda=-8.24581878D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.08609799 RMS(Int)= 0.00549335 Iteration 2 RMS(Cart)= 0.00610183 RMS(Int)= 0.00234527 Iteration 3 RMS(Cart)= 0.00004763 RMS(Int)= 0.00234506 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00234506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68298 -0.04797 0.00000 -0.01014 -0.01371 2.66927 R2 2.03634 -0.00230 0.00000 -0.00430 -0.00430 2.03204 R3 2.03106 -0.00362 0.00000 -0.00200 -0.00200 2.02906 R4 2.70140 -0.04930 0.00000 -0.05778 -0.05874 2.64266 R5 2.06708 -0.02609 0.00000 -0.02102 -0.02102 2.04606 R6 4.63193 0.05291 0.00000 -0.06295 -0.06194 4.56999 R7 2.04328 -0.00514 0.00000 -0.00596 -0.00596 2.03732 R8 2.03679 -0.00569 0.00000 -0.00473 -0.00473 2.03207 R9 2.63400 -0.04406 0.00000 0.00262 0.00371 2.63770 R10 2.04477 -0.00513 0.00000 -0.00818 -0.00818 2.03658 R11 2.04140 -0.00579 0.00000 -0.00667 -0.00667 2.03473 R12 2.66017 -0.04567 0.00000 -0.04209 -0.03845 2.62171 R13 2.01836 -0.01679 0.00000 0.01526 0.01526 2.03362 R14 2.03921 -0.00283 0.00000 -0.00581 -0.00581 2.03340 R15 2.03264 -0.00304 0.00000 -0.00165 -0.00165 2.03099 R16 4.60733 0.04940 0.00000 -0.07143 -0.07252 4.53481 A1 2.06736 -0.00121 0.00000 0.04492 0.04668 2.11405 A2 2.09829 -0.00632 0.00000 -0.05412 -0.05389 2.04440 A3 2.01957 0.00626 0.00000 0.00728 0.00603 2.02560 A4 1.97405 0.04324 0.00000 -0.00315 -0.00346 1.97058 A5 2.12335 -0.02397 0.00000 0.04209 0.04075 2.16410 A6 2.16481 -0.02324 0.00000 -0.05202 -0.05240 2.11240 A7 1.57552 0.03182 0.00000 -0.02868 -0.02714 1.54838 A8 2.07138 -0.00192 0.00000 0.02392 0.02148 2.09286 A9 2.06693 -0.00446 0.00000 0.00785 0.00859 2.07552 A10 1.81634 0.00514 0.00000 -0.01383 -0.01404 1.80230 A11 1.78388 -0.03598 0.00000 -0.01415 -0.01444 1.76945 A12 2.02375 0.00568 0.00000 -0.00187 -0.00235 2.02140 A13 1.35705 0.03203 0.00000 0.12642 0.13222 1.48927 A14 1.96966 -0.03346 0.00000 -0.10152 -0.10083 1.86883 A15 1.80203 0.00304 0.00000 -0.02248 -0.02881 1.77323 A16 2.06118 -0.00609 0.00000 -0.02709 -0.02537 2.03581 A17 2.12487 -0.00351 0.00000 0.00287 0.00323 2.12810 A18 2.00039 0.00821 0.00000 0.02338 0.02093 2.02133 A19 2.13504 0.04609 0.00000 -0.07742 -0.08159 2.05344 A20 2.03477 -0.02153 0.00000 0.09161 0.08869 2.12346 A21 2.11149 -0.02549 0.00000 -0.02161 -0.02201 2.08948 A22 2.02223 -0.00353 0.00000 0.04044 0.03980 2.06202 A23 2.14870 -0.00573 0.00000 -0.02813 -0.02974 2.11897 A24 2.00811 0.00720 0.00000 0.00773 0.00797 2.01608 A25 1.51939 0.03355 0.00000 0.07549 0.07384 1.59323 A26 1.82288 0.00456 0.00000 -0.05354 -0.05452 1.76836 A27 1.78791 -0.03569 0.00000 -0.01921 -0.01752 1.77039 A28 1.42260 0.03150 0.00000 0.02508 0.03496 1.45755 A29 1.95244 -0.03331 0.00000 -0.08223 -0.08603 1.86641 A30 1.77294 0.00393 0.00000 0.01101 0.00864 1.78157 D1 -2.82259 -0.02348 0.00000 -0.05186 -0.05245 -2.87503 D2 0.52940 -0.00159 0.00000 0.01986 0.02117 0.55057 D3 -0.16152 -0.02467 0.00000 -0.05380 -0.05382 -0.21534 D4 -3.09272 -0.00278 0.00000 0.01792 0.01979 -3.07293 D5 -1.63771 0.04889 0.00000 0.06052 0.05917 -1.57853 D6 2.79124 0.02512 0.00000 0.08889 0.08801 2.87924 D7 0.17858 0.02482 0.00000 0.02937 0.02846 0.20704 D8 1.28770 0.02658 0.00000 0.00017 0.00081 1.28850 D9 -0.56655 0.00280 0.00000 0.02855 0.02964 -0.53691 D10 3.10399 0.00251 0.00000 -0.03097 -0.02991 3.07408 D11 0.07380 -0.00427 0.00000 -0.01169 -0.00699 0.06681 D12 2.09075 0.00206 0.00000 0.00879 0.00867 2.09942 D13 -2.02293 -0.00498 0.00000 -0.03572 -0.03371 -2.05665 D14 2.16354 0.00376 0.00000 0.00282 0.00598 2.16952 D15 -2.10269 0.01009 0.00000 0.02331 0.02164 -2.08106 D16 0.06681 0.00305 0.00000 -0.02121 -0.02075 0.04606 D17 -2.00688 -0.00309 0.00000 -0.01081 -0.00791 -2.01479 D18 0.01007 0.00324 0.00000 0.00968 0.00775 0.01782 D19 2.17957 -0.00380 0.00000 -0.03484 -0.03463 2.14494 D20 1.87096 -0.04315 0.00000 -0.15560 -0.15220 1.71876 D21 -1.20521 -0.02592 0.00000 -0.02654 -0.02104 -1.22626 D22 -0.04104 -0.02112 0.00000 -0.10343 -0.10379 -0.14483 D23 -3.11721 -0.00389 0.00000 0.02563 0.02736 -3.08985 D24 -2.69947 -0.02007 0.00000 -0.10748 -0.10628 -2.80576 D25 0.50754 -0.00284 0.00000 0.02158 0.02487 0.53241 D26 0.04635 0.02163 0.00000 0.08575 0.08432 0.13067 D27 2.68902 0.01910 0.00000 0.13408 0.12989 2.81890 D28 3.11970 0.00397 0.00000 -0.04487 -0.04003 3.07966 D29 -0.52082 0.00144 0.00000 0.00346 0.00553 -0.51529 D30 1.63073 -0.04693 0.00000 -0.03612 -0.03873 1.59200 D31 -1.30047 -0.02503 0.00000 0.03560 0.03488 -1.26558 D32 -0.13463 0.00564 0.00000 0.10632 0.10576 -0.02887 D33 -2.13377 -0.00167 0.00000 0.05495 0.05426 -2.07951 D34 1.99856 0.00426 0.00000 0.08076 0.08091 2.07946 D35 -2.20535 -0.00239 0.00000 0.04414 0.04496 -2.16039 D36 2.07869 -0.00970 0.00000 -0.00722 -0.00654 2.07215 D37 -0.07216 -0.00377 0.00000 0.01859 0.02011 -0.05206 D38 1.96532 0.00424 0.00000 0.06645 0.06589 2.03120 D39 -0.03382 -0.00307 0.00000 0.01509 0.01439 -0.01944 D40 -2.18468 0.00286 0.00000 0.04090 0.04103 -2.14365 D41 -1.87788 0.04418 0.00000 0.16477 0.16261 -1.71527 D42 1.19547 0.02652 0.00000 0.03415 0.03825 1.23373 Item Value Threshold Converged? Maximum Force 0.052912 0.000450 NO RMS Force 0.022960 0.000300 NO Maximum Displacement 0.425135 0.001800 NO RMS Displacement 0.086544 0.001200 NO Predicted change in Energy=-4.123879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850315 1.104331 3.246332 2 6 0 0.559739 1.181765 3.215371 3 6 0 1.118705 0.498406 2.130847 4 6 0 1.253845 -1.479052 3.516390 5 6 0 0.605875 -0.707492 4.482372 6 6 0 -0.766072 -0.863525 4.617134 7 1 0 -1.429971 1.766981 3.863736 8 1 0 1.168123 1.483040 4.058815 9 1 0 1.101433 0.108134 4.979626 10 1 0 -1.244073 -1.652323 4.062918 11 1 0 -1.281902 -0.542302 5.503606 12 1 0 -1.339669 0.730322 2.366814 13 1 0 2.145229 0.677142 1.854067 14 1 0 0.472692 0.160070 1.340582 15 1 0 0.666527 -2.243642 3.034802 16 1 0 2.316274 -1.651757 3.544121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412517 0.000000 3 C 2.342753 1.398433 0.000000 4 C 3.342796 2.766287 2.418333 0.000000 5 C 2.632676 2.275239 2.691999 1.395812 0.000000 6 C 2.399719 2.811748 3.404243 2.381297 1.387352 7 H 1.075311 2.172970 3.332857 4.226139 3.263495 8 H 2.208538 1.082726 2.165412 3.012568 2.300860 9 H 2.793928 2.135114 2.875440 2.164128 1.076144 10 H 2.901895 3.464697 3.733799 2.562871 2.119186 11 H 2.827180 3.405887 4.268664 3.355076 2.152651 12 H 1.073733 2.128755 2.480538 3.595716 3.213726 13 H 3.330791 2.149784 1.078102 2.864796 3.345865 14 H 2.504767 2.136884 1.075325 2.833913 3.262093 15 H 3.681640 3.431824 2.922401 1.077713 2.111609 16 H 4.208561 3.349976 2.838084 1.076732 2.167353 6 7 8 9 10 6 C 0.000000 7 H 2.815659 0.000000 8 H 3.091796 2.620834 0.000000 9 H 2.136141 3.225677 1.656113 0.000000 10 H 1.076031 3.430142 3.955908 3.072614 0.000000 11 H 1.074754 2.836175 3.491712 2.525451 1.819109 12 H 2.816612 1.823072 3.117446 3.629446 2.926244 13 H 4.299287 4.243650 2.542660 3.344010 4.668275 14 H 3.649394 3.545221 3.102042 3.693326 3.693665 15 H 2.541818 4.600819 3.897225 3.082585 2.248793 16 H 3.357607 5.081759 3.377886 2.575603 3.597946 11 12 13 14 15 11 H 0.000000 12 H 3.385612 0.000000 13 H 5.152805 3.522818 0.000000 14 H 4.571946 2.159396 1.824393 0.000000 15 H 3.575741 3.649039 3.480182 2.947165 0.000000 16 H 4.244684 4.519543 2.882587 3.396631 1.825212 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 -1.035689 -1.279583 -0.241420 2 6 0 -1.187915 -0.103192 0.525480 3 6 0 -1.317207 1.046115 -0.260646 4 6 0 1.086261 1.302733 -0.184338 5 6 0 1.078680 0.094663 0.514806 6 6 0 1.353878 -1.063440 -0.197801 7 1 0 -1.167788 -2.251459 0.199376 8 1 0 -0.956213 -0.034378 1.580882 9 1 0 0.697658 0.025400 1.518853 10 1 0 1.678508 -0.965949 -1.219051 11 1 0 1.652525 -1.968780 0.298451 12 1 0 -1.236782 -1.207639 -1.293698 13 1 0 -1.677828 1.961387 0.180413 14 1 0 -1.485568 0.937250 -1.317115 15 1 0 1.440460 1.270141 -1.201661 16 1 0 1.186992 2.250257 0.317064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854227 3.6193366 2.4168374 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 228.0794448270 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) = -231.520298848 A.U. after 15 cycles Convg = 0.7033D-08 -V/T = 2.0020 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 0.030748031 0.013822104 0.020133768 2 6 -0.040002899 0.020146070 -0.077486009 3 6 0.012489796 0.019702410 0.025932287 4 6 -0.002725601 0.019638652 0.020253163 5 6 -0.010937854 -0.084875428 0.014427628 6 6 0.017513398 0.015110748 0.001847848 7 1 -0.000055142 -0.007815591 0.005770763 8 1 -0.009200340 0.018395019 -0.020840855 9 1 0.000365768 -0.026263656 0.012537355 10 1 -0.000624618 0.003286203 -0.000281529 11 1 -0.000937781 0.009269260 -0.005477397 12 1 -0.000969488 -0.000782487 0.003188175 13 1 0.000213075 -0.011048049 0.005096093 14 1 0.002150245 -0.001145361 0.003114895 15 1 0.003444641 0.003018225 -0.002377349 16 1 -0.001471231 0.009541883 -0.005838835 ------------------------------------------------------------------- Cartesian Forces: Max 0.084875428 RMS 0.021359219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042070749 RMS 0.016719100 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 --- -0.20994 -0.04154 -0.01506 0.00914 0.01323 Eigenvalues --- 0.01883 0.02040 0.02086 0.02144 0.02463 Eigenvalues --- 0.02489 0.02631 0.02687 0.03071 0.03325 Eigenvalues --- 0.05670 0.05786 0.06019 0.06153 0.06511 Eigenvalues --- 0.07129 0.07459 0.07895 0.11319 0.11878 Eigenvalues --- 0.14227 0.15382 0.26241 0.34221 0.34480 Eigenvalues --- 0.35391 0.37105 0.37284 0.37382 0.37731 Eigenvalues --- 0.37967 0.38439 0.38557 0.39026 0.39072 Eigenvalues --- 0.42752 0.832071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R1 R12 R9 1 0.56173 -0.51277 -0.25302 -0.25291 0.23819 R4 A13 D27 A25 D29 1 0.22733 0.11534 0.11288 -0.10984 0.10875 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06603 -0.25302 0.00044 -0.20994 2 R2 -0.00529 0.00212 0.01230 -0.04154 3 R3 -0.00585 0.00393 0.00474 -0.01506 4 R4 -0.04614 0.22733 0.01758 0.00914 5 R5 -0.00677 -0.00252 0.00635 0.01323 6 R6 0.58436 -0.51277 0.01078 0.01883 7 R7 -0.00936 -0.00295 0.02111 0.02040 8 R8 -0.00885 -0.00387 0.00576 0.02086 9 R9 -0.04736 0.23819 -0.02056 0.02144 10 R10 -0.00881 -0.00429 -0.00094 0.02463 11 R11 -0.00938 -0.00302 -0.01303 0.02489 12 R12 0.06088 -0.25291 0.00226 0.02631 13 R13 -0.00688 0.00251 0.01017 0.02687 14 R14 -0.00581 0.00362 -0.00843 0.03071 15 R15 -0.00530 0.00228 -0.01244 0.03325 16 R16 -0.56347 0.56173 -0.00042 0.05670 17 A1 -0.03544 0.03503 -0.00103 0.05786 18 A2 -0.02148 0.02850 -0.00167 0.06019 19 A3 -0.01404 -0.00926 -0.00148 0.06153 20 A4 -0.01557 0.01066 0.01396 0.06511 21 A5 0.00173 0.00446 0.00441 0.07129 22 A6 0.01393 -0.01478 -0.00084 0.07459 23 A7 -0.10666 0.09432 -0.00729 0.07895 24 A8 0.02404 -0.02693 -0.00160 0.11319 25 A9 0.01072 -0.02863 0.00033 0.11878 26 A10 -0.03023 -0.02078 -0.00419 0.14227 27 A11 -0.01509 0.02703 0.00564 0.15382 28 A12 0.03390 0.00838 -0.00516 0.26241 29 A13 -0.11067 0.11534 0.00192 0.34221 30 A14 -0.01751 0.01828 0.00357 0.34480 31 A15 -0.02514 -0.02669 0.01920 0.35391 32 A16 0.01680 -0.03503 -0.00027 0.37105 33 A17 0.01863 -0.02781 0.00197 0.37284 34 A18 0.03505 0.01154 0.00227 0.37382 35 A19 -0.01670 0.00099 -0.00290 0.37731 36 A20 0.01459 -0.00108 -0.00212 0.37967 37 A21 0.00203 -0.00061 0.00115 0.38439 38 A22 -0.02219 0.03686 -0.00237 0.38557 39 A23 -0.02667 0.02376 0.00064 0.39026 40 A24 -0.01557 -0.01001 -0.00010 0.39072 41 A25 0.11470 -0.10984 -0.02343 0.42752 42 A26 0.03217 0.01253 0.14573 0.83207 43 A27 0.00271 -0.01611 0.000001000.00000 44 A28 0.10746 -0.10604 0.000001000.00000 45 A29 0.00425 -0.02311 0.000001000.00000 46 A30 0.03323 0.01795 0.000001000.00000 47 D1 0.16987 -0.10749 0.000001000.00000 48 D2 0.16749 -0.10643 0.000001000.00000 49 D3 0.00499 0.01318 0.000001000.00000 50 D4 0.00261 0.01424 0.000001000.00000 51 D5 0.07280 -0.07492 0.000001000.00000 52 D6 0.16763 -0.10291 0.000001000.00000 53 D7 -0.00324 0.00615 0.000001000.00000 54 D8 0.07307 -0.07259 0.000001000.00000 55 D9 0.16790 -0.10059 0.000001000.00000 56 D10 -0.00297 0.00848 0.000001000.00000 57 D11 0.00217 -0.00393 0.000001000.00000 58 D12 -0.01478 -0.00462 0.000001000.00000 59 D13 0.00502 0.00329 0.000001000.00000 60 D14 -0.00416 -0.00955 0.000001000.00000 61 D15 -0.02110 -0.01024 0.000001000.00000 62 D16 -0.00130 -0.00233 0.000001000.00000 63 D17 0.01578 0.00245 0.000001000.00000 64 D18 -0.00116 0.00176 0.000001000.00000 65 D19 0.01863 0.00967 0.000001000.00000 66 D20 -0.07254 0.06360 0.000001000.00000 67 D21 -0.07222 0.06776 0.000001000.00000 68 D22 0.00123 -0.01218 0.000001000.00000 69 D23 0.00156 -0.00801 0.000001000.00000 70 D24 -0.17001 0.10253 0.000001000.00000 71 D25 -0.16968 0.10669 0.000001000.00000 72 D26 -0.00544 -0.01038 0.000001000.00000 73 D27 -0.16937 0.11288 0.000001000.00000 74 D28 -0.00423 -0.01452 0.000001000.00000 75 D29 -0.16816 0.10875 0.000001000.00000 76 D30 0.06600 -0.05940 0.000001000.00000 77 D31 0.06362 -0.05834 0.000001000.00000 78 D32 0.00176 0.00824 0.000001000.00000 79 D33 -0.00569 0.00052 0.000001000.00000 80 D34 -0.00619 0.01323 0.000001000.00000 81 D35 0.00468 -0.00227 0.000001000.00000 82 D36 -0.00278 -0.00999 0.000001000.00000 83 D37 -0.00327 0.00271 0.000001000.00000 84 D38 0.00767 0.00893 0.000001000.00000 85 D39 0.00022 0.00121 0.000001000.00000 86 D40 -0.00028 0.01392 0.000001000.00000 87 D41 -0.06582 0.07017 0.000001000.00000 88 D42 -0.06461 0.06603 0.000001000.00000 RFO step: Lambda0=9.207220603D-07 Lambda=-6.02455571D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.07644521 RMS(Int)= 0.00342759 Iteration 2 RMS(Cart)= 0.00411939 RMS(Int)= 0.00138121 Iteration 3 RMS(Cart)= 0.00001236 RMS(Int)= 0.00138118 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66927 -0.03010 0.00000 -0.03311 -0.03263 2.63664 R2 2.03204 -0.00147 0.00000 -0.00138 -0.00138 2.03066 R3 2.02906 -0.00190 0.00000 -0.00155 -0.00155 2.02751 R4 2.64266 -0.02595 0.00000 0.01928 0.01828 2.66093 R5 2.04606 -0.01629 0.00000 -0.00488 -0.00488 2.04118 R6 4.56999 0.03205 0.00000 -0.12968 -0.12969 4.44030 R7 2.03732 -0.00294 0.00000 -0.00480 -0.00480 2.03252 R8 2.03207 -0.00322 0.00000 -0.00283 -0.00283 2.02924 R9 2.63770 -0.02812 0.00000 -0.02318 -0.02218 2.61552 R10 2.03658 -0.00296 0.00000 -0.00458 -0.00458 2.03200 R11 2.03473 -0.00313 0.00000 -0.00243 -0.00243 2.03230 R12 2.62171 -0.02118 0.00000 0.02452 0.02413 2.64584 R13 2.03362 -0.01394 0.00000 0.01145 0.01145 2.04506 R14 2.03340 -0.00199 0.00000 -0.00297 -0.00297 2.03043 R15 2.03099 -0.00130 0.00000 -0.00176 -0.00176 2.02923 R16 4.53481 0.03022 0.00000 -0.11975 -0.11977 4.41504 A1 2.11405 -0.00234 0.00000 0.00598 0.00504 2.11909 A2 2.04440 -0.00124 0.00000 0.01987 0.02013 2.06453 A3 2.02560 0.00301 0.00000 -0.00444 -0.00524 2.02036 A4 1.97058 0.04187 0.00000 -0.01763 -0.01922 1.95136 A5 2.16410 -0.02434 0.00000 -0.05486 -0.05526 2.10884 A6 2.11240 -0.02079 0.00000 0.04482 0.04143 2.15383 A7 1.54838 0.02337 0.00000 0.10419 0.10404 1.65241 A8 2.09286 -0.00002 0.00000 0.03595 0.03825 2.13111 A9 2.07552 -0.00364 0.00000 -0.04107 -0.04052 2.03499 A10 1.80230 0.00139 0.00000 -0.06472 -0.06758 1.73472 A11 1.76945 -0.02526 0.00000 -0.04107 -0.03951 1.72994 A12 2.02140 0.00362 0.00000 0.00541 0.00297 2.02437 A13 1.48927 0.02353 0.00000 0.01583 0.01900 1.50827 A14 1.86883 -0.02631 0.00000 -0.05491 -0.05616 1.81267 A15 1.77323 0.00283 0.00000 -0.00498 -0.00583 1.76740 A16 2.03581 -0.00052 0.00000 0.03619 0.03639 2.07220 A17 2.12810 -0.00411 0.00000 -0.01969 -0.02060 2.10750 A18 2.02133 0.00412 0.00000 0.00363 0.00305 2.02437 A19 2.05344 0.04207 0.00000 -0.03332 -0.03496 2.01848 A20 2.12346 -0.02294 0.00000 -0.03814 -0.03884 2.08462 A21 2.08948 -0.02125 0.00000 0.05317 0.05042 2.13990 A22 2.06202 -0.00298 0.00000 -0.02418 -0.02323 2.03879 A23 2.11897 -0.00258 0.00000 0.00614 0.00726 2.12622 A24 2.01608 0.00473 0.00000 0.01391 0.01194 2.02802 A25 1.59323 0.02273 0.00000 0.01095 0.01293 1.60615 A26 1.76836 0.00359 0.00000 -0.01539 -0.01586 1.75250 A27 1.77039 -0.02611 0.00000 -0.04066 -0.04167 1.72872 A28 1.45755 0.02520 0.00000 0.10587 0.10676 1.56431 A29 1.86641 -0.02548 0.00000 -0.05737 -0.05669 1.80972 A30 1.78157 0.00132 0.00000 -0.03933 -0.04150 1.74007 D1 -2.87503 -0.01712 0.00000 -0.10843 -0.10655 -2.98158 D2 0.55057 -0.00233 0.00000 -0.01049 -0.01228 0.53829 D3 -0.21534 -0.01757 0.00000 -0.06084 -0.05937 -0.27471 D4 -3.07293 -0.00278 0.00000 0.03710 0.03491 -3.03802 D5 -1.57853 0.03343 0.00000 0.07726 0.07914 -1.49939 D6 2.87924 0.01806 0.00000 0.08649 0.08663 2.96588 D7 0.20704 0.01721 0.00000 0.08457 0.08492 0.29196 D8 1.28850 0.01806 0.00000 -0.03526 -0.03600 1.25251 D9 -0.53691 0.00269 0.00000 -0.02603 -0.02850 -0.56541 D10 3.07408 0.00183 0.00000 -0.02796 -0.03022 3.04386 D11 0.06681 -0.00433 0.00000 -0.06336 -0.06350 0.00331 D12 2.09942 0.00062 0.00000 -0.02404 -0.02399 2.07543 D13 -2.05665 -0.00471 0.00000 -0.04612 -0.04591 -2.10256 D14 2.16952 0.00189 0.00000 -0.00637 -0.00825 2.16127 D15 -2.08106 0.00684 0.00000 0.03296 0.03127 -2.04979 D16 0.04606 0.00151 0.00000 0.01087 0.00934 0.05540 D17 -2.01479 -0.00350 0.00000 -0.04047 -0.03982 -2.05460 D18 0.01782 0.00144 0.00000 -0.00115 -0.00030 0.01752 D19 2.14494 -0.00389 0.00000 -0.02323 -0.02223 2.12272 D20 1.71876 -0.03477 0.00000 -0.11356 -0.11207 1.60670 D21 -1.22626 -0.02044 0.00000 -0.01381 -0.01591 -1.24216 D22 -0.14483 -0.01699 0.00000 -0.06231 -0.06098 -0.20581 D23 -3.08985 -0.00267 0.00000 0.03744 0.03518 -3.05467 D24 -2.80576 -0.01701 0.00000 -0.11032 -0.10827 -2.91403 D25 0.53241 -0.00268 0.00000 -0.01058 -0.01211 0.52030 D26 0.13067 0.01707 0.00000 0.08853 0.08908 0.21975 D27 2.81890 0.01620 0.00000 0.08155 0.08195 2.90085 D28 3.07966 0.00264 0.00000 -0.01966 -0.02127 3.05840 D29 -0.51529 0.00177 0.00000 -0.02664 -0.02839 -0.54368 D30 1.59200 -0.03523 0.00000 -0.09817 -0.09686 1.49515 D31 -1.26558 -0.02043 0.00000 -0.00023 -0.00258 -1.26817 D32 -0.02887 0.00136 0.00000 -0.03099 -0.03230 -0.06117 D33 -2.07951 -0.00191 0.00000 -0.03404 -0.03351 -2.11302 D34 2.07946 0.00328 0.00000 -0.00532 -0.00669 2.07278 D35 -2.16039 -0.00246 0.00000 -0.03756 -0.03820 -2.19859 D36 2.07215 -0.00573 0.00000 -0.04061 -0.03941 2.03274 D37 -0.05206 -0.00054 0.00000 -0.01189 -0.01259 -0.06464 D38 2.03120 0.00210 0.00000 -0.01331 -0.01428 2.01693 D39 -0.01944 -0.00118 0.00000 -0.01637 -0.01549 -0.03493 D40 -2.14365 0.00402 0.00000 0.01235 0.01134 -2.13231 D41 -1.71527 0.03287 0.00000 0.09896 0.09923 -1.61603 D42 1.23373 0.01845 0.00000 -0.00923 -0.01111 1.22262 Item Value Threshold Converged? Maximum Force 0.042071 0.000450 NO RMS Force 0.016719 0.000300 NO Maximum Displacement 0.265716 0.001800 NO RMS Displacement 0.076028 0.001200 NO Predicted change in Energy=-2.667844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865628 1.098851 3.237160 2 6 0 0.522094 1.241734 3.214038 3 6 0 1.110874 0.466131 2.196916 4 6 0 1.249019 -1.484721 3.499297 5 6 0 0.666902 -0.744578 4.513689 6 6 0 -0.730136 -0.805706 4.583556 7 1 0 -1.483274 1.727660 3.851844 8 1 0 1.058086 1.582582 4.087677 9 1 0 1.242044 0.029590 5.004643 10 1 0 -1.211926 -1.566366 3.997268 11 1 0 -1.269806 -0.457613 5.444183 12 1 0 -1.346599 0.666444 2.381103 13 1 0 2.146546 0.569960 1.925921 14 1 0 0.455908 0.109052 1.424502 15 1 0 0.643676 -2.194678 2.964729 16 1 0 2.308659 -1.668243 3.491006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395250 0.000000 3 C 2.321422 1.408104 0.000000 4 C 3.348924 2.836081 2.349703 0.000000 5 C 2.715953 2.378129 2.651483 1.384075 0.000000 6 C 2.336338 2.763272 3.271534 2.356636 1.400119 7 H 1.074581 2.159727 3.325634 4.231916 3.342642 8 H 2.158251 1.080144 2.196412 3.129057 2.397954 9 H 2.951202 2.279011 2.844486 2.135240 1.082201 10 H 2.793039 3.392006 3.573193 2.512149 2.114715 11 H 2.730730 3.327497 4.131063 3.343952 2.167719 12 H 1.072914 2.125265 2.472493 3.551775 3.254703 13 H 3.327501 2.179305 1.075563 2.739120 3.257898 14 H 2.451916 2.118912 1.073830 2.733846 3.211897 15 H 3.633119 3.447589 2.808508 1.075287 2.121935 16 H 4.218690 3.425857 2.768558 1.075447 2.143456 6 7 8 9 10 6 C 0.000000 7 H 2.742365 0.000000 8 H 3.024492 2.556399 0.000000 9 H 2.182779 3.411707 1.812858 0.000000 10 H 1.074457 3.308382 3.882912 3.095778 0.000000 11 H 1.073821 2.712293 3.379584 2.596142 1.823799 12 H 2.719936 1.818774 3.087752 3.740270 2.759632 13 H 4.150997 4.269080 2.623612 3.254021 4.487059 14 H 3.496156 3.503186 3.102646 3.666297 3.493969 15 H 2.537164 4.549245 3.962379 3.076794 2.214536 16 H 3.342441 5.103050 3.533810 2.512250 3.558258 11 12 13 14 15 11 H 0.000000 12 H 3.263719 0.000000 13 H 5.010542 3.523997 0.000000 14 H 4.411013 2.115373 1.822666 0.000000 15 H 3.581410 3.533813 3.313753 2.777540 0.000000 16 H 4.252756 4.477003 2.735932 3.295740 1.823806 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 1.321574 0.991439 -0.260063 2 6 0 1.231811 -0.153645 0.532051 3 6 0 0.959855 -1.301511 -0.236846 4 6 0 -1.370333 -1.000228 -0.213267 5 6 0 -1.128663 0.135491 0.539994 6 6 0 -0.989567 1.325271 -0.184857 7 1 0 1.665993 1.925975 0.143352 8 1 0 1.017219 -0.080721 1.588149 9 1 0 -0.791879 0.033314 1.563368 10 1 0 -1.283787 1.300643 -1.217953 11 1 0 -1.018070 2.286295 0.293381 12 1 0 1.439982 0.868940 -1.319363 13 1 0 1.012878 -2.292713 0.177330 14 1 0 1.130831 -1.223568 -1.294108 15 1 0 -1.625920 -0.887046 -1.251587 16 1 0 -1.695314 -1.912018 0.255359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170774 3.6607040 2.4602527 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 228.8706587529 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) = -231.542594086 A.U. after 15 cycles Convg = 0.4014D-08 -V/T = 2.0020 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 0.014410212 0.009788577 0.023496435 2 6 -0.026624449 -0.003748887 -0.065223616 3 6 0.011947221 0.021616497 0.025185693 4 6 0.009168794 0.019204125 0.012643154 5 6 -0.025885825 -0.062427874 0.002665776 6 6 0.023514625 0.018780427 0.007878124 7 1 0.000063866 -0.005456879 0.004436198 8 1 -0.002516860 0.013780692 -0.018344753 9 1 -0.005746416 -0.021915373 0.010010437 10 1 -0.002246905 0.002225946 0.000854507 11 1 -0.000066985 0.006146129 -0.003482926 12 1 -0.000982175 0.000551725 0.001667733 13 1 -0.000078504 -0.005292740 0.004871079 14 1 0.003591900 -0.001685874 -0.000021043 15 1 0.001791120 0.001730155 -0.000504546 16 1 -0.000339620 0.006703355 -0.006132252 ------------------------------------------------------------------- Cartesian Forces: Max 0.065223616 RMS 0.017469499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040396105 RMS 0.013164628 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 --- -0.20980 -0.02325 0.00253 0.00837 0.01426 Eigenvalues --- 0.01634 0.02069 0.02091 0.02366 0.02450 Eigenvalues --- 0.02571 0.02627 0.02695 0.03201 0.04754 Eigenvalues --- 0.05645 0.06006 0.06095 0.06153 0.06489 Eigenvalues --- 0.07064 0.07477 0.07948 0.10843 0.11767 Eigenvalues --- 0.14228 0.15756 0.26112 0.34431 0.34705 Eigenvalues --- 0.35332 0.37106 0.37282 0.37361 0.37731 Eigenvalues --- 0.37945 0.38437 0.38555 0.39028 0.39071 Eigenvalues --- 0.42758 0.832321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56650 -0.51469 -0.25463 -0.25197 0.23685 R4 D27 D29 A13 D1 1 0.22907 0.11226 0.10801 0.10682 -0.10524 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06385 -0.25197 -0.00040 -0.20980 2 R2 -0.00532 0.00211 0.00405 -0.02325 3 R3 -0.00588 0.00394 -0.04190 0.00253 4 R4 -0.04902 0.22907 -0.00431 0.00837 5 R5 -0.00682 -0.00252 0.00740 0.01426 6 R6 0.58253 -0.51469 0.01474 0.01634 7 R7 -0.00943 -0.00292 0.00072 0.02069 8 R8 -0.00890 -0.00385 -0.00268 0.02091 9 R9 -0.04511 0.23685 0.00040 0.02366 10 R10 -0.00887 -0.00427 -0.00058 0.02450 11 R11 -0.00943 -0.00301 0.00591 0.02571 12 R12 0.06351 -0.25463 0.00155 0.02627 13 R13 -0.00678 0.00242 -0.00801 0.02695 14 R14 -0.00585 0.00362 -0.00371 0.03201 15 R15 -0.00533 0.00229 -0.00280 0.04754 16 R16 -0.56453 0.56650 -0.00035 0.05645 17 A1 -0.03371 0.03313 -0.00125 0.06006 18 A2 -0.01678 0.02388 0.00117 0.06095 19 A3 -0.01182 -0.01004 -0.00052 0.06153 20 A4 -0.01794 0.01234 0.01014 0.06489 21 A5 0.00133 0.00434 0.00277 0.07064 22 A6 0.01564 -0.01542 -0.00006 0.07477 23 A7 -0.10694 0.09124 -0.00543 0.07948 24 A8 0.02552 -0.02584 -0.00145 0.10843 25 A9 0.01167 -0.02925 0.00124 0.11767 26 A10 -0.02630 -0.01972 -0.00274 0.14228 27 A11 -0.01815 0.03015 0.01001 0.15756 28 A12 0.03198 0.00860 -0.00358 0.26112 29 A13 -0.10402 0.10682 0.00612 0.34431 30 A14 -0.01783 0.01787 0.00948 0.34705 31 A15 -0.02880 -0.02178 0.01304 0.35332 32 A16 0.01193 -0.03050 -0.00052 0.37106 33 A17 0.01726 -0.02571 0.00168 0.37282 34 A18 0.03356 0.01137 0.00077 0.37361 35 A19 -0.01542 0.00042 -0.00158 0.37731 36 A20 0.01457 -0.00074 -0.00161 0.37945 37 A21 0.00077 -0.00080 0.00090 0.38437 38 A22 -0.02331 0.03792 -0.00161 0.38555 39 A23 -0.02966 0.02322 -0.00033 0.39028 40 A24 -0.01402 -0.00954 -0.00005 0.39071 41 A25 0.11107 -0.10301 -0.01183 0.42758 42 A26 0.03272 0.00930 0.11108 0.83232 43 A27 0.00187 -0.01512 0.000001000.00000 44 A28 0.11205 -0.10462 0.000001000.00000 45 A29 0.00567 -0.02558 0.000001000.00000 46 A30 0.02991 0.01710 0.000001000.00000 47 D1 0.16827 -0.10524 0.000001000.00000 48 D2 0.16752 -0.10510 0.000001000.00000 49 D3 0.00344 0.01439 0.000001000.00000 50 D4 0.00270 0.01453 0.000001000.00000 51 D5 0.07477 -0.07367 0.000001000.00000 52 D6 0.17167 -0.10454 0.000001000.00000 53 D7 -0.00038 0.00332 0.000001000.00000 54 D8 0.07163 -0.06856 0.000001000.00000 55 D9 0.16853 -0.09944 0.000001000.00000 56 D10 -0.00352 0.00842 0.000001000.00000 57 D11 0.00042 -0.00094 0.000001000.00000 58 D12 -0.01410 -0.00488 0.000001000.00000 59 D13 0.00433 0.00552 0.000001000.00000 60 D14 -0.00572 -0.00870 0.000001000.00000 61 D15 -0.02024 -0.01264 0.000001000.00000 62 D16 -0.00181 -0.00224 0.000001000.00000 63 D17 0.01570 0.00326 0.000001000.00000 64 D18 0.00117 -0.00069 0.000001000.00000 65 D19 0.01961 0.00972 0.000001000.00000 66 D20 -0.07506 0.06431 0.000001000.00000 67 D21 -0.07474 0.06844 0.000001000.00000 68 D22 0.00158 -0.01261 0.000001000.00000 69 D23 0.00190 -0.00848 0.000001000.00000 70 D24 -0.16950 0.10105 0.000001000.00000 71 D25 -0.16917 0.10518 0.000001000.00000 72 D26 -0.00622 -0.00939 0.000001000.00000 73 D27 -0.17072 0.11226 0.000001000.00000 74 D28 -0.00414 -0.01364 0.000001000.00000 75 D29 -0.16864 0.10801 0.000001000.00000 76 D30 0.06493 -0.05675 0.000001000.00000 77 D31 0.06418 -0.05662 0.000001000.00000 78 D32 0.00013 0.00882 0.000001000.00000 79 D33 -0.00680 0.00099 0.000001000.00000 80 D34 -0.00493 0.01349 0.000001000.00000 81 D35 0.00293 -0.00199 0.000001000.00000 82 D36 -0.00399 -0.00983 0.000001000.00000 83 D37 -0.00212 0.00268 0.000001000.00000 84 D38 0.00566 0.01045 0.000001000.00000 85 D39 -0.00127 0.00262 0.000001000.00000 86 D40 0.00061 0.01512 0.000001000.00000 87 D41 -0.06805 0.06913 0.000001000.00000 88 D42 -0.06597 0.06488 0.000001000.00000 RFO step: Lambda0=7.556833883D-07 Lambda=-5.40736874D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.07108330 RMS(Int)= 0.00221760 Iteration 2 RMS(Cart)= 0.00258693 RMS(Int)= 0.00104207 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00104206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 -0.01396 0.00000 0.02307 0.02386 2.66050 R2 2.03066 -0.00069 0.00000 -0.00169 -0.00169 2.02897 R3 2.02751 -0.00111 0.00000 -0.00185 -0.00185 2.02566 R4 2.66093 -0.02369 0.00000 -0.01614 -0.01659 2.64434 R5 2.04118 -0.01174 0.00000 0.00820 0.00820 2.04938 R6 4.44030 0.02013 0.00000 -0.13880 -0.13941 4.30089 R7 2.03252 -0.00181 0.00000 -0.00178 -0.00178 2.03074 R8 2.02924 -0.00162 0.00000 -0.00295 -0.00295 2.02629 R9 2.61552 -0.01393 0.00000 0.00325 0.00358 2.61910 R10 2.03200 -0.00190 0.00000 -0.00076 -0.00076 2.03124 R11 2.03230 -0.00143 0.00000 -0.00321 -0.00321 2.02908 R12 2.64584 -0.02116 0.00000 -0.03802 -0.03870 2.60714 R13 2.04506 -0.01419 0.00000 -0.00751 -0.00751 2.03755 R14 2.03043 -0.00103 0.00000 -0.00007 -0.00007 2.03036 R15 2.02923 -0.00077 0.00000 -0.00083 -0.00083 2.02840 R16 4.41504 0.01775 0.00000 -0.12434 -0.12372 4.29132 A1 2.11909 -0.00014 0.00000 0.01592 0.01695 2.13604 A2 2.06453 -0.00200 0.00000 -0.01369 -0.01168 2.05285 A3 2.02036 0.00165 0.00000 -0.00019 -0.00317 2.01719 A4 1.95136 0.03987 0.00000 0.01003 0.00736 1.95872 A5 2.10884 -0.01992 0.00000 0.01310 0.01227 2.12111 A6 2.15383 -0.02229 0.00000 -0.05115 -0.05062 2.10321 A7 1.65241 0.01352 0.00000 0.04539 0.04412 1.69654 A8 2.13111 -0.00255 0.00000 -0.00800 -0.00713 2.12398 A9 2.03499 0.00148 0.00000 0.03514 0.03532 2.07032 A10 1.73472 0.00478 0.00000 -0.01663 -0.01599 1.71872 A11 1.72994 -0.01942 0.00000 -0.07523 -0.07542 1.65452 A12 2.02437 0.00110 0.00000 -0.00716 -0.00914 2.01523 A13 1.50827 0.01876 0.00000 0.04291 0.04263 1.55090 A14 1.81267 -0.01903 0.00000 -0.00626 -0.00716 1.80551 A15 1.76740 0.00048 0.00000 -0.05350 -0.05255 1.71484 A16 2.07220 -0.00224 0.00000 -0.01581 -0.01505 2.05715 A17 2.10750 -0.00065 0.00000 0.01840 0.01835 2.12585 A18 2.02437 0.00262 0.00000 0.00494 0.00419 2.02857 A19 2.01848 0.04040 0.00000 0.07747 0.07909 2.09758 A20 2.08462 -0.01904 0.00000 -0.00241 -0.00275 2.08188 A21 2.13990 -0.02339 0.00000 -0.08049 -0.08165 2.05825 A22 2.03879 0.00132 0.00000 0.03442 0.03439 2.07318 A23 2.12622 -0.00383 0.00000 -0.00953 -0.01002 2.11620 A24 2.02802 0.00194 0.00000 -0.00312 -0.00370 2.02432 A25 1.60615 0.01602 0.00000 0.11001 0.10978 1.71593 A26 1.75250 0.00177 0.00000 -0.05079 -0.05247 1.70003 A27 1.72872 -0.01748 0.00000 -0.06722 -0.06724 1.66147 A28 1.56431 0.01688 0.00000 -0.02785 -0.02991 1.53441 A29 1.80972 -0.02039 0.00000 -0.00751 -0.00561 1.80411 A30 1.74007 0.00389 0.00000 -0.01257 -0.01278 1.72730 D1 -2.98158 -0.01179 0.00000 -0.08271 -0.08276 -3.06434 D2 0.53829 -0.00165 0.00000 0.00213 0.00345 0.54174 D3 -0.27471 -0.01267 0.00000 -0.07767 -0.07831 -0.35301 D4 -3.03802 -0.00253 0.00000 0.00717 0.00790 -3.03012 D5 -1.49939 0.02704 0.00000 0.11093 0.11065 -1.38874 D6 2.96588 0.01288 0.00000 0.10261 0.10235 3.06822 D7 0.29196 0.01247 0.00000 0.05653 0.05586 0.34782 D8 1.25251 0.01772 0.00000 0.04032 0.04121 1.29372 D9 -0.56541 0.00356 0.00000 0.03199 0.03291 -0.53250 D10 3.04386 0.00315 0.00000 -0.01408 -0.01358 3.03028 D11 0.00331 0.00062 0.00000 0.06306 0.06087 0.06418 D12 2.07543 0.00173 0.00000 0.05695 0.05555 2.13098 D13 -2.10256 -0.00238 0.00000 0.03837 0.03766 -2.06490 D14 2.16127 0.00240 0.00000 0.06281 0.06118 2.22245 D15 -2.04979 0.00351 0.00000 0.05669 0.05586 -1.99393 D16 0.05540 -0.00060 0.00000 0.03811 0.03798 0.09338 D17 -2.05460 -0.00049 0.00000 0.03008 0.03001 -2.02460 D18 0.01752 0.00062 0.00000 0.02396 0.02469 0.04221 D19 2.12272 -0.00350 0.00000 0.00538 0.00680 2.12951 D20 1.60670 -0.02470 0.00000 -0.01101 -0.01314 1.59355 D21 -1.24216 -0.01377 0.00000 0.02183 0.02001 -1.22215 D22 -0.20581 -0.01310 0.00000 -0.02630 -0.02680 -0.23262 D23 -3.05467 -0.00217 0.00000 0.00653 0.00635 -3.04832 D24 -2.91403 -0.01303 0.00000 -0.04688 -0.04755 -2.96158 D25 0.52030 -0.00210 0.00000 -0.01405 -0.01440 0.50590 D26 0.21975 0.01338 0.00000 0.01150 0.01071 0.23046 D27 2.90085 0.01259 0.00000 0.06357 0.06370 2.96455 D28 3.05840 0.00336 0.00000 -0.00688 -0.00792 3.05048 D29 -0.54368 0.00258 0.00000 0.04519 0.04507 -0.49861 D30 1.49515 -0.02406 0.00000 -0.09542 -0.09662 1.39852 D31 -1.26817 -0.01393 0.00000 -0.01058 -0.01041 -1.27858 D32 -0.06117 0.00384 0.00000 0.00687 0.00720 -0.05398 D33 -2.11302 0.00034 0.00000 -0.02033 -0.01994 -2.13297 D34 2.07278 0.00367 0.00000 -0.00962 -0.00936 2.06342 D35 -2.19859 -0.00014 0.00000 -0.02787 -0.02644 -2.22504 D36 2.03274 -0.00365 0.00000 -0.05508 -0.05358 1.97916 D37 -0.06464 -0.00032 0.00000 -0.04436 -0.04300 -0.10764 D38 2.01693 0.00278 0.00000 0.00644 0.00482 2.02175 D39 -0.03493 -0.00072 0.00000 -0.02077 -0.02232 -0.05724 D40 -2.13231 0.00261 0.00000 -0.01005 -0.01173 -2.14404 D41 -1.61603 0.02740 0.00000 0.03002 0.02924 -1.58680 D42 1.22262 0.01739 0.00000 0.01163 0.01061 1.23323 Item Value Threshold Converged? Maximum Force 0.040396 0.000450 NO RMS Force 0.013165 0.000300 NO Maximum Displacement 0.228532 0.001800 NO RMS Displacement 0.071205 0.001200 NO Predicted change in Energy=-2.118354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834196 1.062963 3.292394 2 6 0 0.552663 1.274255 3.173704 3 6 0 1.132401 0.450406 2.202477 4 6 0 1.253775 -1.438626 3.466079 5 6 0 0.603274 -0.764125 4.487260 6 6 0 -0.772580 -0.806439 4.580173 7 1 0 -1.453025 1.656070 3.938981 8 1 0 1.142920 1.645454 4.004313 9 1 0 1.121110 0.021241 5.014157 10 1 0 -1.308701 -1.529759 3.993860 11 1 0 -1.284062 -0.430317 5.445659 12 1 0 -1.338154 0.597047 2.468995 13 1 0 2.171179 0.532193 1.939689 14 1 0 0.500053 0.016514 1.453056 15 1 0 0.689278 -2.155844 2.898347 16 1 0 2.320504 -1.560936 3.458390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407874 0.000000 3 C 2.330375 1.399323 0.000000 4 C 3.263086 2.817226 2.275931 0.000000 5 C 2.613862 2.425486 2.641078 1.385970 0.000000 6 C 2.270866 2.839668 3.295762 2.397286 1.379637 7 H 1.073686 2.180417 3.339686 4.138544 3.222782 8 H 2.180622 1.084483 2.162143 3.132655 2.516053 9 H 2.805863 2.297921 2.844267 2.131984 1.078227 10 H 2.727529 3.464077 3.617884 2.617850 2.117850 11 H 2.658725 3.382442 4.139227 3.372839 2.142895 12 H 1.071932 2.128478 2.489212 3.443288 3.113732 13 H 3.338234 2.166343 1.074620 2.656243 3.260197 14 H 2.501688 2.131973 1.072268 2.595725 3.134716 15 H 3.582871 3.443844 2.733703 1.074885 2.113983 16 H 4.106644 3.353299 2.652245 1.073746 2.154613 6 7 8 9 10 6 C 0.000000 7 H 2.634024 0.000000 8 H 3.164258 2.596789 0.000000 9 H 2.111742 3.233394 1.912675 0.000000 10 H 1.074421 3.189569 4.011549 3.057873 0.000000 11 H 1.073381 2.579077 3.503790 2.484945 1.821291 12 H 2.597445 1.815375 3.100337 3.585719 2.617133 13 H 4.174903 4.288954 2.561121 3.288780 4.536610 14 H 3.475012 3.561248 3.094453 3.614854 3.481126 15 H 2.605085 4.494783 3.984823 3.066404 2.363060 16 H 3.375623 4.981929 3.459143 2.522348 3.668627 11 12 13 14 15 11 H 0.000000 12 H 3.149434 0.000000 13 H 5.015671 3.549618 0.000000 14 H 4.395863 2.179026 1.815323 0.000000 15 H 3.655177 3.445756 3.215681 2.616068 0.000000 16 H 4.268540 4.361372 2.590355 3.134286 1.824407 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 -0.978251 -1.258239 -0.256596 2 6 0 -1.297890 -0.113638 0.498275 3 6 0 -1.214376 1.060141 -0.258938 4 6 0 1.047174 1.298599 -0.167324 5 6 0 1.118393 0.096457 0.518749 6 6 0 1.284517 -1.086907 -0.170781 7 1 0 -1.057085 -2.251477 0.143484 8 1 0 -1.158622 -0.086238 1.573429 9 1 0 0.749135 0.043919 1.530412 10 1 0 1.570036 -1.046892 -1.205797 11 1 0 1.502432 -2.004326 0.342056 12 1 0 -1.040879 -1.182985 -1.324048 13 1 0 -1.490986 2.015470 0.148053 14 1 0 -1.253459 0.985644 -1.327900 15 1 0 1.339974 1.304938 -1.201542 16 1 0 1.082051 2.243463 0.341542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637546 3.7944536 2.4799822 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 229.8705175393 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) = -231.559131971 A.U. after 15 cycles Convg = 0.2819D-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 0.019378876 0.013402019 0.016776327 2 6 -0.032115132 -0.009604024 -0.044117030 3 6 0.013277779 0.012873646 0.018411475 4 6 -0.001596954 0.018942371 0.010102835 5 6 -0.006229018 -0.051413230 0.007869051 6 6 0.011366747 0.013981928 -0.001066319 7 1 0.001715609 -0.001629205 0.002254856 8 1 -0.006798598 0.011964983 -0.016580925 9 1 0.001086977 -0.018473708 0.009103943 10 1 -0.000818720 0.000398240 0.000496872 11 1 0.000287113 0.004618343 -0.002572487 12 1 -0.001450072 0.001579621 -0.000199474 13 1 0.000037986 -0.002644841 0.003066005 14 1 0.000641587 0.001523932 -0.001055927 15 1 0.001878743 -0.000184077 -0.000976134 16 1 -0.000662926 0.004664002 -0.001513070 ------------------------------------------------------------------- Cartesian Forces: Max 0.051413230 RMS 0.013772082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025441908 RMS 0.009953722 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 --- -0.20972 -0.01434 0.00789 0.00968 0.01389 Eigenvalues --- 0.02047 0.02076 0.02208 0.02412 0.02486 Eigenvalues --- 0.02585 0.02642 0.03082 0.03778 0.05207 Eigenvalues --- 0.05633 0.05993 0.06131 0.06289 0.06857 Eigenvalues --- 0.07281 0.07778 0.08023 0.10670 0.11833 Eigenvalues --- 0.14235 0.16622 0.26014 0.34424 0.35254 Eigenvalues --- 0.35434 0.37108 0.37286 0.37388 0.37744 Eigenvalues --- 0.37927 0.38437 0.38572 0.39033 0.39075 Eigenvalues --- 0.42818 0.830211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56807 -0.52288 -0.25429 -0.25217 0.23925 R4 D27 A13 D29 D1 1 0.22724 0.11071 0.10769 0.10750 -0.10689 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06664 -0.25217 0.00099 -0.20972 2 R2 -0.00535 0.00210 0.01690 -0.01434 3 R3 -0.00593 0.00384 -0.01167 0.00789 4 R4 -0.04754 0.22724 -0.01409 0.00968 5 R5 -0.00673 -0.00211 0.00421 0.01389 6 R6 0.58308 -0.52288 0.00352 0.02047 7 R7 -0.00948 -0.00293 0.00002 0.02076 8 R8 -0.00897 -0.00394 -0.00846 0.02208 9 R9 -0.04734 0.23925 0.00119 0.02412 10 R10 -0.00891 -0.00427 -0.00016 0.02486 11 R11 -0.00950 -0.00307 -0.00196 0.02585 12 R12 0.06029 -0.25429 0.00011 0.02642 13 R13 -0.00687 0.00214 -0.00995 0.03082 14 R14 -0.00587 0.00363 -0.01547 0.03778 15 R15 -0.00536 0.00228 -0.00330 0.05207 16 R16 -0.56907 0.56807 0.00047 0.05633 17 A1 -0.03616 0.03322 -0.00067 0.05993 18 A2 -0.01627 0.02377 0.00048 0.06131 19 A3 -0.00955 -0.01062 -0.00338 0.06289 20 A4 -0.01614 0.01117 0.00444 0.06857 21 A5 0.00206 0.00376 0.00494 0.07281 22 A6 0.01271 -0.01461 0.00279 0.07778 23 A7 -0.10269 0.08677 0.00765 0.08023 24 A8 0.02571 -0.02497 -0.00116 0.10670 25 A9 0.00682 -0.02421 0.00013 0.11833 26 A10 -0.03088 -0.01429 0.00488 0.14235 27 A11 -0.01482 0.02446 0.00153 0.16622 28 A12 0.02879 0.00922 -0.00256 0.26014 29 A13 -0.10634 0.10769 0.00261 0.34424 30 A14 -0.01625 0.01646 0.00976 0.35254 31 A15 -0.02845 -0.02141 0.00041 0.35434 32 A16 0.01356 -0.03200 -0.00007 0.37108 33 A17 0.01508 -0.02236 0.00088 0.37286 34 A18 0.03180 0.01201 -0.00231 0.37388 35 A19 -0.01580 0.00288 -0.00020 0.37744 36 A20 0.01395 0.00002 0.00175 0.37927 37 A21 0.00108 -0.00384 -0.00100 0.38437 38 A22 -0.01983 0.03514 0.00003 0.38572 39 A23 -0.02545 0.02062 -0.00041 0.39033 40 A24 -0.01246 -0.01089 0.00052 0.39075 41 A25 0.11737 -0.10102 -0.01165 0.42818 42 A26 0.03035 0.00613 0.08507 0.83021 43 A27 -0.00210 -0.01516 0.000001000.00000 44 A28 0.10876 -0.10107 0.000001000.00000 45 A29 0.00148 -0.02062 0.000001000.00000 46 A30 0.03363 0.01156 0.000001000.00000 47 D1 0.16719 -0.10689 0.000001000.00000 48 D2 0.16707 -0.10370 0.000001000.00000 49 D3 0.00095 0.01324 0.000001000.00000 50 D4 0.00084 0.01643 0.000001000.00000 51 D5 0.07194 -0.06563 0.000001000.00000 52 D6 0.17075 -0.09927 0.000001000.00000 53 D7 -0.00275 0.00728 0.000001000.00000 54 D8 0.06897 -0.06337 0.000001000.00000 55 D9 0.16779 -0.09701 0.000001000.00000 56 D10 -0.00572 0.00954 0.000001000.00000 57 D11 0.00215 -0.00076 0.000001000.00000 58 D12 -0.01333 -0.00397 0.000001000.00000 59 D13 0.00566 0.00624 0.000001000.00000 60 D14 -0.00584 -0.00753 0.000001000.00000 61 D15 -0.02133 -0.01073 0.000001000.00000 62 D16 -0.00234 -0.00053 0.000001000.00000 63 D17 0.01536 0.00461 0.000001000.00000 64 D18 -0.00012 0.00141 0.000001000.00000 65 D19 0.01887 0.01162 0.000001000.00000 66 D20 -0.07313 0.05977 0.000001000.00000 67 D21 -0.07070 0.06372 0.000001000.00000 68 D22 0.00131 -0.01348 0.000001000.00000 69 D23 0.00374 -0.00953 0.000001000.00000 70 D24 -0.17194 0.10004 0.000001000.00000 71 D25 -0.16951 0.10399 0.000001000.00000 72 D26 -0.00308 -0.01243 0.000001000.00000 73 D27 -0.16743 0.11071 0.000001000.00000 74 D28 -0.00306 -0.01564 0.000001000.00000 75 D29 -0.16742 0.10750 0.000001000.00000 76 D30 0.06012 -0.05489 0.000001000.00000 77 D31 0.06001 -0.05171 0.000001000.00000 78 D32 0.00189 0.00767 0.000001000.00000 79 D33 -0.00516 -0.00127 0.000001000.00000 80 D34 -0.00443 0.01276 0.000001000.00000 81 D35 0.00131 -0.00259 0.000001000.00000 82 D36 -0.00575 -0.01154 0.000001000.00000 83 D37 -0.00501 0.00250 0.000001000.00000 84 D38 0.00640 0.01014 0.000001000.00000 85 D39 -0.00066 0.00119 0.000001000.00000 86 D40 0.00007 0.01523 0.000001000.00000 87 D41 -0.06340 0.06399 0.000001000.00000 88 D42 -0.06338 0.06077 0.000001000.00000 RFO step: Lambda0=4.641518472D-06 Lambda=-3.68521607D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.06681852 RMS(Int)= 0.00330319 Iteration 2 RMS(Cart)= 0.00354406 RMS(Int)= 0.00157937 Iteration 3 RMS(Cart)= 0.00002232 RMS(Int)= 0.00157930 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00157930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66050 -0.02005 0.00000 -0.02655 -0.02778 2.63271 R2 2.02897 -0.00053 0.00000 -0.00187 -0.00187 2.02710 R3 2.02566 0.00015 0.00000 0.00363 0.00363 2.02929 R4 2.64434 -0.01510 0.00000 -0.03619 -0.03748 2.60686 R5 2.04938 -0.01230 0.00000 -0.00581 -0.00581 2.04356 R6 4.30089 0.01755 0.00000 -0.10637 -0.10587 4.19502 R7 2.03074 -0.00091 0.00000 -0.00223 -0.00223 2.02851 R8 2.02629 -0.00026 0.00000 0.00324 0.00324 2.02953 R9 2.61910 -0.01567 0.00000 0.01352 0.01490 2.63400 R10 2.03124 -0.00035 0.00000 -0.00280 -0.00280 2.02844 R11 2.02908 -0.00118 0.00000 -0.00040 -0.00040 2.02868 R12 2.60714 -0.00939 0.00000 0.01354 0.01468 2.62181 R13 2.03755 -0.00849 0.00000 0.01144 0.01144 2.04899 R14 2.03036 -0.00013 0.00000 -0.00266 -0.00266 2.02770 R15 2.02840 -0.00059 0.00000 0.00057 0.00057 2.02896 R16 4.29132 0.01737 0.00000 -0.11015 -0.11065 4.18066 A1 2.13604 -0.00135 0.00000 0.01776 0.01642 2.15246 A2 2.05285 -0.00046 0.00000 -0.01619 -0.01488 2.03797 A3 2.01719 0.00081 0.00000 -0.00133 -0.00130 2.01589 A4 1.95872 0.02544 0.00000 0.08784 0.09097 2.04969 A5 2.12111 -0.01420 0.00000 -0.02742 -0.02847 2.09264 A6 2.10321 -0.01296 0.00000 -0.05137 -0.05324 2.04997 A7 1.69654 0.00999 0.00000 -0.04547 -0.04535 1.65118 A8 2.12398 0.00024 0.00000 0.01320 0.01168 2.13566 A9 2.07032 -0.00215 0.00000 -0.00222 -0.00086 2.06946 A10 1.71872 0.00359 0.00000 -0.00452 -0.00470 1.71402 A11 1.65452 -0.01224 0.00000 0.03092 0.03123 1.68575 A12 2.01523 0.00102 0.00000 -0.00233 -0.00244 2.01279 A13 1.55090 0.01300 0.00000 0.11482 0.11909 1.66999 A14 1.80551 -0.01673 0.00000 -0.10145 -0.10310 1.70241 A15 1.71484 0.00471 0.00000 -0.02404 -0.02695 1.68789 A16 2.05715 0.00179 0.00000 0.01527 0.01744 2.07459 A17 2.12585 -0.00394 0.00000 -0.01297 -0.01273 2.11313 A18 2.02857 0.00143 0.00000 0.00083 -0.00198 2.02658 A19 2.09758 0.02232 0.00000 -0.04569 -0.05022 2.04735 A20 2.08188 -0.01327 0.00000 0.01979 0.01818 2.10006 A21 2.05825 -0.01087 0.00000 -0.00794 -0.00842 2.04983 A22 2.07318 0.00002 0.00000 0.02364 0.02494 2.09812 A23 2.11620 -0.00263 0.00000 -0.01967 -0.01932 2.09689 A24 2.02432 0.00185 0.00000 0.00169 -0.00034 2.02398 A25 1.71593 0.00897 0.00000 -0.02180 -0.02152 1.69441 A26 1.70003 0.00565 0.00000 -0.00943 -0.00878 1.69125 A27 1.66147 -0.01314 0.00000 0.03233 0.03167 1.69315 A28 1.53441 0.01442 0.00000 0.09342 0.09736 1.63177 A29 1.80411 -0.01608 0.00000 -0.09477 -0.09683 1.70728 A30 1.72730 0.00295 0.00000 -0.01541 -0.01701 1.71028 D1 -3.06434 -0.00805 0.00000 -0.01081 -0.01107 -3.07541 D2 0.54174 -0.00171 0.00000 -0.01893 -0.01949 0.52225 D3 -0.35301 -0.01048 0.00000 -0.01092 -0.01119 -0.36421 D4 -3.03012 -0.00414 0.00000 -0.01905 -0.01962 -3.04973 D5 -1.38874 0.01938 0.00000 -0.01013 -0.01080 -1.39954 D6 3.06822 0.00826 0.00000 0.02201 0.02221 3.09043 D7 0.34782 0.01045 0.00000 -0.00086 -0.00076 0.34706 D8 1.29372 0.01259 0.00000 0.00454 0.00356 1.29727 D9 -0.53250 0.00147 0.00000 0.03667 0.03657 -0.49594 D10 3.03028 0.00366 0.00000 0.01380 0.01360 3.04387 D11 0.06418 -0.00501 0.00000 -0.05415 -0.05099 0.01319 D12 2.13098 -0.00155 0.00000 -0.01922 -0.02046 2.11052 D13 -2.06490 -0.00339 0.00000 -0.05761 -0.05600 -2.12089 D14 2.22245 -0.00122 0.00000 -0.05350 -0.05105 2.17140 D15 -1.99393 0.00224 0.00000 -0.01857 -0.02052 -2.01445 D16 0.09338 0.00039 0.00000 -0.05696 -0.05606 0.03732 D17 -2.02460 -0.00213 0.00000 -0.05019 -0.04773 -2.07233 D18 0.04221 0.00133 0.00000 -0.01525 -0.01720 0.02501 D19 2.12951 -0.00052 0.00000 -0.05365 -0.05274 2.07678 D20 1.59355 -0.02348 0.00000 -0.15709 -0.15453 1.43902 D21 -1.22215 -0.01508 0.00000 -0.03816 -0.03609 -1.25824 D22 -0.23262 -0.01171 0.00000 -0.10566 -0.10608 -0.33870 D23 -3.04832 -0.00330 0.00000 0.01327 0.01236 -3.03597 D24 -2.96158 -0.01012 0.00000 -0.11472 -0.11343 -3.07502 D25 0.50590 -0.00171 0.00000 0.00421 0.00500 0.51090 D26 0.23046 0.01170 0.00000 0.10226 0.10188 0.33233 D27 2.96455 0.01001 0.00000 0.11875 0.11704 3.08160 D28 3.05048 0.00286 0.00000 -0.00987 -0.00791 3.04257 D29 -0.49861 0.00117 0.00000 0.00661 0.00726 -0.49135 D30 1.39852 -0.02076 0.00000 0.01027 0.00985 1.40837 D31 -1.27858 -0.01442 0.00000 0.00215 0.00142 -1.27715 D32 -0.05398 0.00278 0.00000 0.07853 0.07529 0.02131 D33 -2.13297 0.00059 0.00000 0.03921 0.03982 -2.09315 D34 2.06342 0.00261 0.00000 0.07295 0.07156 2.13498 D35 -2.22504 0.00038 0.00000 0.06813 0.06573 -2.15931 D36 1.97916 -0.00182 0.00000 0.02882 0.03026 2.00942 D37 -0.10764 0.00021 0.00000 0.06256 0.06200 -0.04564 D38 2.02175 0.00111 0.00000 0.06489 0.06251 2.08426 D39 -0.05724 -0.00108 0.00000 0.02557 0.02704 -0.03020 D40 -2.14404 0.00094 0.00000 0.05931 0.05878 -2.08526 D41 -1.58680 0.02208 0.00000 0.15637 0.15382 -1.43298 D42 1.23323 0.01323 0.00000 0.04423 0.04403 1.27726 Item Value Threshold Converged? Maximum Force 0.025442 0.000450 NO RMS Force 0.009954 0.000300 NO Maximum Displacement 0.288886 0.001800 NO RMS Displacement 0.067832 0.001200 NO Predicted change in Energy=-1.792102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856208 1.034707 3.303166 2 6 0 0.516409 1.199620 3.130961 3 6 0 1.135944 0.417990 2.177954 4 6 0 1.258266 -1.380042 3.474142 5 6 0 0.630815 -0.799487 4.575090 6 6 0 -0.756319 -0.772114 4.575858 7 1 0 -1.442077 1.632624 3.973932 8 1 0 1.122782 1.561671 3.949905 9 1 0 1.145775 -0.051096 5.167028 10 1 0 -1.309765 -1.432159 3.936016 11 1 0 -1.287488 -0.385942 5.425282 12 1 0 -1.396058 0.590995 2.487787 13 1 0 2.180163 0.512227 1.947726 14 1 0 0.533922 -0.026297 1.407491 15 1 0 0.694560 -2.044329 2.847121 16 1 0 2.325718 -1.488270 3.438075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393171 0.000000 3 C 2.369622 1.379490 0.000000 4 C 3.214225 2.706064 2.219907 0.000000 5 C 2.682032 2.468811 2.735629 1.393853 0.000000 6 C 2.212312 2.755957 3.278254 2.375270 1.387404 7 H 1.072696 2.175720 3.368541 4.076494 3.251682 8 H 2.147641 1.081406 2.109026 2.983016 2.491577 9 H 2.942938 2.471025 3.025675 2.155137 1.084280 10 H 2.586821 3.302921 3.534873 2.609756 2.138817 11 H 2.589908 3.321439 4.130916 3.357982 2.138628 12 H 1.073853 2.107517 2.556748 3.450119 3.224669 13 H 3.365969 2.154213 1.073442 2.600100 3.320258 14 H 2.579103 2.115072 1.073980 2.574558 3.262039 15 H 3.477545 3.261213 2.589521 1.073404 2.130627 16 H 4.063037 3.254639 2.576295 1.073531 2.154049 6 7 8 9 10 6 C 0.000000 7 H 2.572031 0.000000 8 H 3.060946 2.565953 0.000000 9 H 2.118327 3.309890 2.020628 0.000000 10 H 1.073014 3.067873 3.857525 3.074476 0.000000 11 H 1.073681 2.490969 3.432103 2.469733 1.820160 12 H 2.574368 1.815416 3.069944 3.748537 2.489572 13 H 4.144820 4.299002 2.495618 3.428002 4.462458 14 H 3.501359 3.639122 3.054876 3.809082 3.430608 15 H 2.590774 4.399421 3.795095 3.091689 2.361729 16 H 3.362497 4.921728 3.318308 2.539098 3.669855 11 12 13 14 15 11 H 0.000000 12 H 3.097591 0.000000 13 H 4.992465 3.617627 0.000000 14 H 4.426006 2.296282 1.814379 0.000000 15 H 3.650435 3.383008 3.090615 2.484108 0.000000 16 H 4.268417 4.367838 2.498863 3.077527 1.821841 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 -0.750360 -1.415581 -0.203051 2 6 0 -1.207332 -0.299692 0.494727 3 6 0 -1.387442 0.866735 -0.219417 4 6 0 0.762209 1.420503 -0.201418 5 6 0 1.188225 0.297151 0.505277 6 6 0 1.393400 -0.869311 -0.217327 7 1 0 -0.633767 -2.383474 0.244459 8 1 0 -1.013745 -0.210353 1.554907 9 1 0 0.965199 0.197901 1.561720 10 1 0 1.526706 -0.829008 -1.281266 11 1 0 1.774177 -1.746284 0.271262 12 1 0 -0.893485 -1.412490 -1.267319 13 1 0 -1.779531 1.760002 0.228489 14 1 0 -1.489798 0.804929 -1.286720 15 1 0 0.908877 1.450414 -1.264334 16 1 0 0.643168 2.369537 0.286058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5498179 3.8829265 2.5072743 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 230.7324800893 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) = -231.573129124 A.U. after 14 cycles Convg = 0.7742D-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 0.013325585 0.001336732 0.007194841 2 6 -0.018712461 0.009014616 -0.026067641 3 6 0.003816826 0.000591315 0.009352517 4 6 0.005355346 0.016678783 0.017513662 5 6 -0.012608811 -0.040597731 -0.010569345 6 6 0.012205364 0.016996425 0.005756546 7 1 0.003369759 0.000633259 0.001557390 8 1 -0.005874656 0.013198468 -0.011600341 9 1 0.000564394 -0.019432851 0.004530489 10 1 0.001040497 -0.002215741 0.001301653 11 1 -0.000889820 0.001532798 -0.001496069 12 1 -0.002723615 0.001594566 0.000128203 13 1 0.000089426 -0.000386484 0.003370804 14 1 0.000764103 0.001290126 -0.001662425 15 1 0.000623353 -0.001631108 0.001289408 16 1 -0.000345290 0.001396829 -0.000599692 ------------------------------------------------------------------- Cartesian Forces: Max 0.040597731 RMS 0.010458803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019309498 RMS 0.007879104 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 --- -0.20955 0.00522 0.00638 0.00900 0.01689 Eigenvalues --- 0.02073 0.02129 0.02188 0.02417 0.02488 Eigenvalues --- 0.02559 0.02643 0.03645 0.04124 0.05247 Eigenvalues --- 0.05608 0.05991 0.06207 0.06281 0.06897 Eigenvalues --- 0.07221 0.07804 0.08070 0.10580 0.11655 Eigenvalues --- 0.14706 0.17020 0.25956 0.34452 0.35179 Eigenvalues --- 0.35481 0.37106 0.37288 0.37474 0.37744 Eigenvalues --- 0.38024 0.38475 0.38575 0.39038 0.39074 Eigenvalues --- 0.42719 0.831121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.57359 -0.52401 -0.25404 -0.25231 0.23840 R4 D27 D1 D29 A13 1 0.22812 0.10660 -0.10599 0.10586 0.10305 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06491 -0.25231 -0.00065 -0.20955 2 R2 -0.00536 0.00212 -0.01826 0.00522 3 R3 -0.00587 0.00377 -0.00038 0.00638 4 R4 -0.04637 0.22812 0.00543 0.00900 5 R5 -0.00680 -0.00204 -0.00451 0.01689 6 R6 0.58374 -0.52401 0.00092 0.02073 7 R7 -0.00949 -0.00290 -0.00686 0.02129 8 R8 -0.00892 -0.00400 -0.00156 0.02188 9 R9 -0.04833 0.23840 0.00080 0.02417 10 R10 -0.00893 -0.00419 0.00028 0.02488 11 R11 -0.00949 -0.00307 -0.00139 0.02559 12 R12 0.06183 -0.25404 -0.00028 0.02643 13 R13 -0.00674 0.00184 -0.01216 0.03645 14 R14 -0.00589 0.00367 -0.00663 0.04124 15 R15 -0.00534 0.00226 -0.00267 0.05247 16 R16 -0.57154 0.57359 0.00032 0.05608 17 A1 -0.03347 0.03183 -0.00041 0.05991 18 A2 -0.01828 0.02474 -0.00052 0.06207 19 A3 -0.01001 -0.01054 0.00239 0.06281 20 A4 -0.01472 0.00981 0.00187 0.06897 21 A5 0.00182 0.00345 0.00362 0.07221 22 A6 0.01177 -0.01309 0.00072 0.07804 23 A7 -0.10160 0.08510 -0.00517 0.08070 24 A8 0.02144 -0.02377 0.00016 0.10580 25 A9 0.00716 -0.02333 -0.00019 0.11655 26 A10 -0.03144 -0.01210 0.00198 0.14706 27 A11 -0.01426 0.02232 -0.00543 0.17020 28 A12 0.02875 0.00980 -0.00299 0.25956 29 A13 -0.10556 0.10305 -0.00022 0.34452 30 A14 -0.01330 0.01684 0.00656 0.35179 31 A15 -0.03104 -0.01709 0.00258 0.35481 32 A16 0.01063 -0.03025 0.00037 0.37106 33 A17 0.01994 -0.02243 -0.00026 0.37288 34 A18 0.02913 0.01142 0.00240 0.37474 35 A19 -0.01660 0.00401 0.00020 0.37744 36 A20 0.01306 0.00015 0.00324 0.38024 37 A21 0.00192 -0.00449 -0.00197 0.38475 38 A22 -0.01570 0.03213 0.00111 0.38575 39 A23 -0.03009 0.02156 0.00072 0.39038 40 A24 -0.00988 -0.01109 0.00062 0.39074 41 A25 0.11586 -0.09845 -0.00917 0.42719 42 A26 0.03010 0.00470 0.06766 0.83112 43 A27 -0.00107 -0.01537 0.000001000.00000 44 A28 0.11143 -0.09965 0.000001000.00000 45 A29 -0.00364 -0.01708 0.000001000.00000 46 A30 0.03646 0.00754 0.000001000.00000 47 D1 0.16775 -0.10599 0.000001000.00000 48 D2 0.16746 -0.10301 0.000001000.00000 49 D3 0.00140 0.01368 0.000001000.00000 50 D4 0.00111 0.01667 0.000001000.00000 51 D5 0.06983 -0.06149 0.000001000.00000 52 D6 0.17075 -0.09838 0.000001000.00000 53 D7 -0.00297 0.00836 0.000001000.00000 54 D8 0.06769 -0.06020 0.000001000.00000 55 D9 0.16861 -0.09709 0.000001000.00000 56 D10 -0.00511 0.00964 0.000001000.00000 57 D11 0.00037 0.00199 0.000001000.00000 58 D12 -0.01354 -0.00410 0.000001000.00000 59 D13 0.00720 0.00745 0.000001000.00000 60 D14 -0.00669 -0.00549 0.000001000.00000 61 D15 -0.02060 -0.01157 0.000001000.00000 62 D16 0.00015 -0.00003 0.000001000.00000 63 D17 0.01343 0.00708 0.000001000.00000 64 D18 -0.00048 0.00099 0.000001000.00000 65 D19 0.02027 0.01253 0.000001000.00000 66 D20 -0.07236 0.06050 0.000001000.00000 67 D21 -0.06868 0.06242 0.000001000.00000 68 D22 0.00245 -0.01269 0.000001000.00000 69 D23 0.00613 -0.01077 0.000001000.00000 70 D24 -0.17181 0.10059 0.000001000.00000 71 D25 -0.16812 0.10251 0.000001000.00000 72 D26 -0.00002 -0.01562 0.000001000.00000 73 D27 -0.16510 0.10660 0.000001000.00000 74 D28 -0.00053 -0.01636 0.000001000.00000 75 D29 -0.16561 0.10586 0.000001000.00000 76 D30 0.05857 -0.05139 0.000001000.00000 77 D31 0.05829 -0.04840 0.000001000.00000 78 D32 0.00087 0.00818 0.000001000.00000 79 D33 -0.00453 -0.00232 0.000001000.00000 80 D34 -0.00181 0.01138 0.000001000.00000 81 D35 0.00123 -0.00277 0.000001000.00000 82 D36 -0.00417 -0.01327 0.000001000.00000 83 D37 -0.00145 0.00042 0.000001000.00000 84 D38 0.00572 0.01016 0.000001000.00000 85 D39 0.00033 -0.00034 0.000001000.00000 86 D40 0.00305 0.01335 0.000001000.00000 87 D41 -0.06046 0.05903 0.000001000.00000 88 D42 -0.06097 0.05829 0.000001000.00000 RFO step: Lambda0=2.043683046D-06 Lambda=-2.37550149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.05883014 RMS(Int)= 0.00271092 Iteration 2 RMS(Cart)= 0.00364512 RMS(Int)= 0.00071803 Iteration 3 RMS(Cart)= 0.00001423 RMS(Int)= 0.00071795 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 -0.01288 0.00000 -0.01267 -0.01317 2.61954 R2 2.02710 -0.00051 0.00000 0.00107 0.00107 2.02817 R3 2.02929 0.00061 0.00000 0.00218 0.00218 2.03146 R4 2.60686 -0.00430 0.00000 0.02090 0.02025 2.62711 R5 2.04356 -0.00766 0.00000 0.00558 0.00558 2.04914 R6 4.19502 0.01729 0.00000 -0.17493 -0.17510 4.01992 R7 2.02851 -0.00067 0.00000 -0.00021 -0.00021 2.02830 R8 2.02953 0.00023 0.00000 0.00170 0.00170 2.03123 R9 2.63400 -0.01771 0.00000 -0.01238 -0.01179 2.62221 R10 2.02844 -0.00007 0.00000 0.00162 0.00162 2.03006 R11 2.02868 -0.00046 0.00000 0.00026 0.00026 2.02894 R12 2.62181 -0.00941 0.00000 0.00174 0.00229 2.62411 R13 2.04899 -0.01067 0.00000 -0.00138 -0.00138 2.04762 R14 2.02770 0.00005 0.00000 0.00201 0.00201 2.02971 R15 2.02896 -0.00019 0.00000 -0.00019 -0.00019 2.02877 R16 4.18066 0.01548 0.00000 -0.16077 -0.16060 4.02007 A1 2.15246 -0.00477 0.00000 -0.02805 -0.02944 2.12302 A2 2.03797 0.00278 0.00000 0.01035 0.01079 2.04876 A3 2.01589 0.00073 0.00000 -0.00007 -0.00016 2.01574 A4 2.04969 0.01156 0.00000 -0.02331 -0.02307 2.02662 A5 2.09264 -0.00866 0.00000 -0.01819 -0.01939 2.07325 A6 2.04997 -0.00456 0.00000 0.01197 0.01031 2.06027 A7 1.65118 0.01027 0.00000 0.07785 0.07776 1.72894 A8 2.13566 -0.00203 0.00000 -0.01465 -0.01602 2.11964 A9 2.06946 -0.00053 0.00000 -0.01284 -0.01273 2.05673 A10 1.71402 0.00300 0.00000 -0.00607 -0.00554 1.70848 A11 1.68575 -0.01075 0.00000 -0.01967 -0.01940 1.66635 A12 2.01279 0.00130 0.00000 0.00626 0.00572 2.01851 A13 1.66999 0.00781 0.00000 0.06569 0.06700 1.73699 A14 1.70241 -0.01195 0.00000 -0.03816 -0.03824 1.66417 A15 1.68789 0.00657 0.00000 0.01152 0.01035 1.69824 A16 2.07459 -0.00006 0.00000 -0.00989 -0.00995 2.06464 A17 2.11313 -0.00159 0.00000 0.00041 -0.00072 2.11241 A18 2.02658 0.00051 0.00000 -0.00680 -0.00683 2.01975 A19 2.04735 0.01546 0.00000 -0.02940 -0.03140 2.01595 A20 2.10006 -0.01080 0.00000 -0.01947 -0.02019 2.07987 A21 2.04983 -0.00628 0.00000 0.01120 0.00955 2.05938 A22 2.09812 -0.00314 0.00000 -0.02451 -0.02460 2.07351 A23 2.09689 0.00069 0.00000 0.01139 0.01069 2.10758 A24 2.02398 0.00097 0.00000 -0.00494 -0.00566 2.01833 A25 1.69441 0.00690 0.00000 0.03859 0.03880 1.73321 A26 1.69125 0.00701 0.00000 0.02368 0.02428 1.71554 A27 1.69315 -0.01177 0.00000 -0.02190 -0.02204 1.67110 A28 1.63177 0.01186 0.00000 0.09982 0.10119 1.73297 A29 1.70728 -0.01110 0.00000 -0.03965 -0.03905 1.66823 A30 1.71028 0.00272 0.00000 -0.01551 -0.01776 1.69253 D1 -3.07541 -0.00631 0.00000 -0.05937 -0.05949 -3.13490 D2 0.52225 -0.00134 0.00000 0.00714 0.00637 0.52862 D3 -0.36421 -0.00936 0.00000 -0.10596 -0.10574 -0.46995 D4 -3.04973 -0.00439 0.00000 -0.03946 -0.03988 -3.08962 D5 -1.39954 0.01633 0.00000 0.09102 0.09144 -1.30810 D6 3.09043 0.00631 0.00000 0.04965 0.05038 3.14081 D7 0.34706 0.00967 0.00000 0.11023 0.11035 0.45742 D8 1.29727 0.01025 0.00000 0.01845 0.01831 1.31558 D9 -0.49594 0.00023 0.00000 -0.02292 -0.02275 -0.51869 D10 3.04387 0.00359 0.00000 0.03766 0.03723 3.08110 D11 0.01319 -0.00029 0.00000 -0.01286 -0.01173 0.00146 D12 2.11052 -0.00100 0.00000 -0.01648 -0.01646 2.09407 D13 -2.12089 -0.00150 0.00000 -0.02875 -0.02900 -2.14989 D14 2.17140 0.00053 0.00000 -0.01143 -0.01025 2.16115 D15 -2.01445 -0.00018 0.00000 -0.01506 -0.01498 -2.02943 D16 0.03732 -0.00068 0.00000 -0.02733 -0.02752 0.00980 D17 -2.07233 0.00011 0.00000 -0.01055 -0.00954 -2.08187 D18 0.02501 -0.00060 0.00000 -0.01417 -0.01427 0.01074 D19 2.07678 -0.00110 0.00000 -0.02644 -0.02681 2.04997 D20 1.43902 -0.01931 0.00000 -0.13464 -0.13373 1.30529 D21 -1.25824 -0.01398 0.00000 -0.04561 -0.04620 -1.30444 D22 -0.33870 -0.00996 0.00000 -0.12651 -0.12579 -0.46449 D23 -3.03597 -0.00463 0.00000 -0.03748 -0.03826 -3.07422 D24 -3.07502 -0.00690 0.00000 -0.07917 -0.07803 3.13014 D25 0.51090 -0.00157 0.00000 0.00987 0.00950 0.52040 D26 0.33233 0.01034 0.00000 0.13045 0.13010 0.46243 D27 3.08160 0.00624 0.00000 0.07653 0.07566 -3.12593 D28 3.04257 0.00378 0.00000 0.03645 0.03612 3.07869 D29 -0.49135 -0.00032 0.00000 -0.01747 -0.01833 -0.50968 D30 1.40837 -0.01845 0.00000 -0.10777 -0.10702 1.30135 D31 -1.27715 -0.01348 0.00000 -0.04127 -0.04116 -1.31831 D32 0.02131 -0.00367 0.00000 -0.00752 -0.00839 0.01292 D33 -2.09315 -0.00109 0.00000 0.00392 0.00411 -2.08903 D34 2.13498 -0.00016 0.00000 0.02174 0.02161 2.15659 D35 -2.15931 -0.00201 0.00000 0.00686 0.00575 -2.15356 D36 2.00942 0.00057 0.00000 0.01830 0.01825 2.02767 D37 -0.04564 0.00150 0.00000 0.03612 0.03575 -0.00990 D38 2.08426 -0.00183 0.00000 0.00655 0.00577 2.09002 D39 -0.03020 0.00075 0.00000 0.01799 0.01827 -0.01193 D40 -2.08526 0.00168 0.00000 0.03582 0.03577 -2.04949 D41 -1.43298 0.01671 0.00000 0.12075 0.12076 -1.31222 D42 1.27726 0.01015 0.00000 0.02676 0.02677 1.30403 Item Value Threshold Converged? Maximum Force 0.019309 0.000450 NO RMS Force 0.007879 0.000300 NO Maximum Displacement 0.210871 0.001800 NO RMS Displacement 0.058746 0.001200 NO Predicted change in Energy=-1.332928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860052 1.007977 3.316082 2 6 0 0.491255 1.235242 3.106609 3 6 0 1.126278 0.374049 2.219044 4 6 0 1.257193 -1.348935 3.459761 5 6 0 0.649970 -0.853798 4.605005 6 6 0 -0.731305 -0.725939 4.541839 7 1 0 -1.438396 1.623262 3.978527 8 1 0 1.079552 1.663445 3.910585 9 1 0 1.196394 -0.162685 5.235773 10 1 0 -1.280315 -1.365513 3.876123 11 1 0 -1.285408 -0.337746 5.375416 12 1 0 -1.411304 0.537733 2.521961 13 1 0 2.170978 0.472901 1.993507 14 1 0 0.528054 -0.092931 1.457844 15 1 0 0.681240 -1.983112 2.811582 16 1 0 2.322306 -1.473855 3.407874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386203 0.000000 3 C 2.356027 1.390208 0.000000 4 C 3.171498 2.718335 2.127249 0.000000 5 C 2.721708 2.575746 2.725305 1.387612 0.000000 6 C 2.127327 2.720436 3.171114 2.348008 1.388617 7 H 1.073262 2.152755 3.351696 4.045895 3.299935 8 H 2.131933 1.084357 2.127448 3.051103 2.646369 9 H 3.047069 2.642870 3.064906 2.136611 1.083552 10 H 2.474615 3.239527 3.400540 2.571493 2.125822 11 H 2.496549 3.283034 4.035538 3.340219 2.146050 12 H 1.075005 2.109043 2.560835 3.399980 3.244115 13 H 3.350023 2.154444 1.073329 2.510775 3.300533 14 H 2.567466 2.117504 1.074881 2.473229 3.240124 15 H 3.402457 3.237428 2.470905 1.074262 2.119598 16 H 4.036746 3.283705 2.501709 1.073668 2.148092 6 7 8 9 10 6 C 0.000000 7 H 2.517150 0.000000 8 H 3.063795 2.519185 0.000000 9 H 2.124811 3.422337 2.259320 0.000000 10 H 1.074078 2.994703 3.839888 3.070754 0.000000 11 H 1.073581 2.412521 3.426884 2.491885 1.817749 12 H 2.477736 1.816781 3.065920 3.828244 2.339500 13 H 4.044065 4.276823 2.506750 3.444717 4.339980 14 H 3.390827 3.628510 3.066748 3.837224 3.276848 15 H 2.563115 4.342874 3.829339 3.075068 2.315680 16 H 3.342124 4.905166 3.411716 2.515563 3.634538 11 12 13 14 15 11 H 0.000000 12 H 2.987394 0.000000 13 H 4.903169 3.621631 0.000000 14 H 4.323882 2.300259 1.818323 0.000000 15 H 3.626042 3.288964 2.986732 2.329991 0.000000 16 H 4.263516 4.332571 2.411058 2.988128 1.818791 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 -1.060139 -1.180395 -0.202072 2 6 0 -1.285872 -0.003055 0.493969 3 6 0 -1.066201 1.175612 -0.209714 4 6 0 1.061041 1.177356 -0.204586 5 6 0 1.289869 0.001782 0.496221 6 6 0 1.067134 -1.170626 -0.213784 7 1 0 -1.208027 -2.140907 0.253382 8 1 0 -1.130170 0.007241 1.567039 9 1 0 1.129049 -0.014134 1.567653 10 1 0 1.165661 -1.154637 -1.283214 11 1 0 1.204461 -2.128517 0.251147 12 1 0 -1.173804 -1.152613 -1.270690 13 1 0 -1.215406 2.135903 0.245932 14 1 0 -1.166151 1.147617 -1.279571 15 1 0 1.163795 1.161023 -1.273797 16 1 0 1.195598 2.134976 0.261913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6005755 3.9556863 2.5502740 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 231.9657820477 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) = -231.584878439 A.U. after 15 cycles Convg = 0.7246D-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 0.005438927 0.006128094 0.007027277 2 6 -0.008366053 -0.007257767 -0.018865480 3 6 0.005416486 0.006736496 0.010076513 4 6 0.010811499 0.008173999 0.008370132 5 6 -0.015386428 -0.016757641 -0.013811881 6 6 0.005965892 0.010088312 0.011505954 7 1 0.001006965 0.000303789 0.000500902 8 1 -0.004821875 0.008858042 -0.012344761 9 1 -0.001073564 -0.015499021 0.003934309 10 1 -0.000209140 -0.001852758 0.002411157 11 1 -0.000109764 -0.001072651 0.000463171 12 1 -0.001920543 0.002456061 0.000381940 13 1 -0.000138723 0.000870531 0.000430895 14 1 0.001866268 0.002024483 -0.002052483 15 1 0.001711526 -0.002419410 0.001485828 16 1 -0.000191474 -0.000780561 0.000486526 ------------------------------------------------------------------- Cartesian Forces: Max 0.018865480 RMS 0.007303922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018019125 RMS 0.005680823 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 --- -0.20921 0.00647 0.00863 0.01282 0.01627 Eigenvalues --- 0.02034 0.02067 0.02266 0.02396 0.02479 Eigenvalues --- 0.02538 0.02620 0.03946 0.04289 0.05215 Eigenvalues --- 0.05535 0.05969 0.06195 0.06401 0.06784 Eigenvalues --- 0.07173 0.07786 0.08054 0.10146 0.11363 Eigenvalues --- 0.14463 0.16899 0.25743 0.34445 0.35031 Eigenvalues --- 0.35496 0.37105 0.37284 0.37472 0.37747 Eigenvalues --- 0.38036 0.38479 0.38578 0.39037 0.39077 Eigenvalues --- 0.42803 0.818391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.57741 -0.52939 -0.25435 -0.25086 0.23724 R4 D27 D29 D1 D25 1 0.22855 0.10565 0.10445 -0.10307 0.10081 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06326 -0.25086 0.00008 -0.20921 2 R2 -0.00537 0.00213 0.00004 0.00647 3 R3 -0.00586 0.00376 0.00338 0.00863 4 R4 -0.04729 0.22855 -0.01276 0.01282 5 R5 -0.00673 -0.00207 0.00243 0.01627 6 R6 0.58164 -0.52939 0.00255 0.02034 7 R7 -0.00952 -0.00289 -0.00067 0.02067 8 R8 -0.00892 -0.00398 0.00134 0.02266 9 R9 -0.04742 0.23724 0.00000 0.02396 10 R10 -0.00893 -0.00417 0.00009 0.02479 11 R11 -0.00951 -0.00305 0.00083 0.02538 12 R12 0.06307 -0.25435 -0.00024 0.02620 13 R13 -0.00675 0.00183 0.00218 0.03946 14 R14 -0.00588 0.00365 -0.00820 0.04289 15 R15 -0.00536 0.00226 -0.00118 0.05215 16 R16 -0.57473 0.57741 0.00015 0.05535 17 A1 -0.03865 0.03404 -0.00019 0.05969 18 A2 -0.01919 0.02538 0.00022 0.06195 19 A3 -0.01145 -0.00867 -0.00075 0.06401 20 A4 -0.01584 0.01069 0.00070 0.06784 21 A5 0.00178 0.00194 0.00169 0.07173 22 A6 0.01171 -0.01231 0.00195 0.07786 23 A7 -0.10114 0.08177 -0.00173 0.08054 24 A8 0.02636 -0.02558 0.00000 0.10146 25 A9 0.01063 -0.02587 0.00133 0.11363 26 A10 -0.03215 -0.00798 0.00207 0.14463 27 A11 -0.01560 0.02358 0.00469 0.16899 28 A12 0.03018 0.00795 0.00010 0.25743 29 A13 -0.10121 0.09676 0.00202 0.34445 30 A14 -0.01518 0.01835 0.00535 0.35031 31 A15 -0.03252 -0.01237 -0.00374 0.35496 32 A16 0.01123 -0.03063 -0.00047 0.37105 33 A17 0.02541 -0.02455 0.00065 0.37284 34 A18 0.02987 0.00951 -0.00037 0.37472 35 A19 -0.01528 0.00292 -0.00114 0.37747 36 A20 0.01158 0.00130 -0.00115 0.38036 37 A21 0.00125 -0.00510 0.00034 0.38479 38 A22 -0.01809 0.03409 -0.00092 0.38578 39 A23 -0.03599 0.02396 0.00002 0.39037 40 A24 -0.01039 -0.00964 -0.00080 0.39077 41 A25 0.11537 -0.09217 0.00534 0.42803 42 A26 0.03327 -0.00106 0.04958 0.81839 43 A27 -0.00142 -0.01580 0.000001000.00000 44 A28 0.11517 -0.09630 0.000001000.00000 45 A29 -0.00315 -0.01941 0.000001000.00000 46 A30 0.03424 0.00524 0.000001000.00000 47 D1 0.16433 -0.10307 0.000001000.00000 48 D2 0.16549 -0.10003 0.000001000.00000 49 D3 -0.00026 0.01297 0.000001000.00000 50 D4 0.00090 0.01601 0.000001000.00000 51 D5 0.07243 -0.05912 0.000001000.00000 52 D6 0.17129 -0.09626 0.000001000.00000 53 D7 -0.00049 0.00797 0.000001000.00000 54 D8 0.06829 -0.05778 0.000001000.00000 55 D9 0.16714 -0.09493 0.000001000.00000 56 D10 -0.00463 0.00931 0.000001000.00000 57 D11 -0.00010 0.00274 0.000001000.00000 58 D12 -0.01294 -0.00462 0.000001000.00000 59 D13 0.00918 0.00650 0.000001000.00000 60 D14 -0.00922 -0.00402 0.000001000.00000 61 D15 -0.02205 -0.01138 0.000001000.00000 62 D16 0.00007 -0.00026 0.000001000.00000 63 D17 0.01282 0.00753 0.000001000.00000 64 D18 -0.00001 0.00016 0.000001000.00000 65 D19 0.02211 0.01128 0.000001000.00000 66 D20 -0.07317 0.05630 0.000001000.00000 67 D21 -0.06861 0.05953 0.000001000.00000 68 D22 0.00045 -0.01301 0.000001000.00000 69 D23 0.00501 -0.00977 0.000001000.00000 70 D24 -0.17155 0.09757 0.000001000.00000 71 D25 -0.16699 0.10081 0.000001000.00000 72 D26 0.00098 -0.01397 0.000001000.00000 73 D27 -0.16399 0.10565 0.000001000.00000 74 D28 -0.00015 -0.01517 0.000001000.00000 75 D29 -0.16512 0.10445 0.000001000.00000 76 D30 0.05769 -0.05021 0.000001000.00000 77 D31 0.05885 -0.04717 0.000001000.00000 78 D32 0.00090 0.00741 0.000001000.00000 79 D33 -0.00373 -0.00289 0.000001000.00000 80 D34 0.00162 0.00968 0.000001000.00000 81 D35 -0.00139 -0.00166 0.000001000.00000 82 D36 -0.00602 -0.01196 0.000001000.00000 83 D37 -0.00067 0.00060 0.000001000.00000 84 D38 0.00448 0.01083 0.000001000.00000 85 D39 -0.00015 0.00053 0.000001000.00000 86 D40 0.00520 0.01310 0.000001000.00000 87 D41 -0.05880 0.05660 0.000001000.00000 88 D42 -0.05993 0.05540 0.000001000.00000 RFO step: Lambda0=2.755631763D-08 Lambda=-1.23005371D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.05340473 RMS(Int)= 0.00255405 Iteration 2 RMS(Cart)= 0.00325198 RMS(Int)= 0.00127623 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00127622 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61954 -0.00221 0.00000 0.01305 0.01357 2.63311 R2 2.02817 -0.00006 0.00000 0.00052 0.00052 2.02869 R3 2.03146 -0.00037 0.00000 0.00064 0.00064 2.03211 R4 2.62711 -0.00566 0.00000 -0.01738 -0.01772 2.60939 R5 2.04914 -0.00827 0.00000 -0.00877 -0.00877 2.04037 R6 4.01992 0.01248 0.00000 -0.17683 -0.17683 3.84309 R7 2.02830 -0.00015 0.00000 0.00081 0.00081 2.02911 R8 2.03123 -0.00046 0.00000 0.00101 0.00101 2.03225 R9 2.62221 -0.00333 0.00000 0.02222 0.02253 2.64474 R10 2.03006 -0.00039 0.00000 0.00208 0.00208 2.03214 R11 2.02894 -0.00012 0.00000 0.00046 0.00046 2.02939 R12 2.62411 -0.00401 0.00000 0.00061 0.00009 2.62419 R13 2.04762 -0.00814 0.00000 0.00429 0.00429 2.05190 R14 2.02971 -0.00028 0.00000 0.00214 0.00214 2.03185 R15 2.02877 0.00003 0.00000 0.00133 0.00133 2.03010 R16 4.02007 0.01256 0.00000 -0.16516 -0.16514 3.85493 A1 2.12302 -0.00210 0.00000 -0.01584 -0.01640 2.10662 A2 2.04876 0.00121 0.00000 -0.00073 -0.00148 2.04728 A3 2.01574 -0.00017 0.00000 -0.01152 -0.01199 2.00375 A4 2.02662 0.01622 0.00000 0.04105 0.04059 2.06721 A5 2.07325 -0.00864 0.00000 -0.02676 -0.02669 2.04656 A6 2.06027 -0.00737 0.00000 -0.03407 -0.03449 2.02579 A7 1.72894 0.00428 0.00000 0.02822 0.02479 1.75373 A8 2.11964 -0.00192 0.00000 -0.01532 -0.01531 2.10433 A9 2.05673 0.00062 0.00000 -0.00265 -0.00389 2.05284 A10 1.70848 0.00491 0.00000 0.00066 0.00228 1.71077 A11 1.66635 -0.00632 0.00000 0.04316 0.04406 1.71041 A12 2.01851 -0.00013 0.00000 -0.01353 -0.01456 2.00396 A13 1.73699 0.00292 0.00000 0.08321 0.08069 1.81768 A14 1.66417 -0.00575 0.00000 0.00984 0.01117 1.67534 A15 1.69824 0.00568 0.00000 0.03092 0.03234 1.73058 A16 2.06464 -0.00012 0.00000 -0.03245 -0.03472 2.02992 A17 2.11241 -0.00089 0.00000 -0.00915 -0.01322 2.09919 A18 2.01975 -0.00037 0.00000 -0.01383 -0.01611 2.00364 A19 2.01595 0.01802 0.00000 0.03435 0.03158 2.04753 A20 2.07987 -0.00996 0.00000 -0.02274 -0.02153 2.05834 A21 2.05938 -0.00765 0.00000 -0.02758 -0.02688 2.03250 A22 2.07351 -0.00058 0.00000 -0.02391 -0.02565 2.04786 A23 2.10758 -0.00063 0.00000 -0.00916 -0.01096 2.09662 A24 2.01833 -0.00022 0.00000 -0.01224 -0.01430 2.00402 A25 1.73321 0.00379 0.00000 0.05896 0.05668 1.78989 A26 1.71554 0.00459 0.00000 -0.01707 -0.01510 1.70044 A27 1.67110 -0.00646 0.00000 0.01849 0.01810 1.68920 A28 1.73297 0.00323 0.00000 0.04741 0.04385 1.77682 A29 1.66823 -0.00601 0.00000 0.01304 0.01484 1.68307 A30 1.69253 0.00584 0.00000 0.04345 0.04476 1.73729 D1 -3.13490 -0.00322 0.00000 -0.06887 -0.07034 3.07795 D2 0.52862 -0.00158 0.00000 -0.02057 -0.02116 0.50747 D3 -0.46995 -0.00569 0.00000 -0.13737 -0.13784 -0.60779 D4 -3.08962 -0.00405 0.00000 -0.08907 -0.08866 3.10491 D5 -1.30810 0.01127 0.00000 0.08419 0.08465 -1.22345 D6 3.14081 0.00303 0.00000 0.06935 0.07051 -3.07186 D7 0.45742 0.00653 0.00000 0.14970 0.14935 0.60676 D8 1.31558 0.00918 0.00000 0.03830 0.03810 1.35368 D9 -0.51869 0.00094 0.00000 0.02346 0.02396 -0.49472 D10 3.08110 0.00444 0.00000 0.10381 0.10280 -3.09928 D11 0.00146 0.00066 0.00000 0.02207 0.02277 0.02423 D12 2.09407 -0.00028 0.00000 0.00795 0.00844 2.10251 D13 -2.14989 -0.00079 0.00000 0.00094 0.00019 -2.14970 D14 2.16115 0.00122 0.00000 0.01390 0.01431 2.17546 D15 -2.02943 0.00027 0.00000 -0.00022 -0.00002 -2.02945 D16 0.00980 -0.00023 0.00000 -0.00723 -0.00828 0.00152 D17 -2.08187 0.00066 0.00000 0.00894 0.00929 -2.07257 D18 0.01074 -0.00028 0.00000 -0.00517 -0.00504 0.00570 D19 2.04997 -0.00079 0.00000 -0.01219 -0.01329 2.03668 D20 1.30529 -0.01100 0.00000 -0.12157 -0.12359 1.18170 D21 -1.30444 -0.00972 0.00000 -0.08333 -0.08442 -1.38886 D22 -0.46449 -0.00595 0.00000 -0.17251 -0.17176 -0.63624 D23 -3.07422 -0.00467 0.00000 -0.13427 -0.13258 3.07638 D24 3.13014 -0.00247 0.00000 -0.03174 -0.03379 3.09634 D25 0.52040 -0.00118 0.00000 0.00650 0.00538 0.52578 D26 0.46243 0.00638 0.00000 0.16277 0.16183 0.62426 D27 -3.12593 0.00273 0.00000 0.04544 0.04687 -3.07906 D28 3.07869 0.00425 0.00000 0.12624 0.12459 -3.07991 D29 -0.50968 0.00060 0.00000 0.00891 0.00963 -0.50005 D30 1.30135 -0.01071 0.00000 -0.08301 -0.08451 1.21684 D31 -1.31831 -0.00907 0.00000 -0.03471 -0.03533 -1.35364 D32 0.01292 -0.00118 0.00000 0.01552 0.01376 0.02668 D33 -2.08903 0.00023 0.00000 0.02711 0.02636 -2.06268 D34 2.15659 0.00058 0.00000 0.02975 0.02934 2.18593 D35 -2.15356 -0.00141 0.00000 0.02034 0.01927 -2.13430 D36 2.02767 0.00000 0.00000 0.03193 0.03187 2.05953 D37 -0.00990 0.00034 0.00000 0.03457 0.03485 0.02495 D38 2.09002 -0.00071 0.00000 0.03140 0.03069 2.12072 D39 -0.01193 0.00070 0.00000 0.04299 0.04329 0.03136 D40 -2.04949 0.00104 0.00000 0.04563 0.04628 -2.00322 D41 -1.31222 0.01168 0.00000 0.12593 0.12654 -1.18568 D42 1.30403 0.00956 0.00000 0.08940 0.08930 1.39334 Item Value Threshold Converged? Maximum Force 0.018019 0.000450 NO RMS Force 0.005681 0.000300 NO Maximum Displacement 0.195483 0.001800 NO RMS Displacement 0.053388 0.001200 NO Predicted change in Energy=-8.264555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861127 0.974301 3.344805 2 6 0 0.477420 1.221578 3.047042 3 6 0 1.140179 0.339713 2.216528 4 6 0 1.271135 -1.285657 3.431786 5 6 0 0.618255 -0.889347 4.604554 6 6 0 -0.752809 -0.681431 4.531471 7 1 0 -1.394920 1.602946 4.032081 8 1 0 1.075395 1.693042 3.812508 9 1 0 1.165310 -0.266130 5.305510 10 1 0 -1.316745 -1.329877 3.885275 11 1 0 -1.290029 -0.321183 5.389200 12 1 0 -1.465846 0.536537 2.570828 13 1 0 2.187932 0.461321 2.015581 14 1 0 0.577482 -0.113806 1.420151 15 1 0 0.728149 -1.952539 2.786152 16 1 0 2.336658 -1.419372 3.424059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393383 0.000000 3 C 2.383471 1.380829 0.000000 4 C 3.108298 2.657864 2.033675 0.000000 5 C 2.692346 2.627105 2.735994 1.399535 0.000000 6 C 2.039941 2.708955 3.159921 2.381333 1.388664 7 H 1.073535 2.149745 3.364330 3.976460 3.254554 8 H 2.117889 1.079718 2.093525 3.009304 2.739534 9 H 3.080500 2.790545 3.147934 2.135761 1.085821 10 H 2.410173 3.229796 3.407158 2.627685 2.110843 11 H 2.458005 3.315071 4.050746 3.364705 2.140100 12 H 1.075344 2.114792 2.637353 3.398927 3.242324 13 H 3.365523 2.137230 1.073757 2.428598 3.315263 14 H 2.637777 2.107140 1.075418 2.429211 3.277736 15 H 3.377023 3.194674 2.397637 1.075364 2.109275 16 H 3.995220 3.251696 2.446238 1.073909 2.151141 6 7 8 9 10 6 C 0.000000 7 H 2.424886 0.000000 8 H 3.081779 2.481690 0.000000 9 H 2.109690 3.416115 2.464852 0.000000 10 H 1.075210 2.937535 3.855602 3.051102 0.000000 11 H 1.074282 2.356915 3.484005 2.457381 1.811068 12 H 2.415780 1.810393 3.055680 3.878884 2.287685 13 H 4.035287 4.266897 2.446185 3.521161 4.357397 14 H 3.431062 3.695915 3.039077 3.932526 3.338227 15 H 2.618223 4.324492 3.803189 3.063046 2.403616 16 H 3.363886 4.840328 3.380651 2.498376 3.683488 11 12 13 14 15 11 H 0.000000 12 H 2.951241 0.000000 13 H 4.908139 3.696491 0.000000 14 H 4.391350 2.433555 1.810762 0.000000 15 H 3.675626 3.324978 2.924289 2.295560 0.000000 16 H 4.268567 4.360347 2.354345 2.968981 1.810661 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 0.300993 1.531559 -0.176897 2 6 0 1.140454 0.624038 0.465931 3 6 0 1.492277 -0.532708 -0.201038 4 6 0 -0.285109 -1.520951 -0.190599 5 6 0 -1.162932 -0.639231 0.450255 6 6 0 -1.480521 0.538469 -0.213483 7 1 0 -0.042342 2.413919 0.329105 8 1 0 1.054238 0.545314 1.539318 9 1 0 -1.133326 -0.590483 1.534577 10 1 0 -1.571090 0.492918 -1.283903 11 1 0 -2.103895 1.273567 0.260984 12 1 0 0.410250 1.635723 -1.241593 13 1 0 2.084685 -1.284761 0.285196 14 1 0 1.624209 -0.473273 -1.266676 15 1 0 -0.379079 -1.594156 -1.259345 16 1 0 0.025377 -2.425831 0.297326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734297 4.0816279 2.5589593 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 232.7806951155 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) = -231.592087136 A.U. after 15 cycles Convg = 0.5028D-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 0.006767563 0.010071032 -0.001977952 2 6 -0.012342660 0.000592073 -0.001129226 3 6 0.003579748 0.003053636 -0.001657088 4 6 -0.000531317 -0.004824814 0.015856097 5 6 -0.000067408 -0.003292626 -0.010237351 6 6 0.005809868 -0.004798555 0.007408004 7 1 0.001058702 0.002810486 -0.001579236 8 1 -0.003262724 0.008277537 -0.006562950 9 1 -0.001046237 -0.012198238 0.000390940 10 1 -0.001733776 0.000657531 0.000305741 11 1 0.000435624 -0.000583460 0.000314859 12 1 -0.001422094 0.000421256 0.000437028 13 1 -0.000414462 0.002530965 -0.000863227 14 1 0.001328658 -0.001373968 -0.000535436 15 1 0.001834558 -0.000783213 -0.001550258 16 1 0.000005957 -0.000559643 0.001380054 ------------------------------------------------------------------- Cartesian Forces: Max 0.015856097 RMS 0.004878703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015183029 RMS 0.004200025 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 --- -0.20871 0.00641 0.00890 0.01491 0.01772 Eigenvalues --- 0.01990 0.02062 0.02286 0.02399 0.02523 Eigenvalues --- 0.02581 0.02712 0.03863 0.04100 0.05191 Eigenvalues --- 0.05465 0.05927 0.06172 0.06365 0.06703 Eigenvalues --- 0.07097 0.07733 0.08148 0.10074 0.11280 Eigenvalues --- 0.14250 0.16945 0.25619 0.34454 0.34827 Eigenvalues --- 0.35604 0.37105 0.37281 0.37482 0.37747 Eigenvalues --- 0.38062 0.38484 0.38581 0.39037 0.39076 Eigenvalues --- 0.42589 0.796311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.57877 -0.53893 -0.25314 -0.25027 0.23812 R4 D1 D27 D29 D2 1 0.22677 -0.10220 0.10219 0.10135 -0.09789 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06302 -0.25027 0.00183 -0.20871 2 R2 -0.00537 0.00217 -0.00032 0.00641 3 R3 -0.00586 0.00375 0.00034 0.00890 4 R4 -0.04543 0.22677 -0.00483 0.01491 5 R5 -0.00684 -0.00210 -0.00533 0.01772 6 R6 0.58188 -0.53893 -0.00034 0.01990 7 R7 -0.00954 -0.00285 -0.00061 0.02062 8 R8 -0.00893 -0.00392 -0.00026 0.02286 9 R9 -0.04806 0.23812 0.00038 0.02399 10 R10 -0.00893 -0.00407 0.00046 0.02523 11 R11 -0.00953 -0.00303 -0.00028 0.02581 12 R12 0.06210 -0.25314 0.00095 0.02712 13 R13 -0.00669 0.00193 -0.00228 0.03863 14 R14 -0.00587 0.00371 -0.00367 0.04100 15 R15 -0.00535 0.00229 -0.00102 0.05191 16 R16 -0.58076 0.57877 -0.00001 0.05465 17 A1 -0.04190 0.03457 -0.00017 0.05927 18 A2 -0.02473 0.02982 0.00019 0.06172 19 A3 -0.01371 -0.00710 -0.00028 0.06365 20 A4 -0.01390 0.01065 0.00017 0.06703 21 A5 0.00219 0.00022 0.00178 0.07097 22 A6 0.00880 -0.01121 -0.00045 0.07733 23 A7 -0.09868 0.07701 0.00295 0.08148 24 A8 0.02870 -0.02684 0.00004 0.10074 25 A9 0.01649 -0.03007 -0.00281 0.11280 26 A10 -0.03658 -0.00185 -0.00168 0.14250 27 A11 -0.01340 0.02375 -0.01006 0.16945 28 A12 0.03318 0.00530 -0.00324 0.25619 29 A13 -0.10196 0.09768 -0.00193 0.34454 30 A14 -0.01385 0.01842 0.00499 0.34827 31 A15 -0.03458 -0.00686 0.00649 0.35604 32 A16 0.01755 -0.03678 0.00111 0.37105 33 A17 0.03603 -0.03111 -0.00078 0.37281 34 A18 0.03419 0.00510 -0.00228 0.37482 35 A19 -0.01560 0.00348 0.00058 0.37747 36 A20 0.00880 0.00308 0.00392 0.38062 37 A21 0.00329 -0.00759 -0.00157 0.38484 38 A22 -0.02294 0.03691 0.00204 0.38581 39 A23 -0.04572 0.02955 -0.00056 0.39037 40 A24 -0.01458 -0.00626 0.00035 0.39076 41 A25 0.11776 -0.08832 0.00001 0.42589 42 A26 0.03573 -0.00588 0.03522 0.79631 43 A27 -0.00379 -0.01415 0.000001000.00000 44 A28 0.11635 -0.09226 0.000001000.00000 45 A29 -0.00450 -0.01808 0.000001000.00000 46 A30 0.03878 0.00043 0.000001000.00000 47 D1 0.16089 -0.10220 0.000001000.00000 48 D2 0.16320 -0.09789 0.000001000.00000 49 D3 -0.00292 0.00956 0.000001000.00000 50 D4 -0.00061 0.01387 0.000001000.00000 51 D5 0.06988 -0.05165 0.000001000.00000 52 D6 0.16982 -0.09108 0.000001000.00000 53 D7 0.00132 0.01181 0.000001000.00000 54 D8 0.06559 -0.05236 0.000001000.00000 55 D9 0.16553 -0.09179 0.000001000.00000 56 D10 -0.00297 0.01111 0.000001000.00000 57 D11 -0.00083 0.00387 0.000001000.00000 58 D12 -0.01349 -0.00345 0.000001000.00000 59 D13 0.01177 0.00474 0.000001000.00000 60 D14 -0.01055 -0.00278 0.000001000.00000 61 D15 -0.02321 -0.01010 0.000001000.00000 62 D16 0.00205 -0.00191 0.000001000.00000 63 D17 0.01241 0.00770 0.000001000.00000 64 D18 -0.00025 0.00038 0.000001000.00000 65 D19 0.02502 0.00857 0.000001000.00000 66 D20 -0.07038 0.04723 0.000001000.00000 67 D21 -0.06515 0.05156 0.000001000.00000 68 D22 -0.00233 -0.01637 0.000001000.00000 69 D23 0.00290 -0.01205 0.000001000.00000 70 D24 -0.16892 0.09320 0.000001000.00000 71 D25 -0.16369 0.09752 0.000001000.00000 72 D26 0.00415 -0.01040 0.000001000.00000 73 D27 -0.15856 0.10219 0.000001000.00000 74 D28 0.00093 -0.01123 0.000001000.00000 75 D29 -0.16178 0.10135 0.000001000.00000 76 D30 0.05319 -0.04852 0.000001000.00000 77 D31 0.05550 -0.04421 0.000001000.00000 78 D32 0.00050 0.00790 0.000001000.00000 79 D33 -0.00298 -0.00242 0.000001000.00000 80 D34 0.00507 0.00838 0.000001000.00000 81 D35 -0.00344 0.00005 0.000001000.00000 82 D36 -0.00692 -0.01027 0.000001000.00000 83 D37 0.00113 0.00053 0.000001000.00000 84 D38 0.00439 0.01138 0.000001000.00000 85 D39 0.00090 0.00106 0.000001000.00000 86 D40 0.00896 0.01187 0.000001000.00000 87 D41 -0.05056 0.05207 0.000001000.00000 88 D42 -0.05378 0.05124 0.000001000.00000 RFO step: Lambda0=1.598411159D-05 Lambda=-5.54066043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04681611 RMS(Int)= 0.00146412 Iteration 2 RMS(Cart)= 0.00167577 RMS(Int)= 0.00059363 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00059363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 -0.00756 0.00000 -0.01250 -0.01306 2.62005 R2 2.02869 0.00011 0.00000 0.00343 0.00343 2.03212 R3 2.03211 0.00031 0.00000 0.00071 0.00071 2.03281 R4 2.60939 0.00541 0.00000 0.04047 0.04064 2.65003 R5 2.04037 -0.00285 0.00000 0.01523 0.01523 2.05560 R6 3.84309 0.01455 0.00000 -0.07675 -0.07694 3.76614 R7 2.02911 0.00004 0.00000 0.00212 0.00212 2.03123 R8 2.03225 0.00028 0.00000 0.00046 0.00046 2.03271 R9 2.64474 -0.00869 0.00000 -0.02094 -0.02118 2.62356 R10 2.03214 0.00049 0.00000 0.00130 0.00130 2.03345 R11 2.02939 0.00007 0.00000 0.00200 0.00200 2.03139 R12 2.62419 -0.00088 0.00000 0.01911 0.01978 2.64397 R13 2.05190 -0.00728 0.00000 -0.00765 -0.00765 2.04426 R14 2.03185 0.00033 0.00000 0.00155 0.00155 2.03340 R15 2.03010 -0.00016 0.00000 0.00017 0.00017 2.03027 R16 3.85493 0.01518 0.00000 -0.07957 -0.07939 3.77554 A1 2.10662 -0.00355 0.00000 -0.03672 -0.03777 2.06885 A2 2.04728 0.00249 0.00000 0.00773 0.00696 2.05423 A3 2.00375 -0.00012 0.00000 -0.01332 -0.01473 1.98902 A4 2.06721 0.00350 0.00000 -0.01541 -0.01558 2.05163 A5 2.04656 -0.00253 0.00000 0.00750 0.00717 2.05373 A6 2.02579 -0.00081 0.00000 0.00487 0.00527 2.03106 A7 1.75373 0.00514 0.00000 0.06619 0.06616 1.81990 A8 2.10433 -0.00188 0.00000 -0.03342 -0.03612 2.06820 A9 2.05284 0.00044 0.00000 0.00967 0.01008 2.06292 A10 1.71077 0.00349 0.00000 0.03464 0.03596 1.74672 A11 1.71041 -0.00636 0.00000 -0.03644 -0.03706 1.67335 A12 2.00396 0.00009 0.00000 -0.01117 -0.01131 1.99264 A13 1.81768 0.00051 0.00000 0.01404 0.01337 1.83105 A14 1.67534 -0.00547 0.00000 -0.00472 -0.00443 1.67090 A15 1.73058 0.00549 0.00000 0.00232 0.00223 1.73281 A16 2.02992 0.00246 0.00000 0.01954 0.01918 2.04910 A17 2.09919 -0.00242 0.00000 -0.00193 -0.00148 2.09771 A18 2.00364 -0.00048 0.00000 -0.02538 -0.02542 1.97822 A19 2.04753 0.00524 0.00000 -0.01776 -0.01792 2.02961 A20 2.05834 -0.00331 0.00000 0.00063 0.00038 2.05872 A21 2.03250 -0.00144 0.00000 0.00451 0.00462 2.03711 A22 2.04786 -0.00033 0.00000 0.00160 0.00158 2.04944 A23 2.09662 -0.00058 0.00000 -0.00397 -0.00448 2.09214 A24 2.00402 0.00000 0.00000 -0.01731 -0.01765 1.98638 A25 1.78989 0.00080 0.00000 0.01288 0.01215 1.80204 A26 1.70044 0.00742 0.00000 0.06469 0.06519 1.76563 A27 1.68920 -0.00617 0.00000 0.00319 0.00391 1.69311 A28 1.77682 0.00489 0.00000 0.06870 0.06916 1.84597 A29 1.68307 -0.00499 0.00000 -0.01741 -0.01819 1.66488 A30 1.73729 0.00144 0.00000 -0.01830 -0.01861 1.71868 D1 3.07795 -0.00102 0.00000 -0.01799 -0.01859 3.05936 D2 0.50747 -0.00101 0.00000 -0.01420 -0.01475 0.49272 D3 -0.60779 -0.00335 0.00000 -0.10574 -0.10514 -0.71293 D4 3.10491 -0.00334 0.00000 -0.10195 -0.10129 3.00362 D5 -1.22345 0.00673 0.00000 0.05879 0.05898 -1.16448 D6 -3.07186 -0.00026 0.00000 -0.01543 -0.01417 -3.08603 D7 0.60676 0.00243 0.00000 0.05822 0.05869 0.66545 D8 1.35368 0.00616 0.00000 0.05599 0.05591 1.40960 D9 -0.49472 -0.00084 0.00000 -0.01823 -0.01723 -0.51196 D10 -3.09928 0.00186 0.00000 0.05542 0.05562 -3.04366 D11 0.02423 -0.00098 0.00000 -0.00314 -0.00341 0.02083 D12 2.10251 -0.00013 0.00000 0.01966 0.01903 2.12154 D13 -2.14970 -0.00081 0.00000 -0.00717 -0.00777 -2.15747 D14 2.17546 -0.00038 0.00000 -0.00843 -0.00711 2.16835 D15 -2.02945 0.00047 0.00000 0.01436 0.01533 -2.01413 D16 0.00152 -0.00021 0.00000 -0.01247 -0.01147 -0.00995 D17 -2.07257 -0.00095 0.00000 -0.02041 -0.01992 -2.09249 D18 0.00570 -0.00009 0.00000 0.00239 0.00251 0.00821 D19 2.03668 -0.00078 0.00000 -0.02445 -0.02429 2.01239 D20 1.18170 -0.00770 0.00000 -0.07809 -0.07756 1.10414 D21 -1.38886 -0.00813 0.00000 -0.05702 -0.05667 -1.44554 D22 -0.63624 -0.00249 0.00000 -0.08809 -0.08781 -0.72405 D23 3.07638 -0.00291 0.00000 -0.06702 -0.06692 3.00946 D24 3.09634 -0.00161 0.00000 -0.06614 -0.06592 3.03042 D25 0.52578 -0.00204 0.00000 -0.04507 -0.04503 0.48075 D26 0.62426 0.00193 0.00000 0.06428 0.06462 0.68888 D27 -3.07906 0.00020 0.00000 0.02143 0.02141 -3.05765 D28 -3.07991 0.00169 0.00000 0.04239 0.04273 -3.03718 D29 -0.50005 -0.00004 0.00000 -0.00045 -0.00048 -0.50052 D30 1.21684 -0.00926 0.00000 -0.09155 -0.09059 1.12626 D31 -1.35364 -0.00926 0.00000 -0.08776 -0.08675 -1.44038 D32 0.02668 -0.00216 0.00000 0.00139 0.00203 0.02871 D33 -2.06268 -0.00150 0.00000 -0.01210 -0.01151 -2.07419 D34 2.18593 -0.00058 0.00000 0.01392 0.01436 2.20029 D35 -2.13430 -0.00124 0.00000 0.01372 0.01378 -2.12051 D36 2.05953 -0.00058 0.00000 0.00023 0.00024 2.05977 D37 0.02495 0.00033 0.00000 0.02626 0.02611 0.05106 D38 2.12072 -0.00132 0.00000 0.01403 0.01406 2.13478 D39 0.03136 -0.00066 0.00000 0.00054 0.00051 0.03187 D40 -2.00322 0.00025 0.00000 0.02656 0.02639 -1.97683 D41 -1.18568 0.00507 0.00000 0.04416 0.04438 -1.14129 D42 1.39334 0.00483 0.00000 0.02227 0.02249 1.41583 Item Value Threshold Converged? Maximum Force 0.015183 0.000450 NO RMS Force 0.004200 0.000300 NO Maximum Displacement 0.195513 0.001800 NO RMS Displacement 0.046797 0.001200 NO Predicted change in Energy=-3.139153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873803 0.973836 3.362590 2 6 0 0.445886 1.247551 3.037317 3 6 0 1.129704 0.306029 2.254715 4 6 0 1.279620 -1.295234 3.431729 5 6 0 0.632921 -0.936711 4.606760 6 6 0 -0.734852 -0.661375 4.502105 7 1 0 -1.389666 1.645885 4.024871 8 1 0 1.041655 1.796503 3.763246 9 1 0 1.189384 -0.365920 5.338046 10 1 0 -1.318187 -1.288421 3.850663 11 1 0 -1.275770 -0.303803 5.358739 12 1 0 -1.499312 0.548174 2.597922 13 1 0 2.168268 0.477385 2.037016 14 1 0 0.589916 -0.187302 1.465851 15 1 0 0.763501 -1.965919 2.767129 16 1 0 2.347176 -1.420582 3.418833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386471 0.000000 3 C 2.384826 1.402333 0.000000 4 C 3.129007 2.704889 1.992957 0.000000 5 C 2.732831 2.696133 2.706162 1.388328 0.000000 6 C 1.997928 2.680250 3.076232 2.367610 1.399130 7 H 1.075351 2.122071 3.357960 4.015854 3.331554 8 H 2.122801 1.087779 2.122483 3.118552 2.889470 9 H 3.155014 2.906790 3.156265 2.122690 1.081773 10 H 2.356586 3.194470 3.328888 2.631378 2.121839 11 H 2.403861 3.280213 3.974062 3.350570 2.146892 12 H 1.075717 2.113289 2.662358 3.437419 3.284316 13 H 3.355265 2.135499 1.074881 2.424273 3.310671 14 H 2.662392 2.132850 1.075664 2.359635 3.229360 15 H 3.417235 3.240411 2.357630 1.076053 2.112004 16 H 4.013864 3.298392 2.412176 1.074967 2.141021 6 7 8 9 10 6 C 0.000000 7 H 2.445400 0.000000 8 H 3.121387 2.449991 0.000000 9 H 2.118673 3.524668 2.679159 0.000000 10 H 1.076030 2.940341 3.885003 3.057977 0.000000 11 H 1.074371 2.365049 3.511032 2.466023 1.801545 12 H 2.381873 1.803656 3.061506 3.946256 2.230527 13 H 3.975115 4.239794 2.447284 3.544881 4.308451 14 H 3.346429 3.718588 3.068807 3.922392 3.246636 15 H 2.637620 4.388983 3.901979 3.057938 2.442637 16 H 3.353918 4.871805 3.488931 2.477130 3.693078 11 12 13 14 15 11 H 0.000000 12 H 2.897922 0.000000 13 H 4.848247 3.710899 0.000000 14 H 4.318441 2.487445 1.805335 0.000000 15 H 3.692926 3.386682 2.911386 2.210641 0.000000 16 H 4.258658 4.398337 2.354507 2.902254 1.797258 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 -1.390533 -0.729719 -0.178432 2 6 0 -1.240770 0.496823 0.450429 3 6 0 -0.469234 1.469847 -0.201103 4 6 0 1.379434 0.725604 -0.180933 5 6 0 1.261069 -0.508115 0.444674 6 6 0 0.469005 -1.459808 -0.206847 7 1 0 -1.913706 -1.512733 0.340759 8 1 0 -1.213530 0.506984 1.537820 9 1 0 1.256800 -0.529947 1.526218 10 1 0 0.540150 -1.513505 -1.279179 11 1 0 0.274659 -2.406298 0.262898 12 1 0 -1.547963 -0.730119 -1.242567 13 1 0 -0.299916 2.407668 0.296083 14 1 0 -0.545533 1.546213 -1.271336 15 1 0 1.508335 0.728859 -1.249232 16 1 0 1.886877 1.535089 0.311805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947012 4.0810372 2.5568379 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 232.8255565958 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) = -231.594381610 A.U. after 14 cycles Convg = 0.9257D-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 0.000315559 0.014853688 -0.001608029 2 6 0.007075919 -0.013796046 -0.006935852 3 6 0.001515960 0.018450221 0.001115997 4 6 0.008841974 -0.008450722 0.004501912 5 6 -0.014277930 0.007326311 -0.007005079 6 6 0.003612754 -0.008372960 0.013888759 7 1 -0.000743569 -0.000598387 0.000189925 8 1 -0.005819765 0.002235365 -0.009648239 9 1 -0.000795717 -0.008602894 0.000955412 10 1 0.000121226 -0.000285410 0.000380867 11 1 0.000796557 -0.002109573 0.001989922 12 1 -0.000033236 -0.001397883 0.000903535 13 1 0.000075414 0.000075742 -0.000955587 14 1 -0.000492406 0.001614303 -0.000384389 15 1 -0.000238092 0.000522414 -0.000182706 16 1 0.000045352 -0.001464169 0.002793550 ------------------------------------------------------------------- Cartesian Forces: Max 0.018450221 RMS 0.006196521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013649697 RMS 0.003707293 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 --- -0.20822 0.00461 0.00648 0.01206 0.01627 Eigenvalues --- 0.02028 0.02050 0.02280 0.02386 0.02494 Eigenvalues --- 0.02553 0.02873 0.03882 0.04289 0.05188 Eigenvalues --- 0.05405 0.05897 0.06159 0.06416 0.06642 Eigenvalues --- 0.07336 0.07836 0.08134 0.09970 0.12023 Eigenvalues --- 0.14065 0.17164 0.25483 0.34507 0.34701 Eigenvalues --- 0.36112 0.37115 0.37282 0.37512 0.37749 Eigenvalues --- 0.38195 0.38504 0.38625 0.39037 0.39077 Eigenvalues --- 0.42568 0.783561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.57964 -0.54423 -0.25247 -0.24945 0.23527 R4 D27 D29 D1 D25 1 0.22910 0.10177 0.09989 -0.09835 0.09610 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06181 -0.24945 0.00042 -0.20822 2 R2 -0.00532 0.00223 -0.00455 0.00461 3 R3 -0.00585 0.00375 0.00041 0.00648 4 R4 -0.04653 0.22910 0.00240 0.01206 5 R5 -0.00666 -0.00137 -0.00069 0.01627 6 R6 0.58317 -0.54423 0.00018 0.02028 7 R7 -0.00948 -0.00286 0.00016 0.02050 8 R8 -0.00890 -0.00389 -0.00004 0.02280 9 R9 -0.04597 0.23527 0.00017 0.02386 10 R10 -0.00889 -0.00405 0.00021 0.02494 11 R11 -0.00948 -0.00300 -0.00012 0.02553 12 R12 0.06301 -0.25247 -0.00116 0.02873 13 R13 -0.00679 0.00197 -0.00038 0.03882 14 R14 -0.00584 0.00370 0.00002 0.04289 15 R15 -0.00534 0.00227 0.00003 0.05188 16 R16 -0.58161 0.57964 -0.00003 0.05405 17 A1 -0.04955 0.03806 -0.00044 0.05897 18 A2 -0.02768 0.03183 -0.00026 0.06159 19 A3 -0.01723 -0.00405 0.00131 0.06416 20 A4 -0.01742 0.01267 -0.00044 0.06642 21 A5 0.00493 -0.00143 -0.00223 0.07336 22 A6 0.00929 -0.01119 0.00309 0.07836 23 A7 -0.10125 0.07869 -0.00054 0.08134 24 A8 0.03643 -0.03166 0.00024 0.09970 25 A9 0.01868 -0.03136 0.00763 0.12023 26 A10 -0.03715 0.00103 -0.00034 0.14065 27 A11 -0.01140 0.02177 0.00478 0.17164 28 A12 0.03467 0.00308 0.00055 0.25483 29 A13 -0.09927 0.09189 0.00384 0.34507 30 A14 -0.01252 0.01800 0.00091 0.34701 31 A15 -0.03580 -0.00386 -0.00869 0.36112 32 A16 0.01905 -0.03710 -0.00144 0.37115 33 A17 0.03581 -0.03008 0.00087 0.37282 34 A18 0.03402 0.00416 0.00219 0.37512 35 A19 -0.01143 -0.00041 -0.00056 0.37749 36 A20 0.00658 0.00537 0.00474 0.38195 37 A21 0.00217 -0.00721 0.00196 0.38504 38 A22 -0.02539 0.03899 -0.00353 0.38625 39 A23 -0.04932 0.03101 0.00049 0.39037 40 A24 -0.01515 -0.00562 -0.00084 0.39077 41 A25 0.11638 -0.08488 0.00652 0.42568 42 A26 0.04090 -0.00968 0.03001 0.78356 43 A27 -0.00414 -0.01312 0.000001000.00000 44 A28 0.11853 -0.09020 0.000001000.00000 45 A29 -0.00516 -0.01829 0.000001000.00000 46 A30 0.03775 -0.00156 0.000001000.00000 47 D1 0.15721 -0.09835 0.000001000.00000 48 D2 0.15981 -0.09476 0.000001000.00000 49 D3 -0.00355 0.00805 0.000001000.00000 50 D4 -0.00095 0.01165 0.000001000.00000 51 D5 0.06986 -0.05021 0.000001000.00000 52 D6 0.16644 -0.08942 0.000001000.00000 53 D7 0.00070 0.01225 0.000001000.00000 54 D8 0.06602 -0.05069 0.000001000.00000 55 D9 0.16260 -0.08990 0.000001000.00000 56 D10 -0.00314 0.01177 0.000001000.00000 57 D11 -0.00064 0.00399 0.000001000.00000 58 D12 -0.01189 -0.00407 0.000001000.00000 59 D13 0.01365 0.00358 0.000001000.00000 60 D14 -0.01441 -0.00067 0.000001000.00000 61 D15 -0.02566 -0.00872 0.000001000.00000 62 D16 -0.00012 -0.00107 0.000001000.00000 63 D17 0.01122 0.00812 0.000001000.00000 64 D18 -0.00004 0.00007 0.000001000.00000 65 D19 0.02550 0.00772 0.000001000.00000 66 D20 -0.06918 0.04363 0.000001000.00000 67 D21 -0.06532 0.04990 0.000001000.00000 68 D22 -0.00183 -0.01839 0.000001000.00000 69 D23 0.00203 -0.01212 0.000001000.00000 70 D24 -0.16780 0.08983 0.000001000.00000 71 D25 -0.16394 0.09610 0.000001000.00000 72 D26 0.00387 -0.00918 0.000001000.00000 73 D27 -0.15847 0.10177 0.000001000.00000 74 D28 0.00166 -0.01106 0.000001000.00000 75 D29 -0.16068 0.09989 0.000001000.00000 76 D30 0.05166 -0.04696 0.000001000.00000 77 D31 0.05425 -0.04337 0.000001000.00000 78 D32 0.00169 0.00645 0.000001000.00000 79 D33 -0.00172 -0.00359 0.000001000.00000 80 D34 0.00833 0.00627 0.000001000.00000 81 D35 -0.00597 0.00165 0.000001000.00000 82 D36 -0.00938 -0.00838 0.000001000.00000 83 D37 0.00068 0.00147 0.000001000.00000 84 D38 0.00364 0.01183 0.000001000.00000 85 D39 0.00023 0.00180 0.000001000.00000 86 D40 0.01028 0.01165 0.000001000.00000 87 D41 -0.05151 0.05130 0.000001000.00000 88 D42 -0.05372 0.04942 0.000001000.00000 RFO step: Lambda0=8.514911263D-07 Lambda=-5.00006709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05618419 RMS(Int)= 0.00174463 Iteration 2 RMS(Cart)= 0.00200893 RMS(Int)= 0.00072178 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00072178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62005 0.00334 0.00000 0.04177 0.04227 2.66232 R2 2.03212 0.00010 0.00000 0.00174 0.00174 2.03386 R3 2.03281 -0.00007 0.00000 0.00074 0.00074 2.03355 R4 2.65003 -0.00964 0.00000 -0.04108 -0.04150 2.60852 R5 2.05560 -0.00850 0.00000 -0.01040 -0.01040 2.04521 R6 3.76614 0.01362 0.00000 -0.03295 -0.03292 3.73323 R7 2.03123 0.00028 0.00000 0.00284 0.00284 2.03407 R8 2.03271 -0.00021 0.00000 0.00201 0.00201 2.03472 R9 2.62356 0.00411 0.00000 0.04229 0.04267 2.66623 R10 2.03345 -0.00010 0.00000 0.00091 0.00091 2.03436 R11 2.03139 0.00018 0.00000 0.00211 0.00211 2.03350 R12 2.64397 -0.00640 0.00000 -0.03123 -0.03179 2.61218 R13 2.04426 -0.00430 0.00000 0.00267 0.00267 2.04693 R14 2.03340 -0.00013 0.00000 0.00194 0.00194 2.03534 R15 2.03027 0.00048 0.00000 0.00337 0.00337 2.03363 R16 3.77554 0.01365 0.00000 -0.04471 -0.04469 3.73085 A1 2.06885 0.00047 0.00000 -0.02198 -0.02275 2.04611 A2 2.05423 -0.00009 0.00000 -0.00037 -0.00132 2.05291 A3 1.98902 0.00008 0.00000 -0.01628 -0.01671 1.97232 A4 2.05163 0.00888 0.00000 0.01300 0.01189 2.06353 A5 2.05373 -0.00549 0.00000 -0.01465 -0.01417 2.03956 A6 2.03106 -0.00221 0.00000 0.01652 0.01652 2.04758 A7 1.81990 -0.00076 0.00000 -0.01167 -0.01307 1.80683 A8 2.06820 -0.00036 0.00000 0.00100 0.00133 2.06953 A9 2.06292 -0.00012 0.00000 -0.02385 -0.02467 2.03825 A10 1.74672 0.00417 0.00000 0.02618 0.02628 1.77300 A11 1.67335 -0.00237 0.00000 0.06887 0.06981 1.74316 A12 1.99264 -0.00013 0.00000 -0.02514 -0.02742 1.96522 A13 1.83105 -0.00006 0.00000 0.05839 0.05788 1.88893 A14 1.67090 -0.00205 0.00000 0.01229 0.01200 1.68291 A15 1.73281 0.00358 0.00000 0.01735 0.01879 1.75160 A16 2.04910 -0.00042 0.00000 -0.00885 -0.01002 2.03908 A17 2.09771 -0.00095 0.00000 -0.03260 -0.03457 2.06313 A18 1.97822 0.00050 0.00000 -0.01070 -0.01186 1.96636 A19 2.02961 0.00929 0.00000 0.01229 0.01156 2.04117 A20 2.05872 -0.00548 0.00000 -0.01180 -0.01166 2.04707 A21 2.03711 -0.00195 0.00000 0.01702 0.01684 2.05395 A22 2.04944 0.00064 0.00000 -0.01455 -0.01476 2.03467 A23 2.09214 -0.00128 0.00000 0.00042 0.00078 2.09292 A24 1.98638 -0.00003 0.00000 -0.02364 -0.02536 1.96102 A25 1.80204 0.00179 0.00000 0.06687 0.06640 1.86844 A26 1.76563 0.00085 0.00000 -0.00902 -0.00796 1.75767 A27 1.69311 -0.00359 0.00000 0.00389 0.00301 1.69612 A28 1.84597 -0.00280 0.00000 -0.01645 -0.01793 1.82804 A29 1.66488 -0.00227 0.00000 0.04340 0.04405 1.70893 A30 1.71868 0.00633 0.00000 0.03951 0.03983 1.75851 D1 3.05936 -0.00019 0.00000 -0.03363 -0.03465 3.02471 D2 0.49272 -0.00154 0.00000 -0.06538 -0.06583 0.42689 D3 -0.71293 0.00058 0.00000 -0.10261 -0.10308 -0.81601 D4 3.00362 -0.00077 0.00000 -0.13435 -0.13425 2.86936 D5 -1.16448 0.00586 0.00000 0.05988 0.05940 -1.10508 D6 -3.08603 0.00140 0.00000 0.03501 0.03523 -3.05080 D7 0.66545 0.00249 0.00000 0.12592 0.12495 0.79040 D8 1.40960 0.00606 0.00000 0.08099 0.08065 1.49025 D9 -0.51196 0.00160 0.00000 0.05613 0.05648 -0.45548 D10 -3.04366 0.00268 0.00000 0.14704 0.14620 -2.89746 D11 0.02083 0.00049 0.00000 0.04469 0.04410 0.06493 D12 2.12154 -0.00074 0.00000 0.05564 0.05553 2.17706 D13 -2.15747 -0.00001 0.00000 0.05064 0.04983 -2.10764 D14 2.16835 0.00155 0.00000 0.05235 0.05153 2.21988 D15 -2.01413 0.00033 0.00000 0.06330 0.06296 -1.95117 D16 -0.00995 0.00105 0.00000 0.05830 0.05726 0.04731 D17 -2.09249 0.00167 0.00000 0.04862 0.04876 -2.04373 D18 0.00821 0.00045 0.00000 0.05957 0.06019 0.06840 D19 2.01239 0.00117 0.00000 0.05457 0.05449 2.06688 D20 1.10414 -0.00183 0.00000 -0.04992 -0.05070 1.05344 D21 -1.44554 -0.00437 0.00000 -0.08529 -0.08541 -1.53094 D22 -0.72405 0.00084 0.00000 -0.09641 -0.09651 -0.82056 D23 3.00946 -0.00171 0.00000 -0.13178 -0.13121 2.87825 D24 3.03042 0.00216 0.00000 -0.00234 -0.00395 3.02647 D25 0.48075 -0.00038 0.00000 -0.03771 -0.03865 0.44210 D26 0.68888 0.00103 0.00000 0.08621 0.08564 0.77452 D27 -3.05765 -0.00013 0.00000 0.01192 0.01218 -3.04547 D28 -3.03718 0.00225 0.00000 0.11120 0.11065 -2.92653 D29 -0.50052 0.00109 0.00000 0.03691 0.03720 -0.46333 D30 1.12626 -0.00265 0.00000 -0.05736 -0.05829 1.06797 D31 -1.44038 -0.00401 0.00000 -0.08911 -0.08946 -1.52985 D32 0.02871 0.00048 0.00000 0.04798 0.04741 0.07612 D33 -2.07419 0.00144 0.00000 0.05153 0.05168 -2.02251 D34 2.20029 0.00083 0.00000 0.05985 0.05909 2.25938 D35 -2.12051 -0.00108 0.00000 0.04978 0.04928 -2.07123 D36 2.05977 -0.00012 0.00000 0.05333 0.05355 2.11332 D37 0.05106 -0.00073 0.00000 0.06165 0.06096 0.11202 D38 2.13478 -0.00035 0.00000 0.06783 0.06774 2.20252 D39 0.03187 0.00060 0.00000 0.07137 0.07201 0.10389 D40 -1.97683 0.00000 0.00000 0.07969 0.07942 -1.89741 D41 -1.14129 0.00520 0.00000 0.05019 0.04994 -1.09136 D42 1.41583 0.00642 0.00000 0.07518 0.07495 1.49078 Item Value Threshold Converged? Maximum Force 0.013650 0.000450 NO RMS Force 0.003707 0.000300 NO Maximum Displacement 0.221863 0.001800 NO RMS Displacement 0.056040 0.001200 NO Predicted change in Energy=-3.169673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846700 0.951682 3.387756 2 6 0 0.471215 1.240767 2.982345 3 6 0 1.142226 0.301806 2.225035 4 6 0 1.276671 -1.255564 3.433040 5 6 0 0.584113 -0.951358 4.624039 6 6 0 -0.764544 -0.670396 4.510207 7 1 0 -1.315416 1.641841 4.067719 8 1 0 1.062529 1.858378 3.645841 9 1 0 1.138819 -0.447588 5.406223 10 1 0 -1.340202 -1.320790 3.873294 11 1 0 -1.319859 -0.345907 5.373014 12 1 0 -1.524148 0.567283 2.645254 13 1 0 2.176316 0.478321 1.983995 14 1 0 0.597497 -0.143268 1.409855 15 1 0 0.812497 -1.963926 2.768438 16 1 0 2.345427 -1.371184 3.481478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408839 0.000000 3 C 2.393760 1.380370 0.000000 4 C 3.063118 2.661495 1.975539 0.000000 5 C 2.682756 2.741043 2.763536 1.410906 0.000000 6 C 1.974280 2.741168 3.130968 2.381023 1.382307 7 H 1.076274 2.128602 3.351296 3.939123 3.262267 8 H 2.129286 1.082276 2.109018 3.128542 3.013365 9 H 3.158236 3.028436 3.268266 2.136651 1.083188 10 H 2.375588 3.261379 3.392937 2.654449 2.098353 11 H 2.418443 3.382422 4.048601 3.366444 2.133693 12 H 1.076108 2.132765 2.712308 3.433361 3.265980 13 H 3.366488 2.117875 1.076383 2.432170 3.398371 14 H 2.682670 2.098625 1.076726 2.406607 3.314237 15 H 3.411343 3.229905 2.353200 1.076536 2.126196 16 H 3.948944 3.253320 2.413553 1.076082 2.141010 6 7 8 9 10 6 C 0.000000 7 H 2.417787 0.000000 8 H 3.237286 2.424766 0.000000 9 H 2.115486 3.490069 2.902111 0.000000 10 H 1.077057 2.969107 3.991486 3.042679 0.000000 11 H 1.076153 2.378016 3.676653 2.461005 1.788846 12 H 2.363661 1.794897 3.059248 3.967910 2.259809 13 H 4.043507 4.229406 2.430393 3.693961 4.378601 14 H 3.427127 3.729625 3.036853 4.044329 3.348099 15 H 2.682170 4.383800 3.929677 3.060013 2.503686 16 H 3.349821 4.777423 3.478924 2.452258 3.706739 11 12 13 14 15 11 H 0.000000 12 H 2.883804 0.000000 13 H 4.938425 3.760134 0.000000 14 H 4.407261 2.555871 1.791278 0.000000 15 H 3.734802 3.447043 2.905155 2.281834 0.000000 16 H 4.250108 4.408008 2.385733 2.975678 1.791548 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 -0.317571 1.502195 0.152672 2 6 0 -1.224446 0.594483 -0.429106 3 6 0 -1.447782 -0.607099 0.212567 4 6 0 0.316349 -1.494604 0.158449 5 6 0 1.241010 -0.603363 -0.425803 6 6 0 1.439423 0.604092 0.217203 7 1 0 -0.071004 2.383418 -0.413910 8 1 0 -1.299388 0.602442 -1.508755 9 1 0 1.332768 -0.619845 -1.504972 10 1 0 1.548085 0.567609 1.288143 11 1 0 2.065477 1.355082 -0.232436 12 1 0 -0.410049 1.692766 1.207726 13 1 0 -2.072988 -1.339327 -0.268639 14 1 0 -1.601828 -0.567161 1.277468 15 1 0 0.401934 -1.657257 1.219180 16 1 0 0.065092 -2.391943 -0.379700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6061589 4.0461776 2.5285516 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 232.3470482342 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) = -231.594366338 A.U. after 14 cycles Convg = 0.8980D-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 0.007386966 0.022509844 -0.008029804 2 6 -0.018701243 -0.001815585 0.014008001 3 6 0.006543010 0.008649148 -0.012402535 4 6 0.003537194 -0.013828128 0.018838005 5 6 0.015480493 0.003750036 -0.017092326 6 6 -0.009134604 -0.009168764 0.009969334 7 1 -0.000693995 0.000554854 -0.000912230 8 1 -0.002802669 -0.000119635 -0.004084962 9 1 -0.002188536 -0.005132997 -0.001951707 10 1 -0.000388547 0.003642524 -0.003678954 11 1 0.002020662 -0.000003950 0.001097591 12 1 0.000992498 -0.003879539 0.000674221 13 1 0.000182297 -0.000305595 0.000875285 14 1 -0.000508858 -0.006547752 0.003398548 15 1 -0.001659690 0.002590320 -0.002102274 16 1 -0.000064978 -0.000894781 0.001393808 ------------------------------------------------------------------- Cartesian Forces: Max 0.022509844 RMS 0.007905496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012586057 RMS 0.004008879 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 --- -0.20772 -0.00147 0.00644 0.01329 0.01617 Eigenvalues --- 0.02034 0.02112 0.02343 0.02401 0.02509 Eigenvalues --- 0.02770 0.03140 0.03835 0.04333 0.05313 Eigenvalues --- 0.05385 0.05879 0.06145 0.06408 0.06630 Eigenvalues --- 0.07324 0.07871 0.08363 0.10128 0.13505 Eigenvalues --- 0.13968 0.17134 0.25412 0.34454 0.34647 Eigenvalues --- 0.36970 0.37191 0.37336 0.37552 0.37752 Eigenvalues --- 0.38356 0.38523 0.38966 0.39037 0.39098 Eigenvalues --- 0.42451 0.779531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.58115 -0.54751 -0.25104 -0.24972 0.23707 R4 D27 D29 D1 A13 1 0.22661 0.09896 0.09866 -0.09777 0.09392 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06406 -0.24972 0.00087 -0.20772 2 R2 -0.00530 0.00228 -0.00356 -0.00147 3 R3 -0.00583 0.00372 0.00010 0.00644 4 R4 -0.04433 0.22661 0.00023 0.01329 5 R5 -0.00679 -0.00135 -0.00032 0.01617 6 R6 0.58539 -0.54751 -0.00009 0.02034 7 R7 -0.00944 -0.00280 0.00038 0.02112 8 R8 -0.00887 -0.00387 0.00042 0.02343 9 R9 -0.04728 0.23707 -0.00041 0.02401 10 R10 -0.00887 -0.00401 -0.00016 0.02509 11 R11 -0.00944 -0.00299 0.00074 0.02770 12 R12 0.06039 -0.25104 -0.00490 0.03140 13 R13 -0.00677 0.00203 0.00001 0.03835 14 R14 -0.00581 0.00373 -0.00222 0.04333 15 R15 -0.00530 0.00230 0.00331 0.05313 16 R16 -0.58262 0.58115 0.00200 0.05385 17 A1 -0.05413 0.03987 -0.00115 0.05879 18 A2 -0.03293 0.03580 -0.00090 0.06145 19 A3 -0.01925 -0.00258 0.00184 0.06408 20 A4 -0.01407 0.01082 -0.00137 0.06630 21 A5 0.00478 -0.00170 -0.00029 0.07324 22 A6 0.00760 -0.00980 -0.00171 0.07871 23 A7 -0.09944 0.07457 0.00511 0.08363 24 A8 0.03959 -0.03350 -0.00039 0.10128 25 A9 0.02332 -0.03510 -0.01319 0.13505 26 A10 -0.03982 0.00512 -0.00522 0.13968 27 A11 -0.01017 0.02295 -0.00646 0.17134 28 A12 0.03879 -0.00047 -0.00101 0.25412 29 A13 -0.10234 0.09392 0.00129 0.34454 30 A14 -0.01072 0.01803 0.00200 0.34647 31 A15 -0.03649 -0.00171 0.00976 0.36970 32 A16 0.02498 -0.04204 -0.00648 0.37191 33 A17 0.04166 -0.03423 -0.00679 0.37336 34 A18 0.03720 0.00106 -0.00469 0.37552 35 A19 -0.01362 0.00114 0.00150 0.37752 36 A20 0.00648 0.00560 -0.00563 0.38356 37 A21 0.00436 -0.00793 -0.00201 0.38523 38 A22 -0.02867 0.04072 -0.01288 0.38966 39 A23 -0.05335 0.03366 -0.00066 0.39037 40 A24 -0.01863 -0.00348 0.00634 0.39098 41 A25 0.11999 -0.08518 0.00309 0.42451 42 A26 0.04143 -0.01117 0.02470 0.77953 43 A27 -0.00557 -0.01219 0.000001000.00000 44 A28 0.11545 -0.08711 0.000001000.00000 45 A29 -0.00482 -0.01695 0.000001000.00000 46 A30 0.04127 -0.00435 0.000001000.00000 47 D1 0.15590 -0.09777 0.000001000.00000 48 D2 0.15660 -0.09336 0.000001000.00000 49 D3 -0.00303 0.00528 0.000001000.00000 50 D4 -0.00233 0.00968 0.000001000.00000 51 D5 0.06514 -0.04431 0.000001000.00000 52 D6 0.16314 -0.08548 0.000001000.00000 53 D7 0.00183 0.01406 0.000001000.00000 54 D8 0.06352 -0.04618 0.000001000.00000 55 D9 0.16152 -0.08736 0.000001000.00000 56 D10 0.00021 0.01218 0.000001000.00000 57 D11 -0.00183 0.00551 0.000001000.00000 58 D12 -0.01283 -0.00178 0.000001000.00000 59 D13 0.01550 0.00351 0.000001000.00000 60 D14 -0.01520 0.00083 0.000001000.00000 61 D15 -0.02620 -0.00646 0.000001000.00000 62 D16 0.00213 -0.00117 0.000001000.00000 63 D17 0.01119 0.00897 0.000001000.00000 64 D18 0.00019 0.00168 0.000001000.00000 65 D19 0.02852 0.00697 0.000001000.00000 66 D20 -0.06862 0.04227 0.000001000.00000 67 D21 -0.06503 0.04695 0.000001000.00000 68 D22 -0.00324 -0.01818 0.000001000.00000 69 D23 0.00035 -0.01349 0.000001000.00000 70 D24 -0.16480 0.08792 0.000001000.00000 71 D25 -0.16121 0.09261 0.000001000.00000 72 D26 0.00427 -0.00789 0.000001000.00000 73 D27 -0.15584 0.09896 0.000001000.00000 74 D28 0.00133 -0.00818 0.000001000.00000 75 D29 -0.15879 0.09866 0.000001000.00000 76 D30 0.05183 -0.04744 0.000001000.00000 77 D31 0.05254 -0.04303 0.000001000.00000 78 D32 0.00314 0.00697 0.000001000.00000 79 D33 -0.00031 -0.00312 0.000001000.00000 80 D34 0.01058 0.00619 0.000001000.00000 81 D35 -0.00700 0.00362 0.000001000.00000 82 D36 -0.01045 -0.00648 0.000001000.00000 83 D37 0.00044 0.00284 0.000001000.00000 84 D38 0.00513 0.01212 0.000001000.00000 85 D39 0.00168 0.00203 0.000001000.00000 86 D40 0.01257 0.01134 0.000001000.00000 87 D41 -0.04732 0.04753 0.000001000.00000 88 D42 -0.05027 0.04724 0.000001000.00000 RFO step: Lambda0=3.659384435D-06 Lambda=-7.25029927D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.10595352 RMS(Int)= 0.00605629 Iteration 2 RMS(Cart)= 0.00704176 RMS(Int)= 0.00144601 Iteration 3 RMS(Cart)= 0.00003241 RMS(Int)= 0.00144561 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00144561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66232 -0.01259 0.00000 -0.06322 -0.06428 2.59804 R2 2.03386 0.00008 0.00000 0.00207 0.00207 2.03593 R3 2.03355 0.00030 0.00000 -0.00177 -0.00177 2.03178 R4 2.60852 0.01177 0.00000 0.05319 0.05338 2.66190 R5 2.04521 -0.00410 0.00000 -0.00018 -0.00018 2.04503 R6 3.73323 0.00933 0.00000 -0.04255 -0.04249 3.69073 R7 2.03407 -0.00007 0.00000 -0.00427 -0.00427 2.02980 R8 2.03472 0.00039 0.00000 0.00207 0.00207 2.03679 R9 2.66623 -0.01236 0.00000 -0.06399 -0.06391 2.60231 R10 2.03436 0.00031 0.00000 -0.00101 -0.00101 2.03335 R11 2.03350 0.00009 0.00000 0.00349 0.00349 2.03699 R12 2.61218 0.01004 0.00000 0.05615 0.05721 2.66939 R13 2.04693 -0.00492 0.00000 0.01036 0.01036 2.05729 R14 2.03534 0.00018 0.00000 0.00370 0.00370 2.03904 R15 2.03363 -0.00016 0.00000 -0.00176 -0.00176 2.03187 R16 3.73085 0.01040 0.00000 -0.04455 -0.04482 3.68603 A1 2.04611 -0.00088 0.00000 0.01004 0.00842 2.05453 A2 2.05291 0.00275 0.00000 0.07849 0.07699 2.12990 A3 1.97232 0.00012 0.00000 -0.02081 -0.02343 1.94889 A4 2.06353 0.00630 0.00000 0.04425 0.04162 2.10515 A5 2.03956 -0.00148 0.00000 0.01903 0.01894 2.05850 A6 2.04758 -0.00387 0.00000 -0.02672 -0.02726 2.02032 A7 1.80683 0.00338 0.00000 0.06220 0.06066 1.86749 A8 2.06953 0.00059 0.00000 0.05068 0.05137 2.12090 A9 2.03825 0.00058 0.00000 0.01150 0.01148 2.04972 A10 1.77300 -0.00142 0.00000 -0.14455 -0.14339 1.62961 A11 1.74316 -0.00589 0.00000 -0.02227 -0.02307 1.72009 A12 1.96522 0.00122 0.00000 0.00353 -0.00229 1.96294 A13 1.88893 -0.00488 0.00000 -0.07879 -0.08013 1.80880 A14 1.68291 -0.00388 0.00000 -0.00842 -0.00560 1.67731 A15 1.75160 0.00623 0.00000 0.06955 0.06845 1.82004 A16 2.03908 0.00276 0.00000 0.05621 0.05534 2.09442 A17 2.06313 -0.00120 0.00000 -0.03055 -0.02852 2.03462 A18 1.96636 0.00029 0.00000 -0.01041 -0.01094 1.95542 A19 2.04117 0.00734 0.00000 0.07536 0.07245 2.11362 A20 2.04707 -0.00171 0.00000 0.02110 0.01869 2.06575 A21 2.05395 -0.00409 0.00000 -0.03319 -0.03601 2.01794 A22 2.03467 -0.00023 0.00000 -0.02248 -0.02249 2.01218 A23 2.09292 -0.00002 0.00000 0.00003 -0.00044 2.09248 A24 1.96102 0.00131 0.00000 0.00439 0.00436 1.96537 A25 1.86844 -0.00402 0.00000 -0.04201 -0.04420 1.82423 A26 1.75767 0.00587 0.00000 -0.02984 -0.02885 1.72882 A27 1.69612 -0.00466 0.00000 -0.03174 -0.02909 1.66703 A28 1.82804 0.00219 0.00000 0.02521 0.02553 1.85357 A29 1.70893 -0.00372 0.00000 0.01620 0.01540 1.72433 A30 1.75851 -0.00036 0.00000 -0.01357 -0.01270 1.74581 D1 3.02471 -0.00179 0.00000 -0.18359 -0.18428 2.84043 D2 0.42689 -0.00233 0.00000 -0.24351 -0.24476 0.18214 D3 -0.81601 0.00108 0.00000 -0.09545 -0.09348 -0.90948 D4 2.86936 0.00055 0.00000 -0.15537 -0.15395 2.71541 D5 -1.10508 0.00000 0.00000 -0.04468 -0.04337 -1.14845 D6 -3.05080 -0.00083 0.00000 0.06730 0.06897 -2.98183 D7 0.79040 -0.00474 0.00000 -0.02831 -0.02751 0.76288 D8 1.49025 0.00130 0.00000 0.02983 0.02961 1.51986 D9 -0.45548 0.00047 0.00000 0.14181 0.14196 -0.31352 D10 -2.89746 -0.00344 0.00000 0.04620 0.04547 -2.85199 D11 0.06493 -0.00159 0.00000 0.10551 0.10580 0.17073 D12 2.17706 -0.00191 0.00000 0.13777 0.13895 2.31601 D13 -2.10764 -0.00130 0.00000 0.13925 0.14096 -1.96668 D14 2.21988 -0.00018 0.00000 0.12543 0.12281 2.34269 D15 -1.95117 -0.00049 0.00000 0.15769 0.15596 -1.79521 D16 0.04731 0.00011 0.00000 0.15917 0.15797 0.20528 D17 -2.04373 -0.00113 0.00000 0.08005 0.08118 -1.96255 D18 0.06840 -0.00145 0.00000 0.11230 0.11433 0.18273 D19 2.06688 -0.00084 0.00000 0.11378 0.11634 2.18323 D20 1.05344 -0.00476 0.00000 -0.09698 -0.09588 0.95755 D21 -1.53094 -0.00620 0.00000 -0.19959 -0.20089 -1.73184 D22 -0.82056 0.00171 0.00000 -0.06506 -0.06234 -0.88290 D23 2.87825 0.00027 0.00000 -0.16766 -0.16736 2.71089 D24 3.02647 -0.00104 0.00000 -0.08303 -0.08096 2.94552 D25 0.44210 -0.00248 0.00000 -0.18564 -0.18597 0.25613 D26 0.77452 -0.00426 0.00000 -0.04723 -0.04588 0.72864 D27 -3.04547 -0.00216 0.00000 -0.07341 -0.07193 -3.11739 D28 -2.92653 -0.00202 0.00000 0.07360 0.07302 -2.85350 D29 -0.46333 0.00008 0.00000 0.04743 0.04698 -0.41635 D30 1.06797 -0.00591 0.00000 -0.12320 -0.12375 0.94422 D31 -1.52985 -0.00644 0.00000 -0.18313 -0.18422 -1.71407 D32 0.07612 -0.00188 0.00000 0.09390 0.09463 0.17075 D33 -2.02251 -0.00088 0.00000 0.10403 0.10449 -1.91802 D34 2.25938 -0.00115 0.00000 0.09827 0.09891 2.35829 D35 -2.07123 -0.00205 0.00000 0.11501 0.11522 -1.95601 D36 2.11332 -0.00105 0.00000 0.12514 0.12508 2.23840 D37 0.11202 -0.00132 0.00000 0.11938 0.11950 0.23153 D38 2.20252 -0.00227 0.00000 0.15202 0.15222 2.35474 D39 0.10389 -0.00127 0.00000 0.16214 0.16208 0.26597 D40 -1.89741 -0.00154 0.00000 0.15639 0.15650 -1.74091 D41 -1.09136 -0.00103 0.00000 -0.07223 -0.06959 -1.16095 D42 1.49078 0.00121 0.00000 0.04861 0.04931 1.54009 Item Value Threshold Converged? Maximum Force 0.012586 0.000450 NO RMS Force 0.004009 0.000300 NO Maximum Displacement 0.390209 0.001800 NO RMS Displacement 0.106298 0.001200 NO Predicted change in Energy=-6.092291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871407 1.031801 3.421225 2 6 0 0.412250 1.242248 2.976162 3 6 0 1.088479 0.249113 2.240905 4 6 0 1.359460 -1.266161 3.442955 5 6 0 0.598949 -0.946035 4.545456 6 6 0 -0.774522 -0.640428 4.420701 7 1 0 -1.242769 1.674676 4.201945 8 1 0 1.040320 1.918696 3.541019 9 1 0 1.099515 -0.518295 5.412449 10 1 0 -1.327183 -1.270894 3.741472 11 1 0 -1.344832 -0.371333 5.291580 12 1 0 -1.658475 0.712654 2.761935 13 1 0 2.134159 0.334990 2.010853 14 1 0 0.536524 -0.257592 1.466118 15 1 0 1.018987 -2.020221 2.755024 16 1 0 2.426983 -1.303122 3.587733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374825 0.000000 3 C 2.418038 1.408619 0.000000 4 C 3.202791 2.721621 1.953051 0.000000 5 C 2.708815 2.699282 2.641774 1.377086 0.000000 6 C 1.950562 2.653223 3.002261 2.429281 1.412581 7 H 1.077368 2.104430 3.363425 3.999523 3.221498 8 H 2.110837 1.082182 2.116630 3.202309 3.067635 9 H 3.201922 3.083398 3.263086 2.122683 1.088671 10 H 2.369114 3.150748 3.224523 2.703180 2.112323 11 H 2.385612 3.324476 3.951275 3.395780 2.159923 12 H 1.075172 2.148084 2.834096 3.672523 3.320867 13 H 3.392362 2.172536 1.074126 2.283585 3.228328 14 H 2.732627 2.131947 1.077822 2.366922 3.155974 15 H 3.651336 3.325769 2.327880 1.076001 2.129778 16 H 4.044622 3.303344 2.452544 1.077930 2.094385 6 7 8 9 10 6 C 0.000000 7 H 2.372091 0.000000 8 H 3.258314 2.389323 0.000000 9 H 2.123793 3.429393 3.073219 0.000000 10 H 1.079015 2.982540 3.977278 3.040959 0.000000 11 H 1.075219 2.320317 3.741342 2.451742 1.792304 12 H 2.315968 1.780990 3.056960 4.018329 2.236898 13 H 3.901184 4.242557 2.458865 3.656425 4.189845 14 H 3.254991 3.792663 3.048812 3.994804 3.110856 15 H 2.809801 4.567427 4.016630 3.053552 2.653127 16 H 3.373816 4.765671 3.507866 2.389082 3.757451 11 12 13 14 15 11 H 0.000000 12 H 2.769928 0.000000 13 H 4.833781 3.884692 0.000000 14 H 4.264574 2.727369 1.788946 0.000000 15 H 3.839347 3.825893 2.710059 2.236271 0.000000 16 H 4.242394 4.629931 2.292533 3.027907 1.786082 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 -1.600697 0.040407 0.098939 2 6 0 -0.889660 -1.027168 -0.395888 3 6 0 0.276842 -1.475397 0.254167 4 6 0 1.600874 -0.047984 0.099757 5 6 0 0.878069 1.012747 -0.399010 6 6 0 -0.286616 1.473515 0.254124 7 1 0 -2.302071 0.524169 -0.560432 8 1 0 -0.938760 -1.219870 -1.459642 9 1 0 0.931689 1.218582 -1.466700 10 1 0 -0.222707 1.522995 1.330107 11 1 0 -0.848624 2.288992 -0.164493 12 1 0 -1.923566 0.084900 1.123522 13 1 0 0.922145 -2.208677 -0.192633 14 1 0 0.248283 -1.551999 1.328884 15 1 0 1.899689 -0.056823 1.133396 16 1 0 2.361057 -0.458992 -0.544546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925984 4.1105455 2.5320951 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 232.8050212823 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) = -231.588992476 A.U. after 16 cycles Convg = 0.7981D-08 -V/T = 2.0012 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 -0.015623572 0.005932185 0.008794858 2 6 0.031409920 -0.001558198 -0.021973630 3 6 -0.004074404 0.019762567 -0.007263477 4 6 0.005482180 -0.013152139 0.006100947 5 6 -0.025984198 0.002654865 0.025737168 6 6 0.014727159 -0.024825577 0.007875565 7 1 0.000252096 0.005909713 -0.005204637 8 1 -0.003213543 -0.004602480 0.001764219 9 1 -0.001274712 -0.001300158 -0.008840882 10 1 -0.000790998 0.004481929 -0.002670239 11 1 0.003270475 -0.001286283 0.002471000 12 1 0.004025508 -0.004996421 -0.003110379 13 1 -0.001397831 0.012534448 -0.004606459 14 1 -0.001457951 -0.003276596 0.003988675 15 1 -0.004701596 0.003728668 -0.002106966 16 1 -0.000648532 -0.000006521 -0.000955761 ------------------------------------------------------------------- Cartesian Forces: Max 0.031409920 RMS 0.010502647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020843162 RMS 0.006087835 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 --- -0.20735 -0.00774 0.00676 0.01620 0.01817 Eigenvalues --- 0.02035 0.02126 0.02349 0.02406 0.02523 Eigenvalues --- 0.02812 0.03827 0.03975 0.04362 0.05358 Eigenvalues --- 0.05438 0.05939 0.06152 0.06484 0.06723 Eigenvalues --- 0.07312 0.07899 0.08477 0.10662 0.13890 Eigenvalues --- 0.16307 0.16895 0.25489 0.34398 0.34614 Eigenvalues --- 0.37079 0.37262 0.37416 0.37713 0.37782 Eigenvalues --- 0.38436 0.38539 0.39022 0.39070 0.40142 Eigenvalues --- 0.42427 0.777941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.58232 -0.54738 -0.25483 -0.24598 0.23541 R4 D27 D29 A28 D1 1 0.22888 0.10082 0.09654 -0.09546 -0.09470 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06072 -0.24598 -0.00188 -0.20735 2 R2 -0.00527 0.00224 0.00469 -0.00774 3 R3 -0.00584 0.00375 -0.00100 0.00676 4 R4 -0.04501 0.22888 -0.00049 0.01620 5 R5 -0.00680 -0.00132 0.00572 0.01817 6 R6 0.58833 -0.54738 0.00043 0.02035 7 R7 -0.00944 -0.00277 0.00129 0.02126 8 R8 -0.00882 -0.00386 0.00033 0.02349 9 R9 -0.04570 0.23541 0.00195 0.02406 10 R10 -0.00885 -0.00402 -0.00121 0.02523 11 R11 -0.00938 -0.00302 -0.00313 0.02812 12 R12 0.06356 -0.25483 -0.00169 0.03827 13 R13 -0.00670 0.00179 0.01096 0.03975 14 R14 -0.00578 0.00365 -0.00207 0.04362 15 R15 -0.00531 0.00236 0.00606 0.05358 16 R16 -0.58229 0.58232 0.00099 0.05438 17 A1 -0.04230 0.03270 -0.00513 0.05939 18 A2 -0.02922 0.03172 0.00093 0.06152 19 A3 -0.01453 -0.00593 0.00390 0.06484 20 A4 -0.02653 0.02129 0.00042 0.06723 21 A5 0.01182 -0.00644 0.00255 0.07312 22 A6 0.01295 -0.01440 0.00195 0.07899 23 A7 -0.10500 0.07977 -0.00129 0.08477 24 A8 0.03411 -0.03046 0.00018 0.10662 25 A9 0.02066 -0.03391 -0.00218 0.13890 26 A10 -0.03792 0.00458 0.03321 0.16307 27 A11 -0.00338 0.01873 -0.00835 0.16895 28 A12 0.03266 0.00482 -0.00066 0.25489 29 A13 -0.09931 0.08854 0.00056 0.34398 30 A14 -0.00669 0.01423 0.00102 0.34614 31 A15 -0.04214 0.00323 -0.00409 0.37079 32 A16 0.02367 -0.04034 -0.00309 0.37262 33 A17 0.03784 -0.03203 0.00613 0.37416 34 A18 0.03694 0.00148 0.00719 0.37713 35 A19 0.00074 -0.01097 -0.00772 0.37782 36 A20 0.00007 0.01049 0.00449 0.38436 37 A21 -0.00096 -0.00244 0.00433 0.38539 38 A22 -0.02929 0.04237 0.00075 0.39022 39 A23 -0.05855 0.03754 0.00175 0.39070 40 A24 -0.01939 -0.00316 -0.03103 0.40142 41 A25 0.11217 -0.07798 0.00154 0.42427 42 A26 0.04504 -0.01456 0.02456 0.77794 43 A27 -0.01048 -0.00784 0.000001000.00000 44 A28 0.12102 -0.09546 0.000001000.00000 45 A29 -0.00771 -0.01443 0.000001000.00000 46 A30 0.04190 -0.00303 0.000001000.00000 47 D1 0.15682 -0.09470 0.000001000.00000 48 D2 0.15702 -0.09161 0.000001000.00000 49 D3 -0.00600 0.01059 0.000001000.00000 50 D4 -0.00580 0.01368 0.000001000.00000 51 D5 0.05887 -0.04190 0.000001000.00000 52 D6 0.16583 -0.09025 0.000001000.00000 53 D7 -0.00402 0.01661 0.000001000.00000 54 D8 0.05869 -0.04311 0.000001000.00000 55 D9 0.16565 -0.09146 0.000001000.00000 56 D10 -0.00420 0.01539 0.000001000.00000 57 D11 -0.00886 0.01045 0.000001000.00000 58 D12 -0.01423 -0.00234 0.000001000.00000 59 D13 0.01278 0.00467 0.000001000.00000 60 D14 -0.01702 0.00177 0.000001000.00000 61 D15 -0.02239 -0.01102 0.000001000.00000 62 D16 0.00462 -0.00401 0.000001000.00000 63 D17 0.00867 0.00997 0.000001000.00000 64 D18 0.00329 -0.00282 0.000001000.00000 65 D19 0.03031 0.00419 0.000001000.00000 66 D20 -0.06406 0.03957 0.000001000.00000 67 D21 -0.06344 0.04730 0.000001000.00000 68 D22 0.00055 -0.02026 0.000001000.00000 69 D23 0.00117 -0.01254 0.000001000.00000 70 D24 -0.16204 0.08588 0.000001000.00000 71 D25 -0.16142 0.09360 0.000001000.00000 72 D26 0.00356 -0.00738 0.000001000.00000 73 D27 -0.15630 0.10082 0.000001000.00000 74 D28 0.00320 -0.01165 0.000001000.00000 75 D29 -0.15667 0.09654 0.000001000.00000 76 D30 0.04910 -0.04168 0.000001000.00000 77 D31 0.04930 -0.03858 0.000001000.00000 78 D32 0.00915 0.00179 0.000001000.00000 79 D33 0.00293 -0.00576 0.000001000.00000 80 D34 0.01468 0.00217 0.000001000.00000 81 D35 -0.00202 -0.00079 0.000001000.00000 82 D36 -0.00824 -0.00835 0.000001000.00000 83 D37 0.00351 -0.00042 0.000001000.00000 84 D38 0.00737 0.00949 0.000001000.00000 85 D39 0.00115 0.00193 0.000001000.00000 86 D40 0.01290 0.00986 0.000001000.00000 87 D41 -0.04549 0.04700 0.000001000.00000 88 D42 -0.04586 0.04273 0.000001000.00000 RFO step: Lambda0=1.708769748D-05 Lambda=-1.72532820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.09028586 RMS(Int)= 0.00405646 Iteration 2 RMS(Cart)= 0.00438824 RMS(Int)= 0.00121366 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00121362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59804 0.01746 0.00000 0.05662 0.05583 2.65387 R2 2.03593 -0.00033 0.00000 0.00072 0.00072 2.03665 R3 2.03178 0.00044 0.00000 -0.00062 -0.00062 2.03116 R4 2.66190 -0.01961 0.00000 -0.04769 -0.04710 2.61480 R5 2.04503 -0.00382 0.00000 0.00583 0.00583 2.05086 R6 3.69073 0.02084 0.00000 0.07261 0.07286 3.76359 R7 2.02980 0.00063 0.00000 0.00291 0.00291 2.03271 R8 2.03679 -0.00058 0.00000 -0.00148 -0.00148 2.03531 R9 2.60231 0.01233 0.00000 0.05575 0.05565 2.65797 R10 2.03335 0.00022 0.00000 -0.00264 -0.00264 2.03071 R11 2.03699 -0.00077 0.00000 -0.00165 -0.00165 2.03535 R12 2.66939 -0.01979 0.00000 -0.04450 -0.04371 2.62568 R13 2.05729 -0.00814 0.00000 -0.01597 -0.01597 2.04133 R14 2.03904 -0.00053 0.00000 -0.00229 -0.00229 2.03676 R15 2.03187 -0.00006 0.00000 -0.00010 -0.00010 2.03177 R16 3.68603 0.01772 0.00000 0.07915 0.07857 3.76459 A1 2.05453 -0.00106 0.00000 -0.05313 -0.05422 2.00031 A2 2.12990 -0.00486 0.00000 -0.01178 -0.01210 2.11781 A3 1.94889 0.00264 0.00000 0.02285 0.02163 1.97052 A4 2.10515 -0.00389 0.00000 -0.01440 -0.01567 2.08948 A5 2.05850 -0.00140 0.00000 0.02655 0.02623 2.08473 A6 2.02032 0.00485 0.00000 0.01070 0.01082 2.03114 A7 1.86749 -0.00362 0.00000 -0.07437 -0.07524 1.79225 A8 2.12090 -0.00664 0.00000 -0.04083 -0.03923 2.08167 A9 2.04972 0.00296 0.00000 0.03607 0.03352 2.08325 A10 1.62961 0.01393 0.00000 0.12007 0.12148 1.75108 A11 1.72009 -0.00613 0.00000 -0.05182 -0.05182 1.66827 A12 1.96294 0.00146 0.00000 0.01069 0.01198 1.97492 A13 1.80880 0.00914 0.00000 0.09670 0.09490 1.90371 A14 1.67731 -0.00493 0.00000 -0.07089 -0.07027 1.60704 A15 1.82004 -0.00442 0.00000 -0.05089 -0.05120 1.76884 A16 2.09442 -0.00298 0.00000 0.00619 0.00762 2.10204 A17 2.03462 0.00027 0.00000 -0.00894 -0.00695 2.02766 A18 1.95542 0.00238 0.00000 0.01452 0.01158 1.96701 A19 2.11362 -0.00539 0.00000 -0.07786 -0.07890 2.03472 A20 2.06575 -0.00170 0.00000 0.03767 0.03759 2.10334 A21 2.01794 0.00600 0.00000 0.03225 0.03323 2.05117 A22 2.01218 0.00438 0.00000 0.02059 0.01968 2.03186 A23 2.09248 -0.00425 0.00000 0.01866 0.01811 2.11059 A24 1.96537 0.00099 0.00000 0.00504 0.00420 1.96957 A25 1.82423 0.00720 0.00000 0.03987 0.03671 1.86094 A26 1.72882 0.00194 0.00000 0.05582 0.05794 1.78676 A27 1.66703 -0.00352 0.00000 -0.01825 -0.01629 1.65075 A28 1.85357 -0.00115 0.00000 -0.02433 -0.02517 1.82841 A29 1.72433 -0.00663 0.00000 -0.04321 -0.04359 1.68073 A30 1.74581 0.00598 0.00000 -0.00051 0.00098 1.74679 D1 2.84043 0.00690 0.00000 0.04791 0.04637 2.88679 D2 0.18214 0.00658 0.00000 -0.00733 -0.00860 0.17354 D3 -0.90948 0.00181 0.00000 -0.02224 -0.02126 -0.93075 D4 2.71541 0.00150 0.00000 -0.07748 -0.07623 2.63918 D5 -1.14845 0.00804 0.00000 -0.02646 -0.02401 -1.17246 D6 -2.98183 -0.00382 0.00000 -0.10571 -0.10504 -3.08687 D7 0.76288 -0.00042 0.00000 -0.12120 -0.12103 0.64185 D8 1.51986 0.00677 0.00000 0.03201 0.03369 1.55355 D9 -0.31352 -0.00510 0.00000 -0.04724 -0.04735 -0.36087 D10 -2.85199 -0.00169 0.00000 -0.06273 -0.06334 -2.91533 D11 0.17073 0.00246 0.00000 0.09203 0.09495 0.26568 D12 2.31601 0.00011 0.00000 0.10074 0.10155 2.41755 D13 -1.96668 -0.00002 0.00000 0.08086 0.08462 -1.88206 D14 2.34269 -0.00002 0.00000 0.07628 0.07671 2.41940 D15 -1.79521 -0.00237 0.00000 0.08499 0.08330 -1.71191 D16 0.20528 -0.00251 0.00000 0.06511 0.06638 0.27166 D17 -1.96255 0.00331 0.00000 0.10321 0.10236 -1.86019 D18 0.18273 0.00096 0.00000 0.11192 0.10896 0.29169 D19 2.18323 0.00083 0.00000 0.09204 0.09203 2.27526 D20 0.95755 0.00065 0.00000 -0.04731 -0.04656 0.91099 D21 -1.73184 0.00182 0.00000 -0.03663 -0.03565 -1.76749 D22 -0.88290 0.00184 0.00000 -0.02738 -0.02716 -0.91006 D23 2.71089 0.00301 0.00000 -0.01670 -0.01624 2.69465 D24 2.94552 0.00138 0.00000 -0.05042 -0.05009 2.89543 D25 0.25613 0.00255 0.00000 -0.03974 -0.03918 0.21695 D26 0.72864 0.00044 0.00000 -0.06212 -0.06203 0.66660 D27 -3.11739 0.00258 0.00000 0.00301 0.00404 -3.11335 D28 -2.85350 -0.00249 0.00000 -0.07019 -0.07040 -2.92391 D29 -0.41635 -0.00035 0.00000 -0.00506 -0.00433 -0.42067 D30 0.94422 0.00040 0.00000 -0.02163 -0.02098 0.92324 D31 -1.71407 0.00009 0.00000 -0.07687 -0.07595 -1.79002 D32 0.17075 0.00422 0.00000 0.13271 0.13377 0.30452 D33 -1.91802 0.00261 0.00000 0.13676 0.13740 -1.78061 D34 2.35829 0.00183 0.00000 0.14315 0.14399 2.50228 D35 -1.95601 0.00208 0.00000 0.15419 0.15405 -1.80196 D36 2.23840 0.00047 0.00000 0.15824 0.15768 2.39609 D37 0.23153 -0.00030 0.00000 0.16464 0.16427 0.39580 D38 2.35474 -0.00021 0.00000 0.12499 0.12524 2.47998 D39 0.26597 -0.00182 0.00000 0.12904 0.12888 0.39485 D40 -1.74091 -0.00259 0.00000 0.13544 0.13547 -1.60544 D41 -1.16095 0.00704 0.00000 -0.00540 -0.00375 -1.16470 D42 1.54009 0.00411 0.00000 -0.01347 -0.01212 1.52797 Item Value Threshold Converged? Maximum Force 0.020843 0.000450 NO RMS Force 0.006088 0.000300 NO Maximum Displacement 0.325218 0.001800 NO RMS Displacement 0.090108 0.001200 NO Predicted change in Energy=-1.167719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825712 1.027217 3.456268 2 6 0 0.467242 1.233239 2.948258 3 6 0 1.067738 0.250201 2.181672 4 6 0 1.342859 -1.221581 3.494939 5 6 0 0.561587 -0.970353 4.637237 6 6 0 -0.787184 -0.713736 4.423848 7 1 0 -1.118231 1.716050 4.231819 8 1 0 1.133529 1.927171 3.450580 9 1 0 1.011774 -0.563778 5.531054 10 1 0 -1.268348 -1.289650 3.650240 11 1 0 -1.443270 -0.487296 5.244978 12 1 0 -1.641366 0.750129 2.813449 13 1 0 2.077101 0.393899 1.838755 14 1 0 0.467224 -0.328422 1.500061 15 1 0 1.040966 -1.966832 2.782035 16 1 0 2.410531 -1.186161 3.632339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404368 0.000000 3 C 2.411120 1.383695 0.000000 4 C 3.124306 2.663026 1.991608 0.000000 5 C 2.703622 2.778015 2.788501 1.406537 0.000000 6 C 1.992137 2.746208 3.065495 2.378626 1.389450 7 H 1.077747 2.096273 3.336207 3.902516 3.194200 8 H 2.156056 1.085269 2.103968 3.156014 3.182910 9 H 3.195678 3.193215 3.447326 2.165199 1.080223 10 H 2.366733 3.141659 3.159926 2.616707 2.103515 11 H 2.423760 3.447495 4.029008 3.371102 2.149918 12 H 1.074843 2.167440 2.826361 3.641108 3.337554 13 H 3.382863 2.127706 1.075665 2.427310 3.462581 14 H 2.708539 2.129802 1.077040 2.354572 3.203569 15 H 3.592131 3.255341 2.297039 1.074603 2.159757 16 H 3.924705 3.177709 2.443494 1.077059 2.115416 6 7 8 9 10 6 C 0.000000 7 H 2.459741 0.000000 8 H 3.407459 2.392766 0.000000 9 H 2.117698 3.379726 3.247772 0.000000 10 H 1.077805 3.065127 4.019554 3.043568 0.000000 11 H 1.075165 2.446809 3.960986 2.472839 1.793756 12 H 2.337929 1.794004 3.080813 4.018816 2.236081 13 H 4.014186 4.205352 2.416449 3.960447 4.160270 14 H 3.204767 3.762450 3.055516 4.074412 2.925652 15 H 2.758248 4.508617 3.952060 3.086507 2.558376 16 H 3.327920 4.608076 3.369956 2.439057 3.680378 11 12 13 14 15 11 H 0.000000 12 H 2.735470 0.000000 13 H 4.977135 3.860560 0.000000 14 H 4.207093 2.708211 1.796709 0.000000 15 H 3.798230 3.818085 2.745252 2.158014 0.000000 16 H 4.235658 4.564830 2.413444 3.009779 1.791137 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 -0.787279 1.360868 0.053663 2 6 0 -1.364595 0.166375 -0.406923 3 6 0 -1.168144 -1.007292 0.299140 4 6 0 0.780386 -1.341666 0.058452 5 6 0 1.393290 -0.167363 -0.414525 6 6 0 1.153955 0.993959 0.309783 7 1 0 -0.777762 2.161920 -0.667284 8 1 0 -1.604280 0.061069 -1.460142 9 1 0 1.641193 -0.061131 -1.460537 10 1 0 1.114364 0.890837 1.381913 11 1 0 1.566577 1.935883 -0.004068 12 1 0 -0.942985 1.705460 1.059793 13 1 0 -1.570801 -1.927001 -0.086940 14 1 0 -1.137193 -0.977288 1.375316 15 1 0 0.895568 -1.640716 1.084159 16 1 0 0.769641 -2.178316 -0.619749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5761298 4.0027821 2.5090199 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 231.6438953502 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) = -231.593417885 A.U. after 15 cycles Convg = 0.9720D-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 0.008981089 0.018077718 0.004669911 2 6 -0.008189665 -0.001371794 -0.005636599 3 6 0.002226068 0.007977384 -0.006242629 4 6 0.012418499 -0.007259113 0.021853767 5 6 -0.001977522 -0.001870927 -0.015900283 6 6 -0.004133269 -0.007735095 0.006006075 7 1 -0.004375414 0.000789475 -0.002149171 8 1 -0.006640054 -0.005796753 0.001413004 9 1 0.002232432 -0.000078166 -0.005992381 10 1 -0.000029723 0.002426925 -0.001000097 11 1 0.001805459 -0.000111608 0.001985750 12 1 0.003686017 -0.004462857 -0.002346012 13 1 -0.000109386 0.000931181 -0.000074270 14 1 -0.001670914 0.001610112 0.002146675 15 1 -0.004822919 0.000907836 0.001627039 16 1 0.000599300 -0.004034316 -0.000360779 ------------------------------------------------------------------- Cartesian Forces: Max 0.021853767 RMS 0.006370083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013179986 RMS 0.003373370 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 --- -0.20688 -0.00167 0.00751 0.01617 0.01721 Eigenvalues --- 0.02078 0.02111 0.02347 0.02403 0.02545 Eigenvalues --- 0.02789 0.03786 0.03999 0.04652 0.05391 Eigenvalues --- 0.05434 0.06076 0.06150 0.06547 0.06759 Eigenvalues --- 0.07332 0.08054 0.08926 0.10638 0.13858 Eigenvalues --- 0.16507 0.18055 0.25377 0.34420 0.34618 Eigenvalues --- 0.37085 0.37275 0.37382 0.37737 0.37833 Eigenvalues --- 0.38441 0.38564 0.39017 0.39068 0.41210 Eigenvalues --- 0.42350 0.787731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R1 R12 R9 1 0.58132 -0.54927 -0.25140 -0.25011 0.23444 R4 D27 D29 D25 D1 1 0.22865 0.09979 0.09781 0.09601 -0.09520 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06571 -0.25140 -0.00386 -0.20688 2 R2 -0.00527 0.00223 0.00015 -0.00167 3 R3 -0.00584 0.00375 -0.00116 0.00751 4 R4 -0.04261 0.22865 -0.00040 0.01617 5 R5 -0.00676 -0.00200 0.00511 0.01721 6 R6 0.58943 -0.54927 -0.00152 0.02078 7 R7 -0.00941 -0.00287 -0.00178 0.02111 8 R8 -0.00883 -0.00395 0.00008 0.02347 9 R9 -0.04855 0.23444 -0.00174 0.02403 10 R10 -0.00887 -0.00390 0.00348 0.02545 11 R11 -0.00939 -0.00299 0.00238 0.02789 12 R12 0.05927 -0.25011 0.00175 0.03786 13 R13 -0.00683 0.00197 -0.00299 0.03999 14 R14 -0.00580 0.00367 0.00379 0.04652 15 R15 -0.00531 0.00235 0.00040 0.05391 16 R16 -0.58098 0.58132 -0.00069 0.05434 17 A1 -0.04958 0.03920 -0.00181 0.06076 18 A2 -0.03385 0.03467 0.00060 0.06150 19 A3 -0.01711 -0.00396 -0.00039 0.06547 20 A4 -0.02679 0.02341 0.00152 0.06759 21 A5 0.01263 -0.00922 -0.00067 0.07332 22 A6 0.01388 -0.01541 -0.00382 0.08054 23 A7 -0.10087 0.07820 0.01097 0.08926 24 A8 0.03882 -0.03333 0.00003 0.10638 25 A9 0.01229 -0.02822 0.00128 0.13858 26 A10 -0.04236 0.00456 -0.00126 0.16507 27 A11 -0.00419 0.01955 0.00760 0.18055 28 A12 0.03333 0.00355 -0.00019 0.25377 29 A13 -0.10181 0.08522 0.00073 0.34420 30 A14 -0.00790 0.01967 -0.00149 0.34618 31 A15 -0.03805 0.00300 -0.00064 0.37085 32 A16 0.02521 -0.04270 0.00123 0.37275 33 A17 0.03699 -0.02890 0.00147 0.37382 34 A18 0.03441 0.00211 -0.00103 0.37737 35 A19 0.00043 -0.00900 -0.00282 0.37833 36 A20 -0.00017 0.00927 0.00063 0.38441 37 A21 -0.00130 -0.00224 -0.00164 0.38564 38 A22 -0.02170 0.03586 -0.00003 0.39017 39 A23 -0.05614 0.03499 -0.00012 0.39068 40 A24 -0.01637 -0.00490 0.00868 0.41210 41 A25 0.11754 -0.08299 -0.00461 0.42350 42 A26 0.04572 -0.01667 0.02424 0.78773 43 A27 -0.00913 -0.00811 0.000001000.00000 44 A28 0.11540 -0.08879 0.000001000.00000 45 A29 -0.00778 -0.01329 0.000001000.00000 46 A30 0.04293 -0.00487 0.000001000.00000 47 D1 0.15647 -0.09520 0.000001000.00000 48 D2 0.15380 -0.08828 0.000001000.00000 49 D3 -0.00305 0.00955 0.000001000.00000 50 D4 -0.00572 0.01647 0.000001000.00000 51 D5 0.05716 -0.03948 0.000001000.00000 52 D6 0.16027 -0.08327 0.000001000.00000 53 D7 -0.00744 0.02332 0.000001000.00000 54 D8 0.05985 -0.04509 0.000001000.00000 55 D9 0.16296 -0.08889 0.000001000.00000 56 D10 -0.00475 0.01770 0.000001000.00000 57 D11 -0.00930 0.00772 0.000001000.00000 58 D12 -0.01276 -0.00726 0.000001000.00000 59 D13 0.01591 -0.00009 0.000001000.00000 60 D14 -0.02055 0.00189 0.000001000.00000 61 D15 -0.02400 -0.01309 0.000001000.00000 62 D16 0.00466 -0.00592 0.000001000.00000 63 D17 0.00477 0.01125 0.000001000.00000 64 D18 0.00131 -0.00374 0.000001000.00000 65 D19 0.02998 0.00343 0.000001000.00000 66 D20 -0.06873 0.04533 0.000001000.00000 67 D21 -0.06601 0.05069 0.000001000.00000 68 D22 -0.00078 -0.01713 0.000001000.00000 69 D23 0.00194 -0.01177 0.000001000.00000 70 D24 -0.16492 0.09065 0.000001000.00000 71 D25 -0.16221 0.09601 0.000001000.00000 72 D26 0.00516 -0.00785 0.000001000.00000 73 D27 -0.15627 0.09979 0.000001000.00000 74 D28 0.00281 -0.00983 0.000001000.00000 75 D29 -0.15861 0.09781 0.000001000.00000 76 D30 0.05361 -0.04366 0.000001000.00000 77 D31 0.05094 -0.03674 0.000001000.00000 78 D32 0.01421 -0.00451 0.000001000.00000 79 D33 0.00846 -0.01357 0.000001000.00000 80 D34 0.01862 -0.00424 0.000001000.00000 81 D35 -0.00243 -0.00495 0.000001000.00000 82 D36 -0.00817 -0.01401 0.000001000.00000 83 D37 0.00198 -0.00468 0.000001000.00000 84 D38 0.00929 0.00457 0.000001000.00000 85 D39 0.00354 -0.00448 0.000001000.00000 86 D40 0.01370 0.00485 0.000001000.00000 87 D41 -0.04425 0.04529 0.000001000.00000 88 D42 -0.04659 0.04331 0.000001000.00000 RFO step: Lambda0=7.217379200D-05 Lambda=-5.57056697D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.09345496 RMS(Int)= 0.00531936 Iteration 2 RMS(Cart)= 0.00610958 RMS(Int)= 0.00139920 Iteration 3 RMS(Cart)= 0.00002692 RMS(Int)= 0.00139892 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00139892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65387 -0.00849 0.00000 -0.01797 -0.01825 2.63562 R2 2.03665 0.00015 0.00000 0.00036 0.00036 2.03701 R3 2.03116 -0.00024 0.00000 -0.00138 -0.00138 2.02977 R4 2.61480 0.00012 0.00000 0.02251 0.02226 2.63707 R5 2.05086 -0.00713 0.00000 -0.01923 -0.01923 2.03163 R6 3.76359 0.01318 0.00000 0.11527 0.11596 3.87956 R7 2.03271 0.00005 0.00000 -0.00299 -0.00299 2.02972 R8 2.03531 -0.00129 0.00000 -0.00083 -0.00083 2.03448 R9 2.65797 -0.01100 0.00000 -0.03339 -0.03288 2.62508 R10 2.03071 -0.00035 0.00000 -0.00107 -0.00107 2.02963 R11 2.03535 0.00042 0.00000 -0.00124 -0.00124 2.03410 R12 2.62568 0.00187 0.00000 -0.02546 -0.02567 2.60001 R13 2.04133 -0.00406 0.00000 -0.01184 -0.01184 2.02949 R14 2.03676 -0.00057 0.00000 -0.00172 -0.00172 2.03503 R15 2.03177 0.00039 0.00000 -0.00374 -0.00374 2.02802 R16 3.76459 0.00722 0.00000 0.09645 0.09591 3.86051 A1 2.00031 0.00120 0.00000 0.01083 0.01120 2.01151 A2 2.11781 -0.00054 0.00000 -0.00096 -0.00122 2.11659 A3 1.97052 0.00021 0.00000 0.00759 0.00762 1.97815 A4 2.08948 0.00597 0.00000 -0.00954 -0.01110 2.07837 A5 2.08473 -0.00655 0.00000 -0.03588 -0.03478 2.04994 A6 2.03114 0.00028 0.00000 0.03635 0.03610 2.06724 A7 1.79225 0.00217 0.00000 0.01176 0.00878 1.80103 A8 2.08167 0.00110 0.00000 0.02531 0.02488 2.10655 A9 2.08325 -0.00321 0.00000 -0.10796 -0.10879 1.97446 A10 1.75108 -0.00083 0.00000 0.00486 0.00560 1.75669 A11 1.66827 0.00006 0.00000 0.08451 0.08743 1.75569 A12 1.97492 0.00126 0.00000 0.02711 0.02391 1.99883 A13 1.90371 -0.00639 0.00000 -0.10122 -0.10330 1.80041 A14 1.60704 0.00119 0.00000 0.04591 0.04573 1.65277 A15 1.76884 0.00531 0.00000 0.03333 0.03381 1.80265 A16 2.10204 -0.00208 0.00000 -0.01635 -0.01569 2.08635 A17 2.02766 0.00205 0.00000 0.02696 0.02776 2.05542 A18 1.96701 0.00023 0.00000 0.00767 0.00625 1.97325 A19 2.03472 0.00875 0.00000 0.05559 0.05357 2.08828 A20 2.10334 -0.00726 0.00000 -0.04586 -0.04611 2.05723 A21 2.05117 -0.00086 0.00000 0.00783 0.00897 2.06014 A22 2.03186 -0.00137 0.00000 0.00674 0.00378 2.03565 A23 2.11059 0.00084 0.00000 0.05855 0.05410 2.16469 A24 1.96957 0.00088 0.00000 0.01970 0.01630 1.98588 A25 1.86094 -0.00267 0.00000 -0.03181 -0.03502 1.82592 A26 1.78676 0.00363 0.00000 0.03591 0.03842 1.82519 A27 1.65075 -0.00206 0.00000 -0.02816 -0.02866 1.62208 A28 1.82841 0.00042 0.00000 -0.04738 -0.04749 1.78091 A29 1.68073 -0.00048 0.00000 -0.00928 -0.00953 1.67121 A30 1.74679 -0.00058 0.00000 -0.08307 -0.08012 1.66667 D1 2.88679 -0.00003 0.00000 -0.03476 -0.03621 2.85059 D2 0.17354 0.00068 0.00000 -0.01986 -0.02075 0.15278 D3 -0.93075 0.00141 0.00000 -0.00506 -0.00553 -0.93628 D4 2.63918 0.00212 0.00000 0.00984 0.00992 2.64911 D5 -1.17246 0.00071 0.00000 -0.07980 -0.07878 -1.25124 D6 -3.08687 -0.00021 0.00000 -0.10484 -0.10334 3.09298 D7 0.64185 0.00097 0.00000 -0.01053 -0.01190 0.62996 D8 1.55355 -0.00167 0.00000 -0.11110 -0.11137 1.44217 D9 -0.36087 -0.00259 0.00000 -0.13614 -0.13593 -0.49680 D10 -2.91533 -0.00141 0.00000 -0.04183 -0.04449 -2.95982 D11 0.26568 -0.00042 0.00000 0.12931 0.12957 0.39525 D12 2.41755 -0.00391 0.00000 0.10416 0.10381 2.52136 D13 -1.88206 -0.00271 0.00000 0.12708 0.12801 -1.75405 D14 2.41940 0.00124 0.00000 0.16307 0.16242 2.58183 D15 -1.71191 -0.00224 0.00000 0.13792 0.13666 -1.57525 D16 0.27166 -0.00104 0.00000 0.16083 0.16086 0.43253 D17 -1.86019 0.00240 0.00000 0.21284 0.21309 -1.64710 D18 0.29169 -0.00109 0.00000 0.18769 0.18733 0.47901 D19 2.27526 0.00011 0.00000 0.21060 0.21153 2.48679 D20 0.91099 -0.00213 0.00000 0.00063 0.00148 0.91247 D21 -1.76749 -0.00352 0.00000 -0.04309 -0.04107 -1.80855 D22 -0.91006 0.00186 0.00000 0.02115 0.02057 -0.88949 D23 2.69465 0.00047 0.00000 -0.02257 -0.02197 2.67268 D24 2.89543 0.00139 0.00000 -0.01100 -0.01181 2.88362 D25 0.21695 0.00001 0.00000 -0.05473 -0.05435 0.16260 D26 0.66660 -0.00212 0.00000 -0.18374 -0.18448 0.48213 D27 -3.11335 -0.00126 0.00000 -0.03669 -0.03479 3.13505 D28 -2.92391 -0.00263 0.00000 -0.15654 -0.15683 -3.08073 D29 -0.42067 -0.00176 0.00000 -0.00950 -0.00713 -0.42781 D30 0.92324 -0.00340 0.00000 -0.06420 -0.06652 0.85672 D31 -1.79002 -0.00268 0.00000 -0.04929 -0.05106 -1.84108 D32 0.30452 -0.00152 0.00000 0.11692 0.11455 0.41907 D33 -1.78061 0.00001 0.00000 0.12615 0.12575 -1.65487 D34 2.50228 -0.00067 0.00000 0.12489 0.12525 2.62753 D35 -1.80196 -0.00345 0.00000 0.10129 0.09948 -1.70248 D36 2.39609 -0.00192 0.00000 0.11053 0.11068 2.50677 D37 0.39580 -0.00260 0.00000 0.10926 0.11018 0.50598 D38 2.47998 -0.00378 0.00000 0.09444 0.09291 2.57289 D39 0.39485 -0.00226 0.00000 0.10367 0.10411 0.49896 D40 -1.60544 -0.00294 0.00000 0.10240 0.10361 -1.50183 D41 -1.16470 -0.00124 0.00000 -0.14776 -0.14744 -1.31214 D42 1.52797 -0.00175 0.00000 -0.12056 -0.11979 1.40818 Item Value Threshold Converged? Maximum Force 0.013180 0.000450 NO RMS Force 0.003373 0.000300 NO Maximum Displacement 0.348918 0.001800 NO RMS Displacement 0.095359 0.001200 NO Predicted change in Energy=-3.600489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807058 1.082350 3.492916 2 6 0 0.473275 1.239156 2.962471 3 6 0 1.014429 0.216114 2.182800 4 6 0 1.413786 -1.257588 3.555177 5 6 0 0.558260 -0.951388 4.605898 6 6 0 -0.782879 -0.767203 4.360085 7 1 0 -1.057407 1.755559 4.296700 8 1 0 1.145987 1.900267 3.478431 9 1 0 0.980020 -0.487558 5.477887 10 1 0 -1.194514 -1.289075 3.512791 11 1 0 -1.505991 -0.534673 5.118216 12 1 0 -1.644309 0.838249 2.865909 13 1 0 1.979558 0.327727 1.724846 14 1 0 0.282584 -0.279160 1.567839 15 1 0 1.168664 -2.065160 2.890875 16 1 0 2.472035 -1.157520 3.724690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394709 0.000000 3 C 2.405116 1.395475 0.000000 4 C 3.226659 2.733055 2.052974 0.000000 5 C 2.690522 2.739810 2.728104 1.389135 0.000000 6 C 2.042893 2.748949 2.989615 2.390333 1.375864 7 H 1.077939 2.095191 3.336311 3.966826 3.167578 8 H 2.117447 1.075093 2.128929 3.170119 3.122266 9 H 3.098123 3.092838 3.369560 2.116108 1.073959 10 H 2.402951 3.078364 2.985615 2.608834 2.093115 11 H 2.396845 3.422163 3.941175 3.389807 2.167314 12 H 1.074111 2.157363 2.814708 3.770884 3.328915 13 H 3.385373 2.152047 1.074082 2.486651 3.457843 14 H 2.597490 2.070421 1.076601 2.487258 3.123730 15 H 3.764671 3.377454 2.393609 1.074036 2.134100 16 H 3.977837 3.212487 2.527629 1.076401 2.116968 6 7 8 9 10 6 C 0.000000 7 H 2.538447 0.000000 8 H 3.407820 2.354878 0.000000 9 H 2.106062 3.252367 3.118826 0.000000 10 H 1.076894 3.146920 3.956138 3.038525 0.000000 11 H 1.073184 2.474122 3.956111 2.512337 1.800980 12 H 2.356289 1.798075 3.047757 3.932849 2.268541 13 H 3.971701 4.228036 2.498555 3.968511 3.985665 14 H 3.028207 3.658188 3.024190 3.977226 2.642837 15 H 2.766187 4.640003 4.008783 3.035959 2.563922 16 H 3.339242 4.611961 3.342021 2.397636 3.675022 11 12 13 14 15 11 H 0.000000 12 H 2.641388 0.000000 13 H 4.940419 3.833415 0.000000 14 H 3.983650 2.578082 1.809055 0.000000 15 H 3.802264 4.042675 2.782639 2.392771 0.000000 16 H 4.260814 4.654555 2.539265 3.196438 1.793832 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 1.417577 -0.752875 -0.001336 2 6 0 1.256486 0.572627 -0.404207 3 6 0 0.458937 1.422618 0.363114 4 6 0 -1.442179 0.741480 -0.006355 5 6 0 -1.234146 -0.568918 -0.417787 6 6 0 -0.480379 -1.415600 0.361936 7 1 0 1.797887 -1.420330 -0.757526 8 1 0 1.379947 0.791435 -1.449532 9 1 0 -1.311679 -0.783975 -1.467132 10 1 0 -0.465054 -1.212600 1.419412 11 1 0 -0.280273 -2.440660 0.115091 12 1 0 1.752006 -0.997732 0.989581 13 1 0 0.352754 2.459017 0.101862 14 1 0 0.534880 1.233768 1.420299 15 1 0 -1.799351 0.933869 0.988114 16 1 0 -1.818889 1.441224 -0.732363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6014341 3.9379326 2.5164696 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 231.5543653311 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) = -231.591558933 A.U. after 15 cycles Convg = 0.3682D-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 0.007920792 0.016052424 -0.002303573 2 6 -0.002510488 -0.006663807 -0.005245910 3 6 -0.003865792 0.017783443 -0.002874805 4 6 0.002806583 0.001283954 -0.002246565 5 6 -0.002256948 -0.007052821 0.006455155 6 6 -0.005767733 -0.002487093 0.001800910 7 1 -0.004203692 -0.000727272 -0.001134716 8 1 0.001681377 -0.001546577 0.001144241 9 1 -0.000160782 0.001337255 0.001214933 10 1 -0.001464012 0.000341084 0.000718237 11 1 0.004023165 -0.002910763 0.005224456 12 1 0.002016620 -0.006221789 -0.001174505 13 1 0.001246066 -0.000093542 0.001640454 14 1 0.004585521 -0.010362504 0.000712432 15 1 -0.003897097 0.003028460 -0.004406976 16 1 -0.000153579 -0.001760450 0.000476233 ------------------------------------------------------------------- Cartesian Forces: Max 0.017783443 RMS 0.005011814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009944422 RMS 0.002911940 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20671 -0.00067 0.00750 0.01598 0.01635 Eigenvalues --- 0.02101 0.02277 0.02373 0.02433 0.02785 Eigenvalues --- 0.02986 0.03874 0.04282 0.05005 0.05474 Eigenvalues --- 0.05603 0.06124 0.06323 0.06637 0.06959 Eigenvalues --- 0.07469 0.08117 0.09305 0.10729 0.14029 Eigenvalues --- 0.16504 0.18512 0.25453 0.34429 0.34774 Eigenvalues --- 0.37047 0.37224 0.37283 0.37747 0.37759 Eigenvalues --- 0.38431 0.38566 0.39009 0.39066 0.41280 Eigenvalues --- 0.42394 0.798291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 1 0.58070 -0.54199 -0.25358 -0.24988 0.23256 R9 D27 D29 D1 D25 1 0.23144 0.10469 0.10200 -0.09703 0.09482 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06503 -0.24988 0.00486 -0.20671 2 R2 -0.00527 0.00227 -0.00106 -0.00067 3 R3 -0.00587 0.00368 -0.00028 0.00750 4 R4 -0.04509 0.23256 0.00412 0.01598 5 R5 -0.00693 -0.00262 0.00120 0.01635 6 R6 0.58760 -0.54199 0.00017 0.02101 7 R7 -0.00948 -0.00301 0.00204 0.02277 8 R8 -0.00887 -0.00402 0.00101 0.02373 9 R9 -0.04807 0.23144 0.00041 0.02433 10 R10 -0.00891 -0.00407 0.00049 0.02785 11 R11 -0.00943 -0.00299 -0.00524 0.02986 12 R12 0.06014 -0.25358 -0.00123 0.03874 13 R13 -0.00695 0.00130 0.00451 0.04282 14 R14 -0.00582 0.00364 0.00555 0.05005 15 R15 -0.00536 0.00215 -0.00006 0.05474 16 R16 -0.57970 0.58070 -0.00632 0.05603 17 A1 -0.04815 0.03801 0.00070 0.06124 18 A2 -0.03091 0.03240 0.00549 0.06323 19 A3 -0.01617 -0.00420 0.00315 0.06637 20 A4 -0.03703 0.03126 0.00589 0.06959 21 A5 0.01696 -0.01396 0.00806 0.07469 22 A6 0.01886 -0.01809 -0.00105 0.08117 23 A7 -0.10423 0.08560 -0.00687 0.09305 24 A8 0.04677 -0.03811 -0.00162 0.10729 25 A9 0.01610 -0.03781 -0.00354 0.14029 26 A10 -0.04006 0.00103 -0.00214 0.16504 27 A11 -0.00889 0.02846 -0.00948 0.18512 28 A12 0.03946 0.00077 0.00146 0.25453 29 A13 -0.09742 0.07595 0.00127 0.34429 30 A14 -0.01196 0.02450 0.00682 0.34774 31 A15 -0.03821 0.00392 0.00171 0.37047 32 A16 0.02468 -0.04208 0.00345 0.37224 33 A17 0.03096 -0.02421 -0.00125 0.37283 34 A18 0.03537 0.00213 0.00161 0.37747 35 A19 0.01129 -0.01626 0.00176 0.37759 36 A20 -0.00402 0.01066 0.00017 0.38431 37 A21 -0.00770 0.00352 0.00058 0.38566 38 A22 -0.01348 0.03017 0.00110 0.39009 39 A23 -0.04529 0.03138 0.00033 0.39066 40 A24 -0.01094 -0.00954 -0.00542 0.41280 41 A25 0.11412 -0.08125 0.00534 0.42394 42 A26 0.04543 -0.01443 0.01213 0.79829 43 A27 -0.00719 -0.01056 0.000001000.00000 44 A28 0.11516 -0.09364 0.000001000.00000 45 A29 -0.00858 -0.01352 0.000001000.00000 46 A30 0.03736 -0.00269 0.000001000.00000 47 D1 0.15595 -0.09703 0.000001000.00000 48 D2 0.15378 -0.09031 0.000001000.00000 49 D3 -0.00396 0.00843 0.000001000.00000 50 D4 -0.00612 0.01516 0.000001000.00000 51 D5 0.05575 -0.04342 0.000001000.00000 52 D6 0.15944 -0.08863 0.000001000.00000 53 D7 -0.00291 0.01973 0.000001000.00000 54 D8 0.05727 -0.04900 0.000001000.00000 55 D9 0.16096 -0.09421 0.000001000.00000 56 D10 -0.00139 0.01416 0.000001000.00000 57 D11 -0.01301 0.01713 0.000001000.00000 58 D12 -0.01442 -0.00092 0.000001000.00000 59 D13 0.01135 0.00942 0.000001000.00000 60 D14 -0.01965 0.00953 0.000001000.00000 61 D15 -0.02106 -0.00852 0.000001000.00000 62 D16 0.00472 0.00182 0.000001000.00000 63 D17 0.00714 0.01951 0.000001000.00000 64 D18 0.00573 0.00146 0.000001000.00000 65 D19 0.03151 0.01180 0.000001000.00000 66 D20 -0.07098 0.04625 0.000001000.00000 67 D21 -0.06794 0.05062 0.000001000.00000 68 D22 -0.00367 -0.01604 0.000001000.00000 69 D23 -0.00064 -0.01167 0.000001000.00000 70 D24 -0.16841 0.09045 0.000001000.00000 71 D25 -0.16537 0.09482 0.000001000.00000 72 D26 0.00533 -0.01543 0.000001000.00000 73 D27 -0.16144 0.10469 0.000001000.00000 74 D28 0.00317 -0.01812 0.000001000.00000 75 D29 -0.16360 0.10200 0.000001000.00000 76 D30 0.05241 -0.04691 0.000001000.00000 77 D31 0.05025 -0.04018 0.000001000.00000 78 D32 0.02335 -0.00521 0.000001000.00000 79 D33 0.01329 -0.01104 0.000001000.00000 80 D34 0.01992 0.00113 0.000001000.00000 81 D35 0.00367 -0.00377 0.000001000.00000 82 D36 -0.00640 -0.00960 0.000001000.00000 83 D37 0.00024 0.00257 0.000001000.00000 84 D38 0.01476 0.00649 0.000001000.00000 85 D39 0.00470 0.00066 0.000001000.00000 86 D40 0.01133 0.01283 0.000001000.00000 87 D41 -0.04498 0.04302 0.000001000.00000 88 D42 -0.04714 0.04033 0.000001000.00000 RFO step: Lambda0=1.141014405D-04 Lambda=-6.96926169D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12207118 RMS(Int)= 0.01388675 Iteration 2 RMS(Cart)= 0.01304686 RMS(Int)= 0.00200043 Iteration 3 RMS(Cart)= 0.00014369 RMS(Int)= 0.00199545 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00199545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00073 0.00000 0.00289 0.00206 2.63767 R2 2.03701 -0.00032 0.00000 -0.00154 -0.00154 2.03547 R3 2.02977 0.00053 0.00000 0.00216 0.00216 2.03194 R4 2.63707 -0.00553 0.00000 -0.00221 -0.00126 2.63581 R5 2.03163 0.00065 0.00000 0.00984 0.00984 2.04147 R6 3.87956 0.00090 0.00000 -0.06596 -0.06574 3.81382 R7 2.02972 0.00041 0.00000 0.00234 0.00234 2.03206 R8 2.03448 0.00124 0.00000 -0.00024 -0.00024 2.03424 R9 2.62508 0.00599 0.00000 0.00993 0.00943 2.63451 R10 2.02963 0.00134 0.00000 0.00240 0.00240 2.03203 R11 2.03410 -0.00024 0.00000 -0.00091 -0.00091 2.03320 R12 2.60001 -0.00019 0.00000 0.01704 0.01793 2.61793 R13 2.02949 0.00150 0.00000 0.00809 0.00809 2.03758 R14 2.03503 -0.00017 0.00000 -0.00056 -0.00056 2.03447 R15 2.02802 0.00035 0.00000 0.00220 0.00220 2.03022 R16 3.86051 0.00994 0.00000 -0.06607 -0.06663 3.79388 A1 2.01151 0.00167 0.00000 0.01708 0.01909 2.03060 A2 2.11659 -0.00093 0.00000 -0.02854 -0.02898 2.08761 A3 1.97815 0.00054 0.00000 -0.00279 -0.00285 1.97530 A4 2.07837 0.00371 0.00000 0.00463 0.00064 2.07901 A5 2.04994 -0.00125 0.00000 0.00798 0.00903 2.05897 A6 2.06724 -0.00259 0.00000 -0.02130 -0.01945 2.04779 A7 1.80103 -0.00002 0.00000 0.01178 0.00655 1.80757 A8 2.10655 -0.00039 0.00000 -0.03552 -0.03499 2.07156 A9 1.97446 0.00557 0.00000 0.04685 0.04816 2.02262 A10 1.75669 0.00131 0.00000 -0.00380 -0.00076 1.75593 A11 1.75569 -0.00858 0.00000 -0.01057 -0.01073 1.74496 A12 1.99883 -0.00073 0.00000 -0.00953 -0.00998 1.98885 A13 1.80041 0.00456 0.00000 0.05348 0.04619 1.84660 A14 1.65277 -0.00597 0.00000 0.01618 0.01953 1.67231 A15 1.80265 0.00039 0.00000 -0.04729 -0.04520 1.75746 A16 2.08635 0.00149 0.00000 -0.02451 -0.02487 2.06147 A17 2.05542 -0.00236 0.00000 0.01304 0.01534 2.07076 A18 1.97325 0.00140 0.00000 -0.00475 -0.00545 1.96781 A19 2.08828 -0.00015 0.00000 -0.02493 -0.02858 2.05970 A20 2.05723 -0.00051 0.00000 0.01587 0.01558 2.07281 A21 2.06014 -0.00006 0.00000 -0.01069 -0.00901 2.05113 A22 2.03565 0.00129 0.00000 0.01795 0.01820 2.05385 A23 2.16469 -0.00349 0.00000 -0.03448 -0.03522 2.12947 A24 1.98588 0.00099 0.00000 -0.01076 -0.01146 1.97442 A25 1.82592 0.00233 0.00000 0.01921 0.01139 1.83731 A26 1.82519 -0.00054 0.00000 -0.05192 -0.04868 1.77650 A27 1.62208 -0.00419 0.00000 0.05145 0.05453 1.67661 A28 1.78091 -0.00156 0.00000 0.04716 0.04276 1.82367 A29 1.67121 -0.00326 0.00000 -0.00259 -0.00367 1.66753 A30 1.66667 0.00733 0.00000 0.01172 0.01620 1.68286 D1 2.85059 0.00011 0.00000 0.08681 0.08479 2.93537 D2 0.15278 0.00110 0.00000 0.11298 0.11260 0.26539 D3 -0.93628 0.00244 0.00000 0.06384 0.06454 -0.87174 D4 2.64911 0.00343 0.00000 0.09001 0.09235 2.74146 D5 -1.25124 0.00396 0.00000 0.06361 0.06624 -1.18500 D6 3.09298 0.00252 0.00000 0.07688 0.07905 -3.11116 D7 0.62996 -0.00381 0.00000 0.07555 0.07655 0.70651 D8 1.44217 0.00332 0.00000 0.04469 0.04579 1.48796 D9 -0.49680 0.00188 0.00000 0.05796 0.05860 -0.43820 D10 -2.95982 -0.00445 0.00000 0.05663 0.05610 -2.90372 D11 0.39525 -0.00087 0.00000 -0.19310 -0.19325 0.20200 D12 2.52136 -0.00014 0.00000 -0.20076 -0.20043 2.32093 D13 -1.75405 -0.00039 0.00000 -0.21040 -0.20972 -1.96377 D14 2.58183 -0.00077 0.00000 -0.22913 -0.22947 2.35235 D15 -1.57525 -0.00004 0.00000 -0.23679 -0.23666 -1.81190 D16 0.43253 -0.00028 0.00000 -0.24643 -0.24594 0.18659 D17 -1.64710 -0.00380 0.00000 -0.24373 -0.24356 -1.89066 D18 0.47901 -0.00307 0.00000 -0.25139 -0.25074 0.22827 D19 2.48679 -0.00331 0.00000 -0.26103 -0.26003 2.22676 D20 0.91247 -0.00223 0.00000 0.08030 0.07959 0.99206 D21 -1.80855 -0.00036 0.00000 0.13353 0.13448 -1.67407 D22 -0.88949 0.00152 0.00000 0.03582 0.03673 -0.85276 D23 2.67268 0.00339 0.00000 0.08905 0.09161 2.76429 D24 2.88362 0.00018 0.00000 0.06439 0.06295 2.94657 D25 0.16260 0.00205 0.00000 0.11761 0.11784 0.28044 D26 0.48213 0.00275 0.00000 0.13797 0.13909 0.62122 D27 3.13505 0.00028 0.00000 0.07178 0.07462 -3.07352 D28 -3.08073 0.00077 0.00000 0.09095 0.09082 -2.98991 D29 -0.42781 -0.00170 0.00000 0.02476 0.02635 -0.40146 D30 0.85672 -0.00154 0.00000 0.12908 0.12727 0.98399 D31 -1.84108 -0.00056 0.00000 0.15524 0.15508 -1.68600 D32 0.41907 0.00089 0.00000 -0.19362 -0.19359 0.22548 D33 -1.65487 0.00088 0.00000 -0.22263 -0.22224 -1.87711 D34 2.62753 -0.00077 0.00000 -0.21311 -0.21252 2.41501 D35 -1.70248 -0.00184 0.00000 -0.19773 -0.19777 -1.90025 D36 2.50677 -0.00185 0.00000 -0.22674 -0.22642 2.28035 D37 0.50598 -0.00350 0.00000 -0.21722 -0.21670 0.28928 D38 2.57289 -0.00101 0.00000 -0.20156 -0.20133 2.37156 D39 0.49896 -0.00102 0.00000 -0.23057 -0.22998 0.26898 D40 -1.50183 -0.00267 0.00000 -0.22105 -0.22026 -1.72209 D41 -1.31214 0.00701 0.00000 0.10847 0.11176 -1.20039 D42 1.40818 0.00503 0.00000 0.06146 0.06349 1.47167 Item Value Threshold Converged? Maximum Force 0.009944 0.000450 NO RMS Force 0.002912 0.000300 NO Maximum Displacement 0.365025 0.001800 NO RMS Displacement 0.129444 0.001200 NO Predicted change in Energy=-5.267911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845312 1.013705 3.431171 2 6 0 0.456757 1.237297 2.980760 3 6 0 1.082919 0.262786 2.203752 4 6 0 1.346508 -1.270468 3.489336 5 6 0 0.590237 -0.954606 4.617106 6 6 0 -0.763768 -0.716237 4.446673 7 1 0 -1.214587 1.692249 4.181781 8 1 0 1.090434 1.888087 3.565543 9 1 0 1.078476 -0.479368 5.452791 10 1 0 -1.284255 -1.297093 3.704539 11 1 0 -1.394524 -0.408015 5.259919 12 1 0 -1.602152 0.700821 2.734413 13 1 0 2.096029 0.429596 1.884234 14 1 0 0.465056 -0.217612 1.464655 15 1 0 0.975501 -2.032528 2.827597 16 1 0 2.419120 -1.278518 3.573262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395796 0.000000 3 C 2.405933 1.394809 0.000000 4 C 3.166213 2.709094 2.018186 0.000000 5 C 2.709519 2.738592 2.747556 1.394123 0.000000 6 C 2.007633 2.730362 3.065850 2.382631 1.385351 7 H 1.077127 2.107801 3.351790 3.976981 3.233069 8 H 2.128313 1.080299 2.120409 3.169835 3.071953 9 H 3.164993 3.073177 3.332728 2.133737 1.078239 10 H 2.367949 3.158815 3.207662 2.639684 2.112769 11 H 2.380596 3.365837 3.990972 3.375210 2.156675 12 H 1.075256 2.141869 2.771837 3.626360 3.330397 13 H 3.374268 2.131188 1.075318 2.455271 3.413505 14 H 2.664656 2.101286 1.076476 2.446385 3.239874 15 H 3.599888 3.314258 2.381005 1.075305 2.124309 16 H 3.991364 3.245189 2.456951 1.075921 2.130574 6 7 8 9 10 6 C 0.000000 7 H 2.464591 0.000000 8 H 3.316167 2.393998 0.000000 9 H 2.112403 3.404339 3.027655 0.000000 10 H 1.076597 3.027999 3.975405 3.050829 0.000000 11 H 1.074348 2.367671 3.783915 2.481536 1.794945 12 H 2.375452 1.796667 3.057843 3.996023 2.243627 13 H 4.007177 4.222936 2.442379 3.820501 4.209665 14 H 3.263597 3.721766 3.039539 4.043518 3.040140 15 H 2.716447 4.528163 3.991115 3.051976 2.533059 16 H 3.348101 4.732819 3.434073 2.443071 3.705747 11 12 13 14 15 11 H 0.000000 12 H 2.766009 0.000000 13 H 4.927555 3.804328 0.000000 14 H 4.230641 2.594061 1.804161 0.000000 15 H 3.764605 3.758214 2.864886 2.326389 0.000000 16 H 4.259867 4.559833 2.423810 3.064329 1.791252 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 1.240224 -0.982468 0.088107 2 6 0 1.327445 0.314347 -0.420727 3 6 0 0.721767 1.359345 0.276858 4 6 0 -1.250242 0.972648 0.090512 5 6 0 -1.336645 -0.320085 -0.424228 6 6 0 -0.725193 -1.343565 0.281330 7 1 0 1.545949 -1.776615 -0.572244 8 1 0 1.445098 0.433000 -1.488025 9 1 0 -1.451512 -0.448107 -1.488659 10 1 0 -0.736304 -1.286003 1.356330 11 1 0 -0.698766 -2.352472 -0.086951 12 1 0 1.491383 -1.167457 1.117123 13 1 0 0.768846 2.351199 -0.135838 14 1 0 0.817761 1.326902 1.348554 15 1 0 -1.489081 1.121840 1.128288 16 1 0 -1.557506 1.796385 -0.529690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5692665 4.0042804 2.5084450 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 231.6704615151 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) = -231.595913818 A.U. after 16 cycles Convg = 0.6208D-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 0.006632422 0.019235434 -0.002694067 2 6 -0.003070411 -0.006826305 -0.003595994 3 6 -0.001048048 0.017143498 -0.003339569 4 6 0.005922120 -0.005307071 0.005153802 5 6 -0.004124164 -0.000747199 -0.002687161 6 6 -0.004892531 -0.004745569 0.006220914 7 1 -0.002235574 0.000357403 -0.001786181 8 1 -0.002267769 -0.002444066 -0.000518079 9 1 0.000204522 -0.001062416 -0.001903916 10 1 0.000936359 0.000298893 -0.000641429 11 1 0.003257506 -0.003834254 0.004234417 12 1 0.002007793 -0.005874353 0.000315713 13 1 0.000252834 -0.000747970 -0.000014419 14 1 0.001539411 -0.006997198 0.002547786 15 1 -0.002932836 0.003499063 -0.003540393 16 1 -0.000181635 -0.001947890 0.002248577 ------------------------------------------------------------------- Cartesian Forces: Max 0.019235434 RMS 0.005009498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011350259 RMS 0.002679532 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20795 0.00206 0.00553 0.00838 0.01654 Eigenvalues --- 0.02088 0.02266 0.02355 0.02411 0.02758 Eigenvalues --- 0.03239 0.03881 0.04503 0.05231 0.05442 Eigenvalues --- 0.05762 0.06107 0.06417 0.06652 0.07266 Eigenvalues --- 0.07713 0.08253 0.09313 0.10531 0.14068 Eigenvalues --- 0.16924 0.18650 0.25478 0.34492 0.34796 Eigenvalues --- 0.37093 0.37284 0.37492 0.37756 0.37932 Eigenvalues --- 0.38453 0.38570 0.39032 0.39071 0.41475 Eigenvalues --- 0.42571 0.798451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.58476 -0.53671 -0.25342 -0.25058 0.23153 R4 D27 D29 D9 D25 1 0.23046 0.10408 0.10076 -0.09976 0.09867 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06376 -0.25058 0.00361 -0.20795 2 R2 -0.00528 0.00212 0.00549 0.00206 3 R3 -0.00585 0.00371 0.00257 0.00553 4 R4 -0.04484 0.23046 0.00237 0.00838 5 R5 -0.00683 -0.00312 0.00030 0.01654 6 R6 0.58656 -0.53671 0.00000 0.02088 7 R7 -0.00945 -0.00302 0.00068 0.02266 8 R8 -0.00887 -0.00394 0.00052 0.02355 9 R9 -0.04710 0.23153 0.00014 0.02411 10 R10 -0.00889 -0.00390 0.00099 0.02758 11 R11 -0.00944 -0.00319 0.00195 0.03239 12 R12 0.06075 -0.25342 0.00004 0.03881 13 R13 -0.00687 0.00106 0.00077 0.04503 14 R14 -0.00582 0.00345 0.00107 0.05231 15 R15 -0.00533 0.00202 -0.00046 0.05442 16 R16 -0.58142 0.58476 -0.00224 0.05762 17 A1 -0.04946 0.03993 0.00078 0.06107 18 A2 -0.03233 0.03197 0.00157 0.06417 19 A3 -0.01772 -0.00276 -0.00188 0.06652 20 A4 -0.02582 0.02030 -0.00404 0.07266 21 A5 0.01085 -0.01036 -0.00532 0.07713 22 A6 0.01351 -0.01220 0.00500 0.08253 23 A7 -0.10230 0.08127 -0.00287 0.09313 24 A8 0.04171 -0.03560 -0.00054 0.10531 25 A9 0.02015 -0.04279 -0.00198 0.14068 26 A10 -0.04069 0.00512 -0.00226 0.16924 27 A11 -0.00878 0.03091 -0.00230 0.18650 28 A12 0.03871 0.00195 0.00027 0.25478 29 A13 -0.09985 0.07978 0.00166 0.34492 30 A14 -0.01107 0.02524 0.00338 0.34796 31 A15 -0.03704 0.00036 -0.00023 0.37093 32 A16 0.02450 -0.04470 -0.00041 0.37284 33 A17 0.03536 -0.02499 -0.00187 0.37492 34 A18 0.03558 0.00279 0.00096 0.37756 35 A19 -0.00114 -0.00485 0.00218 0.37932 36 A20 0.00170 0.00455 0.00060 0.38453 37 A21 -0.00168 -0.00177 0.00000 0.38570 38 A22 -0.01981 0.03621 0.00090 0.39032 39 A23 -0.04703 0.03315 -0.00011 0.39071 40 A24 -0.01289 -0.00699 -0.00209 0.41475 41 A25 0.11726 -0.08565 0.00199 0.42571 42 A26 0.04364 -0.01172 0.02078 0.79845 43 A27 -0.00692 -0.01021 0.000001000.00000 44 A28 0.11635 -0.09302 0.000001000.00000 45 A29 -0.00841 -0.01536 0.000001000.00000 46 A30 0.03837 -0.00854 0.000001000.00000 47 D1 0.15588 -0.09226 0.000001000.00000 48 D2 0.15542 -0.08375 0.000001000.00000 49 D3 -0.00404 0.01318 0.000001000.00000 50 D4 -0.00451 0.02169 0.000001000.00000 51 D5 0.06179 -0.04710 0.000001000.00000 52 D6 0.16149 -0.09172 0.000001000.00000 53 D7 -0.00076 0.01987 0.000001000.00000 54 D8 0.06164 -0.05514 0.000001000.00000 55 D9 0.16134 -0.09976 0.000001000.00000 56 D10 -0.00092 0.01184 0.000001000.00000 57 D11 -0.00682 0.00854 0.000001000.00000 58 D12 -0.01391 -0.00647 0.000001000.00000 59 D13 0.01284 0.00291 0.000001000.00000 60 D14 -0.01683 0.00260 0.000001000.00000 61 D15 -0.02392 -0.01241 0.000001000.00000 62 D16 0.00282 -0.00303 0.000001000.00000 63 D17 0.00962 0.01542 0.000001000.00000 64 D18 0.00254 0.00041 0.000001000.00000 65 D19 0.02928 0.00979 0.000001000.00000 66 D20 -0.06916 0.05013 0.000001000.00000 67 D21 -0.06619 0.05525 0.000001000.00000 68 D22 -0.00321 -0.01138 0.000001000.00000 69 D23 -0.00024 -0.00625 0.000001000.00000 70 D24 -0.16728 0.09355 0.000001000.00000 71 D25 -0.16431 0.09867 0.000001000.00000 72 D26 0.00571 -0.02013 0.000001000.00000 73 D27 -0.15929 0.10408 0.000001000.00000 74 D28 0.00370 -0.02345 0.000001000.00000 75 D29 -0.16130 0.10076 0.000001000.00000 76 D30 0.05165 -0.04259 0.000001000.00000 77 D31 0.05119 -0.03408 0.000001000.00000 78 D32 0.01197 -0.00208 0.000001000.00000 79 D33 0.00530 -0.01059 0.000001000.00000 80 D34 0.01382 0.00043 0.000001000.00000 81 D35 -0.00110 -0.00586 0.000001000.00000 82 D36 -0.00777 -0.01437 0.000001000.00000 83 D37 0.00074 -0.00335 0.000001000.00000 84 D38 0.00993 0.00242 0.000001000.00000 85 D39 0.00326 -0.00609 0.000001000.00000 86 D40 0.01177 0.00492 0.000001000.00000 87 D41 -0.04697 0.04028 0.000001000.00000 88 D42 -0.04898 0.03696 0.000001000.00000 RFO step: Lambda0=6.253824795D-05 Lambda=-6.44687093D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06434622 RMS(Int)= 0.00473939 Iteration 2 RMS(Cart)= 0.00440404 RMS(Int)= 0.00097259 Iteration 3 RMS(Cart)= 0.00002730 RMS(Int)= 0.00097217 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63767 -0.00392 0.00000 0.00301 0.00280 2.64048 R2 2.03547 -0.00025 0.00000 -0.00406 -0.00406 2.03142 R3 2.03194 0.00009 0.00000 -0.00047 -0.00047 2.03147 R4 2.63581 -0.00409 0.00000 -0.02558 -0.02558 2.61023 R5 2.04147 -0.00308 0.00000 0.00052 0.00052 2.04199 R6 3.81382 0.00504 0.00000 0.00942 0.00922 3.82304 R7 2.03206 0.00013 0.00000 -0.00266 -0.00266 2.02940 R8 2.03424 0.00049 0.00000 0.00115 0.00115 2.03539 R9 2.63451 0.00025 0.00000 -0.00607 -0.00611 2.62840 R10 2.03203 0.00071 0.00000 0.00056 0.00056 2.03259 R11 2.03320 0.00001 0.00000 -0.00132 -0.00132 2.03188 R12 2.61793 -0.00162 0.00000 0.00371 0.00403 2.62196 R13 2.03758 -0.00185 0.00000 0.01050 0.01050 2.04807 R14 2.03447 -0.00017 0.00000 -0.00047 -0.00047 2.03400 R15 2.03022 0.00019 0.00000 -0.00072 -0.00072 2.02951 R16 3.79388 0.01135 0.00000 0.03300 0.03315 3.82702 A1 2.03060 0.00051 0.00000 0.02067 0.01960 2.05020 A2 2.08761 0.00025 0.00000 -0.00833 -0.00953 2.07809 A3 1.97530 0.00057 0.00000 0.01640 0.01728 1.99258 A4 2.07901 0.00543 0.00000 -0.02556 -0.02571 2.05331 A5 2.05897 -0.00349 0.00000 -0.01225 -0.01386 2.04511 A6 2.04779 -0.00184 0.00000 0.00296 0.00122 2.04901 A7 1.80757 0.00119 0.00000 -0.00121 -0.00138 1.80619 A8 2.07156 0.00020 0.00000 0.04451 0.04297 2.11453 A9 2.02262 0.00277 0.00000 0.02534 0.02335 2.04597 A10 1.75593 0.00094 0.00000 -0.02197 -0.02143 1.73450 A11 1.74496 -0.00697 0.00000 -0.09691 -0.09693 1.64803 A12 1.98885 -0.00001 0.00000 0.00547 0.00137 1.99022 A13 1.84660 0.00022 0.00000 -0.03010 -0.03034 1.81626 A14 1.67231 -0.00468 0.00000 -0.08686 -0.08569 1.58662 A15 1.75746 0.00328 0.00000 0.02697 0.02710 1.78456 A16 2.06147 0.00141 0.00000 0.03854 0.03495 2.09643 A17 2.07076 -0.00170 0.00000 -0.00958 -0.00964 2.06112 A18 1.96781 0.00103 0.00000 0.02779 0.02728 1.99509 A19 2.05970 0.00473 0.00000 0.01223 0.01093 2.07063 A20 2.07281 -0.00376 0.00000 -0.02942 -0.02906 2.04375 A21 2.05113 -0.00069 0.00000 0.00155 0.00191 2.05304 A22 2.05385 -0.00036 0.00000 -0.02681 -0.02751 2.02634 A23 2.12947 -0.00239 0.00000 -0.03583 -0.03486 2.09460 A24 1.97442 0.00132 0.00000 0.03812 0.03581 2.01023 A25 1.83731 0.00046 0.00000 0.00778 0.00683 1.84414 A26 1.77650 0.00231 0.00000 0.04190 0.04148 1.81799 A27 1.67661 -0.00490 0.00000 -0.09588 -0.09619 1.58042 A28 1.82367 -0.00137 0.00000 -0.04997 -0.04938 1.77429 A29 1.66753 -0.00196 0.00000 0.01386 0.01226 1.67980 A30 1.68286 0.00625 0.00000 0.09133 0.09080 1.77367 D1 2.93537 0.00025 0.00000 0.11295 0.11317 3.04854 D2 0.26539 0.00056 0.00000 0.19102 0.19086 0.45624 D3 -0.87174 0.00251 0.00000 0.16366 0.16377 -0.70797 D4 2.74146 0.00282 0.00000 0.24173 0.24146 2.98292 D5 -1.18500 0.00344 0.00000 -0.01996 -0.01921 -1.20421 D6 -3.11116 0.00139 0.00000 -0.01263 -0.01164 -3.12281 D7 0.70651 -0.00298 0.00000 -0.12515 -0.12566 0.58085 D8 1.48796 0.00268 0.00000 -0.10153 -0.10111 1.38685 D9 -0.43820 0.00063 0.00000 -0.09420 -0.09354 -0.53174 D10 -2.90372 -0.00374 0.00000 -0.20671 -0.20756 -3.11128 D11 0.20200 -0.00054 0.00000 -0.01753 -0.01726 0.18474 D12 2.32093 -0.00080 0.00000 -0.01892 -0.01702 2.30390 D13 -1.96377 -0.00027 0.00000 -0.00683 -0.00603 -1.96980 D14 2.35235 0.00052 0.00000 0.02182 0.02048 2.37283 D15 -1.81190 0.00027 0.00000 0.02043 0.02071 -1.79119 D16 0.18659 0.00079 0.00000 0.03252 0.03171 0.21830 D17 -1.89066 -0.00130 0.00000 -0.00781 -0.00798 -1.89864 D18 0.22827 -0.00156 0.00000 -0.00920 -0.00775 0.22052 D19 2.22676 -0.00103 0.00000 0.00289 0.00324 2.23001 D20 0.99206 -0.00210 0.00000 0.07785 0.07773 1.06979 D21 -1.67407 -0.00255 0.00000 0.11224 0.11174 -1.56233 D22 -0.85276 0.00283 0.00000 0.18559 0.18684 -0.66592 D23 2.76429 0.00239 0.00000 0.21998 0.22085 2.98514 D24 2.94657 0.00127 0.00000 0.08549 0.08557 3.03214 D25 0.28044 0.00083 0.00000 0.11988 0.11958 0.40002 D26 0.62122 0.00067 0.00000 -0.06290 -0.06247 0.55874 D27 -3.07352 -0.00180 0.00000 -0.10077 -0.10087 3.10879 D28 -2.98991 0.00025 0.00000 -0.10539 -0.10510 -3.09501 D29 -0.40146 -0.00223 0.00000 -0.14326 -0.14350 -0.54496 D30 0.98399 -0.00312 0.00000 0.04668 0.04689 1.03088 D31 -1.68600 -0.00282 0.00000 0.12475 0.12458 -1.56142 D32 0.22548 -0.00007 0.00000 -0.03796 -0.03828 0.18719 D33 -1.87711 0.00138 0.00000 -0.00110 -0.00088 -1.87799 D34 2.41501 -0.00062 0.00000 -0.05654 -0.05797 2.35704 D35 -1.90025 -0.00188 0.00000 -0.08315 -0.08354 -1.98379 D36 2.28035 -0.00043 0.00000 -0.04629 -0.04614 2.23421 D37 0.28928 -0.00243 0.00000 -0.10172 -0.10323 0.18605 D38 2.37156 -0.00159 0.00000 -0.08240 -0.08157 2.29000 D39 0.26898 -0.00015 0.00000 -0.04554 -0.04416 0.22482 D40 -1.72209 -0.00214 0.00000 -0.10097 -0.10125 -1.82334 D41 -1.20039 0.00400 0.00000 -0.03840 -0.03839 -1.23878 D42 1.47167 0.00357 0.00000 -0.08089 -0.08102 1.39065 Item Value Threshold Converged? Maximum Force 0.011350 0.000450 NO RMS Force 0.002680 0.000300 NO Maximum Displacement 0.228701 0.001800 NO RMS Displacement 0.065608 0.001200 NO Predicted change in Energy=-4.814280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831241 1.023407 3.418743 2 6 0 0.483557 1.254462 3.006055 3 6 0 1.085690 0.294102 2.216715 4 6 0 1.325031 -1.270285 3.476953 5 6 0 0.585100 -0.915813 4.600088 6 6 0 -0.780287 -0.712816 4.460022 7 1 0 -1.267069 1.728134 4.103573 8 1 0 1.118465 1.818881 3.673858 9 1 0 1.099321 -0.358345 5.374306 10 1 0 -1.273941 -1.311327 3.713956 11 1 0 -1.377806 -0.468065 5.318203 12 1 0 -1.530045 0.597062 2.721935 13 1 0 2.099972 0.406028 1.882067 14 1 0 0.454909 -0.246924 1.531503 15 1 0 0.910134 -1.943274 2.747662 16 1 0 2.394650 -1.325131 3.571893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397280 0.000000 3 C 2.377264 1.381273 0.000000 4 C 3.148638 2.702624 2.023065 0.000000 5 C 2.676223 2.694688 2.719365 1.390892 0.000000 6 C 2.025174 2.753453 3.086775 2.389469 1.387482 7 H 1.074979 2.119812 3.339485 4.012750 3.266116 8 H 2.121136 1.080573 2.109335 3.102320 2.936142 9 H 3.075798 2.930686 3.224322 2.117198 1.083793 10 H 2.394601 3.189545 3.222886 2.610079 2.097067 11 H 2.476120 3.431880 4.033477 3.367356 2.137561 12 H 1.075006 2.137169 2.681250 3.494067 3.207816 13 H 3.366681 2.143826 1.073911 2.440128 3.380790 14 H 2.613350 2.104587 1.077084 2.364141 3.143338 15 H 3.504844 3.236395 2.306203 1.075602 2.143083 16 H 3.993177 3.259870 2.484310 1.075223 2.121132 6 7 8 9 10 6 C 0.000000 7 H 2.514409 0.000000 8 H 3.260798 2.425626 0.000000 9 H 2.120021 3.401170 2.762644 0.000000 10 H 1.076347 3.064339 3.939977 3.049148 0.000000 11 H 1.073968 2.512146 3.763690 2.480190 1.815347 12 H 2.301926 1.804828 3.068160 3.855054 2.166020 13 H 4.024122 4.245000 2.483953 3.712318 4.205760 14 H 3.212318 3.671731 3.049187 3.898053 2.980768 15 H 2.702541 4.478610 3.880084 3.073606 2.470479 16 H 3.353197 4.797218 3.394681 2.421001 3.671367 11 12 13 14 15 11 H 0.000000 12 H 2.810388 0.000000 13 H 4.966489 3.730804 0.000000 14 H 4.212701 2.463632 1.804294 0.000000 15 H 3.744142 3.522563 2.772037 2.136323 0.000000 16 H 4.244477 4.452021 2.437060 3.014684 1.806998 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 1.055083 1.163851 -0.105965 2 6 0 1.357758 -0.089708 0.431965 3 6 0 0.951464 -1.205195 -0.274101 4 6 0 -1.063762 -1.165182 -0.100735 5 6 0 -1.331196 0.085414 0.446138 6 6 0 -0.962881 1.216258 -0.268455 7 1 0 1.293790 2.028435 0.486566 8 1 0 1.393972 -0.168883 1.509024 9 1 0 -1.349225 0.157825 1.527360 10 1 0 -0.996268 1.130477 -1.340858 11 1 0 -1.185873 2.192781 0.118952 12 1 0 1.154719 1.315336 -1.165570 13 1 0 1.139321 -2.195721 0.095835 14 1 0 0.943893 -1.132419 -1.348697 15 1 0 -1.175036 -1.326753 -1.158294 16 1 0 -1.258085 -2.033705 0.502599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5844213 4.0450306 2.5417446 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 232.5112834121 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) = -231.595430097 A.U. after 15 cycles Convg = 0.9874D-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 0.001750497 0.010799977 -0.002238837 2 6 -0.008633504 -0.007695441 0.001775700 3 6 0.004135872 0.007951240 -0.008108193 4 6 0.003920159 -0.003679608 0.010577457 5 6 0.001285638 -0.004802533 -0.006969263 6 6 0.006175969 -0.003356610 0.007737990 7 1 -0.002025554 -0.002250487 0.001809839 8 1 -0.002645984 0.004651236 -0.006971159 9 1 -0.002899465 -0.008612885 -0.000054095 10 1 -0.002694903 0.000279223 0.002416007 11 1 -0.000653150 0.002130825 -0.000702701 12 1 0.000950031 0.004151218 -0.002949409 13 1 0.000706543 0.001358192 0.001051319 14 1 0.001319066 0.002402428 -0.001093115 15 1 -0.000720858 -0.002886399 0.005006871 16 1 0.000029642 -0.000440378 -0.001288411 ------------------------------------------------------------------- Cartesian Forces: Max 0.010799977 RMS 0.004556886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016395993 RMS 0.003017394 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20831 0.00296 0.00802 0.01428 0.01735 Eigenvalues --- 0.02138 0.02263 0.02381 0.02429 0.02862 Eigenvalues --- 0.03324 0.04163 0.04504 0.05285 0.05460 Eigenvalues --- 0.05776 0.06187 0.06469 0.06693 0.07449 Eigenvalues --- 0.07790 0.08555 0.09410 0.10280 0.14208 Eigenvalues --- 0.16932 0.18629 0.25561 0.34507 0.34885 Eigenvalues --- 0.37096 0.37291 0.37495 0.37763 0.37945 Eigenvalues --- 0.38455 0.38575 0.39035 0.39071 0.41474 Eigenvalues --- 0.42674 0.816181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.58220 -0.53549 -0.25375 -0.25088 0.23217 R4 D27 D29 D9 D25 1 0.23060 0.10409 0.10145 -0.10145 0.09815 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06432 -0.25088 -0.00167 -0.20831 2 R2 -0.00530 0.00218 -0.00107 0.00296 3 R3 -0.00583 0.00373 0.00108 0.00802 4 R4 -0.04532 0.23060 0.00256 0.01428 5 R5 -0.00682 -0.00313 0.00206 0.01735 6 R6 0.58793 -0.53549 0.00160 0.02138 7 R7 -0.00943 -0.00298 0.00022 0.02263 8 R8 -0.00882 -0.00395 -0.00051 0.02381 9 R9 -0.04713 0.23217 0.00208 0.02429 10 R10 -0.00885 -0.00388 0.00400 0.02862 11 R11 -0.00941 -0.00317 -0.00195 0.03324 12 R12 0.06113 -0.25375 -0.00636 0.04163 13 R13 -0.00677 0.00101 0.00091 0.04504 14 R14 -0.00581 0.00347 -0.00319 0.05285 15 R15 -0.00532 0.00204 0.00211 0.05460 16 R16 -0.57845 0.58220 0.00040 0.05776 17 A1 -0.05336 0.04217 -0.00353 0.06187 18 A2 -0.02372 0.02591 -0.00350 0.06469 19 A3 -0.01440 -0.00446 0.00180 0.06693 20 A4 -0.02302 0.01804 0.00430 0.07449 21 A5 0.00945 -0.00934 0.00176 0.07790 22 A6 0.01182 -0.01070 -0.00718 0.08555 23 A7 -0.10290 0.08205 0.00709 0.09410 24 A8 0.03770 -0.03274 0.00064 0.10280 25 A9 0.01194 -0.03632 -0.00115 0.14208 26 A10 -0.03616 0.00147 0.00296 0.16932 27 A11 -0.00904 0.03180 0.00027 0.18629 28 A12 0.03237 0.00696 -0.00257 0.25561 29 A13 -0.10180 0.08245 0.00022 0.34507 30 A14 -0.01051 0.02437 0.00235 0.34885 31 A15 -0.03577 -0.00176 0.00077 0.37096 32 A16 0.01566 -0.03786 0.00121 0.37291 33 A17 0.03378 -0.02452 0.00152 0.37495 34 A18 0.03171 0.00510 -0.00143 0.37763 35 A19 -0.00434 -0.00253 -0.00226 0.37945 36 A20 0.00360 0.00343 -0.00070 0.38455 37 A21 -0.00024 -0.00269 -0.00119 0.38575 38 A22 -0.02158 0.03712 -0.00117 0.39035 39 A23 -0.05158 0.03725 -0.00017 0.39071 40 A24 -0.01595 -0.00428 0.00415 0.41474 41 A25 0.11588 -0.08726 0.00233 0.42674 42 A26 0.04070 -0.00948 0.02215 0.81618 43 A27 -0.00452 -0.01031 0.000001000.00000 44 A28 0.11510 -0.09328 0.000001000.00000 45 A29 -0.00339 -0.01792 0.000001000.00000 46 A30 0.04138 -0.01026 0.000001000.00000 47 D1 0.15861 -0.09501 0.000001000.00000 48 D2 0.15803 -0.08789 0.000001000.00000 49 D3 -0.00150 0.01128 0.000001000.00000 50 D4 -0.00208 0.01840 0.000001000.00000 51 D5 0.06101 -0.04855 0.000001000.00000 52 D6 0.16385 -0.09476 0.000001000.00000 53 D7 -0.00494 0.02348 0.000001000.00000 54 D8 0.06081 -0.05523 0.000001000.00000 55 D9 0.16365 -0.10145 0.000001000.00000 56 D10 -0.00514 0.01679 0.000001000.00000 57 D11 -0.00663 0.00817 0.000001000.00000 58 D12 -0.01091 -0.00986 0.000001000.00000 59 D13 0.01489 0.00121 0.000001000.00000 60 D14 -0.01863 0.00355 0.000001000.00000 61 D15 -0.02291 -0.01448 0.000001000.00000 62 D16 0.00289 -0.00342 0.000001000.00000 63 D17 0.00670 0.01790 0.000001000.00000 64 D18 0.00242 -0.00013 0.000001000.00000 65 D19 0.02823 0.01094 0.000001000.00000 66 D20 -0.06901 0.05185 0.000001000.00000 67 D21 -0.06698 0.05623 0.000001000.00000 68 D22 0.00230 -0.01625 0.000001000.00000 69 D23 0.00432 -0.01187 0.000001000.00000 70 D24 -0.16591 0.09377 0.000001000.00000 71 D25 -0.16389 0.09815 0.000001000.00000 72 D26 0.00113 -0.01725 0.000001000.00000 73 D27 -0.15990 0.10409 0.000001000.00000 74 D28 0.00020 -0.01989 0.000001000.00000 75 D29 -0.16083 0.10145 0.000001000.00000 76 D30 0.05491 -0.04468 0.000001000.00000 77 D31 0.05432 -0.03755 0.000001000.00000 78 D32 0.01081 -0.00139 0.000001000.00000 79 D33 0.00730 -0.01307 0.000001000.00000 80 D34 0.01547 -0.00106 0.000001000.00000 81 D35 -0.00626 -0.00167 0.000001000.00000 82 D36 -0.00977 -0.01335 0.000001000.00000 83 D37 -0.00161 -0.00134 0.000001000.00000 84 D38 0.00474 0.00711 0.000001000.00000 85 D39 0.00123 -0.00456 0.000001000.00000 86 D40 0.00939 0.00744 0.000001000.00000 87 D41 -0.05127 0.04282 0.000001000.00000 88 D42 -0.05221 0.04019 0.000001000.00000 RFO step: Lambda0=1.335634991D-05 Lambda=-5.24749909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03952439 RMS(Int)= 0.00120657 Iteration 2 RMS(Cart)= 0.00106637 RMS(Int)= 0.00051025 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00051025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64048 -0.00255 0.00000 -0.01906 -0.01899 2.62149 R2 2.03142 0.00050 0.00000 0.00028 0.00028 2.03169 R3 2.03147 -0.00035 0.00000 0.00054 0.00054 2.03201 R4 2.61023 0.00273 0.00000 0.00672 0.00671 2.61694 R5 2.04199 -0.00343 0.00000 -0.00271 -0.00271 2.03927 R6 3.82304 0.01640 0.00000 0.06325 0.06345 3.88649 R7 2.02940 0.00048 0.00000 0.00058 0.00058 2.02998 R8 2.03539 -0.00128 0.00000 -0.00270 -0.00270 2.03269 R9 2.62840 -0.00384 0.00000 0.00469 0.00477 2.63318 R10 2.03259 -0.00131 0.00000 -0.00143 -0.00143 2.03116 R11 2.03188 -0.00006 0.00000 -0.00013 -0.00013 2.03175 R12 2.62196 0.00029 0.00000 0.00816 0.00798 2.62994 R13 2.04807 -0.00584 0.00000 -0.01057 -0.01057 2.03750 R14 2.03400 -0.00059 0.00000 -0.00078 -0.00078 2.03322 R15 2.02951 0.00029 0.00000 0.00109 0.00109 2.03060 R16 3.82702 0.01094 0.00000 0.04334 0.04317 3.87019 A1 2.05020 0.00174 0.00000 0.02862 0.02647 2.07667 A2 2.07809 -0.00132 0.00000 -0.01666 -0.01580 2.06229 A3 1.99258 -0.00066 0.00000 -0.01032 -0.00905 1.98353 A4 2.05331 0.00584 0.00000 0.03619 0.03642 2.08973 A5 2.04511 -0.00204 0.00000 0.00290 0.00240 2.04750 A6 2.04901 -0.00289 0.00000 -0.01308 -0.01420 2.03481 A7 1.80619 -0.00020 0.00000 -0.02567 -0.02583 1.78036 A8 2.11453 0.00024 0.00000 -0.00960 -0.00990 2.10463 A9 2.04597 -0.00127 0.00000 0.01401 0.01431 2.06028 A10 1.73450 0.00166 0.00000 -0.00296 -0.00353 1.73097 A11 1.64803 0.00013 0.00000 0.02519 0.02563 1.67366 A12 1.99022 0.00016 0.00000 -0.00076 -0.00079 1.98943 A13 1.81626 -0.00081 0.00000 0.01672 0.01719 1.83345 A14 1.58662 0.00115 0.00000 0.05872 0.05951 1.64613 A15 1.78456 0.00226 0.00000 -0.02207 -0.02230 1.76226 A16 2.09643 -0.00149 0.00000 -0.03826 -0.03953 2.05690 A17 2.06112 0.00011 0.00000 0.01593 0.01573 2.07685 A18 1.99509 0.00002 0.00000 -0.00744 -0.00757 1.98752 A19 2.07063 0.00481 0.00000 -0.02307 -0.02356 2.04708 A20 2.04375 -0.00141 0.00000 0.01735 0.01738 2.06113 A21 2.05304 -0.00325 0.00000 -0.00158 -0.00124 2.05180 A22 2.02634 0.00006 0.00000 0.00130 0.00060 2.02694 A23 2.09460 0.00067 0.00000 0.01031 0.01090 2.10551 A24 2.01023 -0.00078 0.00000 -0.01756 -0.01761 1.99262 A25 1.84414 -0.00218 0.00000 -0.04237 -0.04198 1.80216 A26 1.81799 0.00019 0.00000 -0.05094 -0.05050 1.76749 A27 1.58042 0.00230 0.00000 0.09203 0.09208 1.67250 A28 1.77429 0.00338 0.00000 0.04132 0.04146 1.81576 A29 1.67980 -0.00215 0.00000 0.00870 0.00822 1.68802 A30 1.77367 -0.00135 0.00000 -0.04059 -0.04076 1.73290 D1 3.04854 -0.00242 0.00000 -0.03219 -0.03250 3.01604 D2 0.45624 -0.00316 0.00000 -0.07586 -0.07648 0.37976 D3 -0.70797 -0.00302 0.00000 -0.03270 -0.03280 -0.74078 D4 2.98292 -0.00377 0.00000 -0.07637 -0.07678 2.90613 D5 -1.20421 0.00205 0.00000 -0.02410 -0.02446 -1.22868 D6 -3.12281 -0.00002 0.00000 0.00291 0.00275 -3.12006 D7 0.58085 0.00163 0.00000 -0.00422 -0.00434 0.57651 D8 1.38685 0.00307 0.00000 0.02476 0.02430 1.41115 D9 -0.53174 0.00100 0.00000 0.05178 0.05151 -0.48023 D10 -3.11128 0.00265 0.00000 0.04464 0.04443 -3.06685 D11 0.18474 -0.00122 0.00000 -0.03805 -0.03838 0.14636 D12 2.30390 -0.00257 0.00000 -0.05736 -0.05684 2.24706 D13 -1.96980 -0.00200 0.00000 -0.05314 -0.05314 -2.02293 D14 2.37283 -0.00035 0.00000 -0.05933 -0.05969 2.31314 D15 -1.79119 -0.00171 0.00000 -0.07864 -0.07816 -1.86935 D16 0.21830 -0.00113 0.00000 -0.07442 -0.07445 0.14385 D17 -1.89864 0.00011 0.00000 -0.05508 -0.05540 -1.95404 D18 0.22052 -0.00124 0.00000 -0.07438 -0.07386 0.14666 D19 2.23001 -0.00066 0.00000 -0.07017 -0.07016 2.15985 D20 1.06979 -0.00414 0.00000 -0.01832 -0.01839 1.05140 D21 -1.56233 -0.00346 0.00000 -0.00321 -0.00329 -1.56562 D22 -0.66592 -0.00448 0.00000 -0.08637 -0.08577 -0.75170 D23 2.98514 -0.00381 0.00000 -0.07125 -0.07067 2.91447 D24 3.03214 -0.00185 0.00000 -0.02637 -0.02631 3.00584 D25 0.40002 -0.00117 0.00000 -0.01126 -0.01121 0.38881 D26 0.55874 0.00194 0.00000 0.06312 0.06314 0.62188 D27 3.10879 0.00158 0.00000 0.04669 0.04642 -3.12798 D28 -3.09501 0.00180 0.00000 0.05336 0.05357 -3.04144 D29 -0.54496 0.00145 0.00000 0.03694 0.03685 -0.50811 D30 1.03088 -0.00208 0.00000 0.04600 0.04607 1.07694 D31 -1.56142 -0.00283 0.00000 0.00234 0.00209 -1.55933 D32 0.18719 -0.00076 0.00000 -0.01459 -0.01374 0.17345 D33 -1.87799 -0.00099 0.00000 -0.02824 -0.02758 -1.90557 D34 2.35704 0.00076 0.00000 -0.00306 -0.00247 2.35457 D35 -1.98379 -0.00177 0.00000 -0.00036 -0.00140 -1.98520 D36 2.23421 -0.00200 0.00000 -0.01401 -0.01524 2.21897 D37 0.18605 -0.00025 0.00000 0.01117 0.00987 0.19593 D38 2.29000 -0.00177 0.00000 -0.00914 -0.00892 2.28108 D39 0.22482 -0.00200 0.00000 -0.02279 -0.02275 0.20207 D40 -1.82334 -0.00024 0.00000 0.00240 0.00236 -1.82098 D41 -1.23878 0.00255 0.00000 0.02986 0.03001 -1.20877 D42 1.39065 0.00242 0.00000 0.02010 0.02045 1.41110 Item Value Threshold Converged? Maximum Force 0.016396 0.000450 NO RMS Force 0.003017 0.000300 NO Maximum Displacement 0.137705 0.001800 NO RMS Displacement 0.039518 0.001200 NO Predicted change in Energy=-2.925982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855211 1.033148 3.397740 2 6 0 0.459530 1.239326 3.006130 3 6 0 1.089292 0.308251 2.197280 4 6 0 1.326235 -1.281981 3.479776 5 6 0 0.606869 -0.935986 4.621884 6 6 0 -0.757792 -0.707956 4.471726 7 1 0 -1.295033 1.699705 4.117569 8 1 0 1.091438 1.806481 3.672135 9 1 0 1.120189 -0.395552 5.400952 10 1 0 -1.265604 -1.327467 3.753417 11 1 0 -1.361829 -0.425905 5.314482 12 1 0 -1.552272 0.669932 2.663958 13 1 0 2.113144 0.444271 1.902041 14 1 0 0.492484 -0.220251 1.475104 15 1 0 0.886738 -1.995181 2.806371 16 1 0 2.398261 -1.340737 3.536966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387232 0.000000 3 C 2.397430 1.384824 0.000000 4 C 3.182021 2.707861 2.056642 0.000000 5 C 2.741112 2.713735 2.767591 1.393417 0.000000 6 C 2.048018 2.724290 3.101209 2.378369 1.391706 7 H 1.075126 2.127378 3.362835 4.020980 3.289139 8 H 2.112529 1.079136 2.102355 3.103342 2.942441 9 H 3.155352 2.973965 3.280214 2.125824 1.078199 10 H 2.422278 3.181659 3.262310 2.606641 2.100868 11 H 2.461584 3.379177 4.032856 3.365219 2.148405 12 H 1.075294 2.118641 2.706744 3.572301 3.327813 13 H 3.375651 2.141393 1.074217 2.467473 3.401694 14 H 2.661545 2.115536 1.075654 2.416842 3.229178 15 H 3.543286 3.268707 2.391196 1.074843 2.120450 16 H 4.029862 3.270656 2.495460 1.075157 2.133063 6 7 8 9 10 6 C 0.000000 7 H 2.492165 0.000000 8 H 3.222017 2.430032 0.000000 9 H 2.118460 3.445355 2.799747 0.000000 10 H 1.075934 3.049138 3.922229 3.045463 0.000000 11 H 1.074547 2.440345 3.701266 2.483709 1.805270 12 H 2.407862 1.799886 3.049159 3.970950 2.293186 13 H 4.021590 4.254451 2.456163 3.732779 4.240588 14 H 3.283412 3.723449 3.048497 3.979576 3.083425 15 H 2.671111 4.486819 3.904368 3.056986 2.444445 16 H 3.351844 4.818901 3.410431 2.449752 3.670277 11 12 13 14 15 11 H 0.000000 12 H 2.874441 0.000000 13 H 4.947464 3.750562 0.000000 14 H 4.268676 2.527217 1.802888 0.000000 15 H 3.716087 3.615506 2.876249 2.253461 0.000000 16 H 4.258492 4.517925 2.437319 3.023037 1.801880 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 1.216414 -1.035583 0.109969 2 6 0 1.321930 0.234144 -0.438733 3 6 0 0.824280 1.325177 0.253893 4 6 0 -1.206246 1.027398 0.119467 5 6 0 -1.349698 -0.242047 -0.436898 6 6 0 -0.806677 -1.312492 0.267461 7 1 0 1.499111 -1.885340 -0.484918 8 1 0 1.331983 0.309110 -1.515215 9 1 0 -1.395367 -0.323444 -1.511050 10 1 0 -0.859182 -1.249397 1.340259 11 1 0 -0.875319 -2.313060 -0.118287 12 1 0 1.424787 -1.154366 1.158171 13 1 0 0.880954 2.311931 -0.166877 14 1 0 0.867991 1.304863 1.328466 15 1 0 -1.373831 1.134588 1.175741 16 1 0 -1.501145 1.885535 -0.457245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5726504 3.9650899 2.5016590 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 231.4451816436 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) = -231.597814347 A.U. after 15 cycles Convg = 0.7313D-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 -0.000922563 0.005101726 -0.000843171 2 6 0.001895897 -0.003499476 -0.002628163 3 6 0.001093747 0.007006774 -0.002276556 4 6 0.003895150 -0.006232126 0.012009886 5 6 -0.004208546 0.003004768 -0.012376223 6 6 0.001712745 -0.005528995 0.008943161 7 1 0.000518352 0.000537768 -0.000345452 8 1 -0.001850942 0.003346910 -0.004241264 9 1 -0.000204767 -0.005251080 0.001281875 10 1 -0.002326430 0.002155905 -0.000783446 11 1 0.001108135 0.000190752 0.000758360 12 1 0.000010092 -0.003199269 0.000903262 13 1 0.000227155 0.001348246 0.001271073 14 1 -0.000152939 -0.000159469 -0.000022964 15 1 -0.000782670 0.001743365 -0.001925275 16 1 -0.000012416 -0.000565799 0.000274899 ------------------------------------------------------------------- Cartesian Forces: Max 0.012376223 RMS 0.003804770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008089410 RMS 0.002279028 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20854 -0.00471 0.01040 0.01512 0.01699 Eigenvalues --- 0.02131 0.02274 0.02401 0.02464 0.02960 Eigenvalues --- 0.03470 0.04476 0.04871 0.05286 0.05555 Eigenvalues --- 0.05791 0.06401 0.06537 0.07100 0.07534 Eigenvalues --- 0.07793 0.08810 0.09845 0.10346 0.14337 Eigenvalues --- 0.17174 0.18692 0.25609 0.34546 0.34897 Eigenvalues --- 0.37098 0.37291 0.37524 0.37767 0.37998 Eigenvalues --- 0.38463 0.38585 0.39042 0.39074 0.41584 Eigenvalues --- 0.42691 0.817211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 1 0.57562 -0.54194 -0.25491 -0.24856 0.23138 R9 D9 D29 D27 A28 1 0.23105 -0.10584 0.10159 0.10137 -0.09806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06311 -0.24856 -0.00296 -0.20854 2 R2 -0.00530 0.00233 -0.00306 -0.00471 3 R3 -0.00583 0.00362 0.00052 0.01040 4 R4 -0.04545 0.23138 -0.00192 0.01512 5 R5 -0.00684 -0.00312 -0.00163 0.01699 6 R6 0.58736 -0.54194 0.00020 0.02131 7 R7 -0.00944 -0.00289 -0.00019 0.02274 8 R8 -0.00885 -0.00374 0.00007 0.02401 9 R9 -0.04687 0.23105 -0.00002 0.02464 10 R10 -0.00886 -0.00392 -0.00095 0.02960 11 R11 -0.00942 -0.00311 -0.00244 0.03470 12 R12 0.06224 -0.25491 0.00033 0.04476 13 R13 -0.00686 0.00152 -0.00202 0.04871 14 R14 -0.00582 0.00347 0.00010 0.05286 15 R15 -0.00531 0.00195 -0.00056 0.05555 16 R16 -0.57824 0.57562 -0.00055 0.05791 17 A1 -0.04699 0.03509 0.00120 0.06401 18 A2 -0.02825 0.03107 -0.00028 0.06537 19 A3 -0.01588 -0.00423 0.00303 0.07100 20 A4 -0.02340 0.01463 -0.00145 0.07534 21 A5 0.00871 -0.00834 -0.00003 0.07793 22 A6 0.01302 -0.00999 0.00170 0.08810 23 A7 -0.10201 0.08539 -0.00287 0.09845 24 A8 0.03476 -0.03112 -0.00013 0.10346 25 A9 0.01323 -0.04011 0.00256 0.14337 26 A10 -0.03672 0.00286 -0.00067 0.17174 27 A11 -0.00927 0.03153 -0.00108 0.18692 28 A12 0.03262 0.00715 0.00132 0.25609 29 A13 -0.10160 0.08168 0.00210 0.34546 30 A14 -0.01172 0.02076 0.00371 0.34897 31 A15 -0.03565 0.00041 0.00013 0.37098 32 A16 0.02010 -0.03747 0.00001 0.37291 33 A17 0.03583 -0.02770 0.00081 0.37524 34 A18 0.03447 0.00368 0.00039 0.37767 35 A19 -0.00415 0.00087 0.00134 0.37998 36 A20 0.00341 0.00208 -0.00076 0.38463 37 A21 -0.00031 -0.00316 0.00089 0.38585 38 A22 -0.02354 0.04025 -0.00026 0.39042 39 A23 -0.05149 0.03644 0.00042 0.39074 40 A24 -0.01585 -0.00335 -0.00212 0.41584 41 A25 0.11551 -0.08144 0.00253 0.42691 42 A26 0.04000 -0.00275 0.01880 0.81721 43 A27 -0.00409 -0.01996 0.000001000.00000 44 A28 0.11670 -0.09806 0.000001000.00000 45 A29 -0.00423 -0.01981 0.000001000.00000 46 A30 0.03938 -0.00656 0.000001000.00000 47 D1 0.16007 -0.09597 0.000001000.00000 48 D2 0.15963 -0.08514 0.000001000.00000 49 D3 -0.00155 0.00873 0.000001000.00000 50 D4 -0.00199 0.01956 0.000001000.00000 51 D5 0.06349 -0.04582 0.000001000.00000 52 D6 0.16498 -0.09548 0.000001000.00000 53 D7 -0.00397 0.02877 0.000001000.00000 54 D8 0.06283 -0.05618 0.000001000.00000 55 D9 0.16431 -0.10584 0.000001000.00000 56 D10 -0.00464 0.01841 0.000001000.00000 57 D11 -0.00521 0.01393 0.000001000.00000 58 D12 -0.01287 0.00145 0.000001000.00000 59 D13 0.01357 0.01053 0.000001000.00000 60 D14 -0.01584 0.01044 0.000001000.00000 61 D15 -0.02351 -0.00203 0.000001000.00000 62 D16 0.00293 0.00704 0.000001000.00000 63 D17 0.00864 0.02556 0.000001000.00000 64 D18 0.00097 0.01309 0.000001000.00000 65 D19 0.02741 0.02216 0.000001000.00000 66 D20 -0.06791 0.04951 0.000001000.00000 67 D21 -0.06575 0.05088 0.000001000.00000 68 D22 -0.00028 -0.00992 0.000001000.00000 69 D23 0.00188 -0.00855 0.000001000.00000 70 D24 -0.16594 0.09348 0.000001000.00000 71 D25 -0.16378 0.09485 0.000001000.00000 72 D26 0.00205 -0.02406 0.000001000.00000 73 D27 -0.15970 0.10137 0.000001000.00000 74 D28 0.00104 -0.02383 0.000001000.00000 75 D29 -0.16071 0.10159 0.000001000.00000 76 D30 0.05351 -0.05318 0.000001000.00000 77 D31 0.05307 -0.04235 0.000001000.00000 78 D32 0.00828 0.00430 0.000001000.00000 79 D33 0.00289 -0.00479 0.000001000.00000 80 D34 0.01202 0.00480 0.000001000.00000 81 D35 -0.00240 -0.00091 0.000001000.00000 82 D36 -0.00779 -0.01000 0.000001000.00000 83 D37 0.00134 -0.00041 0.000001000.00000 84 D38 0.00689 0.00945 0.000001000.00000 85 D39 0.00150 0.00036 0.000001000.00000 86 D40 0.01063 0.00995 0.000001000.00000 87 D41 -0.05080 0.03995 0.000001000.00000 88 D42 -0.05181 0.04018 0.000001000.00000 RFO step: Lambda0=4.193698896D-05 Lambda=-6.54085639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09771899 RMS(Int)= 0.00448953 Iteration 2 RMS(Cart)= 0.00542260 RMS(Int)= 0.00106661 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00106659 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62149 0.00231 0.00000 0.01764 0.01741 2.63890 R2 2.03169 -0.00011 0.00000 -0.00026 -0.00026 2.03143 R3 2.03201 0.00046 0.00000 0.00096 0.00096 2.03297 R4 2.61694 -0.00282 0.00000 0.00895 0.00914 2.62608 R5 2.03927 -0.00194 0.00000 0.01146 0.01146 2.05073 R6 3.88649 0.00809 0.00000 -0.07593 -0.07578 3.81071 R7 2.02998 0.00004 0.00000 0.00240 0.00240 2.03237 R8 2.03269 0.00018 0.00000 -0.00163 -0.00163 2.03106 R9 2.63318 -0.00329 0.00000 -0.00432 -0.00443 2.62875 R10 2.03116 0.00037 0.00000 0.00400 0.00400 2.03516 R11 2.03175 0.00003 0.00000 -0.00264 -0.00264 2.02911 R12 2.62994 -0.00185 0.00000 -0.02577 -0.02561 2.60434 R13 2.03750 -0.00180 0.00000 0.01489 0.01489 2.05239 R14 2.03322 0.00038 0.00000 0.00128 0.00128 2.03451 R15 2.03060 0.00002 0.00000 0.00041 0.00041 2.03101 R16 3.87019 0.00507 0.00000 -0.06455 -0.06472 3.80548 A1 2.07667 -0.00207 0.00000 -0.02757 -0.02690 2.04977 A2 2.06229 0.00201 0.00000 0.03864 0.03894 2.10122 A3 1.98353 0.00067 0.00000 0.01372 0.01268 1.99621 A4 2.08973 0.00375 0.00000 0.00774 0.00573 2.09546 A5 2.04750 -0.00257 0.00000 -0.02141 -0.02088 2.02662 A6 2.03481 -0.00094 0.00000 0.01679 0.01774 2.05255 A7 1.78036 0.00102 0.00000 0.01902 0.01649 1.79685 A8 2.10463 -0.00143 0.00000 -0.06195 -0.06200 2.04263 A9 2.06028 0.00041 0.00000 0.01935 0.01921 2.07949 A10 1.73097 0.00271 0.00000 0.02814 0.03033 1.76130 A11 1.67366 -0.00327 0.00000 0.00984 0.00972 1.68338 A12 1.98943 0.00073 0.00000 0.01389 0.01297 2.00239 A13 1.83345 -0.00059 0.00000 0.00910 0.00606 1.83951 A14 1.64613 -0.00317 0.00000 -0.00306 -0.00240 1.64373 A15 1.76226 0.00231 0.00000 -0.02935 -0.02791 1.73435 A16 2.05690 0.00070 0.00000 -0.01252 -0.01233 2.04457 A17 2.07685 -0.00006 0.00000 0.03849 0.03918 2.11603 A18 1.98752 0.00017 0.00000 -0.01476 -0.01525 1.97227 A19 2.04708 0.00685 0.00000 0.03952 0.03746 2.08454 A20 2.06113 -0.00367 0.00000 -0.01671 -0.01647 2.04466 A21 2.05180 -0.00212 0.00000 -0.00390 -0.00342 2.04839 A22 2.02694 0.00122 0.00000 0.07056 0.07036 2.09730 A23 2.10551 -0.00031 0.00000 0.00494 0.00464 2.11015 A24 1.99262 -0.00015 0.00000 -0.02988 -0.03270 1.95992 A25 1.80216 0.00138 0.00000 0.01901 0.01470 1.81686 A26 1.76749 0.00220 0.00000 -0.04008 -0.03868 1.72881 A27 1.67250 -0.00465 0.00000 -0.02033 -0.01940 1.65309 A28 1.81576 -0.00018 0.00000 0.00981 0.00683 1.82259 A29 1.68802 -0.00391 0.00000 -0.07839 -0.07723 1.61078 A30 1.73290 0.00257 0.00000 -0.01557 -0.01371 1.71919 D1 3.01604 -0.00063 0.00000 -0.00514 -0.00622 3.00982 D2 0.37976 -0.00082 0.00000 -0.01634 -0.01652 0.36324 D3 -0.74078 0.00063 0.00000 0.04227 0.04230 -0.69848 D4 2.90613 0.00045 0.00000 0.03107 0.03200 2.93813 D5 -1.22868 0.00480 0.00000 0.09250 0.09371 -1.13497 D6 -3.12006 0.00134 0.00000 0.07060 0.07217 -3.04789 D7 0.57651 0.00168 0.00000 0.12224 0.12259 0.69910 D8 1.41115 0.00451 0.00000 0.09294 0.09330 1.50445 D9 -0.48023 0.00105 0.00000 0.07103 0.07176 -0.40847 D10 -3.06685 0.00139 0.00000 0.12268 0.12218 -2.94466 D11 0.14636 0.00038 0.00000 -0.12108 -0.12100 0.02536 D12 2.24706 -0.00015 0.00000 -0.13327 -0.13351 2.11355 D13 -2.02293 -0.00036 0.00000 -0.15444 -0.15436 -2.17729 D14 2.31314 0.00018 0.00000 -0.17104 -0.17092 2.14223 D15 -1.86935 -0.00035 0.00000 -0.18323 -0.18342 -2.05277 D16 0.14385 -0.00057 0.00000 -0.20440 -0.20427 -0.06042 D17 -1.95404 0.00070 0.00000 -0.14909 -0.14875 -2.10279 D18 0.14666 0.00017 0.00000 -0.16127 -0.16125 -0.01459 D19 2.15985 -0.00004 0.00000 -0.18244 -0.18210 1.97775 D20 1.05140 -0.00222 0.00000 0.05111 0.04993 1.10133 D21 -1.56562 -0.00369 0.00000 0.01520 0.01500 -1.55062 D22 -0.75170 0.00167 0.00000 0.05428 0.05412 -0.69758 D23 2.91447 0.00019 0.00000 0.01837 0.01919 2.93366 D24 3.00584 0.00023 0.00000 0.04052 0.03945 3.04529 D25 0.38881 -0.00124 0.00000 0.00461 0.00452 0.39334 D26 0.62188 -0.00078 0.00000 0.03008 0.02962 0.65150 D27 -3.12798 0.00051 0.00000 0.09961 0.10099 -3.02698 D28 -3.04144 0.00019 0.00000 0.06180 0.06069 -2.98076 D29 -0.50811 0.00148 0.00000 0.13133 0.13206 -0.37606 D30 1.07694 -0.00333 0.00000 0.04419 0.04347 1.12042 D31 -1.55933 -0.00351 0.00000 0.03298 0.03317 -1.52616 D32 0.17345 -0.00180 0.00000 -0.14779 -0.14744 0.02601 D33 -1.90557 -0.00168 0.00000 -0.19816 -0.19733 -2.10290 D34 2.35457 -0.00113 0.00000 -0.14522 -0.14558 2.20899 D35 -1.98520 -0.00098 0.00000 -0.10829 -0.10784 -2.09304 D36 2.21897 -0.00086 0.00000 -0.15866 -0.15773 2.06124 D37 0.19593 -0.00031 0.00000 -0.10572 -0.10599 0.08994 D38 2.28108 -0.00088 0.00000 -0.10873 -0.10896 2.17212 D39 0.20207 -0.00076 0.00000 -0.15911 -0.15885 0.04322 D40 -1.82098 -0.00021 0.00000 -0.10616 -0.10710 -1.92808 D41 -1.20877 0.00346 0.00000 0.08948 0.09090 -1.11786 D42 1.41110 0.00443 0.00000 0.12120 0.12196 1.53306 Item Value Threshold Converged? Maximum Force 0.008089 0.000450 NO RMS Force 0.002279 0.000300 NO Maximum Displacement 0.303191 0.001800 NO RMS Displacement 0.097453 0.001200 NO Predicted change in Energy=-4.437842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877187 0.960032 3.359469 2 6 0 0.444665 1.227556 2.997263 3 6 0 1.153034 0.315108 2.224727 4 6 0 1.290598 -1.291600 3.435515 5 6 0 0.606347 -0.940257 4.594586 6 6 0 -0.744206 -0.673680 4.529331 7 1 0 -1.344939 1.630396 4.057623 8 1 0 1.009650 1.853902 3.680009 9 1 0 1.175850 -0.444666 5.375369 10 1 0 -1.377839 -1.247170 3.874567 11 1 0 -1.274992 -0.299522 5.385713 12 1 0 -1.554001 0.509490 2.654994 13 1 0 2.192628 0.526906 2.048496 14 1 0 0.652819 -0.185680 1.415918 15 1 0 0.787340 -1.950879 2.748545 16 1 0 2.356673 -1.419842 3.435407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396443 0.000000 3 C 2.413578 1.389662 0.000000 4 C 3.126486 2.693290 2.016542 0.000000 5 C 2.708779 2.697590 2.736977 1.391074 0.000000 6 C 2.013771 2.715759 3.144586 2.391377 1.378156 7 H 1.074988 2.118802 3.365911 3.983858 3.271712 8 H 2.112322 1.085201 2.122803 3.167474 2.967563 9 H 3.201873 2.997723 3.241037 2.119787 1.086079 10 H 2.321145 3.196161 3.401176 2.704680 2.132983 11 H 2.418758 3.315702 4.032978 3.371905 2.139126 12 H 1.075802 2.151147 2.747899 3.456137 3.245133 13 H 3.366008 2.108660 1.075486 2.458545 3.339376 14 H 2.725979 2.131013 1.074791 2.389266 3.267335 15 H 3.408412 3.206514 2.354318 1.076961 2.112341 16 H 4.015895 3.294914 2.434039 1.073761 2.153449 6 7 8 9 10 6 C 0.000000 7 H 2.427376 0.000000 8 H 3.191556 2.395128 0.000000 9 H 2.110650 3.520896 2.860993 0.000000 10 H 1.076614 2.883569 3.918495 3.068835 0.000000 11 H 1.074764 2.343778 3.572989 2.455158 1.786667 12 H 2.359831 1.807624 3.070897 3.970257 2.145751 13 H 4.027523 4.215289 2.412922 3.611907 4.385215 14 H 3.447197 3.777270 3.068116 4.002235 3.360846 15 H 2.673587 4.368732 3.923443 3.052838 2.539907 16 H 3.371777 4.836634 3.548479 2.471591 3.764207 11 12 13 14 15 11 H 0.000000 12 H 2.861674 0.000000 13 H 4.883072 3.795440 0.000000 14 H 4.414600 2.624619 1.810785 0.000000 15 H 3.732941 3.397653 2.933312 2.215833 0.000000 16 H 4.271745 4.429982 2.395884 2.916266 1.793484 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 -0.578325 1.455448 0.174017 2 6 0 -1.278350 0.406695 -0.426095 3 6 0 -1.340985 -0.834361 0.196012 4 6 0 0.579558 -1.448725 0.173410 5 6 0 1.292089 -0.411718 -0.419889 6 6 0 1.332722 0.820846 0.195294 7 1 0 -0.450830 2.357005 -0.397418 8 1 0 -1.336870 0.429597 -1.509474 9 1 0 1.390840 -0.433428 -1.501251 10 1 0 1.388548 0.888360 1.268337 11 1 0 1.786084 1.665563 -0.290540 12 1 0 -0.632740 1.607868 1.237576 13 1 0 -1.815997 -1.630802 -0.348705 14 1 0 -1.469693 -0.879607 1.262110 15 1 0 0.645292 -1.540247 1.244460 16 1 0 0.455112 -2.393421 -0.321590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377636 4.0651882 2.5132451 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 232.0674838000 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) = -231.597635220 A.U. after 15 cycles Convg = 0.9366D-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 0.009544668 0.016757592 -0.002768724 2 6 -0.014239588 -0.002341368 -0.000950496 3 6 0.004067808 0.013309643 0.001913330 4 6 -0.000893071 -0.008552940 0.000506767 5 6 0.009854179 -0.001645532 0.002200309 6 6 -0.010298759 -0.003557335 0.005470259 7 1 -0.002200276 0.001479612 -0.002540452 8 1 -0.002383854 -0.002002231 -0.006747133 9 1 -0.003989573 -0.005602755 -0.003009858 10 1 0.004457018 -0.003609943 0.000641040 11 1 0.003502225 -0.002369931 0.003228159 12 1 0.003012821 0.000819799 -0.001293296 13 1 0.000014606 -0.002012584 -0.002599437 14 1 -0.000688375 -0.000468875 0.000919201 15 1 -0.000067571 0.000525810 0.000034192 16 1 0.000307742 -0.000728962 0.004996139 ------------------------------------------------------------------- Cartesian Forces: Max 0.016757592 RMS 0.005303121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017790507 RMS 0.003316760 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 10 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20924 0.00279 0.00650 0.01362 0.01647 Eigenvalues --- 0.01982 0.02201 0.02371 0.02432 0.02912 Eigenvalues --- 0.03326 0.04436 0.05094 0.05231 0.05561 Eigenvalues --- 0.05780 0.06134 0.06501 0.07460 0.07677 Eigenvalues --- 0.07749 0.08799 0.10005 0.10494 0.14578 Eigenvalues --- 0.17555 0.18829 0.25631 0.34191 0.34665 Eigenvalues --- 0.37098 0.37290 0.37544 0.37768 0.38054 Eigenvalues --- 0.38481 0.38591 0.39050 0.39076 0.41892 Eigenvalues --- 0.42295 0.639421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.58249 -0.53647 -0.25488 -0.24986 0.23092 R4 D29 D27 D1 D24 1 0.22866 0.11297 0.10379 -0.09837 0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06260 -0.24986 0.00461 -0.20924 2 R2 -0.00533 0.00231 -0.00307 0.00279 3 R3 -0.00585 0.00324 -0.00717 0.00650 4 R4 -0.04544 0.22866 0.00056 0.01362 5 R5 -0.00671 -0.00411 -0.00022 0.01647 6 R6 0.58470 -0.53647 -0.00010 0.01982 7 R7 -0.00949 -0.00282 -0.00019 0.02201 8 R8 -0.00894 -0.00394 -0.00043 0.02371 9 R9 -0.04675 0.23092 0.00048 0.02432 10 R10 -0.00889 -0.00384 -0.00093 0.02912 11 R11 -0.00953 -0.00322 0.00078 0.03326 12 R12 0.06114 -0.25488 0.00081 0.04436 13 R13 -0.00669 0.00096 0.00149 0.05094 14 R14 -0.00583 0.00324 0.00184 0.05231 15 R15 -0.00534 0.00193 0.00045 0.05561 16 R16 -0.58382 0.58249 -0.00017 0.05780 17 A1 -0.04573 0.03251 0.00180 0.06134 18 A2 -0.02433 0.03216 -0.00205 0.06501 19 A3 -0.01364 -0.00524 0.00095 0.07460 20 A4 -0.01439 0.00887 -0.00597 0.07677 21 A5 0.00480 -0.00573 -0.00006 0.07749 22 A6 0.00758 -0.00494 -0.00355 0.08799 23 A7 -0.10123 0.08364 0.00367 0.10005 24 A8 0.03511 -0.03355 0.00032 0.10494 25 A9 0.01918 -0.04335 -0.00682 0.14578 26 A10 -0.04148 0.00781 0.00506 0.17555 27 A11 -0.00838 0.03013 -0.00753 0.18829 28 A12 0.03531 0.00540 -0.00098 0.25631 29 A13 -0.10108 0.08520 -0.00039 0.34191 30 A14 -0.01060 0.01521 0.00206 0.34665 31 A15 -0.03533 -0.00007 -0.00053 0.37098 32 A16 0.01714 -0.03521 -0.00028 0.37290 33 A17 0.03736 -0.02806 -0.00257 0.37544 34 A18 0.03252 0.00485 -0.00025 0.37768 35 A19 -0.01313 0.01215 0.00479 0.38054 36 A20 0.00662 -0.00084 0.00266 0.38481 37 A21 0.00436 -0.00690 -0.00208 0.38591 38 A22 -0.01870 0.03886 0.00139 0.39050 39 A23 -0.04558 0.03261 -0.00166 0.39076 40 A24 -0.01137 -0.00823 0.00390 0.41892 41 A25 0.11954 -0.08263 0.00206 0.42295 42 A26 0.04273 -0.00637 0.02464 0.63942 43 A27 -0.01099 -0.01911 0.000001000.00000 44 A28 0.11662 -0.09529 0.000001000.00000 45 A29 -0.01140 -0.01910 0.000001000.00000 46 A30 0.03867 -0.00788 0.000001000.00000 47 D1 0.15612 -0.09837 0.000001000.00000 48 D2 0.15798 -0.09299 0.000001000.00000 49 D3 -0.00736 0.01283 0.000001000.00000 50 D4 -0.00549 0.01821 0.000001000.00000 51 D5 0.06741 -0.04093 0.000001000.00000 52 D6 0.16539 -0.08818 0.000001000.00000 53 D7 -0.00001 0.03215 0.000001000.00000 54 D8 0.06462 -0.04653 0.000001000.00000 55 D9 0.16260 -0.09378 0.000001000.00000 56 D10 -0.00279 0.02654 0.000001000.00000 57 D11 -0.00093 0.00599 0.000001000.00000 58 D12 -0.01082 -0.00554 0.000001000.00000 59 D13 0.01482 0.00268 0.000001000.00000 60 D14 -0.01570 0.00303 0.000001000.00000 61 D15 -0.02559 -0.00850 0.000001000.00000 62 D16 0.00005 -0.00028 0.000001000.00000 63 D17 0.00954 0.01864 0.000001000.00000 64 D18 -0.00035 0.00711 0.000001000.00000 65 D19 0.02529 0.01533 0.000001000.00000 66 D20 -0.06605 0.04669 0.000001000.00000 67 D21 -0.06277 0.03921 0.000001000.00000 68 D22 -0.00062 -0.00761 0.000001000.00000 69 D23 0.00265 -0.01509 0.000001000.00000 70 D24 -0.16827 0.09632 0.000001000.00000 71 D25 -0.16500 0.08884 0.000001000.00000 72 D26 0.00800 -0.02942 0.000001000.00000 73 D27 -0.15752 0.10379 0.000001000.00000 74 D28 0.00533 -0.02024 0.000001000.00000 75 D29 -0.16020 0.11297 0.000001000.00000 76 D30 0.04915 -0.05280 0.000001000.00000 77 D31 0.05102 -0.04742 0.000001000.00000 78 D32 0.00052 0.00503 0.000001000.00000 79 D33 -0.00027 -0.00983 0.000001000.00000 80 D34 0.00921 0.00280 0.000001000.00000 81 D35 -0.00722 0.00033 0.000001000.00000 82 D36 -0.00801 -0.01453 0.000001000.00000 83 D37 0.00147 -0.00190 0.000001000.00000 84 D38 0.00198 0.01091 0.000001000.00000 85 D39 0.00119 -0.00395 0.000001000.00000 86 D40 0.01067 0.00868 0.000001000.00000 87 D41 -0.04620 0.04052 0.000001000.00000 88 D42 -0.04888 0.04970 0.000001000.00000 RFO step: Lambda0=1.016780911D-04 Lambda=-7.44297727D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.05271060 RMS(Int)= 0.00210022 Iteration 2 RMS(Cart)= 0.00192235 RMS(Int)= 0.00097905 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00097905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63890 -0.01051 0.00000 -0.02667 -0.02637 2.61252 R2 2.03143 0.00023 0.00000 -0.00084 -0.00084 2.03059 R3 2.03297 -0.00139 0.00000 -0.00652 -0.00652 2.02645 R4 2.62608 -0.00064 0.00000 -0.01997 -0.01995 2.60613 R5 2.05073 -0.00664 0.00000 -0.00545 -0.00545 2.04529 R6 3.81071 0.01125 0.00000 0.17264 0.17268 3.98339 R7 2.03237 0.00004 0.00000 -0.00186 -0.00186 2.03052 R8 2.03106 -0.00015 0.00000 -0.00352 -0.00352 2.02754 R9 2.62875 -0.00206 0.00000 -0.02232 -0.02234 2.60641 R10 2.03516 -0.00031 0.00000 -0.00382 -0.00382 2.03134 R11 2.02911 0.00039 0.00000 -0.00047 -0.00047 2.02864 R12 2.60434 0.00407 0.00000 0.02523 0.02492 2.62925 R13 2.05239 -0.00681 0.00000 -0.01034 -0.01034 2.04205 R14 2.03451 -0.00109 0.00000 -0.00502 -0.00502 2.02949 R15 2.03101 0.00002 0.00000 -0.00183 -0.00183 2.02918 R16 3.80548 0.01779 0.00000 0.18033 0.18031 3.98579 A1 2.04977 0.00083 0.00000 -0.00656 -0.00696 2.04281 A2 2.10122 -0.00228 0.00000 0.00213 0.00216 2.10338 A3 1.99621 0.00008 0.00000 0.01568 0.01572 2.01193 A4 2.09546 0.00280 0.00000 0.02381 0.02142 2.11687 A5 2.02662 0.00043 0.00000 0.04474 0.04231 2.06893 A6 2.05255 -0.00311 0.00000 -0.00896 -0.01268 2.03987 A7 1.79685 0.00385 0.00000 -0.01910 -0.01871 1.77814 A8 2.04263 0.00176 0.00000 0.01200 0.00958 2.05221 A9 2.07949 -0.00182 0.00000 0.02574 0.02483 2.10432 A10 1.76130 -0.00036 0.00000 -0.07316 -0.07362 1.68768 A11 1.68338 -0.00312 0.00000 -0.00068 -0.00028 1.68310 A12 2.00239 -0.00031 0.00000 0.01620 0.01473 2.01712 A13 1.83951 -0.00071 0.00000 -0.00875 -0.00829 1.83123 A14 1.64373 -0.00172 0.00000 -0.04976 -0.04998 1.59376 A15 1.73435 0.00452 0.00000 -0.02156 -0.02137 1.71298 A16 2.04457 0.00127 0.00000 0.01043 0.00939 2.05396 A17 2.11603 -0.00349 0.00000 0.01867 0.01783 2.13386 A18 1.97227 0.00116 0.00000 0.01513 0.01367 1.98593 A19 2.08454 -0.00025 0.00000 -0.01944 -0.02230 2.06223 A20 2.04466 0.00070 0.00000 0.06178 0.05960 2.10426 A21 2.04839 -0.00042 0.00000 0.01730 0.01410 2.06248 A22 2.09730 -0.00337 0.00000 -0.03644 -0.03655 2.06075 A23 2.11015 -0.00176 0.00000 -0.01106 -0.01104 2.09911 A24 1.95992 0.00259 0.00000 0.03555 0.03515 1.99507 A25 1.81686 0.00001 0.00000 -0.02494 -0.02434 1.79253 A26 1.72881 0.00380 0.00000 -0.00145 -0.00180 1.72701 A27 1.65309 -0.00122 0.00000 0.00803 0.00769 1.66078 A28 1.82259 0.00094 0.00000 -0.01037 -0.01055 1.81204 A29 1.61078 0.00103 0.00000 0.03939 0.03963 1.65042 A30 1.71919 0.00341 0.00000 0.00051 0.00033 1.71952 D1 3.00982 0.00074 0.00000 -0.00865 -0.00739 3.00242 D2 0.36324 0.00139 0.00000 -0.13239 -0.13343 0.22981 D3 -0.69848 -0.00179 0.00000 0.01761 0.01859 -0.67988 D4 2.93813 -0.00114 0.00000 -0.10614 -0.10745 2.83068 D5 -1.13497 0.00216 0.00000 -0.04334 -0.04300 -1.17797 D6 -3.04789 -0.00056 0.00000 0.05131 0.05227 -2.99562 D7 0.69910 0.00015 0.00000 -0.04637 -0.04608 0.65302 D8 1.50445 0.00250 0.00000 0.09715 0.09604 1.60050 D9 -0.40847 -0.00022 0.00000 0.19179 0.19131 -0.21716 D10 -2.94466 0.00049 0.00000 0.09412 0.09296 -2.85170 D11 0.02536 -0.00263 0.00000 0.00308 0.00223 0.02759 D12 2.11355 -0.00206 0.00000 -0.00576 -0.00646 2.10709 D13 -2.17729 -0.00054 0.00000 -0.00420 -0.00465 -2.18194 D14 2.14223 0.00056 0.00000 -0.01910 -0.01894 2.12329 D15 -2.05277 0.00113 0.00000 -0.02793 -0.02763 -2.08040 D16 -0.06042 0.00265 0.00000 -0.02638 -0.02582 -0.08625 D17 -2.10279 -0.00069 0.00000 -0.01877 -0.01886 -2.12165 D18 -0.01459 -0.00012 0.00000 -0.02761 -0.02755 -0.04215 D19 1.97775 0.00139 0.00000 -0.02605 -0.02575 1.95200 D20 1.10133 -0.00274 0.00000 0.01977 0.02044 1.12176 D21 -1.55062 -0.00270 0.00000 -0.11417 -0.11520 -1.66582 D22 -0.69758 -0.00078 0.00000 0.08012 0.08113 -0.61645 D23 2.93366 -0.00075 0.00000 -0.05381 -0.05451 2.87915 D24 3.04529 0.00068 0.00000 -0.00463 -0.00407 3.04121 D25 0.39334 0.00071 0.00000 -0.13856 -0.13971 0.25362 D26 0.65150 0.00250 0.00000 -0.02043 -0.02001 0.63150 D27 -3.02698 -0.00221 0.00000 -0.03565 -0.03512 -3.06210 D28 -2.98076 0.00277 0.00000 0.12598 0.12523 -2.85553 D29 -0.37606 -0.00193 0.00000 0.11076 0.11012 -0.26594 D30 1.12042 -0.00422 0.00000 0.01167 0.01265 1.13307 D31 -1.52616 -0.00356 0.00000 -0.11208 -0.11339 -1.63955 D32 0.02601 0.00039 0.00000 0.04461 0.04445 0.07046 D33 -2.10290 0.00341 0.00000 0.07222 0.07226 -2.03064 D34 2.20899 0.00023 0.00000 0.02896 0.02879 2.23778 D35 -2.09304 -0.00200 0.00000 0.06078 0.06061 -2.03243 D36 2.06124 0.00101 0.00000 0.08839 0.08842 2.14966 D37 0.08994 -0.00216 0.00000 0.04513 0.04495 0.13489 D38 2.17212 -0.00246 0.00000 0.04319 0.04309 2.21521 D39 0.04322 0.00056 0.00000 0.07080 0.07090 0.11412 D40 -1.92808 -0.00262 0.00000 0.02754 0.02743 -1.90065 D41 -1.11786 0.00192 0.00000 -0.04786 -0.04741 -1.16527 D42 1.53306 0.00219 0.00000 0.09855 0.09784 1.63089 Item Value Threshold Converged? Maximum Force 0.017791 0.000450 NO RMS Force 0.003317 0.000300 NO Maximum Displacement 0.193296 0.001800 NO RMS Displacement 0.052976 0.001200 NO Predicted change in Energy=-4.777943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884467 1.011269 3.334563 2 6 0 0.431146 1.242057 2.977949 3 6 0 1.127937 0.347472 2.193010 4 6 0 1.295337 -1.316737 3.475862 5 6 0 0.626237 -0.948553 4.624376 6 6 0 -0.742531 -0.713602 4.540112 7 1 0 -1.320885 1.681399 4.052272 8 1 0 1.017068 1.926442 3.577721 9 1 0 1.164259 -0.533882 5.464785 10 1 0 -1.321090 -1.329147 3.876967 11 1 0 -1.283823 -0.354970 5.395344 12 1 0 -1.571653 0.581717 2.632283 13 1 0 2.181788 0.513572 2.065065 14 1 0 0.639539 -0.168911 1.389276 15 1 0 0.774767 -1.941940 2.773280 16 1 0 2.362808 -1.426089 3.444667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382488 0.000000 3 C 2.406977 1.379104 0.000000 4 C 3.192354 2.746301 2.107919 0.000000 5 C 2.790474 2.747281 2.800522 1.379253 0.000000 6 C 2.109188 2.764502 3.183303 2.376827 1.391341 7 H 1.074543 2.101620 3.351559 4.020657 3.321932 8 H 2.124265 1.082319 2.103060 3.256688 3.084449 9 H 3.335058 3.142573 3.388601 2.141462 1.080605 10 H 2.441800 3.238773 3.412403 2.647023 2.120273 11 H 2.504578 3.366810 4.070007 3.355812 2.143610 12 H 1.072351 2.136993 2.745108 3.540534 3.337795 13 H 3.355777 2.104469 1.074505 2.475111 3.332809 14 H 2.738533 2.134980 1.072928 2.470104 3.327746 15 H 3.433590 3.209018 2.388064 1.074938 2.106047 16 H 4.061728 3.326882 2.497413 1.073511 2.153005 6 7 8 9 10 6 C 0.000000 7 H 2.511675 0.000000 8 H 3.315451 2.398181 0.000000 9 H 2.126774 3.616435 3.104169 0.000000 10 H 1.073958 3.015645 4.019377 3.054598 0.000000 11 H 1.073796 2.439675 3.715197 2.455592 1.804406 12 H 2.450531 1.813437 3.066532 4.093023 2.294214 13 H 4.022866 4.193033 2.375058 3.700084 4.353016 14 H 3.483472 3.789256 3.053249 4.125325 3.373251 15 H 2.633002 4.376775 3.958562 3.062439 2.446683 16 H 3.369090 4.857495 3.614995 2.512654 3.710443 11 12 13 14 15 11 H 0.000000 12 H 2.931678 0.000000 13 H 4.884217 3.796669 0.000000 14 H 4.447755 2.645350 1.816867 0.000000 15 H 3.692085 3.448827 2.917330 2.253306 0.000000 16 H 4.272043 4.491240 2.387123 2.962227 1.799649 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 -1.034048 1.229782 0.157602 2 6 0 -1.359589 0.019186 -0.425282 3 6 0 -1.084793 -1.176190 0.205188 4 6 0 1.022501 -1.211860 0.168300 5 6 0 1.387321 -0.025282 -0.432764 6 6 0 1.073257 1.163913 0.217626 7 1 0 -1.156661 2.110891 -0.445103 8 1 0 -1.507754 -0.015570 -1.496848 9 1 0 1.596285 0.012495 -1.492299 10 1 0 1.128816 1.183403 1.289969 11 1 0 1.275414 2.107819 -0.252705 12 1 0 -1.155976 1.376282 1.212878 13 1 0 -1.235260 -2.080445 -0.355385 14 1 0 -1.188004 -1.268276 1.269163 15 1 0 1.065119 -1.261964 1.241224 16 1 0 1.150129 -2.161934 -0.314914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5661704 3.8294838 2.4327201 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 229.9083904626 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) = -231.599497022 A.U. after 15 cycles Convg = 0.3709D-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 0.002142342 0.006325840 0.009983812 2 6 -0.000365584 0.001122389 -0.009392308 3 6 0.009176991 0.008908769 0.003926768 4 6 0.003606457 -0.004548527 -0.001877138 5 6 -0.008261318 -0.003643849 0.000621287 6 6 0.003421797 0.002713390 0.004974098 7 1 -0.004290911 0.000953220 -0.002842769 8 1 -0.003909272 -0.005101111 0.000835238 9 1 0.000062307 0.000424827 -0.005780653 10 1 -0.000567508 0.001887534 -0.002494592 11 1 0.000714999 -0.002312834 0.001823765 12 1 0.000579004 -0.003457716 -0.000251759 13 1 -0.000776939 0.001117688 -0.006154221 14 1 -0.001387693 -0.003444555 0.002300266 15 1 -0.000202731 0.000602840 -0.000625164 16 1 0.000058061 -0.001547906 0.004953370 ------------------------------------------------------------------- Cartesian Forces: Max 0.009983812 RMS 0.004074901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006998736 RMS 0.002413999 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20962 0.00342 0.01243 0.01511 0.01710 Eigenvalues --- 0.01995 0.02226 0.02384 0.02512 0.03065 Eigenvalues --- 0.03344 0.04500 0.05191 0.05477 0.05673 Eigenvalues --- 0.05810 0.06171 0.06563 0.07541 0.07697 Eigenvalues --- 0.07770 0.09147 0.10138 0.11036 0.14658 Eigenvalues --- 0.17951 0.19175 0.25745 0.34324 0.34686 Eigenvalues --- 0.37101 0.37292 0.37555 0.37768 0.38126 Eigenvalues --- 0.38496 0.38611 0.39057 0.39084 0.41953 Eigenvalues --- 0.42711 0.647261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.57506 -0.54010 -0.25500 -0.24993 0.23071 R4 D29 D27 D9 D24 1 0.23039 0.10860 0.10520 -0.10185 0.09858 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06297 -0.24993 -0.00192 -0.20962 2 R2 -0.00531 0.00233 0.00216 0.00342 3 R3 -0.00588 0.00339 -0.00022 0.01243 4 R4 -0.04595 0.23039 0.00023 0.01511 5 R5 -0.00679 -0.00408 -0.00071 0.01710 6 R6 0.58884 -0.54010 0.00017 0.01995 7 R7 -0.00943 -0.00276 0.00033 0.02226 8 R8 -0.00890 -0.00382 0.00050 0.02384 9 R9 -0.04633 0.23071 0.00161 0.02512 10 R10 -0.00886 -0.00373 -0.00345 0.03065 11 R11 -0.00945 -0.00317 -0.00005 0.03344 12 R12 0.06178 -0.25500 -0.00103 0.04500 13 R13 -0.00682 0.00114 -0.00125 0.05191 14 R14 -0.00585 0.00335 -0.00303 0.05477 15 R15 -0.00532 0.00198 0.00419 0.05673 16 R16 -0.57802 0.57506 -0.00068 0.05810 17 A1 -0.04333 0.03245 0.00014 0.06171 18 A2 -0.02364 0.03054 -0.00001 0.06563 19 A3 -0.01314 -0.00629 -0.00288 0.07541 20 A4 -0.01548 0.00945 -0.00112 0.07697 21 A5 0.00529 -0.00604 -0.00104 0.07770 22 A6 0.00975 -0.00610 0.00454 0.09147 23 A7 -0.10396 0.08670 -0.00276 0.10138 24 A8 0.02740 -0.02885 -0.00024 0.11036 25 A9 0.01598 -0.04128 -0.00181 0.14658 26 A10 -0.04127 0.00879 -0.00316 0.17951 27 A11 -0.00504 0.02770 0.00469 0.19175 28 A12 0.03161 0.00933 -0.00339 0.25745 29 A13 -0.10186 0.08507 0.00312 0.34324 30 A14 -0.01073 0.01769 -0.00087 0.34686 31 A15 -0.03288 -0.00124 0.00021 0.37101 32 A16 0.01196 -0.03183 -0.00023 0.37292 33 A17 0.03306 -0.02562 0.00087 0.37555 34 A18 0.02932 0.00671 -0.00002 0.37768 35 A19 -0.01182 0.01104 -0.00248 0.38126 36 A20 0.00844 -0.00393 -0.00119 0.38496 37 A21 0.00307 -0.00574 0.00168 0.38611 38 A22 -0.02195 0.04262 -0.00083 0.39057 39 A23 -0.04594 0.03280 0.00099 0.39084 40 A24 -0.01305 -0.00768 -0.00089 0.41953 41 A25 0.11725 -0.08269 0.00952 0.42711 42 A26 0.04388 -0.00634 0.01608 0.64726 43 A27 -0.00944 -0.01856 0.000001000.00000 44 A28 0.11598 -0.09625 0.000001000.00000 45 A29 -0.00659 -0.02340 0.000001000.00000 46 A30 0.03970 -0.00714 0.000001000.00000 47 D1 0.15859 -0.09802 0.000001000.00000 48 D2 0.15778 -0.08837 0.000001000.00000 49 D3 -0.00459 0.01260 0.000001000.00000 50 D4 -0.00540 0.02225 0.000001000.00000 51 D5 0.06499 -0.04066 0.000001000.00000 52 D6 0.16569 -0.09230 0.000001000.00000 53 D7 -0.00453 0.03552 0.000001000.00000 54 D8 0.06500 -0.05021 0.000001000.00000 55 D9 0.16570 -0.10185 0.000001000.00000 56 D10 -0.00452 0.02597 0.000001000.00000 57 D11 -0.00413 0.00882 0.000001000.00000 58 D12 -0.01281 -0.00408 0.000001000.00000 59 D13 0.01218 0.00557 0.000001000.00000 60 D14 -0.01487 0.00349 0.000001000.00000 61 D15 -0.02354 -0.00942 0.000001000.00000 62 D16 0.00145 0.00023 0.000001000.00000 63 D17 0.00889 0.01989 0.000001000.00000 64 D18 0.00022 0.00698 0.000001000.00000 65 D19 0.02521 0.01664 0.000001000.00000 66 D20 -0.06421 0.04795 0.000001000.00000 67 D21 -0.06372 0.04474 0.000001000.00000 68 D22 0.00300 -0.01069 0.000001000.00000 69 D23 0.00348 -0.01390 0.000001000.00000 70 D24 -0.16791 0.09858 0.000001000.00000 71 D25 -0.16742 0.09537 0.000001000.00000 72 D26 0.00333 -0.02607 0.000001000.00000 73 D27 -0.16013 0.10520 0.000001000.00000 74 D28 0.00406 -0.02267 0.000001000.00000 75 D29 -0.15940 0.10860 0.000001000.00000 76 D30 0.05266 -0.05332 0.000001000.00000 77 D31 0.05185 -0.04368 0.000001000.00000 78 D32 0.00139 0.00371 0.000001000.00000 79 D33 -0.00068 -0.01077 0.000001000.00000 80 D34 0.00768 0.00300 0.000001000.00000 81 D35 -0.00467 -0.00276 0.000001000.00000 82 D36 -0.00675 -0.01724 0.000001000.00000 83 D37 0.00162 -0.00347 0.000001000.00000 84 D38 0.00303 0.00895 0.000001000.00000 85 D39 0.00096 -0.00552 0.000001000.00000 86 D40 0.00932 0.00825 0.000001000.00000 87 D41 -0.05060 0.04400 0.000001000.00000 88 D42 -0.04987 0.04740 0.000001000.00000 RFO step: Lambda0=1.752350981D-05 Lambda=-3.05363870D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04516470 RMS(Int)= 0.00139728 Iteration 2 RMS(Cart)= 0.00141396 RMS(Int)= 0.00033823 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00033823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61252 0.00270 0.00000 0.00155 0.00160 2.61412 R2 2.03059 0.00044 0.00000 0.00028 0.00028 2.03087 R3 2.02645 0.00118 0.00000 0.00333 0.00333 2.02978 R4 2.60613 0.00131 0.00000 0.00239 0.00249 2.60862 R5 2.04529 -0.00488 0.00000 -0.00366 -0.00366 2.04163 R6 3.98339 0.00569 0.00000 0.00241 0.00252 3.98591 R7 2.03052 0.00014 0.00000 -0.00076 -0.00076 2.02976 R8 2.02754 0.00057 0.00000 0.00226 0.00226 2.02980 R9 2.60641 0.00174 0.00000 0.01964 0.01958 2.62599 R10 2.03134 0.00016 0.00000 0.00014 0.00014 2.03148 R11 2.02864 0.00007 0.00000 0.00080 0.00080 2.02945 R12 2.62925 -0.00336 0.00000 -0.01992 -0.02002 2.60923 R13 2.04205 -0.00430 0.00000 -0.00424 -0.00424 2.03780 R14 2.02949 0.00076 0.00000 0.00190 0.00190 2.03138 R15 2.02918 0.00032 0.00000 -0.00012 -0.00012 2.02906 R16 3.98579 0.00029 0.00000 -0.03234 -0.03245 3.95333 A1 2.04281 0.00124 0.00000 0.02019 0.02018 2.06298 A2 2.10338 -0.00023 0.00000 0.00444 0.00439 2.10778 A3 2.01193 -0.00085 0.00000 -0.01411 -0.01433 1.99760 A4 2.11687 0.00689 0.00000 0.01556 0.01524 2.13212 A5 2.06893 -0.00573 0.00000 -0.02457 -0.02444 2.04448 A6 2.03987 -0.00146 0.00000 0.01128 0.01144 2.05131 A7 1.77814 -0.00037 0.00000 0.00447 0.00378 1.78192 A8 2.05221 0.00105 0.00000 0.02204 0.02138 2.07360 A9 2.10432 -0.00011 0.00000 -0.00324 -0.00382 2.10050 A10 1.68768 0.00495 0.00000 0.05099 0.05054 1.73822 A11 1.68310 -0.00441 0.00000 -0.06216 -0.06213 1.62097 A12 2.01712 -0.00097 0.00000 -0.01522 -0.01423 2.00288 A13 1.83123 -0.00148 0.00000 -0.01071 -0.01084 1.82039 A14 1.59376 -0.00098 0.00000 0.01885 0.01884 1.61260 A15 1.71298 0.00432 0.00000 0.05689 0.05723 1.77021 A16 2.05396 0.00063 0.00000 -0.00591 -0.00613 2.04784 A17 2.13386 -0.00243 0.00000 -0.04393 -0.04424 2.08962 A18 1.98593 0.00102 0.00000 0.02099 0.01933 2.00526 A19 2.06223 0.00700 0.00000 0.01594 0.01584 2.07808 A20 2.10426 -0.00574 0.00000 -0.03280 -0.03284 2.07142 A21 2.06248 -0.00127 0.00000 0.01816 0.01825 2.08073 A22 2.06075 -0.00040 0.00000 -0.00206 -0.00221 2.05854 A23 2.09911 -0.00019 0.00000 0.02146 0.02137 2.12048 A24 1.99507 0.00041 0.00000 0.00021 -0.00025 1.99482 A25 1.79253 -0.00027 0.00000 0.01055 0.01004 1.80256 A26 1.72701 0.00292 0.00000 0.00307 0.00305 1.73005 A27 1.66078 -0.00297 0.00000 -0.03552 -0.03542 1.62536 A28 1.81204 0.00093 0.00000 -0.00048 -0.00105 1.81099 A29 1.65042 -0.00288 0.00000 -0.02807 -0.02807 1.62234 A30 1.71952 0.00215 0.00000 -0.01084 -0.01046 1.70906 D1 3.00242 0.00065 0.00000 -0.02864 -0.02873 2.97369 D2 0.22981 0.00194 0.00000 -0.03781 -0.03773 0.19207 D3 -0.67988 0.00073 0.00000 -0.01190 -0.01191 -0.69180 D4 2.83068 0.00202 0.00000 -0.02106 -0.02091 2.80977 D5 -1.17797 0.00489 0.00000 0.00548 0.00556 -1.17241 D6 -2.99562 -0.00111 0.00000 -0.06506 -0.06527 -3.06089 D7 0.65302 -0.00078 0.00000 -0.06861 -0.06864 0.58438 D8 1.60050 0.00272 0.00000 0.00723 0.00738 1.60788 D9 -0.21716 -0.00328 0.00000 -0.06331 -0.06345 -0.28060 D10 -2.85170 -0.00295 0.00000 -0.06686 -0.06682 -2.91852 D11 0.02759 -0.00135 0.00000 0.04263 0.04250 0.07010 D12 2.10709 -0.00126 0.00000 0.04055 0.04006 2.14715 D13 -2.18194 -0.00001 0.00000 0.07010 0.07037 -2.11157 D14 2.12329 0.00121 0.00000 0.08287 0.08334 2.20663 D15 -2.08040 0.00130 0.00000 0.08079 0.08090 -1.99950 D16 -0.08625 0.00255 0.00000 0.11034 0.11121 0.02496 D17 -2.12165 0.00030 0.00000 0.06503 0.06451 -2.05714 D18 -0.04215 0.00039 0.00000 0.06295 0.06207 0.01992 D19 1.95200 0.00165 0.00000 0.09250 0.09238 2.04439 D20 1.12176 -0.00171 0.00000 -0.02448 -0.02458 1.09719 D21 -1.66582 -0.00145 0.00000 -0.03249 -0.03231 -1.69814 D22 -0.61645 0.00008 0.00000 -0.03852 -0.03844 -0.65489 D23 2.87915 0.00033 0.00000 -0.04653 -0.04618 2.83297 D24 3.04121 0.00147 0.00000 0.01808 0.01761 3.05882 D25 0.25362 0.00173 0.00000 0.01007 0.00987 0.26350 D26 0.63150 -0.00097 0.00000 -0.06139 -0.06143 0.57007 D27 -3.06210 -0.00118 0.00000 -0.02280 -0.02257 -3.08467 D28 -2.85553 -0.00219 0.00000 -0.06406 -0.06413 -2.91966 D29 -0.26594 -0.00241 0.00000 -0.02547 -0.02527 -0.29121 D30 1.13307 -0.00315 0.00000 -0.04659 -0.04687 1.08619 D31 -1.63955 -0.00186 0.00000 -0.05575 -0.05588 -1.69543 D32 0.07046 -0.00046 0.00000 0.05479 0.05495 0.12541 D33 -2.03064 0.00070 0.00000 0.06639 0.06654 -1.96409 D34 2.23778 0.00052 0.00000 0.07363 0.07363 2.31141 D35 -2.03243 -0.00274 0.00000 0.02872 0.02884 -2.00359 D36 2.14966 -0.00158 0.00000 0.04032 0.04043 2.19009 D37 0.13489 -0.00176 0.00000 0.04756 0.04751 0.18240 D38 2.21521 -0.00173 0.00000 0.05054 0.05056 2.26578 D39 0.11412 -0.00058 0.00000 0.06215 0.06215 0.17627 D40 -1.90065 -0.00075 0.00000 0.06938 0.06924 -1.83141 D41 -1.16527 0.00206 0.00000 -0.02682 -0.02660 -1.19187 D42 1.63089 0.00083 0.00000 -0.02949 -0.02931 1.60159 Item Value Threshold Converged? Maximum Force 0.006999 0.000450 NO RMS Force 0.002414 0.000300 NO Maximum Displacement 0.171558 0.001800 NO RMS Displacement 0.045152 0.001200 NO Predicted change in Energy=-1.741000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872429 1.030130 3.368064 2 6 0 0.436105 1.244741 2.973984 3 6 0 1.123592 0.343239 2.186440 4 6 0 1.316780 -1.313798 3.477116 5 6 0 0.608647 -0.946906 4.615082 6 6 0 -0.748825 -0.715239 4.514768 7 1 0 -1.295425 1.688438 4.104724 8 1 0 1.017969 1.943986 3.556837 9 1 0 1.151296 -0.541146 5.453980 10 1 0 -1.306657 -1.291417 3.798956 11 1 0 -1.324412 -0.380070 5.356946 12 1 0 -1.587732 0.603898 2.689544 13 1 0 2.160426 0.526711 1.974281 14 1 0 0.606286 -0.230060 1.439807 15 1 0 0.826696 -1.970281 2.781055 16 1 0 2.384122 -1.422131 3.525948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383335 0.000000 3 C 2.419123 1.380424 0.000000 4 C 3.209132 2.752245 2.109250 0.000000 5 C 2.767184 2.743409 2.797847 1.389615 0.000000 6 C 2.092014 2.760362 3.169769 2.387827 1.380747 7 H 1.074692 2.115097 3.367643 4.028763 3.291047 8 H 2.108168 1.080384 2.109867 3.272430 3.105589 9 H 3.303848 3.138673 3.385221 2.128935 1.078359 10 H 2.400792 3.185889 3.343414 2.643199 2.110246 11 H 2.479638 3.379044 4.070382 3.373648 2.146714 12 H 1.074115 2.141845 2.769898 3.568476 3.307079 13 H 3.375540 2.118551 1.074104 2.521453 3.399029 14 H 2.737307 2.134876 1.074122 2.414522 3.255187 15 H 3.497724 3.244403 2.407092 1.075013 2.111515 16 H 4.079661 3.348379 2.549460 1.073936 2.136437 6 7 8 9 10 6 C 0.000000 7 H 2.498915 0.000000 8 H 3.333268 2.391083 0.000000 9 H 2.126708 3.574630 3.129346 0.000000 10 H 1.074962 2.995523 3.991283 3.056720 0.000000 11 H 1.073733 2.418186 3.758773 2.482839 1.805049 12 H 2.403192 1.806767 3.055768 4.056539 2.214050 13 H 4.057125 4.222713 2.412128 3.777164 4.319224 14 H 3.395159 3.794591 3.062316 4.062929 3.217360 15 H 2.657660 4.431899 3.994986 3.048330 2.459303 16 H 3.360479 4.852802 3.632915 2.452203 3.703170 11 12 13 14 15 11 H 0.000000 12 H 2.855270 0.000000 13 H 4.940523 3.816576 0.000000 14 H 4.369676 2.659143 1.809342 0.000000 15 H 3.713657 3.530473 2.943585 2.208143 0.000000 16 H 4.265169 4.536517 2.501139 2.988932 1.811328 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 1.099407 -1.174421 0.134304 2 6 0 1.363984 0.068546 -0.412184 3 6 0 1.006079 1.241313 0.221924 4 6 0 -1.100155 1.162330 0.141448 5 6 0 -1.375675 -0.073599 -0.430913 6 6 0 -0.989762 -1.221193 0.232837 7 1 0 1.260653 -2.043010 -0.477672 8 1 0 1.542656 0.110916 -1.476848 9 1 0 -1.578107 -0.120381 -1.489067 10 1 0 -0.994840 -1.207327 1.307697 11 1 0 -1.136446 -2.194091 -0.197111 12 1 0 1.211636 -1.346267 1.188627 13 1 0 1.169694 2.174301 -0.284496 14 1 0 1.016718 1.303621 1.294184 15 1 0 -1.188961 1.242348 1.209794 16 1 0 -1.326271 2.062037 -0.399604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5459199 3.8549467 2.4315526 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 229.9771897121 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) = -231.600876659 A.U. after 15 cycles Convg = 0.2586D-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 0.000798396 0.002760206 0.004277238 2 6 -0.002786214 0.005290395 -0.006977140 3 6 0.004050561 0.002740909 0.002693847 4 6 -0.001607573 -0.002184490 0.008386192 5 6 0.002902292 -0.007959978 -0.003703379 6 6 -0.002763813 0.001805231 0.002601202 7 1 -0.001679327 0.002522310 -0.003214507 8 1 -0.000558873 -0.004277872 -0.000164563 9 1 -0.001752947 0.001550364 -0.002678372 10 1 -0.000082189 0.000067438 0.000128635 11 1 0.001933626 -0.002577923 0.002378299 12 1 0.001979350 -0.001840207 -0.000641748 13 1 -0.000247635 0.000337902 -0.001969786 14 1 -0.001512143 0.000883744 0.000632314 15 1 0.001285007 0.001527911 -0.001862469 16 1 0.000041482 -0.000645938 0.000114238 ------------------------------------------------------------------- Cartesian Forces: Max 0.008386192 RMS 0.002933308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005570463 RMS 0.001561781 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20931 -0.00036 0.01354 0.01582 0.01699 Eigenvalues --- 0.01992 0.02228 0.02379 0.02633 0.03349 Eigenvalues --- 0.03468 0.04536 0.05149 0.05501 0.05771 Eigenvalues --- 0.05912 0.06236 0.06567 0.07499 0.07725 Eigenvalues --- 0.07785 0.09224 0.10115 0.11087 0.14643 Eigenvalues --- 0.17856 0.19217 0.25825 0.34296 0.34677 Eigenvalues --- 0.37100 0.37292 0.37545 0.37768 0.38089 Eigenvalues --- 0.38486 0.38608 0.39052 0.39083 0.41946 Eigenvalues --- 0.42677 0.647281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 1 0.57725 -0.54048 -0.25415 -0.24995 0.23106 R9 D29 D27 D9 D1 1 0.22937 0.11027 0.10674 -0.10002 -0.09702 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06324 -0.24995 -0.00118 -0.20931 2 R2 -0.00532 0.00235 0.00213 -0.00036 3 R3 -0.00586 0.00333 -0.00065 0.01354 4 R4 -0.04633 0.23106 0.00143 0.01582 5 R5 -0.00683 -0.00432 0.00019 0.01699 6 R6 0.58877 -0.54048 0.00019 0.01992 7 R7 -0.00946 -0.00273 0.00019 0.02228 8 R8 -0.00890 -0.00388 -0.00025 0.02379 9 R9 -0.04596 0.22937 -0.00093 0.02633 10 R10 -0.00888 -0.00376 0.00019 0.03349 11 R11 -0.00947 -0.00321 -0.00184 0.03468 12 R12 0.06092 -0.25415 0.00079 0.04536 13 R13 -0.00686 0.00105 -0.00148 0.05149 14 R14 -0.00585 0.00331 0.00035 0.05501 15 R15 -0.00534 0.00200 -0.00011 0.05771 16 R16 -0.57961 0.57725 -0.00158 0.05912 17 A1 -0.04322 0.03149 0.00209 0.06236 18 A2 -0.02156 0.02874 -0.00024 0.06567 19 A3 -0.01153 -0.00673 -0.00072 0.07499 20 A4 -0.01891 0.01269 0.00070 0.07725 21 A5 0.00729 -0.00748 -0.00040 0.07785 22 A6 0.01108 -0.00793 -0.00112 0.09224 23 A7 -0.10313 0.08719 -0.00086 0.10115 24 A8 0.03295 -0.03337 -0.00077 0.11087 25 A9 0.01035 -0.03652 -0.00065 0.14643 26 A10 -0.03986 0.00691 0.00061 0.17856 27 A11 -0.00557 0.02858 -0.00140 0.19217 28 A12 0.03019 0.01000 0.00249 0.25825 29 A13 -0.10156 0.08401 0.00223 0.34296 30 A14 -0.01209 0.01773 -0.00013 0.34677 31 A15 -0.03583 -0.00056 0.00007 0.37100 32 A16 0.01592 -0.03429 0.00031 0.37292 33 A17 0.03571 -0.02579 0.00007 0.37545 34 A18 0.03301 0.00345 -0.00031 0.37768 35 A19 -0.00800 0.00776 -0.00038 0.38089 36 A20 0.00617 -0.00159 -0.00017 0.38486 37 A21 0.00143 -0.00496 -0.00003 0.38608 38 A22 -0.01815 0.03959 -0.00015 0.39052 39 A23 -0.04508 0.03116 -0.00013 0.39083 40 A24 -0.01113 -0.00925 0.00062 0.41946 41 A25 0.11794 -0.08311 0.00164 0.42677 42 A26 0.04245 -0.00566 0.01306 0.64728 43 A27 -0.01139 -0.01638 0.000001000.00000 44 A28 0.11674 -0.09653 0.000001000.00000 45 A29 -0.00785 -0.02229 0.000001000.00000 46 A30 0.03799 -0.00506 0.000001000.00000 47 D1 0.15838 -0.09702 0.000001000.00000 48 D2 0.15752 -0.08666 0.000001000.00000 49 D3 -0.00618 0.01393 0.000001000.00000 50 D4 -0.00704 0.02429 0.000001000.00000 51 D5 0.06321 -0.03831 0.000001000.00000 52 D6 0.16508 -0.08974 0.000001000.00000 53 D7 -0.00570 0.03958 0.000001000.00000 54 D8 0.06331 -0.04860 0.000001000.00000 55 D9 0.16517 -0.10002 0.000001000.00000 56 D10 -0.00561 0.02929 0.000001000.00000 57 D11 -0.00449 0.00747 0.000001000.00000 58 D12 -0.01080 -0.00704 0.000001000.00000 59 D13 0.01505 0.00079 0.000001000.00000 60 D14 -0.01809 0.00336 0.000001000.00000 61 D15 -0.02441 -0.01115 0.000001000.00000 62 D16 0.00145 -0.00332 0.000001000.00000 63 D17 0.00616 0.02058 0.000001000.00000 64 D18 -0.00015 0.00608 0.000001000.00000 65 D19 0.02570 0.01390 0.000001000.00000 66 D20 -0.06604 0.04917 0.000001000.00000 67 D21 -0.06509 0.04634 0.000001000.00000 68 D22 0.00071 -0.00769 0.000001000.00000 69 D23 0.00166 -0.01052 0.000001000.00000 70 D24 -0.16631 0.09599 0.000001000.00000 71 D25 -0.16536 0.09316 0.000001000.00000 72 D26 0.00442 -0.02468 0.000001000.00000 73 D27 -0.16048 0.10674 0.000001000.00000 74 D28 0.00440 -0.02115 0.000001000.00000 75 D29 -0.16050 0.11027 0.000001000.00000 76 D30 0.04962 -0.05020 0.000001000.00000 77 D31 0.04876 -0.03984 0.000001000.00000 78 D32 0.00423 0.00017 0.000001000.00000 79 D33 0.00245 -0.01517 0.000001000.00000 80 D34 0.01053 -0.00119 0.000001000.00000 81 D35 -0.00482 -0.00376 0.000001000.00000 82 D36 -0.00661 -0.01910 0.000001000.00000 83 D37 0.00148 -0.00511 0.000001000.00000 84 D38 0.00347 0.00723 0.000001000.00000 85 D39 0.00169 -0.00810 0.000001000.00000 86 D40 0.00978 0.00588 0.000001000.00000 87 D41 -0.04849 0.04454 0.000001000.00000 88 D42 -0.04851 0.04807 0.000001000.00000 RFO step: Lambda0=6.697964244D-06 Lambda=-2.71794601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10980742 RMS(Int)= 0.01902454 Iteration 2 RMS(Cart)= 0.01780482 RMS(Int)= 0.00184169 Iteration 3 RMS(Cart)= 0.00031382 RMS(Int)= 0.00181235 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00181235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61412 0.00022 0.00000 0.01843 0.01854 2.63266 R2 2.03087 0.00000 0.00000 0.00121 0.00121 2.03209 R3 2.02978 -0.00018 0.00000 0.00236 0.00236 2.03214 R4 2.60862 -0.00129 0.00000 0.01017 0.01029 2.61891 R5 2.04163 -0.00316 0.00000 -0.01997 -0.01997 2.02166 R6 3.98591 0.00438 0.00000 -0.05485 -0.05504 3.93087 R7 2.02976 0.00021 0.00000 0.00068 0.00068 2.03044 R8 2.02980 -0.00018 0.00000 0.00463 0.00463 2.03443 R9 2.62599 -0.00414 0.00000 -0.03502 -0.03522 2.59077 R10 2.03148 -0.00031 0.00000 -0.00604 -0.00604 2.02544 R11 2.02945 0.00011 0.00000 0.00039 0.00039 2.02984 R12 2.60923 0.00130 0.00000 0.01195 0.01196 2.62120 R13 2.03780 -0.00238 0.00000 -0.00027 -0.00027 2.03754 R14 2.03138 -0.00008 0.00000 0.00167 0.00167 2.03305 R15 2.02906 0.00002 0.00000 0.00103 0.00103 2.03009 R16 3.95333 0.00557 0.00000 0.03920 0.03936 3.99270 A1 2.06298 -0.00075 0.00000 -0.00160 -0.00508 2.05790 A2 2.10778 -0.00033 0.00000 -0.04000 -0.04000 2.06777 A3 1.99760 0.00025 0.00000 -0.00870 -0.01035 1.98725 A4 2.13212 0.00223 0.00000 -0.01883 -0.02098 2.11113 A5 2.04448 -0.00076 0.00000 0.00762 0.00657 2.05105 A6 2.05131 -0.00193 0.00000 -0.01537 -0.01616 2.03515 A7 1.78192 0.00112 0.00000 0.01095 0.00586 1.78779 A8 2.07360 0.00022 0.00000 0.04825 0.04749 2.12108 A9 2.10050 -0.00119 0.00000 -0.09531 -0.09569 2.00481 A10 1.73822 0.00132 0.00000 0.01726 0.01900 1.75722 A11 1.62097 -0.00097 0.00000 0.07210 0.07451 1.69548 A12 2.00288 0.00023 0.00000 -0.00280 -0.00577 1.99711 A13 1.82039 0.00012 0.00000 0.01504 0.00987 1.83026 A14 1.61260 -0.00197 0.00000 -0.08812 -0.08541 1.52719 A15 1.77021 0.00072 0.00000 -0.05348 -0.05079 1.71942 A16 2.04784 0.00101 0.00000 0.07854 0.07688 2.12472 A17 2.08962 0.00001 0.00000 0.02151 0.02110 2.11072 A18 2.00526 -0.00045 0.00000 -0.03332 -0.03971 1.96555 A19 2.07808 0.00301 0.00000 0.02640 0.02214 2.10022 A20 2.07142 -0.00094 0.00000 0.01889 0.02016 2.09158 A21 2.08073 -0.00233 0.00000 -0.05555 -0.05345 2.02729 A22 2.05854 -0.00060 0.00000 -0.00245 -0.00352 2.05502 A23 2.12048 -0.00106 0.00000 -0.02747 -0.02635 2.09413 A24 1.99482 0.00057 0.00000 0.00602 0.00499 1.99980 A25 1.80256 0.00001 0.00000 0.01538 0.01056 1.81312 A26 1.73005 0.00338 0.00000 0.10378 0.10545 1.83551 A27 1.62536 -0.00164 0.00000 -0.01800 -0.01709 1.60827 A28 1.81099 0.00014 0.00000 -0.03466 -0.03766 1.77333 A29 1.62234 -0.00077 0.00000 -0.01421 -0.01453 1.60782 A30 1.70906 0.00288 0.00000 0.10002 0.10240 1.81146 D1 2.97369 0.00120 0.00000 0.02136 0.01885 2.99255 D2 0.19207 0.00308 0.00000 0.10761 0.10677 0.29885 D3 -0.69180 -0.00047 0.00000 -0.08704 -0.08722 -0.77901 D4 2.80977 0.00141 0.00000 -0.00078 0.00070 2.81047 D5 -1.17241 0.00240 0.00000 -0.05650 -0.05425 -1.22666 D6 -3.06089 -0.00001 0.00000 -0.10414 -0.10260 3.11969 D7 0.58438 0.00155 0.00000 0.00602 0.00475 0.58913 D8 1.60788 0.00075 0.00000 -0.13861 -0.13695 1.47093 D9 -0.28060 -0.00166 0.00000 -0.18624 -0.18531 -0.46591 D10 -2.91852 -0.00010 0.00000 -0.07609 -0.07796 -2.99648 D11 0.07010 -0.00041 0.00000 0.18300 0.18352 0.25362 D12 2.14715 0.00005 0.00000 0.24052 0.23961 2.38677 D13 -2.11157 -0.00080 0.00000 0.17681 0.17867 -1.93290 D14 2.20663 0.00068 0.00000 0.24486 0.24453 2.45116 D15 -1.99950 0.00113 0.00000 0.30238 0.30063 -1.69887 D16 0.02496 0.00029 0.00000 0.23867 0.23968 0.26464 D17 -2.05714 0.00089 0.00000 0.25963 0.26014 -1.79699 D18 0.01992 0.00134 0.00000 0.31715 0.31624 0.33616 D19 2.04439 0.00050 0.00000 0.25344 0.25529 2.29968 D20 1.09719 -0.00147 0.00000 -0.08777 -0.08904 1.00814 D21 -1.69814 -0.00017 0.00000 -0.04424 -0.04401 -1.74215 D22 -0.65489 0.00044 0.00000 -0.02019 -0.01914 -0.67403 D23 2.83297 0.00173 0.00000 0.02334 0.02590 2.85887 D24 3.05882 -0.00047 0.00000 -0.13328 -0.13541 2.92342 D25 0.26350 0.00083 0.00000 -0.08975 -0.09037 0.17313 D26 0.57007 0.00084 0.00000 -0.10009 -0.09991 0.47016 D27 -3.08467 -0.00137 0.00000 -0.15018 -0.14890 3.04961 D28 -2.91966 -0.00018 0.00000 -0.12885 -0.12925 -3.04891 D29 -0.29121 -0.00239 0.00000 -0.17894 -0.17824 -0.46945 D30 1.08619 -0.00258 0.00000 -0.11354 -0.11548 0.97071 D31 -1.69543 -0.00070 0.00000 -0.02728 -0.02756 -1.72299 D32 0.12541 -0.00080 0.00000 0.14910 0.14924 0.27466 D33 -1.96409 0.00004 0.00000 0.16300 0.16369 -1.80040 D34 2.31141 -0.00075 0.00000 0.14721 0.14755 2.45895 D35 -2.00359 -0.00128 0.00000 0.10637 0.10512 -1.89847 D36 2.19009 -0.00044 0.00000 0.12027 0.11957 2.30965 D37 0.18240 -0.00123 0.00000 0.10448 0.10342 0.28583 D38 2.26578 -0.00166 0.00000 0.10474 0.10412 2.36990 D39 0.17627 -0.00082 0.00000 0.11865 0.11856 0.29484 D40 -1.83141 -0.00161 0.00000 0.10286 0.10242 -1.72899 D41 -1.19187 0.00188 0.00000 -0.06201 -0.06004 -1.25191 D42 1.60159 0.00086 0.00000 -0.09076 -0.08938 1.51220 Item Value Threshold Converged? Maximum Force 0.005570 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.391193 0.001800 NO RMS Displacement 0.120905 0.001200 NO Predicted change in Energy=-2.722035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834619 1.080914 3.428342 2 6 0 0.469416 1.240681 2.964860 3 6 0 1.073141 0.267094 2.184940 4 6 0 1.364335 -1.279473 3.545182 5 6 0 0.582106 -0.952295 4.622519 6 6 0 -0.782420 -0.759562 4.464698 7 1 0 -1.206388 1.794851 4.141381 8 1 0 1.120744 1.873844 3.530005 9 1 0 1.029142 -0.496401 5.491354 10 1 0 -1.270724 -1.274457 3.656065 11 1 0 -1.403244 -0.587080 5.324292 12 1 0 -1.581514 0.720500 2.743757 13 1 0 2.071100 0.389624 1.806077 14 1 0 0.407372 -0.260130 1.523279 15 1 0 1.022172 -1.951181 2.783260 16 1 0 2.435820 -1.236834 3.607522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393144 0.000000 3 C 2.418244 1.385869 0.000000 4 C 3.228076 2.736573 2.080125 0.000000 5 C 2.750837 2.751304 2.769443 1.370979 0.000000 6 C 2.112844 2.795994 3.113588 2.392567 1.387078 7 H 1.075334 2.121232 3.370157 4.051609 3.313158 8 H 2.112467 1.069819 2.095976 3.162748 3.077463 9 H 3.196489 3.116716 3.393705 2.124415 1.078218 10 H 2.406203 3.135566 3.167695 2.637395 2.114426 11 H 2.588468 3.523420 4.088720 3.362162 2.137167 12 H 1.075364 2.127390 2.750464 3.649685 3.318017 13 H 3.398945 2.152316 1.074463 2.511948 3.456905 14 H 2.640115 2.081932 1.076573 2.458237 3.180395 15 H 3.613503 3.244457 2.298114 1.071817 2.138763 16 H 4.012460 3.227668 2.478393 1.074144 2.132472 6 7 8 9 10 6 C 0.000000 7 H 2.609465 0.000000 8 H 3.380904 2.407397 0.000000 9 H 2.098817 3.474170 3.077880 0.000000 10 H 1.075846 3.108106 3.955604 3.043524 0.000000 11 H 1.074278 2.666764 3.955519 2.439802 1.809152 12 H 2.406403 1.802304 3.041477 3.980661 2.215570 13 H 4.065891 4.262655 2.465363 3.930900 4.166462 14 H 3.212007 3.698868 3.014912 4.023436 2.897178 15 H 2.739297 4.565493 3.898482 3.074118 2.545018 16 H 3.364463 4.768836 3.378129 2.464915 3.707053 11 12 13 14 15 11 H 0.000000 12 H 2.898398 0.000000 13 H 5.040124 3.785539 0.000000 14 H 4.222905 2.531180 1.808355 0.000000 15 H 3.768324 3.730767 2.744905 2.196630 0.000000 16 H 4.255337 4.551508 2.454300 3.068000 1.785525 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 1.148203 -1.145974 0.050031 2 6 0 1.367796 0.148443 -0.415923 3 6 0 0.919082 1.248647 0.297407 4 6 0 -1.143540 1.127424 0.056960 5 6 0 -1.368470 -0.138816 -0.418040 6 6 0 -0.946741 -1.243953 0.306391 7 1 0 1.390146 -1.964288 -0.604315 8 1 0 1.493093 0.279619 -1.470249 9 1 0 -1.530608 -0.295334 -1.472444 10 1 0 -0.861133 -1.140184 1.373794 11 1 0 -1.199576 -2.233208 -0.027558 12 1 0 1.325822 -1.353509 1.090121 13 1 0 1.100700 2.251358 -0.043264 14 1 0 0.936209 1.132074 1.367513 15 1 0 -1.231710 1.362661 1.098920 16 1 0 -1.280927 1.986182 -0.573473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5554685 3.8621964 2.4484131 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 230.2858007219 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) = -231.597170783 A.U. after 14 cycles Convg = 0.4882D-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 0.003813697 0.004574809 -0.005641809 2 6 -0.000894500 -0.005259504 0.000517773 3 6 -0.010689913 0.013531073 -0.005632211 4 6 0.013456333 0.002884630 -0.014909361 5 6 -0.013512552 -0.002713589 0.008657284 6 6 0.004519456 -0.002288972 0.000722261 7 1 -0.000688876 -0.001649874 0.001082914 8 1 0.002062780 0.004857031 0.002466080 9 1 0.002713513 -0.002826752 -0.002317030 10 1 -0.000643241 -0.001565891 0.002078444 11 1 -0.000044728 0.005331402 -0.001238514 12 1 0.000353020 -0.002855028 0.001354556 13 1 0.000428834 0.000674190 0.003178881 14 1 0.003593829 -0.005371776 -0.000104722 15 1 -0.004730365 -0.003955787 0.003691696 16 1 0.000262712 -0.003365962 0.006093757 ------------------------------------------------------------------- Cartesian Forces: Max 0.014909361 RMS 0.005375247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008877236 RMS 0.002533085 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 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 --- -0.20883 0.00323 0.01378 0.01606 0.01690 Eigenvalues --- 0.01983 0.02224 0.02400 0.02805 0.03372 Eigenvalues --- 0.03825 0.04531 0.05276 0.05478 0.05728 Eigenvalues --- 0.06000 0.06392 0.06561 0.07427 0.07750 Eigenvalues --- 0.07791 0.09311 0.10124 0.10922 0.14669 Eigenvalues --- 0.17547 0.19040 0.25899 0.34291 0.34786 Eigenvalues --- 0.37096 0.37293 0.37486 0.37771 0.37970 Eigenvalues --- 0.38462 0.38601 0.39034 0.39078 0.41861 Eigenvalues --- 0.42622 0.648141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.57711 -0.54133 -0.25493 -0.24919 0.23066 R4 D29 D27 D9 D24 1 0.22987 0.10781 0.10402 -0.09960 0.09770 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06479 -0.24919 0.00002 -0.20883 2 R2 -0.00531 0.00236 -0.00203 0.00323 3 R3 -0.00584 0.00330 0.00131 0.01378 4 R4 -0.04346 0.22987 -0.00119 0.01606 5 R5 -0.00700 -0.00412 0.00038 0.01690 6 R6 0.58918 -0.54133 0.00010 0.01983 7 R7 -0.00944 -0.00273 -0.00084 0.02224 8 R8 -0.00885 -0.00389 0.00083 0.02400 9 R9 -0.04911 0.23066 0.00476 0.02805 10 R10 -0.00892 -0.00377 -0.00001 0.03372 11 R11 -0.00945 -0.00319 0.00876 0.03825 12 R12 0.06101 -0.25493 -0.00079 0.04531 13 R13 -0.00687 0.00105 0.00591 0.05276 14 R14 -0.00583 0.00329 -0.00088 0.05478 15 R15 -0.00532 0.00202 -0.00107 0.05728 16 R16 -0.57844 0.57711 0.00427 0.06000 17 A1 -0.05117 0.03502 -0.00738 0.06392 18 A2 -0.02751 0.03256 0.00309 0.06561 19 A3 -0.01552 -0.00239 0.00141 0.07427 20 A4 -0.02827 0.02094 -0.00313 0.07750 21 A5 0.01240 -0.01221 0.00288 0.07791 22 A6 0.01492 -0.01161 0.00690 0.09311 23 A7 -0.10359 0.08796 0.00264 0.10124 24 A8 0.04163 -0.03892 0.00482 0.10922 25 A9 0.01337 -0.04083 0.00535 0.14669 26 A10 -0.03775 0.00515 0.00042 0.17547 27 A11 -0.00931 0.03394 -0.00274 0.19040 28 A12 0.03559 0.00526 -0.00806 0.25899 29 A13 -0.10201 0.08107 0.00128 0.34291 30 A14 -0.00626 0.01389 0.00838 0.34786 31 A15 -0.03374 -0.00072 -0.00056 0.37096 32 A16 0.01121 -0.03000 -0.00073 0.37293 33 A17 0.02715 -0.01961 -0.00128 0.37486 34 A18 0.02560 0.00757 0.00154 0.37771 35 A19 0.00260 -0.00184 0.00309 0.37970 36 A20 0.00023 0.00379 0.00075 0.38462 37 A21 -0.00319 -0.00090 -0.00055 0.38601 38 A22 -0.01334 0.03558 0.00103 0.39034 39 A23 -0.05619 0.03975 -0.00058 0.39078 40 A24 -0.01319 -0.00644 -0.00514 0.41861 41 A25 0.11596 -0.07955 0.00288 0.42622 42 A26 0.04147 -0.00588 0.00376 0.64814 43 A27 -0.00485 -0.02126 0.000001000.00000 44 A28 0.11460 -0.09706 0.000001000.00000 45 A29 -0.00787 -0.02098 0.000001000.00000 46 A30 0.04375 -0.00782 0.000001000.00000 47 D1 0.15886 -0.09600 0.000001000.00000 48 D2 0.15703 -0.08567 0.000001000.00000 49 D3 -0.00165 0.01041 0.000001000.00000 50 D4 -0.00348 0.02074 0.000001000.00000 51 D5 0.05700 -0.03573 0.000001000.00000 52 D6 0.16192 -0.08912 0.000001000.00000 53 D7 -0.00436 0.03631 0.000001000.00000 54 D8 0.05833 -0.04621 0.000001000.00000 55 D9 0.16325 -0.09960 0.000001000.00000 56 D10 -0.00303 0.02583 0.000001000.00000 57 D11 -0.00915 0.01186 0.000001000.00000 58 D12 -0.01107 -0.00601 0.000001000.00000 59 D13 0.01341 0.00363 0.000001000.00000 60 D14 -0.01959 0.00581 0.000001000.00000 61 D15 -0.02151 -0.01206 0.000001000.00000 62 D16 0.00297 -0.00242 0.000001000.00000 63 D17 0.00617 0.02179 0.000001000.00000 64 D18 0.00425 0.00392 0.000001000.00000 65 D19 0.02873 0.01357 0.000001000.00000 66 D20 -0.06597 0.04901 0.000001000.00000 67 D21 -0.06420 0.04616 0.000001000.00000 68 D22 0.00443 -0.01075 0.000001000.00000 69 D23 0.00620 -0.01361 0.000001000.00000 70 D24 -0.16989 0.09770 0.000001000.00000 71 D25 -0.16812 0.09484 0.000001000.00000 72 D26 0.00397 -0.02551 0.000001000.00000 73 D27 -0.15787 0.10402 0.000001000.00000 74 D28 0.00294 -0.02173 0.000001000.00000 75 D29 -0.15890 0.10781 0.000001000.00000 76 D30 0.05207 -0.05091 0.000001000.00000 77 D31 0.05024 -0.04059 0.000001000.00000 78 D32 0.01391 -0.00517 0.000001000.00000 79 D33 0.01186 -0.02145 0.000001000.00000 80 D34 0.02086 -0.00739 0.000001000.00000 81 D35 -0.00555 -0.00271 0.000001000.00000 82 D36 -0.00760 -0.01899 0.000001000.00000 83 D37 0.00141 -0.00493 0.000001000.00000 84 D38 0.00522 0.00757 0.000001000.00000 85 D39 0.00317 -0.00872 0.000001000.00000 86 D40 0.01218 0.00535 0.000001000.00000 87 D41 -0.04758 0.04339 0.000001000.00000 88 D42 -0.04860 0.04717 0.000001000.00000 RFO step: Lambda0=2.296793908D-09 Lambda=-6.59801027D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04561249 RMS(Int)= 0.00174390 Iteration 2 RMS(Cart)= 0.00161137 RMS(Int)= 0.00083583 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00083583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 -0.00372 0.00000 -0.01105 -0.01103 2.62163 R2 2.03209 -0.00014 0.00000 -0.00089 -0.00089 2.03119 R3 2.03214 -0.00015 0.00000 -0.00251 -0.00251 2.02963 R4 2.61891 -0.00242 0.00000 -0.00996 -0.00996 2.60895 R5 2.02166 0.00543 0.00000 0.01573 0.01573 2.03739 R6 3.93087 0.00793 0.00000 0.05997 0.05987 3.99074 R7 2.03044 -0.00065 0.00000 -0.00142 -0.00142 2.02902 R8 2.03443 0.00047 0.00000 -0.00294 -0.00294 2.03149 R9 2.59077 0.00888 0.00000 0.03491 0.03487 2.62565 R10 2.02544 0.00136 0.00000 0.00456 0.00456 2.03000 R11 2.02984 0.00048 0.00000 0.00166 0.00166 2.03150 R12 2.62120 -0.00414 0.00000 -0.01504 -0.01501 2.60619 R13 2.03754 -0.00194 0.00000 -0.00525 -0.00525 2.03228 R14 2.03305 -0.00052 0.00000 -0.00154 -0.00154 2.03152 R15 2.03009 -0.00011 0.00000 -0.00106 -0.00106 2.02903 R16 3.99270 0.00058 0.00000 -0.00298 -0.00289 3.98980 A1 2.05790 -0.00031 0.00000 0.00199 0.00149 2.05939 A2 2.06777 0.00132 0.00000 0.03058 0.03026 2.09803 A3 1.98725 0.00042 0.00000 0.00839 0.00679 1.99404 A4 2.11113 -0.00113 0.00000 -0.00094 -0.00119 2.10994 A5 2.05105 -0.00080 0.00000 0.00158 0.00132 2.05237 A6 2.03515 0.00208 0.00000 0.01362 0.01348 2.04863 A7 1.78779 0.00291 0.00000 0.00810 0.00773 1.79552 A8 2.12108 -0.00182 0.00000 -0.01325 -0.01380 2.10728 A9 2.00481 0.00333 0.00000 0.05374 0.05332 2.05813 A10 1.75722 -0.00087 0.00000 -0.02156 -0.02127 1.73595 A11 1.69548 -0.00498 0.00000 -0.06743 -0.06710 1.62839 A12 1.99711 0.00008 0.00000 0.00578 0.00362 2.00073 A13 1.83026 -0.00372 0.00000 -0.01886 -0.01890 1.81136 A14 1.52719 0.00365 0.00000 0.06895 0.06902 1.59621 A15 1.71942 0.00635 0.00000 0.07104 0.07146 1.79089 A16 2.12472 -0.00199 0.00000 -0.04298 -0.04417 2.08055 A17 2.11072 -0.00287 0.00000 -0.03962 -0.04058 2.07014 A18 1.96555 0.00261 0.00000 0.03574 0.03005 1.99560 A19 2.10022 0.00115 0.00000 -0.00324 -0.00380 2.09642 A20 2.09158 -0.00503 0.00000 -0.02954 -0.02934 2.06224 A21 2.02729 0.00346 0.00000 0.03553 0.03582 2.06311 A22 2.05502 -0.00098 0.00000 -0.00383 -0.00436 2.05066 A23 2.09413 0.00169 0.00000 0.02743 0.02703 2.12116 A24 1.99980 -0.00002 0.00000 -0.00146 -0.00146 1.99834 A25 1.81312 0.00224 0.00000 0.00629 0.00602 1.81914 A26 1.83551 -0.00190 0.00000 -0.03475 -0.03456 1.80095 A27 1.60827 -0.00280 0.00000 -0.03933 -0.03918 1.56909 A28 1.77333 0.00157 0.00000 0.01257 0.01231 1.78564 A29 1.60782 0.00045 0.00000 0.02624 0.02635 1.63417 A30 1.81146 -0.00348 0.00000 -0.08029 -0.07975 1.73170 D1 2.99255 -0.00062 0.00000 -0.00906 -0.00945 2.98309 D2 0.29885 -0.00152 0.00000 -0.04764 -0.04780 0.25104 D3 -0.77901 0.00187 0.00000 0.06124 0.06142 -0.71760 D4 2.81047 0.00098 0.00000 0.02266 0.02307 2.83354 D5 -1.22666 0.00144 0.00000 0.01682 0.01724 -1.20942 D6 3.11969 0.00125 0.00000 0.04432 0.04470 -3.11879 D7 0.58913 -0.00162 0.00000 -0.03826 -0.03866 0.55047 D8 1.47093 0.00164 0.00000 0.05216 0.05255 1.52347 D9 -0.46591 0.00144 0.00000 0.07966 0.08001 -0.38590 D10 -2.99648 -0.00143 0.00000 -0.00292 -0.00335 -2.99983 D11 0.25362 0.00019 0.00000 -0.04438 -0.04427 0.20935 D12 2.38677 -0.00127 0.00000 -0.07157 -0.07280 2.31396 D13 -1.93290 0.00199 0.00000 -0.02445 -0.02308 -1.95598 D14 2.45116 -0.00102 0.00000 -0.06455 -0.06495 2.38620 D15 -1.69887 -0.00248 0.00000 -0.09174 -0.09349 -1.79236 D16 0.26464 0.00078 0.00000 -0.04461 -0.04376 0.22088 D17 -1.79699 -0.00251 0.00000 -0.08203 -0.08152 -1.87851 D18 0.33616 -0.00397 0.00000 -0.10922 -0.11005 0.22611 D19 2.29968 -0.00071 0.00000 -0.06209 -0.06032 2.23935 D20 1.00814 -0.00142 0.00000 0.02633 0.02599 1.03413 D21 -1.74215 -0.00097 0.00000 0.01051 0.01042 -1.73173 D22 -0.67403 -0.00280 0.00000 -0.03124 -0.03053 -0.70456 D23 2.85887 -0.00234 0.00000 -0.04707 -0.04611 2.81276 D24 2.92342 0.00248 0.00000 0.08286 0.08200 3.00541 D25 0.17313 0.00293 0.00000 0.06704 0.06642 0.23955 D26 0.47016 0.00303 0.00000 0.04382 0.04370 0.51386 D27 3.04961 0.00431 0.00000 0.08542 0.08573 3.13534 D28 -3.04891 0.00077 0.00000 0.04539 0.04526 -3.00364 D29 -0.46945 0.00206 0.00000 0.08699 0.08729 -0.38217 D30 0.97071 0.00033 0.00000 0.02887 0.02862 0.99932 D31 -1.72299 -0.00056 0.00000 -0.00971 -0.00973 -1.73272 D32 0.27466 -0.00173 0.00000 -0.03653 -0.03669 0.23796 D33 -1.80040 -0.00107 0.00000 -0.04122 -0.04144 -1.84185 D34 2.45895 -0.00062 0.00000 -0.03443 -0.03425 2.42471 D35 -1.89847 -0.00156 0.00000 -0.02505 -0.02486 -1.92333 D36 2.30965 -0.00091 0.00000 -0.02974 -0.02961 2.28005 D37 0.28583 -0.00046 0.00000 -0.02295 -0.02241 0.26341 D38 2.36990 -0.00079 0.00000 -0.01543 -0.01588 2.35402 D39 0.29484 -0.00014 0.00000 -0.02012 -0.02063 0.27421 D40 -1.72899 0.00031 0.00000 -0.01333 -0.01343 -1.74242 D41 -1.25191 0.00190 0.00000 0.00724 0.00724 -1.24467 D42 1.51220 -0.00036 0.00000 0.00881 0.00880 1.52101 Item Value Threshold Converged? Maximum Force 0.008877 0.000450 NO RMS Force 0.002533 0.000300 NO Maximum Displacement 0.181367 0.001800 NO RMS Displacement 0.045626 0.001200 NO Predicted change in Energy=-3.786798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842975 1.076382 3.413963 2 6 0 0.456836 1.262521 2.966228 3 6 0 1.077205 0.314758 2.176964 4 6 0 1.358950 -1.297592 3.511388 5 6 0 0.584600 -0.954805 4.612934 6 6 0 -0.771782 -0.751108 4.468882 7 1 0 -1.229023 1.765457 4.142982 8 1 0 1.089304 1.927866 3.531640 9 1 0 1.076935 -0.516944 5.462906 10 1 0 -1.276013 -1.297584 3.692475 11 1 0 -1.392559 -0.491105 5.305482 12 1 0 -1.587235 0.666157 2.757196 13 1 0 2.090416 0.451618 1.849045 14 1 0 0.464472 -0.263726 1.509446 15 1 0 0.969469 -1.995471 2.793590 16 1 0 2.427840 -1.326328 3.622410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387308 0.000000 3 C 2.407765 1.380598 0.000000 4 C 3.239401 2.768608 2.111809 0.000000 5 C 2.757031 2.764868 2.790769 1.389432 0.000000 6 C 2.111312 2.796814 3.131726 2.399053 1.379136 7 H 1.074861 2.116557 3.359828 4.059407 3.303015 8 H 2.114846 1.078141 2.106516 3.236773 3.119890 9 H 3.228453 3.128005 3.389563 2.120699 1.075438 10 H 2.429158 3.175585 3.230179 2.641179 2.103955 11 H 2.517320 3.459418 4.066543 3.382306 2.145647 12 H 1.074035 2.139526 2.749435 3.620100 3.284532 13 H 3.382911 2.138749 1.073713 2.521540 3.447403 14 H 2.670673 2.109906 1.075019 2.424199 3.181769 15 H 3.620235 3.302592 2.393531 1.074228 2.130991 16 H 4.063828 3.319273 2.570348 1.075024 2.125252 6 7 8 9 10 6 C 0.000000 7 H 2.578444 0.000000 8 H 3.393960 2.403072 0.000000 9 H 2.112030 3.502712 3.115612 0.000000 10 H 1.075032 3.096350 4.003014 3.046340 0.000000 11 H 1.073716 2.543663 3.893274 2.474642 1.807147 12 H 2.367165 1.804766 3.058682 3.977234 2.197245 13 H 4.062299 4.243465 2.452072 3.876242 4.217914 14 H 3.244091 3.731089 3.046762 4.008625 2.977209 15 H 2.717903 4.560571 3.993952 3.053332 2.517386 16 H 3.359311 4.816926 3.519900 2.422286 3.704627 11 12 13 14 15 11 H 0.000000 12 H 2.805515 0.000000 13 H 4.996679 3.794191 0.000000 14 H 4.232039 2.575086 1.808518 0.000000 15 H 3.761901 3.690843 2.852532 2.214270 0.000000 16 H 4.257438 4.565021 2.533727 3.073850 1.805974 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 1.193366 -1.094837 0.077267 2 6 0 1.375364 0.191417 -0.409612 3 6 0 0.895504 1.285636 0.282104 4 6 0 -1.197324 1.091101 0.077251 5 6 0 -1.362611 -0.192865 -0.427362 6 6 0 -0.899671 -1.280499 0.283098 7 1 0 1.450679 -1.918156 -0.564029 8 1 0 1.535389 0.306138 -1.469621 9 1 0 -1.519437 -0.306097 -1.485262 10 1 0 -0.870347 -1.197458 1.354517 11 1 0 -1.020256 -2.282782 -0.082627 12 1 0 1.312586 -1.297903 1.125171 13 1 0 1.019446 2.278557 -0.107261 14 1 0 0.858444 1.226392 1.354850 15 1 0 -1.343764 1.264542 1.127222 16 1 0 -1.450512 1.927056 -0.549448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5553982 3.8185880 2.4276978 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 229.7431843737 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) = -231.600629353 A.U. after 14 cycles Convg = 0.4714D-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 0.001749049 0.003879500 -0.000867862 2 6 -0.002777454 -0.001011446 0.000449868 3 6 0.001434741 0.000447500 -0.001054387 4 6 0.000406833 0.001101002 0.004555269 5 6 0.000329417 -0.005264329 -0.003927295 6 6 -0.000183113 -0.000153523 0.002950211 7 1 -0.001477620 -0.000493562 -0.000162342 8 1 -0.001177444 -0.000321396 -0.001098068 9 1 -0.000077285 0.000326324 -0.000004414 10 1 -0.001074607 0.000214795 0.000374179 11 1 0.001717424 0.000296900 0.001195522 12 1 0.001486940 -0.000234879 -0.001315134 13 1 0.000107955 0.001067704 0.000454646 14 1 0.000713382 -0.000162575 -0.000650243 15 1 -0.001004356 0.001071918 -0.000371590 16 1 -0.000173862 -0.000763933 -0.000528360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005264329 RMS 0.001619398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003135520 RMS 0.000890085 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 15 17 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 --- -0.20903 -0.00175 0.01284 0.01560 0.01834 Eigenvalues --- 0.02155 0.02208 0.02416 0.02977 0.03387 Eigenvalues --- 0.04149 0.04559 0.05266 0.05465 0.05724 Eigenvalues --- 0.06004 0.06310 0.06562 0.07435 0.07729 Eigenvalues --- 0.07808 0.09395 0.09916 0.11058 0.14671 Eigenvalues --- 0.17699 0.18938 0.25946 0.32865 0.34787 Eigenvalues --- 0.37098 0.37293 0.37511 0.37771 0.38021 Eigenvalues --- 0.38468 0.38604 0.39041 0.39078 0.41792 Eigenvalues --- 0.42159 0.522661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R4 1 0.56935 -0.54655 -0.25462 -0.24845 0.23132 R9 D29 D27 D9 D1 1 0.23104 0.11209 0.11134 -0.09907 -0.09809 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06411 -0.24845 0.00098 -0.20903 2 R2 -0.00532 0.00243 -0.00356 -0.00175 3 R3 -0.00586 0.00332 -0.00062 0.01284 4 R4 -0.04547 0.23132 -0.00062 0.01560 5 R5 -0.00687 -0.00337 0.00012 0.01834 6 R6 0.58939 -0.54655 0.00131 0.02155 7 R7 -0.00946 -0.00266 0.00001 0.02208 8 R8 -0.00888 -0.00393 -0.00027 0.02416 9 R9 -0.04704 0.23104 -0.00054 0.02977 10 R10 -0.00889 -0.00355 0.00034 0.03387 11 R11 -0.00944 -0.00308 0.00002 0.04149 12 R12 0.06052 -0.25462 -0.00124 0.04559 13 R13 -0.00692 0.00137 -0.00062 0.05266 14 R14 -0.00585 0.00332 0.00029 0.05465 15 R15 -0.00534 0.00203 -0.00080 0.05724 16 R16 -0.57877 0.56935 -0.00036 0.06004 17 A1 -0.04851 0.03289 -0.00050 0.06310 18 A2 -0.02142 0.02933 -0.00016 0.06562 19 A3 -0.01192 -0.00560 0.00074 0.07435 20 A4 -0.02574 0.01709 0.00054 0.07729 21 A5 0.01120 -0.01042 0.00066 0.07808 22 A6 0.01372 -0.00979 0.00046 0.09395 23 A7 -0.10371 0.08880 -0.00035 0.09916 24 A8 0.03737 -0.03727 -0.00069 0.11058 25 A9 0.00895 -0.03545 -0.00006 0.14671 26 A10 -0.03820 0.00455 -0.00105 0.17699 27 A11 -0.00685 0.03233 0.00037 0.18938 28 A12 0.03110 0.00896 0.00015 0.25946 29 A13 -0.10100 0.08158 0.00295 0.32865 30 A14 -0.01077 0.02228 -0.00111 0.34787 31 A15 -0.03663 0.00166 0.00004 0.37098 32 A16 0.01704 -0.03670 0.00006 0.37293 33 A17 0.03370 -0.02526 0.00000 0.37511 34 A18 0.03242 0.00324 0.00004 0.37771 35 A19 -0.00070 -0.00126 -0.00035 0.38021 36 A20 0.00222 0.00210 0.00006 0.38468 37 A21 -0.00191 -0.00074 -0.00014 0.38604 38 A22 -0.01610 0.03793 -0.00006 0.39041 39 A23 -0.04799 0.03475 0.00011 0.39078 40 A24 -0.01175 -0.00957 0.00117 0.41792 41 A25 0.11634 -0.07960 -0.00061 0.42159 42 A26 0.04183 -0.00831 -0.00590 0.52266 43 A27 -0.00864 -0.01635 0.000001000.00000 44 A28 0.11630 -0.09610 0.000001000.00000 45 A29 -0.00789 -0.01927 0.000001000.00000 46 A30 0.03955 -0.00973 0.000001000.00000 47 D1 0.15833 -0.09809 0.000001000.00000 48 D2 0.15705 -0.08717 0.000001000.00000 49 D3 -0.00439 0.01002 0.000001000.00000 50 D4 -0.00567 0.02094 0.000001000.00000 51 D5 0.05923 -0.03603 0.000001000.00000 52 D6 0.16376 -0.08801 0.000001000.00000 53 D7 -0.00635 0.04207 0.000001000.00000 54 D8 0.05997 -0.04709 0.000001000.00000 55 D9 0.16450 -0.09907 0.000001000.00000 56 D10 -0.00562 0.03101 0.000001000.00000 57 D11 -0.00772 0.00896 0.000001000.00000 58 D12 -0.01078 -0.00844 0.000001000.00000 59 D13 0.01501 0.00091 0.000001000.00000 60 D14 -0.01958 0.00229 0.000001000.00000 61 D15 -0.02264 -0.01511 0.000001000.00000 62 D16 0.00315 -0.00576 0.000001000.00000 63 D17 0.00531 0.01899 0.000001000.00000 64 D18 0.00225 0.00159 0.000001000.00000 65 D19 0.02804 0.01094 0.000001000.00000 66 D20 -0.06760 0.04992 0.000001000.00000 67 D21 -0.06602 0.04977 0.000001000.00000 68 D22 0.00090 -0.01377 0.000001000.00000 69 D23 0.00247 -0.01392 0.000001000.00000 70 D24 -0.16668 0.09620 0.000001000.00000 71 D25 -0.16510 0.09606 0.000001000.00000 72 D26 0.00423 -0.02041 0.000001000.00000 73 D27 -0.16039 0.11134 0.000001000.00000 74 D28 0.00352 -0.01967 0.000001000.00000 75 D29 -0.16110 0.11209 0.000001000.00000 76 D30 0.05066 -0.04949 0.000001000.00000 77 D31 0.04938 -0.03857 0.000001000.00000 78 D32 0.01276 -0.00595 0.000001000.00000 79 D33 0.00917 -0.02128 0.000001000.00000 80 D34 0.01701 -0.00599 0.000001000.00000 81 D35 -0.00452 -0.00316 0.000001000.00000 82 D36 -0.00812 -0.01849 0.000001000.00000 83 D37 -0.00028 -0.00321 0.000001000.00000 84 D38 0.00554 0.00772 0.000001000.00000 85 D39 0.00195 -0.00761 0.000001000.00000 86 D40 0.00978 0.00768 0.000001000.00000 87 D41 -0.04779 0.04489 0.000001000.00000 88 D42 -0.04849 0.04564 0.000001000.00000 RFO step: Lambda0=4.585523200D-06 Lambda=-4.65763755D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11149838 RMS(Int)= 0.01167991 Iteration 2 RMS(Cart)= 0.01139779 RMS(Int)= 0.00193386 Iteration 3 RMS(Cart)= 0.00011045 RMS(Int)= 0.00193089 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00193089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62163 -0.00176 0.00000 -0.02247 -0.02185 2.59979 R2 2.03119 0.00010 0.00000 -0.00320 -0.00320 2.02800 R3 2.02963 -0.00014 0.00000 -0.00057 -0.00057 2.02906 R4 2.60895 0.00044 0.00000 -0.00684 -0.00609 2.60287 R5 2.03739 -0.00146 0.00000 -0.00637 -0.00637 2.03103 R6 3.99074 0.00185 0.00000 0.10044 0.10117 4.09191 R7 2.02902 0.00010 0.00000 -0.00012 -0.00012 2.02890 R8 2.03149 0.00008 0.00000 -0.00160 -0.00160 2.02989 R9 2.62565 -0.00248 0.00000 -0.03577 -0.03622 2.58943 R10 2.03000 -0.00008 0.00000 -0.00298 -0.00298 2.02701 R11 2.03150 -0.00021 0.00000 -0.00623 -0.00623 2.02527 R12 2.60619 -0.00025 0.00000 0.00606 0.00515 2.61134 R13 2.03228 0.00009 0.00000 0.01684 0.01684 2.04912 R14 2.03152 0.00012 0.00000 -0.00201 -0.00201 2.02951 R15 2.02903 0.00001 0.00000 -0.00089 -0.00089 2.02814 R16 3.98980 0.00314 0.00000 0.07399 0.07326 4.06306 A1 2.05939 0.00034 0.00000 0.04755 0.04178 2.10117 A2 2.09803 -0.00040 0.00000 -0.01532 -0.01521 2.08283 A3 1.99404 0.00009 0.00000 0.01464 0.01645 2.01049 A4 2.10994 0.00227 0.00000 0.05685 0.05296 2.16290 A5 2.05237 -0.00137 0.00000 -0.01267 -0.01322 2.03915 A6 2.04863 -0.00083 0.00000 -0.00609 -0.00738 2.04125 A7 1.79552 -0.00043 0.00000 -0.04824 -0.05201 1.74352 A8 2.10728 -0.00019 0.00000 -0.02705 -0.02689 2.08040 A9 2.05813 0.00006 0.00000 0.04034 0.03982 2.09795 A10 1.73595 0.00094 0.00000 0.00557 0.00510 1.74105 A11 1.62839 -0.00022 0.00000 -0.00418 -0.00133 1.62706 A12 2.00073 -0.00001 0.00000 0.01300 0.01248 2.01321 A13 1.81136 0.00066 0.00000 0.01284 0.00773 1.81909 A14 1.59621 -0.00143 0.00000 -0.08857 -0.08684 1.50937 A15 1.79089 0.00042 0.00000 -0.05683 -0.05449 1.73639 A16 2.08055 0.00027 0.00000 0.00128 -0.00011 2.08044 A17 2.07014 -0.00029 0.00000 0.04777 0.04699 2.11713 A18 1.99560 0.00017 0.00000 0.01937 0.01352 2.00912 A19 2.09642 0.00207 0.00000 -0.00015 -0.00338 2.09304 A20 2.06224 -0.00115 0.00000 0.02364 0.02286 2.08510 A21 2.06311 -0.00112 0.00000 0.00714 0.00691 2.07001 A22 2.05066 -0.00007 0.00000 0.02869 0.02924 2.07990 A23 2.12116 -0.00043 0.00000 -0.02243 -0.02222 2.09895 A24 1.99834 0.00033 0.00000 0.01305 0.01231 2.01066 A25 1.81914 -0.00049 0.00000 -0.04934 -0.05198 1.76716 A26 1.80095 0.00018 0.00000 -0.11673 -0.11332 1.68763 A27 1.56909 0.00023 0.00000 0.07875 0.07912 1.64822 A28 1.78564 0.00026 0.00000 0.02221 0.01791 1.80355 A29 1.63417 -0.00094 0.00000 -0.06675 -0.06675 1.56742 A30 1.73170 0.00101 0.00000 0.00367 0.00725 1.73896 D1 2.98309 -0.00036 0.00000 0.01175 0.00918 2.99228 D2 0.25104 -0.00031 0.00000 -0.08906 -0.09088 0.16017 D3 -0.71760 -0.00025 0.00000 0.10770 0.10735 -0.61025 D4 2.83354 -0.00020 0.00000 0.00689 0.00729 2.84083 D5 -1.20942 0.00086 0.00000 0.00237 0.00220 -1.20722 D6 -3.11879 0.00008 0.00000 0.04194 0.04183 -3.07696 D7 0.55047 0.00037 0.00000 -0.01722 -0.01849 0.53197 D8 1.52347 0.00068 0.00000 0.10145 0.10108 1.62455 D9 -0.38590 -0.00009 0.00000 0.14101 0.14070 -0.24519 D10 -2.99983 0.00020 0.00000 0.08185 0.08038 -2.91944 D11 0.20935 -0.00058 0.00000 -0.18258 -0.18358 0.02576 D12 2.31396 -0.00061 0.00000 -0.20557 -0.20686 2.10711 D13 -1.95598 -0.00074 0.00000 -0.21617 -0.21493 -2.17090 D14 2.38620 -0.00058 0.00000 -0.22723 -0.22815 2.15805 D15 -1.79236 -0.00061 0.00000 -0.25022 -0.25142 -2.04378 D16 0.22088 -0.00074 0.00000 -0.26082 -0.25949 -0.03861 D17 -1.87851 -0.00050 0.00000 -0.21401 -0.21491 -2.09342 D18 0.22611 -0.00053 0.00000 -0.23700 -0.23818 -0.01207 D19 2.23935 -0.00066 0.00000 -0.24759 -0.24625 1.99310 D20 1.03413 -0.00123 0.00000 0.09794 0.09784 1.13198 D21 -1.73173 -0.00040 0.00000 0.00646 0.00718 -1.72454 D22 -0.70456 -0.00003 0.00000 0.19562 0.19654 -0.50802 D23 2.81276 0.00081 0.00000 0.10413 0.10589 2.91865 D24 3.00541 -0.00039 0.00000 0.06001 0.05834 3.06375 D25 0.23955 0.00044 0.00000 -0.03148 -0.03232 0.20723 D26 0.51386 0.00083 0.00000 0.00396 0.00483 0.51870 D27 3.13534 0.00056 0.00000 0.04953 0.05205 -3.09579 D28 -3.00364 0.00000 0.00000 0.09898 0.09812 -2.90552 D29 -0.38217 -0.00028 0.00000 0.14455 0.14534 -0.23683 D30 0.99932 -0.00042 0.00000 0.16660 0.16489 1.16422 D31 -1.73272 -0.00037 0.00000 0.06579 0.06483 -1.66789 D32 0.23796 -0.00089 0.00000 -0.16418 -0.16151 0.07645 D33 -1.84185 -0.00060 0.00000 -0.17935 -0.17621 -2.01806 D34 2.42471 -0.00089 0.00000 -0.17922 -0.17635 2.24836 D35 -1.92333 -0.00114 0.00000 -0.14147 -0.14461 -2.06794 D36 2.28005 -0.00085 0.00000 -0.15663 -0.15931 2.12073 D37 0.26341 -0.00113 0.00000 -0.15651 -0.15945 0.10397 D38 2.35402 -0.00131 0.00000 -0.16438 -0.16403 2.18999 D39 0.27421 -0.00102 0.00000 -0.17954 -0.17874 0.09547 D40 -1.74242 -0.00131 0.00000 -0.17941 -0.17887 -1.92129 D41 -1.24467 0.00181 0.00000 0.06030 0.06388 -1.18079 D42 1.52101 0.00098 0.00000 0.15532 0.15716 1.67817 Item Value Threshold Converged? Maximum Force 0.003136 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.340096 0.001800 NO RMS Displacement 0.117512 0.001200 NO Predicted change in Energy=-4.686252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886794 1.036186 3.327145 2 6 0 0.428834 1.225135 2.972039 3 6 0 1.140081 0.361030 2.169157 4 6 0 1.302883 -1.337189 3.502673 5 6 0 0.620318 -0.949942 4.625958 6 6 0 -0.740529 -0.719032 4.560297 7 1 0 -1.346645 1.667922 4.062766 8 1 0 0.997083 1.917486 3.566075 9 1 0 1.170354 -0.571957 5.480594 10 1 0 -1.330225 -1.264523 3.847481 11 1 0 -1.273148 -0.375072 5.426244 12 1 0 -1.562348 0.587304 2.623558 13 1 0 2.181248 0.550965 1.988548 14 1 0 0.637614 -0.207302 1.408650 15 1 0 0.789498 -1.897109 2.745376 16 1 0 2.368214 -1.453806 3.510970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375747 0.000000 3 C 2.430020 1.377377 0.000000 4 C 3.233946 2.758811 2.165345 0.000000 5 C 2.811229 2.739174 2.832786 1.370265 0.000000 6 C 2.150080 2.769432 3.228123 2.382482 1.381859 7 H 1.073169 2.130276 3.387851 4.045294 3.322551 8 H 2.093507 1.074772 2.096278 3.269624 3.080170 9 H 3.384572 3.173679 3.440493 2.124927 1.084350 10 H 2.400133 3.171606 3.400236 2.656583 2.123583 11 H 2.558737 3.388293 4.119968 3.355850 2.134513 12 H 1.073733 2.119687 2.749692 3.561751 3.337179 13 H 3.382331 2.119602 1.073649 2.574728 3.412500 14 H 2.747855 2.130645 1.074172 2.470660 3.301951 15 H 3.428211 3.151168 2.356720 1.072648 2.112425 16 H 4.102308 3.350875 2.569513 1.071727 2.133593 6 7 8 9 10 6 C 0.000000 7 H 2.512461 0.000000 8 H 3.310438 2.408744 0.000000 9 H 2.126041 3.655486 3.145271 0.000000 10 H 1.073969 2.940383 3.952307 3.065877 0.000000 11 H 1.073246 2.457295 3.724245 2.452024 1.812974 12 H 2.476461 1.812618 3.034536 4.119976 2.231845 13 H 4.094333 4.242170 2.399628 3.804897 4.368303 14 H 3.477646 3.807635 3.049331 4.122803 3.307265 15 H 2.650054 4.359825 3.907400 3.063087 2.471442 16 H 3.362330 4.883631 3.639869 2.468187 3.718537 11 12 13 14 15 11 H 0.000000 12 H 2.977391 0.000000 13 H 4.960660 3.797245 0.000000 14 H 4.451990 2.635761 1.814954 0.000000 15 H 3.709200 3.423205 2.915960 2.159942 0.000000 16 H 4.253406 4.516963 2.524248 2.994744 1.809695 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 -1.038050 1.255423 0.142636 2 6 0 -1.346047 0.040563 -0.424756 3 6 0 -1.134988 -1.172134 0.193297 4 6 0 1.029397 -1.231231 0.167567 5 6 0 1.391787 -0.044397 -0.413573 6 6 0 1.107943 1.149333 0.222018 7 1 0 -1.097386 2.156237 -0.437628 8 1 0 -1.493601 0.025707 -1.489247 9 1 0 1.651206 -0.023172 -1.466220 10 1 0 1.065840 1.174029 1.294877 11 1 0 1.351448 2.083256 -0.247397 12 1 0 -1.154003 1.385747 1.202105 13 1 0 -1.348073 -2.077463 -0.343076 14 1 0 -1.184799 -1.249118 1.263548 15 1 0 0.974491 -1.295044 1.236907 16 1 0 1.174632 -2.165529 -0.337005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5440375 3.7719306 2.3932974 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 229.2309000818 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) = -231.600396587 A.U. after 14 cycles Convg = 0.8157D-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 -0.002885907 -0.007953344 0.006206266 2 6 0.003974076 0.010801993 -0.009499436 3 6 -0.001262261 0.005591144 0.004177041 4 6 0.005043216 0.000255380 -0.007314023 5 6 -0.002270067 -0.007346803 0.008591388 6 6 -0.002029184 0.007255956 -0.001445286 7 1 0.000120077 0.004904224 -0.004310746 8 1 0.002126464 -0.001902304 0.002996826 9 1 -0.002780631 -0.000186395 -0.006765461 10 1 0.000429788 -0.002028354 0.001790282 11 1 -0.000282691 -0.001459427 0.000656828 12 1 -0.000584776 -0.002459598 0.001247331 13 1 -0.000379828 0.000137138 -0.001400901 14 1 -0.000399402 -0.000281034 0.000982779 15 1 0.000257106 -0.003662377 0.002270062 16 1 0.000924021 -0.001666197 0.001817050 ------------------------------------------------------------------- Cartesian Forces: Max 0.010801993 RMS 0.004118566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006807677 RMS 0.002105248 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 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 --- -0.20957 0.00376 0.00818 0.01658 0.01698 Eigenvalues --- 0.01949 0.02383 0.02512 0.03041 0.03494 Eigenvalues --- 0.04178 0.04759 0.05321 0.05530 0.05905 Eigenvalues --- 0.06143 0.06365 0.06595 0.07522 0.07768 Eigenvalues --- 0.07932 0.09480 0.09958 0.11441 0.15065 Eigenvalues --- 0.17910 0.19297 0.26117 0.33019 0.34977 Eigenvalues --- 0.37102 0.37297 0.37542 0.37776 0.38104 Eigenvalues --- 0.38488 0.38611 0.39053 0.39083 0.42072 Eigenvalues --- 0.42342 0.524981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56174 -0.55131 -0.25413 -0.24829 0.23396 R4 D27 D29 D25 D1 1 0.23050 0.11152 0.10793 0.10179 -0.10148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06241 -0.24829 -0.00423 -0.20957 2 R2 -0.00535 0.00263 0.00024 0.00376 3 R3 -0.00587 0.00334 0.00218 0.00818 4 R4 -0.04518 0.23050 0.00228 0.01658 5 R5 -0.00693 -0.00316 -0.00039 0.01698 6 R6 0.58955 -0.55131 0.00049 0.01949 7 R7 -0.00947 -0.00256 -0.00098 0.02383 8 R8 -0.00890 -0.00396 -0.00151 0.02512 9 R9 -0.04773 0.23396 0.00086 0.03041 10 R10 -0.00893 -0.00331 -0.00172 0.03494 11 R11 -0.00951 -0.00287 -0.00244 0.04178 12 R12 0.06225 -0.25413 0.00412 0.04759 13 R13 -0.00675 0.00086 0.00100 0.05321 14 R14 -0.00587 0.00349 0.00091 0.05530 15 R15 -0.00535 0.00211 0.00293 0.05905 16 R16 -0.57822 0.56174 0.00499 0.06143 17 A1 -0.03647 0.02412 0.00007 0.06365 18 A2 -0.02032 0.02996 -0.00049 0.06595 19 A3 -0.01004 -0.00933 -0.00258 0.07522 20 A4 -0.01630 0.00705 -0.00023 0.07768 21 A5 0.00520 -0.00382 -0.00304 0.07932 22 A6 0.01087 -0.00694 -0.00211 0.09480 23 A7 -0.10280 0.08913 0.00079 0.09958 24 A8 0.02882 -0.03267 0.00188 0.11441 25 A9 0.00976 -0.03454 0.00435 0.15065 26 A10 -0.03892 0.00311 -0.00241 0.17910 27 A11 -0.00713 0.03285 -0.00630 0.19297 28 A12 0.02975 0.01023 -0.00009 0.26117 29 A13 -0.10368 0.08934 0.00315 0.33019 30 A14 -0.00899 0.02437 0.00685 0.34977 31 A15 -0.03373 -0.00213 -0.00032 0.37102 32 A16 0.00454 -0.02866 0.00025 0.37297 33 A17 0.03220 -0.02518 0.00023 0.37542 34 A18 0.02589 0.00703 -0.00006 0.37776 35 A19 -0.01071 0.00696 0.00100 0.38104 36 A20 0.00771 -0.00279 -0.00048 0.38488 37 A21 0.00283 -0.00496 0.00062 0.38611 38 A22 -0.01322 0.03388 0.00006 0.39053 39 A23 -0.04626 0.03408 -0.00080 0.39083 40 A24 -0.00908 -0.01227 0.00056 0.42072 41 A25 0.11742 -0.08219 0.01104 0.42342 42 A26 0.03918 -0.00147 -0.00508 0.52498 43 A27 -0.00956 -0.01589 0.000001000.00000 44 A28 0.11736 -0.09674 0.000001000.00000 45 A29 -0.01032 -0.01275 0.000001000.00000 46 A30 0.04017 -0.01137 0.000001000.00000 47 D1 0.16141 -0.10148 0.000001000.00000 48 D2 0.16012 -0.08610 0.000001000.00000 49 D3 -0.00470 0.00567 0.000001000.00000 50 D4 -0.00599 0.02104 0.000001000.00000 51 D5 0.06422 -0.03728 0.000001000.00000 52 D6 0.16631 -0.08634 0.000001000.00000 53 D7 -0.00532 0.04754 0.000001000.00000 54 D8 0.06458 -0.05217 0.000001000.00000 55 D9 0.16668 -0.10122 0.000001000.00000 56 D10 -0.00496 0.03266 0.000001000.00000 57 D11 -0.00374 0.00807 0.000001000.00000 58 D12 -0.00876 -0.00893 0.000001000.00000 59 D13 0.01576 0.00197 0.000001000.00000 60 D14 -0.01752 0.00223 0.000001000.00000 61 D15 -0.02254 -0.01478 0.000001000.00000 62 D16 0.00198 -0.00388 0.000001000.00000 63 D17 0.00565 0.02041 0.000001000.00000 64 D18 0.00063 0.00340 0.000001000.00000 65 D19 0.02515 0.01430 0.000001000.00000 66 D20 -0.06366 0.04653 0.000001000.00000 67 D21 -0.06344 0.05048 0.000001000.00000 68 D22 0.00554 -0.02551 0.000001000.00000 69 D23 0.00576 -0.02156 0.000001000.00000 70 D24 -0.16778 0.09784 0.000001000.00000 71 D25 -0.16756 0.10179 0.000001000.00000 72 D26 0.00526 -0.01713 0.000001000.00000 73 D27 -0.15947 0.11152 0.000001000.00000 74 D28 0.00586 -0.02072 0.000001000.00000 75 D29 -0.15887 0.10793 0.000001000.00000 76 D30 0.04963 -0.05424 0.000001000.00000 77 D31 0.04835 -0.03886 0.000001000.00000 78 D32 0.00019 0.00397 0.000001000.00000 79 D33 0.00109 -0.01481 0.000001000.00000 80 D34 0.00915 0.00094 0.000001000.00000 81 D35 -0.00511 0.00104 0.000001000.00000 82 D36 -0.00421 -0.01773 0.000001000.00000 83 D37 0.00385 -0.00199 0.000001000.00000 84 D38 0.00108 0.01342 0.000001000.00000 85 D39 0.00198 -0.00536 0.000001000.00000 86 D40 0.01004 0.01039 0.000001000.00000 87 D41 -0.04802 0.04488 0.000001000.00000 88 D42 -0.04743 0.04129 0.000001000.00000 RFO step: Lambda0=8.544478147D-05 Lambda=-3.09715635D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03395639 RMS(Int)= 0.00078852 Iteration 2 RMS(Cart)= 0.00078717 RMS(Int)= 0.00031891 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00031891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59979 0.00557 0.00000 0.01308 0.01312 2.61291 R2 2.02800 -0.00012 0.00000 0.00002 0.00002 2.02802 R3 2.02906 0.00058 0.00000 -0.00035 -0.00035 2.02871 R4 2.60287 -0.00254 0.00000 0.00135 0.00140 2.60427 R5 2.03103 0.00156 0.00000 0.01054 0.01054 2.04157 R6 4.09191 0.00559 0.00000 0.00830 0.00846 4.10037 R7 2.02890 -0.00011 0.00000 -0.00106 -0.00106 2.02785 R8 2.02989 -0.00036 0.00000 -0.00204 -0.00204 2.02785 R9 2.58943 0.00550 0.00000 0.02044 0.02046 2.60988 R10 2.02701 0.00019 0.00000 0.00108 0.00108 2.02809 R11 2.02527 0.00111 0.00000 0.00225 0.00225 2.02752 R12 2.61134 0.00199 0.00000 -0.00478 -0.00489 2.60645 R13 2.04912 -0.00681 0.00000 -0.01449 -0.01449 2.03463 R14 2.02951 -0.00039 0.00000 -0.00026 -0.00026 2.02924 R15 2.02814 0.00020 0.00000 0.00006 0.00006 2.02820 R16 4.06306 0.00114 0.00000 0.04557 0.04541 4.10847 A1 2.10117 -0.00317 0.00000 -0.01281 -0.01400 2.08717 A2 2.08283 0.00185 0.00000 0.00938 0.00939 2.09222 A3 2.01049 0.00010 0.00000 0.00149 0.00260 2.01310 A4 2.16290 -0.00183 0.00000 -0.03506 -0.03481 2.12810 A5 2.03915 0.00101 0.00000 0.01315 0.01282 2.05197 A6 2.04125 0.00022 0.00000 0.01289 0.01241 2.05366 A7 1.74352 0.00416 0.00000 0.02782 0.02792 1.77143 A8 2.08040 -0.00092 0.00000 0.01851 0.01829 2.09869 A9 2.09795 0.00001 0.00000 -0.01028 -0.00993 2.08802 A10 1.74105 0.00056 0.00000 -0.00477 -0.00548 1.73557 A11 1.62706 -0.00346 0.00000 -0.04373 -0.04361 1.58345 A12 2.01321 0.00027 0.00000 -0.00031 -0.00067 2.01254 A13 1.81909 -0.00338 0.00000 -0.03045 -0.03022 1.78887 A14 1.50937 0.00393 0.00000 0.07286 0.07300 1.58238 A15 1.73639 0.00250 0.00000 -0.00191 -0.00233 1.73406 A16 2.08044 -0.00146 0.00000 -0.01864 -0.01840 2.06204 A17 2.11713 0.00037 0.00000 -0.00075 -0.00110 2.11604 A18 2.00912 -0.00006 0.00000 0.00492 0.00424 2.01336 A19 2.09304 0.00252 0.00000 0.01737 0.01711 2.11015 A20 2.08510 -0.00207 0.00000 -0.01209 -0.01205 2.07306 A21 2.07001 -0.00084 0.00000 -0.00932 -0.00919 2.06083 A22 2.07990 -0.00165 0.00000 -0.00773 -0.00752 2.07238 A23 2.09895 0.00065 0.00000 0.01061 0.01048 2.10943 A24 2.01066 -0.00017 0.00000 -0.00124 -0.00132 2.00934 A25 1.76716 0.00202 0.00000 0.01780 0.01800 1.78516 A26 1.68763 0.00395 0.00000 0.05370 0.05385 1.74148 A27 1.64822 -0.00324 0.00000 -0.06882 -0.06879 1.57943 A28 1.80355 0.00038 0.00000 -0.03288 -0.03276 1.77080 A29 1.56742 0.00153 0.00000 0.03368 0.03354 1.60095 A30 1.73896 0.00061 0.00000 -0.00264 -0.00257 1.73639 D1 2.99228 0.00269 0.00000 0.05295 0.05277 3.04504 D2 0.16017 0.00485 0.00000 0.08413 0.08389 0.24405 D3 -0.61025 -0.00026 0.00000 0.04865 0.04860 -0.56165 D4 2.84083 0.00190 0.00000 0.07983 0.07972 2.92055 D5 -1.20722 0.00342 0.00000 0.00554 0.00532 -1.20190 D6 -3.07696 0.00042 0.00000 -0.01307 -0.01340 -3.09036 D7 0.53197 0.00188 0.00000 -0.03207 -0.03216 0.49982 D8 1.62455 0.00139 0.00000 -0.02565 -0.02577 1.59878 D9 -0.24519 -0.00161 0.00000 -0.04426 -0.04449 -0.28968 D10 -2.91944 -0.00015 0.00000 -0.06325 -0.06325 -2.98269 D11 0.02576 0.00073 0.00000 0.02570 0.02590 0.05166 D12 2.10711 -0.00001 0.00000 0.02290 0.02259 2.12970 D13 -2.17090 0.00056 0.00000 0.03922 0.03933 -2.13158 D14 2.15805 0.00123 0.00000 0.05257 0.05265 2.21070 D15 -2.04378 0.00049 0.00000 0.04977 0.04934 -1.99445 D16 -0.03861 0.00106 0.00000 0.06608 0.06607 0.02746 D17 -2.09342 0.00084 0.00000 0.04192 0.04235 -2.05107 D18 -0.01207 0.00009 0.00000 0.03913 0.03904 0.02697 D19 1.99310 0.00067 0.00000 0.05544 0.05577 2.04888 D20 1.13198 -0.00058 0.00000 0.03198 0.03220 1.16418 D21 -1.72454 0.00111 0.00000 0.04959 0.04974 -1.67481 D22 -0.50802 -0.00284 0.00000 -0.03112 -0.03099 -0.53900 D23 2.91865 -0.00115 0.00000 -0.01351 -0.01345 2.90519 D24 3.06375 0.00026 0.00000 0.00647 0.00661 3.07037 D25 0.20723 0.00196 0.00000 0.02408 0.02415 0.23138 D26 0.51870 0.00253 0.00000 -0.02070 -0.02064 0.49805 D27 -3.09579 -0.00033 0.00000 -0.01718 -0.01715 -3.11294 D28 -2.90552 0.00065 0.00000 -0.03866 -0.03856 -2.94408 D29 -0.23683 -0.00221 0.00000 -0.03514 -0.03507 -0.27190 D30 1.16422 -0.00229 0.00000 -0.01935 -0.01940 1.14482 D31 -1.66789 -0.00013 0.00000 0.01183 0.01172 -1.65617 D32 0.07645 -0.00238 0.00000 -0.00097 -0.00098 0.07548 D33 -2.01806 -0.00113 0.00000 0.00226 0.00268 -2.01538 D34 2.24836 -0.00129 0.00000 -0.00256 -0.00221 2.24614 D35 -2.06794 -0.00082 0.00000 -0.00903 -0.01007 -2.07801 D36 2.12073 0.00043 0.00000 -0.00580 -0.00641 2.11432 D37 0.10397 0.00028 0.00000 -0.01062 -0.01131 0.09266 D38 2.18999 -0.00094 0.00000 -0.00666 -0.00658 2.18341 D39 0.09547 0.00031 0.00000 -0.00343 -0.00292 0.09255 D40 -1.92129 0.00016 0.00000 -0.00825 -0.00782 -1.92911 D41 -1.18079 0.00100 0.00000 -0.03875 -0.03872 -1.21951 D42 1.67817 -0.00088 0.00000 -0.05671 -0.05664 1.62153 Item Value Threshold Converged? Maximum Force 0.006808 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 0.118239 0.001800 NO RMS Displacement 0.033998 0.001200 NO Predicted change in Energy=-1.637027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873951 1.054776 3.334746 2 6 0 0.447677 1.261254 2.984743 3 6 0 1.135587 0.377580 2.181555 4 6 0 1.309108 -1.347519 3.486182 5 6 0 0.608659 -0.946314 4.606813 6 6 0 -0.754241 -0.740992 4.554437 7 1 0 -1.347007 1.718265 4.033112 8 1 0 1.026375 1.939562 3.594797 9 1 0 1.152924 -0.526288 5.435423 10 1 0 -1.333830 -1.300878 3.844709 11 1 0 -1.293867 -0.404047 5.418842 12 1 0 -1.536657 0.557933 2.651758 13 1 0 2.174036 0.539735 1.965105 14 1 0 0.601784 -0.206952 1.457054 15 1 0 0.802519 -1.959679 2.764774 16 1 0 2.377322 -1.446340 3.503481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382692 0.000000 3 C 2.413853 1.378118 0.000000 4 C 3.249569 2.792705 2.169822 0.000000 5 C 2.796542 2.744155 2.812868 1.381090 0.000000 6 C 2.174111 2.813812 3.233144 2.401344 1.379274 7 H 1.073179 2.128104 3.374755 4.093056 3.354660 8 H 2.112277 1.080351 2.109258 3.301005 3.086575 9 H 3.319763 3.114244 3.377119 2.120933 1.076681 10 H 2.453702 3.236948 3.417795 2.667553 2.116550 11 H 2.578362 3.425062 4.122283 3.376506 2.138469 12 H 1.073548 2.131460 2.719284 3.524967 3.269156 13 H 3.381036 2.130860 1.073090 2.573616 3.411359 14 H 2.701015 2.124433 1.073092 2.432809 3.235381 15 H 3.496049 3.247878 2.431842 1.073221 2.111303 16 H 4.105464 3.365069 2.572175 1.072915 2.143721 6 7 8 9 10 6 C 0.000000 7 H 2.582847 0.000000 8 H 3.358105 2.423641 0.000000 9 H 2.111756 3.640625 3.079665 0.000000 10 H 1.073830 3.025044 4.016650 3.051935 0.000000 11 H 1.073278 2.535208 3.768709 2.449900 1.812125 12 H 2.433016 1.813966 3.060613 4.019723 2.217983 13 H 4.113357 4.250097 2.435680 3.771230 4.384734 14 H 3.423125 3.760362 3.059044 4.029039 3.262541 15 H 2.666757 4.444819 3.992885 3.051190 2.482794 16 H 3.377679 4.915879 3.646606 2.465370 3.729645 11 12 13 14 15 11 H 0.000000 12 H 2.939576 0.000000 13 H 4.984514 3.773733 0.000000 14 H 4.396375 2.566184 1.813183 0.000000 15 H 3.722755 3.438442 2.961013 2.196014 0.000000 16 H 4.269967 4.479038 2.520401 2.979343 1.813618 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 1.071531 -1.225632 0.152973 2 6 0 1.374596 -0.004866 -0.421239 3 6 0 1.100040 1.187300 0.213245 4 6 0 -1.068716 1.219577 0.153365 5 6 0 -1.369507 0.006278 -0.433867 6 6 0 -1.101224 -1.180749 0.215276 7 1 0 1.219162 -2.127257 -0.410048 8 1 0 1.530740 0.020009 -1.489957 9 1 0 -1.548581 -0.025715 -1.495069 10 1 0 -1.103104 -1.193914 1.289023 11 1 0 -1.311139 -2.123680 -0.252422 12 1 0 1.109062 -1.338786 1.219880 13 1 0 1.303559 2.119918 -0.276983 14 1 0 1.084598 1.226442 1.285511 15 1 0 -1.109680 1.288010 1.223617 16 1 0 -1.214937 2.143526 -0.372072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5303425 3.7386495 2.3832003 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 228.6841874819 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) = -231.601760731 A.U. after 14 cycles Convg = 0.3968D-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 0.003907944 -0.002617449 0.003796744 2 6 -0.004089641 0.004578477 -0.003974865 3 6 0.001572710 -0.002362459 0.004994508 4 6 -0.001396907 0.004888903 -0.000295953 5 6 -0.000378466 -0.009600872 0.002050856 6 6 0.001745416 0.004938650 -0.001011797 7 1 -0.000859131 0.001132146 -0.001343761 8 1 -0.001606501 -0.002104963 -0.001899810 9 1 0.000154061 0.001043051 -0.001774896 10 1 -0.000494993 -0.000326495 0.000394837 11 1 0.000845081 -0.000661244 0.000691198 12 1 0.000405760 0.000903098 -0.000865861 13 1 -0.000138695 0.000822385 -0.000754102 14 1 -0.000537253 0.001757328 -0.001533694 15 1 0.001079910 -0.000961849 -0.000730810 16 1 -0.000209296 -0.001428706 0.002257404 ------------------------------------------------------------------- Cartesian Forces: Max 0.009600872 RMS 0.002554925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003254940 RMS 0.001106437 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 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20951 0.00361 0.00915 0.01561 0.01867 Eigenvalues --- 0.02083 0.02394 0.02547 0.03113 0.03683 Eigenvalues --- 0.04236 0.04910 0.05360 0.05526 0.05986 Eigenvalues --- 0.06243 0.06380 0.06611 0.07477 0.07849 Eigenvalues --- 0.07911 0.09443 0.09960 0.11350 0.15138 Eigenvalues --- 0.17915 0.19253 0.26150 0.33094 0.35031 Eigenvalues --- 0.37103 0.37299 0.37547 0.37779 0.38113 Eigenvalues --- 0.38498 0.38612 0.39055 0.39083 0.42056 Eigenvalues --- 0.42382 0.529321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56339 -0.54861 -0.25434 -0.24915 0.23315 R4 D27 D29 D9 D25 1 0.23096 0.11209 0.10910 -0.10222 0.10149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06329 -0.24915 0.00000 -0.20951 2 R2 -0.00536 0.00261 0.00090 0.00361 3 R3 -0.00588 0.00334 0.00046 0.00915 4 R4 -0.04647 0.23096 -0.00088 0.01561 5 R5 -0.00683 -0.00371 -0.00033 0.01867 6 R6 0.58882 -0.54861 -0.00078 0.02083 7 R7 -0.00950 -0.00258 0.00070 0.02394 8 R8 -0.00894 -0.00389 -0.00040 0.02547 9 R9 -0.04662 0.23315 0.00089 0.03113 10 R10 -0.00894 -0.00329 0.00138 0.03683 11 R11 -0.00951 -0.00288 0.00031 0.04236 12 R12 0.06125 -0.25434 -0.00065 0.04910 13 R13 -0.00690 0.00081 -0.00107 0.05360 14 R14 -0.00588 0.00347 -0.00069 0.05526 15 R15 -0.00536 0.00207 0.00096 0.05986 16 R16 -0.57804 0.56339 -0.00099 0.06243 17 A1 -0.04269 0.02807 0.00014 0.06380 18 A2 -0.01566 0.02646 0.00050 0.06611 19 A3 -0.00913 -0.00887 -0.00100 0.07477 20 A4 -0.01707 0.00783 -0.00152 0.07849 21 A5 0.00597 -0.00484 -0.00050 0.07911 22 A6 0.01060 -0.00688 -0.00122 0.09443 23 A7 -0.10302 0.09058 -0.00032 0.09960 24 A8 0.03113 -0.03333 0.00064 0.11350 25 A9 0.00639 -0.03255 -0.00109 0.15138 26 A10 -0.03728 0.00226 -0.00056 0.17915 27 A11 -0.00786 0.03258 -0.00128 0.19253 28 A12 0.02807 0.01137 -0.00112 0.26150 29 A13 -0.10254 0.08807 0.00186 0.33094 30 A14 -0.01119 0.02465 -0.00128 0.35031 31 A15 -0.03439 -0.00125 0.00009 0.37103 32 A16 0.00971 -0.03190 -0.00040 0.37299 33 A17 0.03027 -0.02489 -0.00047 0.37547 34 A18 0.02873 0.00594 0.00050 0.37779 35 A19 -0.01010 0.00669 0.00078 0.38113 36 A20 0.00790 -0.00325 0.00079 0.38498 37 A21 0.00190 -0.00408 -0.00011 0.38612 38 A22 -0.01488 0.03519 0.00029 0.39055 39 A23 -0.04316 0.03200 -0.00018 0.39083 40 A24 -0.00977 -0.01179 0.00052 0.42056 41 A25 0.11793 -0.08288 0.00055 0.42382 42 A26 0.03995 -0.00182 -0.00894 0.52932 43 A27 -0.01049 -0.01590 0.000001000.00000 44 A28 0.11594 -0.09542 0.000001000.00000 45 A29 -0.00843 -0.01571 0.000001000.00000 46 A30 0.03902 -0.00981 0.000001000.00000 47 D1 0.15973 -0.10024 0.000001000.00000 48 D2 0.15913 -0.08585 0.000001000.00000 49 D3 -0.00538 0.00755 0.000001000.00000 50 D4 -0.00598 0.02195 0.000001000.00000 51 D5 0.06378 -0.03729 0.000001000.00000 52 D6 0.16700 -0.08820 0.000001000.00000 53 D7 -0.00561 0.04656 0.000001000.00000 54 D8 0.06351 -0.05132 0.000001000.00000 55 D9 0.16674 -0.10222 0.000001000.00000 56 D10 -0.00587 0.03254 0.000001000.00000 57 D11 -0.00229 0.00620 0.000001000.00000 58 D12 -0.00915 -0.00834 0.000001000.00000 59 D13 0.01479 0.00224 0.000001000.00000 60 D14 -0.01666 0.00159 0.000001000.00000 61 D15 -0.02352 -0.01295 0.000001000.00000 62 D16 0.00041 -0.00237 0.000001000.00000 63 D17 0.00689 0.01960 0.000001000.00000 64 D18 0.00003 0.00506 0.000001000.00000 65 D19 0.02396 0.01564 0.000001000.00000 66 D20 -0.06567 0.04766 0.000001000.00000 67 D21 -0.06493 0.05078 0.000001000.00000 68 D22 0.00294 -0.02195 0.000001000.00000 69 D23 0.00369 -0.01882 0.000001000.00000 70 D24 -0.16902 0.09836 0.000001000.00000 71 D25 -0.16827 0.10149 0.000001000.00000 72 D26 0.00432 -0.01756 0.000001000.00000 73 D27 -0.16057 0.11209 0.000001000.00000 74 D28 0.00460 -0.02054 0.000001000.00000 75 D29 -0.16028 0.10910 0.000001000.00000 76 D30 0.04934 -0.05402 0.000001000.00000 77 D31 0.04874 -0.03962 0.000001000.00000 78 D32 0.00325 0.00109 0.000001000.00000 79 D33 0.00322 -0.01687 0.000001000.00000 80 D34 0.01041 -0.00057 0.000001000.00000 81 D35 -0.00679 0.00041 0.000001000.00000 82 D36 -0.00682 -0.01755 0.000001000.00000 83 D37 0.00037 -0.00125 0.000001000.00000 84 D38 0.00084 0.01273 0.000001000.00000 85 D39 0.00081 -0.00523 0.000001000.00000 86 D40 0.00800 0.01107 0.000001000.00000 87 D41 -0.04927 0.04660 0.000001000.00000 88 D42 -0.04898 0.04362 0.000001000.00000 RFO step: Lambda0=3.823620587D-11 Lambda=-7.28619138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02589369 RMS(Int)= 0.00043025 Iteration 2 RMS(Cart)= 0.00047744 RMS(Int)= 0.00015492 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 -0.00314 0.00000 -0.00626 -0.00619 2.60672 R2 2.02802 0.00020 0.00000 0.00096 0.00096 2.02897 R3 2.02871 -0.00012 0.00000 0.00051 0.00051 2.02923 R4 2.60427 -0.00058 0.00000 0.00154 0.00150 2.60577 R5 2.04157 -0.00325 0.00000 -0.00759 -0.00759 2.03398 R6 4.10037 0.00186 0.00000 -0.02438 -0.02449 4.07588 R7 2.02785 0.00014 0.00000 0.00040 0.00040 2.02824 R8 2.02785 0.00035 0.00000 0.00231 0.00231 2.03016 R9 2.60988 -0.00193 0.00000 0.00488 0.00487 2.61475 R10 2.02809 0.00053 0.00000 0.00116 0.00116 2.02925 R11 2.02752 -0.00004 0.00000 0.00204 0.00204 2.02956 R12 2.60645 -0.00080 0.00000 -0.00022 -0.00024 2.60621 R13 2.03463 -0.00088 0.00000 0.00384 0.00384 2.03847 R14 2.02924 0.00018 0.00000 0.00015 0.00015 2.02940 R15 2.02820 -0.00008 0.00000 0.00026 0.00026 2.02846 R16 4.10847 0.00086 0.00000 -0.03754 -0.03743 4.07104 A1 2.08717 -0.00051 0.00000 0.00291 0.00272 2.08989 A2 2.09222 -0.00011 0.00000 -0.00640 -0.00643 2.08579 A3 2.01310 -0.00012 0.00000 -0.00751 -0.00760 2.00550 A4 2.12810 0.00147 0.00000 -0.00589 -0.00612 2.12197 A5 2.05197 -0.00083 0.00000 0.00350 0.00338 2.05535 A6 2.05366 -0.00095 0.00000 -0.00612 -0.00616 2.04750 A7 1.77143 0.00111 0.00000 0.00428 0.00408 1.77551 A8 2.09869 -0.00037 0.00000 0.00634 0.00632 2.10501 A9 2.08802 -0.00069 0.00000 -0.01740 -0.01769 2.07032 A10 1.73557 0.00090 0.00000 -0.00459 -0.00444 1.73113 A11 1.58345 0.00028 0.00000 0.03093 0.03111 1.61456 A12 2.01254 0.00006 0.00000 -0.00224 -0.00241 2.01013 A13 1.78887 0.00005 0.00000 0.00975 0.00964 1.79851 A14 1.58238 -0.00080 0.00000 -0.01239 -0.01239 1.56998 A15 1.73406 0.00247 0.00000 0.04679 0.04742 1.78148 A16 2.06204 0.00121 0.00000 0.02015 0.02004 2.08208 A17 2.11604 -0.00182 0.00000 -0.03534 -0.03590 2.08014 A18 2.01336 -0.00013 0.00000 -0.00410 -0.00427 2.00909 A19 2.11015 0.00096 0.00000 -0.00887 -0.00914 2.10101 A20 2.07306 -0.00136 0.00000 -0.00578 -0.00589 2.06716 A21 2.06083 -0.00007 0.00000 0.00508 0.00483 2.06566 A22 2.07238 -0.00032 0.00000 0.00430 0.00436 2.07674 A23 2.10943 -0.00051 0.00000 -0.00330 -0.00333 2.10610 A24 2.00934 0.00021 0.00000 -0.00355 -0.00358 2.00576 A25 1.78516 -0.00002 0.00000 0.00229 0.00223 1.78739 A26 1.74148 0.00168 0.00000 0.02190 0.02185 1.76333 A27 1.57943 0.00003 0.00000 -0.00054 -0.00051 1.57893 A28 1.77080 0.00169 0.00000 0.01775 0.01757 1.78837 A29 1.60095 -0.00097 0.00000 -0.01464 -0.01455 1.58641 A30 1.73639 0.00058 0.00000 0.00129 0.00130 1.73769 D1 3.04504 0.00014 0.00000 0.00863 0.00858 3.05362 D2 0.24405 0.00138 0.00000 0.03807 0.03811 0.28216 D3 -0.56165 -0.00168 0.00000 -0.01984 -0.01985 -0.58150 D4 2.92055 -0.00045 0.00000 0.00961 0.00968 2.93023 D5 -1.20190 0.00175 0.00000 -0.01203 -0.01189 -1.21379 D6 -3.09036 0.00004 0.00000 -0.01188 -0.01182 -3.10218 D7 0.49982 0.00256 0.00000 0.02229 0.02214 0.52196 D8 1.59878 0.00053 0.00000 -0.03972 -0.03952 1.55925 D9 -0.28968 -0.00118 0.00000 -0.03957 -0.03946 -0.32914 D10 -2.98269 0.00134 0.00000 -0.00539 -0.00550 -2.98819 D11 0.05166 -0.00091 0.00000 0.03544 0.03564 0.08731 D12 2.12970 0.00014 0.00000 0.05437 0.05440 2.18409 D13 -2.13158 0.00008 0.00000 0.05221 0.05201 -2.07957 D14 2.21070 -0.00062 0.00000 0.04206 0.04222 2.25292 D15 -1.99445 0.00043 0.00000 0.06099 0.06098 -1.93347 D16 0.02746 0.00038 0.00000 0.05882 0.05859 0.08605 D17 -2.05107 -0.00042 0.00000 0.04525 0.04538 -2.00569 D18 0.02697 0.00063 0.00000 0.06418 0.06413 0.09110 D19 2.04888 0.00057 0.00000 0.06201 0.06175 2.11062 D20 1.16418 -0.00232 0.00000 -0.04440 -0.04429 1.11989 D21 -1.67481 -0.00052 0.00000 -0.00927 -0.00922 -1.68402 D22 -0.53900 -0.00177 0.00000 -0.04138 -0.04131 -0.58032 D23 2.90519 0.00003 0.00000 -0.00624 -0.00624 2.89895 D24 3.07037 0.00000 0.00000 0.00542 0.00505 3.07542 D25 0.23138 0.00180 0.00000 0.04056 0.04012 0.27150 D26 0.49805 0.00185 0.00000 0.00218 0.00222 0.50027 D27 -3.11294 0.00040 0.00000 -0.00483 -0.00475 -3.11769 D28 -2.94408 -0.00016 0.00000 -0.03452 -0.03463 -2.97871 D29 -0.27190 -0.00160 0.00000 -0.04153 -0.04159 -0.31349 D30 1.14482 -0.00170 0.00000 -0.02099 -0.02102 1.12379 D31 -1.65617 -0.00046 0.00000 0.00845 0.00851 -1.64766 D32 0.07548 -0.00063 0.00000 0.02947 0.02945 0.10493 D33 -2.01538 -0.00030 0.00000 0.02604 0.02609 -1.98929 D34 2.24614 -0.00039 0.00000 0.03244 0.03247 2.27861 D35 -2.07801 -0.00070 0.00000 0.01733 0.01725 -2.06076 D36 2.11432 -0.00038 0.00000 0.01389 0.01389 2.12821 D37 0.09266 -0.00046 0.00000 0.02029 0.02027 0.11292 D38 2.18341 -0.00074 0.00000 0.02304 0.02299 2.20640 D39 0.09255 -0.00041 0.00000 0.01961 0.01963 0.11218 D40 -1.92911 -0.00050 0.00000 0.02601 0.02600 -1.90310 D41 -1.21951 0.00209 0.00000 0.00779 0.00776 -1.21176 D42 1.62153 0.00009 0.00000 -0.02891 -0.02909 1.59245 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.105146 0.001800 NO RMS Displacement 0.025813 0.001200 NO Predicted change in Energy=-3.861501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869855 1.057951 3.350754 2 6 0 0.444754 1.259402 2.984686 3 6 0 1.115538 0.363342 2.179375 4 6 0 1.322547 -1.335812 3.491658 5 6 0 0.609444 -0.952571 4.613772 6 6 0 -0.750539 -0.737081 4.535932 7 1 0 -1.338933 1.730795 4.043611 8 1 0 1.039968 1.916758 3.594689 9 1 0 1.149140 -0.525174 5.444239 10 1 0 -1.322168 -1.277764 3.805051 11 1 0 -1.304691 -0.418539 5.398291 12 1 0 -1.540772 0.572491 2.667170 13 1 0 2.148962 0.516906 1.933554 14 1 0 0.553584 -0.201822 1.458997 15 1 0 0.849998 -1.959951 2.756628 16 1 0 2.389461 -1.438835 3.559122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379415 0.000000 3 C 2.407571 1.378913 0.000000 4 C 3.249090 2.786158 2.156864 0.000000 5 C 2.797453 2.752066 2.813191 1.383665 0.000000 6 C 2.154304 2.796611 3.201021 2.397222 1.379147 7 H 1.073687 2.127223 3.371904 4.097830 3.364775 8 H 2.108193 1.076336 2.102838 3.266448 3.075213 9 H 3.311391 3.119339 3.383774 2.121268 1.078711 10 H 2.422094 3.198785 3.358342 2.663851 2.119175 11 H 2.561544 3.420750 4.102470 3.373280 2.136486 12 H 1.073820 2.124848 2.708813 3.538361 3.276966 13 H 3.378527 2.135534 1.073301 2.557971 3.422433 14 H 2.681782 2.115360 1.074312 2.451316 3.243355 15 H 3.524005 3.252763 2.408614 1.073835 2.126420 16 H 4.111022 3.375255 2.602772 1.073997 2.125370 6 7 8 9 10 6 C 0.000000 7 H 2.584376 0.000000 8 H 3.336872 2.428021 0.000000 9 H 2.116295 3.638910 3.065255 0.000000 10 H 1.073911 3.018049 3.978557 3.059525 0.000000 11 H 1.073413 2.540859 3.768822 2.456577 1.810245 12 H 2.414896 1.810248 3.054106 4.019031 2.183119 13 H 4.092916 4.253385 2.439021 3.796115 4.332676 14 H 3.384490 3.741238 3.047315 4.042450 3.190622 15 H 2.687573 4.479883 3.970807 3.061262 2.506566 16 H 3.362471 4.917541 3.616960 2.434510 3.723253 11 12 13 14 15 11 H 0.000000 12 H 2.914944 0.000000 13 H 4.980680 3.762369 0.000000 14 H 4.360985 2.538813 1.813010 0.000000 15 H 3.741258 3.483826 2.915403 2.205159 0.000000 16 H 4.250918 4.504192 2.554453 3.051421 1.812597 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 1.143460 -1.158260 0.133012 2 6 0 1.368747 0.081677 -0.427870 3 6 0 1.014965 1.244159 0.223955 4 6 0 -1.138498 1.154566 0.142491 5 6 0 -1.378327 -0.083997 -0.425815 6 6 0 -1.007069 -1.237339 0.232985 7 1 0 1.355565 -2.045498 -0.433224 8 1 0 1.496712 0.133334 -1.495323 9 1 0 -1.556698 -0.135795 -1.488414 10 1 0 -0.974015 -1.235914 1.306387 11 1 0 -1.171046 -2.199749 -0.213214 12 1 0 1.206068 -1.276036 1.198516 13 1 0 1.164487 2.199298 -0.242229 14 1 0 1.020988 1.254059 1.298205 15 1 0 -1.182406 1.260123 1.210223 16 1 0 -1.379319 2.041337 -0.413487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5475047 3.7563507 2.3959288 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 229.0448941455 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) = -231.601960534 A.U. after 13 cycles Convg = 0.2953D-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 0.000100250 -0.001004779 0.002104309 2 6 -0.000562574 0.002142821 -0.003451012 3 6 0.001766253 -0.002043940 0.002809788 4 6 0.001309782 0.003321176 0.001857454 5 6 -0.002375984 -0.006611559 -0.002247060 6 6 0.000061643 0.004405319 0.002275663 7 1 -0.000142789 0.000345257 -0.000416199 8 1 -0.000656224 0.000864445 -0.000563653 9 1 -0.001237636 -0.001002867 -0.002016769 10 1 0.000330416 -0.001662579 0.001171431 11 1 0.000498003 -0.000265405 0.000599104 12 1 0.000296698 0.000980775 -0.000873355 13 1 -0.000232523 0.001098397 -0.000239300 14 1 0.000659464 0.000278293 -0.000759467 15 1 0.000067067 -0.000793315 0.001107698 16 1 0.000118154 -0.000052039 -0.001358631 ------------------------------------------------------------------- Cartesian Forces: Max 0.006611559 RMS 0.001790771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003449271 RMS 0.000936632 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 19 20 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 --- -0.20951 0.00085 0.01052 0.01733 0.01865 Eigenvalues --- 0.02154 0.02420 0.02816 0.03080 0.03880 Eigenvalues --- 0.04284 0.04903 0.05346 0.05555 0.06007 Eigenvalues --- 0.06267 0.06456 0.06602 0.07465 0.07844 Eigenvalues --- 0.07909 0.09542 0.09963 0.11256 0.15325 Eigenvalues --- 0.17878 0.19181 0.26139 0.33032 0.35077 Eigenvalues --- 0.37102 0.37300 0.37552 0.37781 0.38137 Eigenvalues --- 0.38521 0.38611 0.39058 0.39082 0.42016 Eigenvalues --- 0.42384 0.527941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56491 -0.54769 -0.25538 -0.24838 0.23297 R4 D27 D29 D9 D25 1 0.23088 0.11073 0.10588 -0.10572 0.10166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06249 -0.24838 0.00075 -0.20951 2 R2 -0.00534 0.00261 0.00049 0.00085 3 R3 -0.00587 0.00334 0.00009 0.01052 4 R4 -0.04585 0.23088 0.00017 0.01733 5 R5 -0.00690 -0.00411 0.00018 0.01865 6 R6 0.58906 -0.54769 -0.00040 0.02154 7 R7 -0.00948 -0.00260 0.00009 0.02420 8 R8 -0.00890 -0.00374 -0.00134 0.02816 9 R9 -0.04691 0.23297 0.00008 0.03080 10 R10 -0.00891 -0.00329 -0.00128 0.03880 11 R11 -0.00947 -0.00279 -0.00101 0.04284 12 R12 0.06215 -0.25538 0.00096 0.04903 13 R13 -0.00686 0.00067 -0.00024 0.05346 14 R14 -0.00587 0.00342 0.00047 0.05555 15 R15 -0.00535 0.00208 -0.00041 0.06007 16 R16 -0.57814 0.56491 0.00022 0.06267 17 A1 -0.04425 0.02937 -0.00136 0.06456 18 A2 -0.01726 0.02669 0.00010 0.06602 19 A3 -0.01009 -0.00815 0.00012 0.07465 20 A4 -0.01870 0.00904 0.00013 0.07844 21 A5 0.00674 -0.00578 0.00024 0.07909 22 A6 0.01131 -0.00783 -0.00086 0.09542 23 A7 -0.10334 0.09041 0.00034 0.09963 24 A8 0.03195 -0.03275 -0.00076 0.11256 25 A9 0.00919 -0.03680 0.00266 0.15325 26 A10 -0.03670 0.00240 -0.00076 0.17878 27 A11 -0.00860 0.03466 0.00049 0.19181 28 A12 0.02968 0.01006 0.00038 0.26139 29 A13 -0.10233 0.08645 0.00297 0.33032 30 A14 -0.00999 0.02258 0.00138 0.35077 31 A15 -0.03645 0.00399 -0.00010 0.37102 32 A16 0.01090 -0.03102 0.00010 0.37300 33 A17 0.03434 -0.02993 0.00055 0.37552 34 A18 0.03031 0.00416 -0.00012 0.37781 35 A19 -0.00822 0.00577 -0.00135 0.38137 36 A20 0.00627 -0.00296 -0.00113 0.38521 37 A21 0.00163 -0.00409 0.00023 0.38611 38 A22 -0.01387 0.03487 -0.00054 0.39058 39 A23 -0.04555 0.03339 0.00007 0.39082 40 A24 -0.00950 -0.01170 0.00148 0.42016 41 A25 0.11631 -0.08063 0.00317 0.42384 42 A26 0.03967 -0.00029 -0.00567 0.52794 43 A27 -0.00847 -0.01884 0.000001000.00000 44 A28 0.11751 -0.09656 0.000001000.00000 45 A29 -0.00965 -0.01621 0.000001000.00000 46 A30 0.03909 -0.00920 0.000001000.00000 47 D1 0.16019 -0.09777 0.000001000.00000 48 D2 0.15958 -0.08208 0.000001000.00000 49 D3 -0.00422 0.00811 0.000001000.00000 50 D4 -0.00483 0.02379 0.000001000.00000 51 D5 0.06320 -0.03860 0.000001000.00000 52 D6 0.16666 -0.09050 0.000001000.00000 53 D7 -0.00491 0.04429 0.000001000.00000 54 D8 0.06292 -0.05383 0.000001000.00000 55 D9 0.16639 -0.10572 0.000001000.00000 56 D10 -0.00518 0.02907 0.000001000.00000 57 D11 -0.00387 0.01029 0.000001000.00000 58 D12 -0.00894 -0.00423 0.000001000.00000 59 D13 0.01613 0.00580 0.000001000.00000 60 D14 -0.01743 0.00629 0.000001000.00000 61 D15 -0.02250 -0.00823 0.000001000.00000 62 D16 0.00257 0.00181 0.000001000.00000 63 D17 0.00645 0.02384 0.000001000.00000 64 D18 0.00139 0.00932 0.000001000.00000 65 D19 0.02646 0.01936 0.000001000.00000 66 D20 -0.06610 0.04570 0.000001000.00000 67 D21 -0.06540 0.05076 0.000001000.00000 68 D22 0.00340 -0.02311 0.000001000.00000 69 D23 0.00410 -0.01804 0.000001000.00000 70 D24 -0.16622 0.09660 0.000001000.00000 71 D25 -0.16553 0.10166 0.000001000.00000 72 D26 0.00474 -0.01978 0.000001000.00000 73 D27 -0.16048 0.11073 0.000001000.00000 74 D28 0.00493 -0.02463 0.000001000.00000 75 D29 -0.16029 0.10588 0.000001000.00000 76 D30 0.05045 -0.05474 0.000001000.00000 77 D31 0.04984 -0.03905 0.000001000.00000 78 D32 0.00518 0.00092 0.000001000.00000 79 D33 0.00497 -0.01680 0.000001000.00000 80 D34 0.01271 -0.00084 0.000001000.00000 81 D35 -0.00690 -0.00009 0.000001000.00000 82 D36 -0.00711 -0.01782 0.000001000.00000 83 D37 0.00064 -0.00186 0.000001000.00000 84 D38 0.00125 0.01243 0.000001000.00000 85 D39 0.00105 -0.00530 0.000001000.00000 86 D40 0.00879 0.01066 0.000001000.00000 87 D41 -0.04911 0.04593 0.000001000.00000 88 D42 -0.04892 0.04108 0.000001000.00000 RFO step: Lambda0=2.706026941D-06 Lambda=-5.63893709D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04184167 RMS(Int)= 0.00096463 Iteration 2 RMS(Cart)= 0.00107248 RMS(Int)= 0.00023282 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00023282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60672 0.00088 0.00000 0.01403 0.01407 2.62079 R2 2.02897 0.00001 0.00000 0.00058 0.00058 2.02955 R3 2.02923 -0.00007 0.00000 -0.00017 -0.00017 2.02906 R4 2.60577 0.00053 0.00000 0.00398 0.00400 2.60977 R5 2.03398 -0.00015 0.00000 0.00282 0.00282 2.03680 R6 4.07588 0.00070 0.00000 -0.03367 -0.03361 4.04227 R7 2.02824 -0.00001 0.00000 0.00047 0.00047 2.02872 R8 2.03016 0.00002 0.00000 0.00139 0.00139 2.03154 R9 2.61475 -0.00092 0.00000 -0.00674 -0.00675 2.60800 R10 2.02925 -0.00033 0.00000 -0.00047 -0.00047 2.02879 R11 2.02956 0.00004 0.00000 0.00010 0.00010 2.02966 R12 2.60621 -0.00074 0.00000 -0.00294 -0.00301 2.60320 R13 2.03847 -0.00257 0.00000 -0.00946 -0.00946 2.02901 R14 2.02940 -0.00014 0.00000 0.00159 0.00159 2.03098 R15 2.02846 0.00015 0.00000 0.00032 0.00032 2.02878 R16 4.07104 0.00215 0.00000 -0.02555 -0.02560 4.04544 A1 2.08989 -0.00077 0.00000 -0.00762 -0.00814 2.08175 A2 2.08579 0.00014 0.00000 -0.00847 -0.00866 2.07712 A3 2.00550 0.00008 0.00000 -0.00349 -0.00370 2.00180 A4 2.12197 0.00147 0.00000 -0.00820 -0.00865 2.11332 A5 2.05535 -0.00129 0.00000 -0.00588 -0.00564 2.04970 A6 2.04750 -0.00035 0.00000 0.01055 0.01066 2.05816 A7 1.77551 0.00046 0.00000 0.01864 0.01799 1.79351 A8 2.10501 -0.00074 0.00000 0.00271 0.00220 2.10721 A9 2.07032 0.00034 0.00000 -0.00797 -0.00795 2.06237 A10 1.73113 0.00131 0.00000 0.02974 0.02966 1.76080 A11 1.61456 -0.00070 0.00000 -0.02349 -0.02317 1.59139 A12 2.01013 -0.00010 0.00000 -0.00749 -0.00737 2.00276 A13 1.79851 0.00004 0.00000 -0.00369 -0.00427 1.79424 A14 1.56998 0.00055 0.00000 0.01928 0.01940 1.58939 A15 1.78148 -0.00041 0.00000 -0.02807 -0.02785 1.75363 A16 2.08208 -0.00064 0.00000 0.01461 0.01467 2.09674 A17 2.08014 0.00084 0.00000 0.00475 0.00453 2.08466 A18 2.00909 -0.00035 0.00000 -0.01292 -0.01285 1.99625 A19 2.10101 0.00345 0.00000 0.02909 0.02903 2.13004 A20 2.06716 -0.00196 0.00000 -0.02292 -0.02293 2.04423 A21 2.06566 -0.00173 0.00000 -0.01004 -0.01002 2.05564 A22 2.07674 -0.00116 0.00000 -0.02517 -0.02515 2.05159 A23 2.10610 0.00035 0.00000 0.00375 0.00365 2.10975 A24 2.00576 0.00016 0.00000 0.00219 0.00136 2.00712 A25 1.78739 0.00040 0.00000 0.02671 0.02628 1.81367 A26 1.76333 0.00090 0.00000 0.01810 0.01837 1.78170 A27 1.57893 -0.00011 0.00000 -0.00488 -0.00472 1.57421 A28 1.78837 -0.00043 0.00000 -0.01568 -0.01606 1.77231 A29 1.58641 0.00081 0.00000 0.05099 0.05105 1.63746 A30 1.73769 0.00105 0.00000 0.00880 0.00912 1.74680 D1 3.05362 -0.00035 0.00000 -0.02709 -0.02734 3.02628 D2 0.28216 0.00027 0.00000 -0.01859 -0.01881 0.26336 D3 -0.58150 -0.00155 0.00000 -0.07227 -0.07217 -0.65367 D4 2.93023 -0.00093 0.00000 -0.06377 -0.06363 2.86660 D5 -1.21379 0.00177 0.00000 0.01539 0.01543 -1.19835 D6 -3.10218 0.00015 0.00000 -0.03528 -0.03517 -3.13735 D7 0.52196 0.00132 0.00000 -0.00373 -0.00380 0.51816 D8 1.55925 0.00097 0.00000 0.00364 0.00354 1.56280 D9 -0.32914 -0.00066 0.00000 -0.04704 -0.04706 -0.37620 D10 -2.98819 0.00052 0.00000 -0.01549 -0.01569 -3.00388 D11 0.08731 0.00042 0.00000 0.06181 0.06148 0.14879 D12 2.18409 -0.00009 0.00000 0.08160 0.08134 2.26543 D13 -2.07957 -0.00035 0.00000 0.07002 0.06962 -2.00994 D14 2.25292 0.00025 0.00000 0.08170 0.08190 2.33483 D15 -1.93347 -0.00026 0.00000 0.10148 0.10176 -1.83171 D16 0.08605 -0.00052 0.00000 0.08990 0.09004 0.17610 D17 -2.00569 0.00018 0.00000 0.07311 0.07304 -1.93265 D18 0.09110 -0.00033 0.00000 0.09289 0.09290 0.18400 D19 2.11062 -0.00060 0.00000 0.08132 0.08119 2.19181 D20 1.11989 -0.00093 0.00000 -0.02921 -0.02924 1.09065 D21 -1.68402 0.00021 0.00000 -0.01427 -0.01418 -1.69820 D22 -0.58032 -0.00141 0.00000 -0.05437 -0.05440 -0.63471 D23 2.89895 -0.00027 0.00000 -0.03943 -0.03933 2.85962 D24 3.07542 -0.00101 0.00000 -0.06434 -0.06454 3.01088 D25 0.27150 0.00013 0.00000 -0.04940 -0.04947 0.22203 D26 0.50027 0.00199 0.00000 0.02656 0.02653 0.52680 D27 -3.11769 0.00048 0.00000 -0.01840 -0.01810 -3.13580 D28 -2.97871 0.00080 0.00000 0.00919 0.00899 -2.96972 D29 -0.31349 -0.00070 0.00000 -0.03578 -0.03565 -0.34914 D30 1.12379 -0.00139 0.00000 -0.06455 -0.06477 1.05902 D31 -1.64766 -0.00078 0.00000 -0.05605 -0.05623 -1.70390 D32 0.10493 -0.00127 0.00000 0.04259 0.04279 0.14772 D33 -1.98929 -0.00022 0.00000 0.05743 0.05788 -1.93141 D34 2.27861 -0.00064 0.00000 0.04445 0.04445 2.32307 D35 -2.06076 -0.00094 0.00000 0.03347 0.03330 -2.02746 D36 2.12821 0.00011 0.00000 0.04831 0.04838 2.17659 D37 0.11292 -0.00031 0.00000 0.03532 0.03496 0.14788 D38 2.20640 -0.00109 0.00000 0.03627 0.03627 2.24267 D39 0.11218 -0.00004 0.00000 0.05111 0.05136 0.16354 D40 -1.90310 -0.00046 0.00000 0.03813 0.03794 -1.86517 D41 -1.21176 0.00164 0.00000 -0.01686 -0.01652 -1.22828 D42 1.59245 0.00045 0.00000 -0.03424 -0.03406 1.55838 Item Value Threshold Converged? Maximum Force 0.003449 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.137731 0.001800 NO RMS Displacement 0.041706 0.001200 NO Predicted change in Energy=-3.226572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851801 1.071764 3.382905 2 6 0 0.460200 1.268420 2.978723 3 6 0 1.108436 0.342105 2.185642 4 6 0 1.334738 -1.329783 3.500643 5 6 0 0.582293 -0.960525 4.597061 6 6 0 -0.775687 -0.745107 4.512515 7 1 0 -1.293096 1.754533 4.084721 8 1 0 1.064174 1.943101 3.563303 9 1 0 1.107048 -0.526751 5.427312 10 1 0 -1.323599 -1.308312 3.779249 11 1 0 -1.342114 -0.453149 5.376519 12 1 0 -1.545628 0.621386 2.698319 13 1 0 2.125427 0.498166 1.879229 14 1 0 0.518335 -0.244722 1.505099 15 1 0 0.922882 -1.991659 2.762480 16 1 0 2.404831 -1.369371 3.583811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386861 0.000000 3 C 2.410056 1.381031 0.000000 4 C 3.249960 2.790677 2.139077 0.000000 5 C 2.767851 2.757195 2.790809 1.380093 0.000000 6 C 2.140755 2.816776 3.185324 2.412390 1.377557 7 H 1.073993 2.129222 3.371767 4.093857 3.339330 8 H 2.112517 1.077827 2.112604 3.284646 3.119601 9 H 3.251452 3.104294 3.356089 2.099703 1.073705 10 H 2.458546 3.234553 3.343389 2.672983 2.102902 11 H 2.557394 3.458549 4.101137 3.384219 2.137365 12 H 1.073730 2.126177 2.717516 3.570336 3.261245 13 H 3.384367 2.138962 1.073552 2.568184 3.449007 14 H 2.671434 2.112947 1.075046 2.413725 3.174381 15 H 3.594299 3.299841 2.411146 1.073588 2.131883 16 H 4.074942 3.332516 2.562160 1.074049 2.124964 6 7 8 9 10 6 C 0.000000 7 H 2.588227 0.000000 8 H 3.393015 2.421602 0.000000 9 H 2.104571 3.573164 3.094598 0.000000 10 H 1.074750 3.078192 4.039774 3.038913 0.000000 11 H 1.073584 2.558321 3.849673 2.450794 1.811884 12 H 2.398212 1.808288 3.050605 3.975212 2.222936 13 H 4.110521 4.257811 2.459715 3.830984 4.332345 14 H 3.312013 3.732660 3.052984 3.976163 3.113792 15 H 2.738914 4.548938 4.017912 3.046506 2.558800 16 H 3.371630 4.866657 3.573548 2.406812 3.734047 11 12 13 14 15 11 H 0.000000 12 H 2.892888 0.000000 13 H 5.015962 3.763341 0.000000 14 H 4.300303 2.536506 1.809586 0.000000 15 H 3.785554 3.595228 2.902667 2.190081 0.000000 16 H 4.253570 4.511467 2.543887 3.024028 1.804993 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 -1.128318 1.165905 0.113794 2 6 0 -1.386730 -0.090998 -0.412325 3 6 0 -0.996358 -1.236505 0.253010 4 6 0 1.136425 -1.164998 0.105451 5 6 0 1.364535 0.089437 -0.422768 6 6 0 1.007108 1.239854 0.245400 7 1 0 -1.347589 2.036941 -0.474999 8 1 0 -1.562250 -0.158704 -1.473607 9 1 0 1.516528 0.153642 -1.483720 10 1 0 1.013592 1.213050 1.319796 11 1 0 1.188645 2.206290 -0.185445 12 1 0 -1.202438 1.311498 1.175021 13 1 0 -1.195850 -2.206586 -0.161307 14 1 0 -0.945267 -1.207389 1.326447 15 1 0 1.235080 -1.331226 1.161494 16 1 0 1.319581 -2.033682 -0.499053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348311 3.7818027 2.3984720 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 229.1630886085 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) = -231.601607854 A.U. after 14 cycles Convg = 0.8788D-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 0.002237630 -0.001142832 -0.001027447 2 6 -0.002828750 -0.000183250 -0.000256769 3 6 -0.002058188 0.001671912 0.000149612 4 6 0.002046948 0.002044805 -0.001930396 5 6 0.002332377 -0.005781897 0.002673583 6 6 0.000071933 0.000512175 -0.001301028 7 1 -0.000326742 0.000089822 -0.000224814 8 1 -0.000177443 -0.000394286 -0.001703335 9 1 0.000260044 0.001592637 0.001590450 10 1 -0.001954390 0.001241627 0.000004064 11 1 0.001065632 0.000454835 0.000292445 12 1 -0.000063464 -0.000066567 -0.000292691 13 1 0.000516538 -0.000073977 0.001620125 14 1 0.000624531 0.001413117 -0.001182401 15 1 -0.001589859 0.000330445 0.000287296 16 1 -0.000156797 -0.001708565 0.001301305 ------------------------------------------------------------------- Cartesian Forces: Max 0.005781897 RMS 0.001526907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002474799 RMS 0.000919472 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 17 20 22 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 --- -0.20926 0.00236 0.00947 0.01732 0.01820 Eigenvalues --- 0.02192 0.02530 0.02770 0.03138 0.04127 Eigenvalues --- 0.04243 0.05108 0.05270 0.05549 0.06022 Eigenvalues --- 0.06264 0.06569 0.06755 0.07429 0.07843 Eigenvalues --- 0.07903 0.09510 0.09936 0.11228 0.15255 Eigenvalues --- 0.17860 0.19172 0.26118 0.32274 0.35079 Eigenvalues --- 0.37101 0.37300 0.37560 0.37781 0.38193 Eigenvalues --- 0.38561 0.38613 0.39068 0.39081 0.41811 Eigenvalues --- 0.42142 0.502851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56446 -0.54897 -0.25458 -0.24913 0.23353 R4 D27 D29 D25 D9 1 0.23049 0.11107 0.10766 0.10314 -0.10141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06377 -0.24913 -0.00106 -0.20926 2 R2 -0.00533 0.00262 -0.00109 0.00236 3 R3 -0.00587 0.00334 -0.00033 0.00947 4 R4 -0.04550 0.23049 0.00057 0.01732 5 R5 -0.00687 -0.00393 0.00002 0.01820 6 R6 0.58971 -0.54897 0.00070 0.02192 7 R7 -0.00947 -0.00260 -0.00055 0.02530 8 R8 -0.00888 -0.00383 0.00067 0.02770 9 R9 -0.04712 0.23353 0.00008 0.03138 10 R10 -0.00891 -0.00322 0.00194 0.04127 11 R11 -0.00946 -0.00280 0.00075 0.04243 12 R12 0.06077 -0.25458 0.00222 0.05108 13 R13 -0.00695 0.00141 -0.00109 0.05270 14 R14 -0.00585 0.00338 -0.00119 0.05549 15 R15 -0.00534 0.00206 0.00096 0.06022 16 R16 -0.57865 0.56446 0.00081 0.06264 17 A1 -0.04788 0.03089 0.00071 0.06569 18 A2 -0.01984 0.02951 0.00341 0.06755 19 A3 -0.01141 -0.00682 0.00089 0.07429 20 A4 -0.02205 0.01214 0.00035 0.07843 21 A5 0.00914 -0.00747 -0.00065 0.07903 22 A6 0.01230 -0.00907 -0.00045 0.09510 23 A7 -0.10324 0.08987 -0.00077 0.09936 24 A8 0.03762 -0.03698 0.00030 0.11228 25 A9 0.00735 -0.03487 -0.00156 0.15255 26 A10 -0.03711 0.00181 0.00126 0.17860 27 A11 -0.00809 0.03548 -0.00301 0.19172 28 A12 0.03024 0.00900 -0.00035 0.26118 29 A13 -0.10245 0.08533 0.00208 0.32274 30 A14 -0.00831 0.02183 -0.00082 0.35079 31 A15 -0.03655 0.00530 -0.00008 0.37101 32 A16 0.01350 -0.03397 0.00034 0.37300 33 A17 0.03010 -0.02679 -0.00116 0.37560 34 A18 0.02959 0.00549 -0.00024 0.37781 35 A19 -0.00461 0.00062 0.00260 0.38193 36 A20 0.00423 0.00008 0.00232 0.38561 37 A21 -0.00006 -0.00175 -0.00090 0.38613 38 A22 -0.01713 0.03834 0.00127 0.39068 39 A23 -0.04733 0.03503 -0.00071 0.39081 40 A24 -0.01212 -0.00994 -0.00098 0.41811 41 A25 0.11729 -0.08121 -0.00013 0.42142 42 A26 0.04045 -0.00306 -0.00262 0.50285 43 A27 -0.00836 -0.01810 0.000001000.00000 44 A28 0.11624 -0.09480 0.000001000.00000 45 A29 -0.00785 -0.01876 0.000001000.00000 46 A30 0.04074 -0.01152 0.000001000.00000 47 D1 0.15912 -0.09760 0.000001000.00000 48 D2 0.15800 -0.08260 0.000001000.00000 49 D3 -0.00425 0.00864 0.000001000.00000 50 D4 -0.00536 0.02365 0.000001000.00000 51 D5 0.06049 -0.03676 0.000001000.00000 52 D6 0.16414 -0.08670 0.000001000.00000 53 D7 -0.00605 0.04583 0.000001000.00000 54 D8 0.06091 -0.05147 0.000001000.00000 55 D9 0.16456 -0.10141 0.000001000.00000 56 D10 -0.00564 0.03112 0.000001000.00000 57 D11 -0.00389 0.00734 0.000001000.00000 58 D12 -0.00855 -0.00822 0.000001000.00000 59 D13 0.01603 0.00260 0.000001000.00000 60 D14 -0.01872 0.00300 0.000001000.00000 61 D15 -0.02338 -0.01257 0.000001000.00000 62 D16 0.00120 -0.00175 0.000001000.00000 63 D17 0.00622 0.02034 0.000001000.00000 64 D18 0.00156 0.00477 0.000001000.00000 65 D19 0.02614 0.01560 0.000001000.00000 66 D20 -0.06634 0.04653 0.000001000.00000 67 D21 -0.06504 0.05027 0.000001000.00000 68 D22 0.00312 -0.02193 0.000001000.00000 69 D23 0.00442 -0.01819 0.000001000.00000 70 D24 -0.16795 0.09940 0.000001000.00000 71 D25 -0.16665 0.10314 0.000001000.00000 72 D26 0.00422 -0.01928 0.000001000.00000 73 D27 -0.15984 0.11107 0.000001000.00000 74 D28 0.00372 -0.02269 0.000001000.00000 75 D29 -0.16034 0.10766 0.000001000.00000 76 D30 0.04912 -0.05153 0.000001000.00000 77 D31 0.04800 -0.03653 0.000001000.00000 78 D32 0.00908 -0.00239 0.000001000.00000 79 D33 0.00688 -0.01908 0.000001000.00000 80 D34 0.01455 -0.00265 0.000001000.00000 81 D35 -0.00619 -0.00049 0.000001000.00000 82 D36 -0.00839 -0.01718 0.000001000.00000 83 D37 -0.00072 -0.00076 0.000001000.00000 84 D38 0.00329 0.01116 0.000001000.00000 85 D39 0.00108 -0.00553 0.000001000.00000 86 D40 0.00876 0.01089 0.000001000.00000 87 D41 -0.04749 0.04485 0.000001000.00000 88 D42 -0.04799 0.04144 0.000001000.00000 RFO step: Lambda0=5.406620560D-06 Lambda=-1.04265812D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04012631 RMS(Int)= 0.00077554 Iteration 2 RMS(Cart)= 0.00092656 RMS(Int)= 0.00018123 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00018123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62079 -0.00231 0.00000 -0.00826 -0.00823 2.61256 R2 2.02955 0.00004 0.00000 -0.00060 -0.00060 2.02896 R3 2.02906 0.00026 0.00000 0.00006 0.00006 2.02911 R4 2.60977 -0.00208 0.00000 -0.00275 -0.00273 2.60704 R5 2.03680 -0.00127 0.00000 0.00006 0.00006 2.03686 R6 4.04227 0.00247 0.00000 0.02394 0.02398 4.06625 R7 2.02872 0.00002 0.00000 -0.00028 -0.00028 2.02844 R8 2.03154 -0.00037 0.00000 -0.00150 -0.00150 2.03004 R9 2.60800 0.00046 0.00000 0.00260 0.00258 2.61058 R10 2.02879 0.00021 0.00000 0.00016 0.00016 2.02895 R11 2.02966 0.00001 0.00000 -0.00060 -0.00060 2.02906 R12 2.60320 0.00183 0.00000 0.00283 0.00278 2.60599 R13 2.02901 0.00200 0.00000 0.00595 0.00595 2.03496 R14 2.03098 0.00034 0.00000 -0.00112 -0.00112 2.02987 R15 2.02878 -0.00020 0.00000 -0.00014 -0.00014 2.02864 R16 4.04544 0.00041 0.00000 0.02093 0.02090 4.06634 A1 2.08175 -0.00032 0.00000 0.00619 0.00590 2.08765 A2 2.07712 0.00027 0.00000 0.00525 0.00521 2.08233 A3 2.00180 -0.00005 0.00000 0.00397 0.00387 2.00567 A4 2.11332 0.00024 0.00000 0.00721 0.00680 2.12013 A5 2.04970 0.00045 0.00000 0.00406 0.00418 2.05388 A6 2.05816 -0.00073 0.00000 -0.00424 -0.00421 2.05395 A7 1.79351 0.00094 0.00000 -0.00965 -0.01028 1.78323 A8 2.10721 0.00014 0.00000 -0.00520 -0.00534 2.10188 A9 2.06237 -0.00063 0.00000 0.01108 0.01107 2.07344 A10 1.76080 -0.00090 0.00000 -0.01723 -0.01714 1.74366 A11 1.59139 0.00062 0.00000 0.00736 0.00760 1.59899 A12 2.00276 0.00015 0.00000 0.00484 0.00479 2.00756 A13 1.79424 0.00010 0.00000 0.00210 0.00145 1.79569 A14 1.58939 -0.00090 0.00000 -0.00707 -0.00690 1.58248 A15 1.75363 0.00210 0.00000 0.00457 0.00481 1.75844 A16 2.09674 -0.00001 0.00000 -0.01413 -0.01406 2.08269 A17 2.08466 -0.00115 0.00000 0.00516 0.00521 2.08987 A18 1.99625 0.00059 0.00000 0.00888 0.00885 2.00510 A19 2.13004 -0.00150 0.00000 -0.01501 -0.01527 2.11477 A20 2.04423 0.00126 0.00000 0.01656 0.01658 2.06081 A21 2.05564 -0.00018 0.00000 0.00471 0.00475 2.06039 A22 2.05159 0.00132 0.00000 0.01860 0.01863 2.07022 A23 2.10975 -0.00109 0.00000 -0.00588 -0.00587 2.10389 A24 2.00712 -0.00007 0.00000 0.00018 -0.00014 2.00698 A25 1.81367 0.00017 0.00000 -0.01574 -0.01623 1.79744 A26 1.78170 0.00009 0.00000 -0.02008 -0.01979 1.76191 A27 1.57421 -0.00004 0.00000 0.00716 0.00728 1.58149 A28 1.77231 0.00154 0.00000 0.00908 0.00860 1.78091 A29 1.63746 -0.00211 0.00000 -0.03037 -0.03031 1.60714 A30 1.74680 0.00018 0.00000 -0.00535 -0.00500 1.74180 D1 3.02628 -0.00006 0.00000 0.02054 0.02032 3.04659 D2 0.26336 0.00023 0.00000 0.00090 0.00074 0.26410 D3 -0.65367 -0.00028 0.00000 0.05288 0.05291 -0.60075 D4 2.86660 0.00001 0.00000 0.03324 0.03334 2.89994 D5 -1.19835 0.00025 0.00000 0.00127 0.00140 -1.19696 D6 -3.13735 0.00064 0.00000 0.03235 0.03249 -3.10486 D7 0.51816 0.00132 0.00000 0.00779 0.00775 0.52591 D8 1.56280 0.00021 0.00000 0.02275 0.02273 1.58552 D9 -0.37620 0.00059 0.00000 0.05383 0.05382 -0.32238 D10 -3.00388 0.00128 0.00000 0.02927 0.02908 -2.97480 D11 0.14879 -0.00086 0.00000 -0.06269 -0.06284 0.08595 D12 2.26543 -0.00111 0.00000 -0.07898 -0.07909 2.18634 D13 -2.00994 -0.00048 0.00000 -0.07092 -0.07101 -2.08095 D14 2.33483 -0.00071 0.00000 -0.07934 -0.07933 2.25549 D15 -1.83171 -0.00096 0.00000 -0.09564 -0.09558 -1.92730 D16 0.17610 -0.00032 0.00000 -0.08757 -0.08750 0.08859 D17 -1.93265 -0.00052 0.00000 -0.07472 -0.07476 -2.00741 D18 0.18400 -0.00077 0.00000 -0.09101 -0.09102 0.09298 D19 2.19181 -0.00013 0.00000 -0.08295 -0.08294 2.10887 D20 1.09065 -0.00192 0.00000 0.03418 0.03410 1.12475 D21 -1.69820 -0.00058 0.00000 0.01293 0.01294 -1.68526 D22 -0.63471 -0.00090 0.00000 0.04589 0.04590 -0.58881 D23 2.85962 0.00045 0.00000 0.02463 0.02475 2.88437 D24 3.01088 0.00022 0.00000 0.04356 0.04340 3.05428 D25 0.22203 0.00157 0.00000 0.02230 0.02224 0.24427 D26 0.52680 0.00060 0.00000 -0.00585 -0.00581 0.52100 D27 -3.13580 0.00095 0.00000 0.02153 0.02181 -3.11399 D28 -2.96972 -0.00049 0.00000 0.01777 0.01762 -2.95210 D29 -0.34914 -0.00014 0.00000 0.04516 0.04523 -0.30390 D30 1.05902 -0.00014 0.00000 0.05376 0.05354 1.11256 D31 -1.70390 0.00015 0.00000 0.03412 0.03397 -1.66993 D32 0.14772 0.00002 0.00000 -0.05180 -0.05167 0.09605 D33 -1.93141 -0.00107 0.00000 -0.06460 -0.06436 -1.99577 D34 2.32307 -0.00054 0.00000 -0.05690 -0.05682 2.26624 D35 -2.02746 0.00026 0.00000 -0.04291 -0.04304 -2.07050 D36 2.17659 -0.00082 0.00000 -0.05571 -0.05573 2.12086 D37 0.14788 -0.00029 0.00000 -0.04801 -0.04819 0.09969 D38 2.24267 0.00032 0.00000 -0.04658 -0.04660 2.19607 D39 0.16354 -0.00077 0.00000 -0.05938 -0.05929 0.10425 D40 -1.86517 -0.00024 0.00000 -0.05168 -0.05176 -1.91693 D41 -1.22828 0.00179 0.00000 0.01879 0.01913 -1.20914 D42 1.55838 0.00070 0.00000 0.04242 0.04256 1.60094 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.131938 0.001800 NO RMS Displacement 0.040171 0.001200 NO Predicted change in Energy=-5.824344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866763 1.056303 3.353599 2 6 0 0.449073 1.263694 2.983618 3 6 0 1.123584 0.362640 2.185871 4 6 0 1.318542 -1.339094 3.488246 5 6 0 0.600768 -0.956324 4.604812 6 6 0 -0.759043 -0.736715 4.538414 7 1 0 -1.335845 1.730097 4.045516 8 1 0 1.036870 1.940207 3.582452 9 1 0 1.141758 -0.535397 5.435332 10 1 0 -1.335395 -1.291742 3.821769 11 1 0 -1.302743 -0.415071 5.406374 12 1 0 -1.536599 0.575379 2.665853 13 1 0 2.155153 0.523356 1.936408 14 1 0 0.566803 -0.211651 1.468792 15 1 0 0.853063 -1.969801 2.754551 16 1 0 2.387212 -1.425784 3.545926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382506 0.000000 3 C 2.409614 1.379588 0.000000 4 C 3.245245 2.790185 2.151764 0.000000 5 C 2.787446 2.753137 2.804333 1.381460 0.000000 6 C 2.151814 2.806879 3.207386 2.404594 1.379030 7 H 1.073678 2.128636 3.372982 4.095882 3.358592 8 H 2.111274 1.077857 2.108715 3.292724 3.102467 9 H 3.301708 3.118885 3.371320 2.113841 1.076853 10 H 2.439696 3.227550 3.385221 2.675231 2.115276 11 H 2.562988 3.428828 4.106524 3.377006 2.135138 12 H 1.073761 2.125476 2.711497 3.534596 3.267112 13 H 3.380006 2.134352 1.073404 2.564535 3.424317 14 H 2.686135 2.117830 1.074253 2.431961 3.223401 15 H 3.531851 3.266676 2.415960 1.073672 2.124678 16 H 4.097085 3.362420 2.577783 1.073731 2.129088 6 7 8 9 10 6 C 0.000000 7 H 2.580854 0.000000 8 H 3.362302 2.426592 0.000000 9 H 2.111405 3.633534 3.093991 0.000000 10 H 1.074159 3.030111 4.016268 3.051546 0.000000 11 H 1.073508 2.540625 3.787851 2.447632 1.811241 12 H 2.415092 1.810288 3.053793 4.009667 2.205168 13 H 4.104966 4.253425 2.442845 3.793468 4.362693 14 H 3.384692 3.745659 3.052707 4.021048 3.212702 15 H 2.702139 4.488558 4.000922 3.054087 2.527463 16 H 3.370278 4.906152 3.626935 2.431831 3.735220 11 12 13 14 15 11 H 0.000000 12 H 2.923377 0.000000 13 H 4.987821 3.763487 0.000000 14 H 4.363615 2.544931 1.811562 0.000000 15 H 3.754578 3.492320 2.929271 2.196865 0.000000 16 H 4.254243 4.491712 2.538414 3.017034 1.809929 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 1.108392 -1.186116 0.138363 2 6 0 1.377978 0.049151 -0.420887 3 6 0 1.040823 1.221015 0.224346 4 6 0 -1.108928 1.183506 0.139175 5 6 0 -1.373398 -0.049202 -0.425553 6 6 0 -1.041407 -1.218583 0.225640 7 1 0 1.303069 -2.078159 -0.426566 8 1 0 1.538845 0.092275 -1.485800 9 1 0 -1.549587 -0.093107 -1.486986 10 1 0 -1.036763 -1.225785 1.299765 11 1 0 -1.228517 -2.170743 -0.233493 12 1 0 1.164932 -1.304233 1.204108 13 1 0 1.227463 2.170510 -0.240219 14 1 0 1.028332 1.235279 1.298431 15 1 0 -1.165703 1.296621 1.205361 16 1 0 -1.302833 2.078712 -0.421098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5381146 3.7625820 2.3925635 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 228.9899795634 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) = -231.602224221 A.U. after 14 cycles Convg = 0.6053D-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 0.001520037 -0.001249322 0.001473631 2 6 -0.002082109 0.002271679 -0.002914784 3 6 0.000598810 -0.000550095 0.002310871 4 6 0.001098917 0.002924386 0.000129518 5 6 -0.000424803 -0.007115701 0.000761294 6 6 0.000564456 0.003257196 0.000412915 7 1 -0.000300601 0.000541042 -0.000635502 8 1 -0.000662193 -0.000754372 -0.000925830 9 1 -0.000441724 0.000616917 -0.001129416 10 1 -0.000408939 -0.000244590 0.000435777 11 1 0.000548481 -0.000321779 0.000448809 12 1 0.000137734 0.000384510 -0.000487322 13 1 -0.000028363 0.000612524 0.000103474 14 1 0.000259953 0.000886602 -0.000807965 15 1 -0.000322641 -0.000263170 0.000384875 16 1 -0.000057015 -0.000995825 0.000439656 ------------------------------------------------------------------- Cartesian Forces: Max 0.007115701 RMS 0.001525047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001711356 RMS 0.000663951 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 19 20 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20963 0.00327 0.01007 0.01379 0.01827 Eigenvalues --- 0.02209 0.02301 0.02535 0.03086 0.04198 Eigenvalues --- 0.04289 0.05106 0.05251 0.05612 0.06032 Eigenvalues --- 0.06211 0.06607 0.07053 0.07404 0.07836 Eigenvalues --- 0.07925 0.09557 0.09974 0.11296 0.15150 Eigenvalues --- 0.17929 0.19198 0.26158 0.31526 0.35091 Eigenvalues --- 0.37102 0.37300 0.37569 0.37781 0.38230 Eigenvalues --- 0.38591 0.38623 0.39074 0.39088 0.41378 Eigenvalues --- 0.42082 0.484551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56362 -0.54823 -0.25514 -0.24901 0.23372 R4 D27 D29 D25 D9 1 0.23072 0.11075 0.10673 0.10542 -0.10354 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06299 -0.24901 -0.00019 -0.20963 2 R2 -0.00534 0.00259 -0.00066 0.00327 3 R3 -0.00587 0.00329 -0.00104 0.01007 4 R4 -0.04586 0.23072 0.00071 0.01379 5 R5 -0.00687 -0.00380 0.00010 0.01827 6 R6 0.58930 -0.54823 -0.00040 0.02209 7 R7 -0.00948 -0.00262 -0.00067 0.02301 8 R8 -0.00890 -0.00369 0.00015 0.02535 9 R9 -0.04683 0.23372 0.00028 0.03086 10 R10 -0.00891 -0.00322 0.00027 0.04198 11 R11 -0.00948 -0.00274 0.00000 0.04289 12 R12 0.06153 -0.25514 -0.00004 0.05106 13 R13 -0.00689 0.00137 -0.00050 0.05251 14 R14 -0.00587 0.00327 -0.00024 0.05612 15 R15 -0.00534 0.00208 0.00030 0.06032 16 R16 -0.57843 0.56362 0.00028 0.06211 17 A1 -0.04537 0.03047 0.00001 0.06607 18 A2 -0.01795 0.02775 0.00041 0.07053 19 A3 -0.01048 -0.00793 -0.00022 0.07404 20 A4 -0.01856 0.00880 -0.00008 0.07836 21 A5 0.00692 -0.00529 -0.00007 0.07925 22 A6 0.01110 -0.00814 -0.00012 0.09557 23 A7 -0.10314 0.08874 -0.00026 0.09974 24 A8 0.03366 -0.03384 0.00000 0.11296 25 A9 0.00839 -0.03571 0.00060 0.15150 26 A10 -0.03707 0.00086 -0.00019 0.17929 27 A11 -0.00821 0.03646 -0.00123 0.19198 28 A12 0.02960 0.01004 -0.00020 0.26158 29 A13 -0.10260 0.08693 0.00289 0.31526 30 A14 -0.00937 0.02161 0.00001 0.35091 31 A15 -0.03619 0.00603 -0.00004 0.37102 32 A16 0.01153 -0.03202 0.00011 0.37300 33 A17 0.03213 -0.02935 -0.00022 0.37569 34 A18 0.02974 0.00535 -0.00005 0.37781 35 A19 -0.00830 0.00342 0.00044 0.38230 36 A20 0.00638 -0.00186 0.00034 0.38591 37 A21 0.00157 -0.00263 0.00030 0.38623 38 A22 -0.01566 0.03732 0.00001 0.39074 39 A23 -0.04561 0.03400 -0.00036 0.39088 40 A24 -0.01054 -0.01123 -0.00226 0.41378 41 A25 0.11715 -0.08259 -0.00046 0.42082 42 A26 0.04003 -0.00156 -0.00436 0.48455 43 A27 -0.00890 -0.01811 0.000001000.00000 44 A28 0.11676 -0.09496 0.000001000.00000 45 A29 -0.00892 -0.01887 0.000001000.00000 46 A30 0.03998 -0.01136 0.000001000.00000 47 D1 0.15971 -0.09656 0.000001000.00000 48 D2 0.15891 -0.08029 0.000001000.00000 49 D3 -0.00454 0.01114 0.000001000.00000 50 D4 -0.00534 0.02741 0.000001000.00000 51 D5 0.06261 -0.03952 0.000001000.00000 52 D6 0.16589 -0.08783 0.000001000.00000 53 D7 -0.00532 0.04500 0.000001000.00000 54 D8 0.06258 -0.05523 0.000001000.00000 55 D9 0.16586 -0.10354 0.000001000.00000 56 D10 -0.00535 0.02929 0.000001000.00000 57 D11 -0.00296 0.00727 0.000001000.00000 58 D12 -0.00869 -0.00722 0.000001000.00000 59 D13 0.01597 0.00355 0.000001000.00000 60 D14 -0.01755 0.00273 0.000001000.00000 61 D15 -0.02328 -0.01176 0.000001000.00000 62 D16 0.00138 -0.00099 0.000001000.00000 63 D17 0.00670 0.02065 0.000001000.00000 64 D18 0.00097 0.00616 0.000001000.00000 65 D19 0.02563 0.01693 0.000001000.00000 66 D20 -0.06577 0.04674 0.000001000.00000 67 D21 -0.06496 0.05090 0.000001000.00000 68 D22 0.00338 -0.02117 0.000001000.00000 69 D23 0.00420 -0.01700 0.000001000.00000 70 D24 -0.16730 0.10125 0.000001000.00000 71 D25 -0.16649 0.10542 0.000001000.00000 72 D26 0.00460 -0.02165 0.000001000.00000 73 D27 -0.16009 0.11075 0.000001000.00000 74 D28 0.00467 -0.02568 0.000001000.00000 75 D29 -0.16002 0.10673 0.000001000.00000 76 D30 0.04956 -0.05126 0.000001000.00000 77 D31 0.04877 -0.03499 0.000001000.00000 78 D32 0.00522 0.00048 0.000001000.00000 79 D33 0.00464 -0.01753 0.000001000.00000 80 D34 0.01233 -0.00069 0.000001000.00000 81 D35 -0.00707 -0.00012 0.000001000.00000 82 D36 -0.00765 -0.01812 0.000001000.00000 83 D37 0.00004 -0.00129 0.000001000.00000 84 D38 0.00144 0.01214 0.000001000.00000 85 D39 0.00085 -0.00587 0.000001000.00000 86 D40 0.00854 0.01097 0.000001000.00000 87 D41 -0.04865 0.04498 0.000001000.00000 88 D42 -0.04858 0.04096 0.000001000.00000 RFO step: Lambda0=1.750406370D-07 Lambda=-3.91939308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02614987 RMS(Int)= 0.00031308 Iteration 2 RMS(Cart)= 0.00038143 RMS(Int)= 0.00008250 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61256 -0.00098 0.00000 -0.00178 -0.00177 2.61079 R2 2.02896 0.00006 0.00000 -0.00007 -0.00007 2.02889 R3 2.02911 0.00005 0.00000 0.00048 0.00048 2.02960 R4 2.60704 -0.00065 0.00000 0.00097 0.00098 2.60803 R5 2.03686 -0.00135 0.00000 -0.00066 -0.00066 2.03619 R6 4.06625 0.00166 0.00000 -0.01232 -0.01230 4.05394 R7 2.02844 0.00004 0.00000 0.00013 0.00013 2.02857 R8 2.03004 -0.00007 0.00000 -0.00028 -0.00028 2.02976 R9 2.61058 -0.00065 0.00000 0.00047 0.00046 2.61104 R10 2.02895 0.00003 0.00000 0.00014 0.00014 2.02908 R11 2.02906 0.00005 0.00000 0.00018 0.00018 2.02924 R12 2.60599 0.00006 0.00000 0.00282 0.00280 2.60879 R13 2.03496 -0.00085 0.00000 0.00160 0.00160 2.03656 R14 2.02987 0.00006 0.00000 -0.00020 -0.00020 2.02967 R15 2.02864 -0.00001 0.00000 0.00053 0.00053 2.02916 R16 4.06634 0.00120 0.00000 -0.01163 -0.01165 4.05469 A1 2.08765 -0.00055 0.00000 0.00511 0.00516 2.09281 A2 2.08233 0.00015 0.00000 -0.00645 -0.00644 2.07590 A3 2.00567 -0.00001 0.00000 -0.00149 -0.00151 2.00416 A4 2.12013 0.00100 0.00000 -0.00521 -0.00534 2.11479 A5 2.05388 -0.00056 0.00000 0.00489 0.00492 2.05880 A6 2.05395 -0.00064 0.00000 0.00368 0.00372 2.05767 A7 1.78323 0.00078 0.00000 0.00852 0.00832 1.79156 A8 2.10188 -0.00030 0.00000 -0.00103 -0.00105 2.10083 A9 2.07344 -0.00030 0.00000 -0.00295 -0.00296 2.07048 A10 1.74366 0.00047 0.00000 0.00297 0.00309 1.74675 A11 1.59899 -0.00011 0.00000 0.00011 0.00014 1.59913 A12 2.00756 0.00005 0.00000 -0.00170 -0.00173 2.00582 A13 1.79569 0.00002 0.00000 0.00202 0.00177 1.79745 A14 1.58248 -0.00030 0.00000 0.00944 0.00947 1.59196 A15 1.75844 0.00116 0.00000 -0.00429 -0.00415 1.75429 A16 2.08269 -0.00005 0.00000 0.00062 0.00061 2.08330 A17 2.08987 -0.00043 0.00000 -0.00386 -0.00382 2.08605 A18 2.00510 0.00006 0.00000 0.00008 0.00007 2.00517 A19 2.11477 0.00113 0.00000 0.00389 0.00373 2.11850 A20 2.06081 -0.00075 0.00000 -0.00055 -0.00048 2.06034 A21 2.06039 -0.00075 0.00000 -0.00430 -0.00424 2.05615 A22 2.07022 -0.00020 0.00000 0.01067 0.01068 2.08090 A23 2.10389 -0.00026 0.00000 -0.01395 -0.01392 2.08997 A24 2.00698 0.00008 0.00000 -0.00156 -0.00158 2.00540 A25 1.79744 0.00017 0.00000 0.00399 0.00368 1.80112 A26 1.76191 0.00086 0.00000 -0.00318 -0.00305 1.75886 A27 1.58149 -0.00016 0.00000 0.00422 0.00433 1.58582 A28 1.78091 0.00079 0.00000 0.00705 0.00670 1.78761 A29 1.60714 -0.00064 0.00000 -0.00320 -0.00314 1.60400 A30 1.74180 0.00062 0.00000 0.00701 0.00722 1.74901 D1 3.04659 -0.00011 0.00000 0.01679 0.01671 3.06330 D2 0.26410 0.00067 0.00000 0.00541 0.00539 0.26948 D3 -0.60075 -0.00101 0.00000 0.01019 0.01021 -0.59054 D4 2.89994 -0.00023 0.00000 -0.00119 -0.00111 2.89883 D5 -1.19696 0.00124 0.00000 0.02083 0.02095 -1.17601 D6 -3.10486 0.00025 0.00000 0.01165 0.01174 -3.09311 D7 0.52591 0.00148 0.00000 0.02509 0.02510 0.55101 D8 1.58552 0.00048 0.00000 0.03245 0.03250 1.61802 D9 -0.32238 -0.00052 0.00000 0.02327 0.02329 -0.29908 D10 -2.97480 0.00072 0.00000 0.03671 0.03665 -2.93814 D11 0.08595 -0.00032 0.00000 -0.03275 -0.03277 0.05318 D12 2.18634 -0.00045 0.00000 -0.02924 -0.02925 2.15709 D13 -2.08095 -0.00033 0.00000 -0.02757 -0.02758 -2.10853 D14 2.25549 -0.00018 0.00000 -0.02969 -0.02968 2.22582 D15 -1.92730 -0.00031 0.00000 -0.02617 -0.02616 -1.95345 D16 0.08859 -0.00019 0.00000 -0.02450 -0.02449 0.06410 D17 -2.00741 -0.00010 0.00000 -0.03106 -0.03106 -2.03847 D18 0.09298 -0.00023 0.00000 -0.02755 -0.02754 0.06544 D19 2.10887 -0.00011 0.00000 -0.02587 -0.02587 2.08300 D20 1.12475 -0.00157 0.00000 0.00626 0.00614 1.13089 D21 -1.68526 -0.00017 0.00000 0.01037 0.01033 -1.67493 D22 -0.58881 -0.00121 0.00000 -0.00637 -0.00639 -0.59520 D23 2.88437 0.00019 0.00000 -0.00226 -0.00221 2.88216 D24 3.05428 -0.00031 0.00000 0.00058 0.00048 3.05476 D25 0.24427 0.00109 0.00000 0.00469 0.00467 0.24894 D26 0.52100 0.00136 0.00000 0.03415 0.03416 0.55516 D27 -3.11399 0.00051 0.00000 0.02295 0.02308 -3.09091 D28 -2.95210 -0.00004 0.00000 0.03073 0.03067 -2.92143 D29 -0.30390 -0.00089 0.00000 0.01953 0.01959 -0.28432 D30 1.11256 -0.00104 0.00000 0.01559 0.01551 1.12807 D31 -1.66993 -0.00026 0.00000 0.00421 0.00419 -1.66574 D32 0.09605 -0.00065 0.00000 -0.04497 -0.04499 0.05106 D33 -1.99577 -0.00040 0.00000 -0.05633 -0.05633 -2.05210 D34 2.26624 -0.00042 0.00000 -0.05493 -0.05493 2.21131 D35 -2.07050 -0.00047 0.00000 -0.05084 -0.05085 -2.12135 D36 2.12086 -0.00022 0.00000 -0.06220 -0.06218 2.05868 D37 0.09969 -0.00024 0.00000 -0.06080 -0.06079 0.03891 D38 2.19607 -0.00051 0.00000 -0.04991 -0.04992 2.14614 D39 0.10425 -0.00026 0.00000 -0.06127 -0.06126 0.04299 D40 -1.91693 -0.00028 0.00000 -0.05987 -0.05986 -1.97679 D41 -1.20914 0.00171 0.00000 0.03054 0.03059 -1.17856 D42 1.60094 0.00031 0.00000 0.02712 0.02710 1.62804 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.076373 0.001800 NO RMS Displacement 0.026113 0.001200 NO Predicted change in Energy=-2.059985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870236 1.041925 3.341434 2 6 0 0.446076 1.267597 2.987694 3 6 0 1.137255 0.371217 2.198088 4 6 0 1.306508 -1.345224 3.473743 5 6 0 0.602836 -0.965276 4.600502 6 6 0 -0.755847 -0.725468 4.552654 7 1 0 -1.366554 1.714950 4.014794 8 1 0 1.017826 1.959674 3.583641 9 1 0 1.156543 -0.556920 5.430014 10 1 0 -1.362473 -1.281210 3.862183 11 1 0 -1.268323 -0.386288 5.433191 12 1 0 -1.517245 0.542255 2.644855 13 1 0 2.172533 0.536898 1.967659 14 1 0 0.594072 -0.191472 1.461859 15 1 0 0.829155 -1.966413 2.739449 16 1 0 2.374314 -1.446147 3.525772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381571 0.000000 3 C 2.405641 1.380109 0.000000 4 C 3.233295 2.793460 2.145254 0.000000 5 C 2.789990 2.758884 2.800609 1.381702 0.000000 6 C 2.145650 2.804643 3.214114 2.408621 1.380513 7 H 1.073642 2.130888 3.372698 4.099105 3.377152 8 H 2.113222 1.077507 2.111212 3.319302 3.124348 9 H 3.320588 3.130264 3.362612 2.114453 1.077700 10 H 2.431138 3.245304 3.427590 2.697859 2.123057 11 H 2.563925 3.413935 4.102013 3.374722 2.128340 12 H 1.074018 2.120917 2.697263 3.496172 3.254528 13 H 3.376500 2.134255 1.073475 2.561381 3.413552 14 H 2.682959 2.116355 1.074104 2.426187 3.232635 15 H 3.507194 3.266067 2.419197 1.073745 2.125327 16 H 4.092870 3.372245 2.568244 1.073826 2.127067 6 7 8 9 10 6 C 0.000000 7 H 2.572527 0.000000 8 H 3.360787 2.435375 0.000000 9 H 2.110783 3.678350 3.124352 0.000000 10 H 1.074055 3.000047 4.030725 3.054200 0.000000 11 H 1.073788 2.537065 3.761761 2.430864 1.810474 12 H 2.413824 1.809601 3.052374 4.014280 2.197924 13 H 4.105018 4.254844 2.443161 3.770488 4.403523 14 H 3.414739 3.741120 3.051058 4.024448 3.282858 15 H 2.709222 4.472144 4.020251 3.054995 2.556026 16 H 3.372206 4.921968 3.666473 2.428956 3.755523 11 12 13 14 15 11 H 0.000000 12 H 2.949402 0.000000 13 H 4.970078 3.751411 0.000000 14 H 4.390666 2.528932 1.810496 0.000000 15 H 3.761974 3.436271 2.943959 2.199526 0.000000 16 H 4.246216 4.458026 2.530001 3.000534 1.810110 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 1.082912 -1.199486 0.156677 2 6 0 1.380758 0.019023 -0.422341 3 6 0 1.061563 1.205552 0.206122 4 6 0 -1.083122 1.201035 0.156940 5 6 0 -1.377869 -0.018662 -0.421476 6 6 0 -1.062153 -1.206990 0.206231 7 1 0 1.274451 -2.108811 -0.381047 8 1 0 1.559364 0.043375 -1.484663 9 1 0 -1.563751 -0.044542 -1.482709 10 1 0 -1.072874 -1.252269 1.279278 11 1 0 -1.260708 -2.139557 -0.287647 12 1 0 1.124069 -1.290668 1.226025 13 1 0 1.258576 2.144684 -0.275092 14 1 0 1.067317 1.237056 1.279748 15 1 0 -1.130549 1.302526 1.224825 16 1 0 -1.268433 2.105378 -0.391627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398738 3.7654683 2.3913951 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 228.9995910702 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) = -231.602487998 A.U. after 12 cycles Convg = 0.6394D-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 0.000541041 -0.000625560 0.001319516 2 6 -0.001569808 0.002573934 -0.003369134 3 6 0.000730380 -0.000605458 0.001724722 4 6 0.001539180 0.002643813 0.000980057 5 6 -0.001334630 -0.006372855 0.000372947 6 6 0.001282141 0.002800328 0.001704696 7 1 0.000014673 0.000621390 -0.000484940 8 1 -0.000540175 -0.001277749 -0.000137361 9 1 -0.000519904 0.000803143 -0.001910311 10 1 0.000353859 -0.000251187 0.000018238 11 1 -0.000202685 -0.000536789 0.000157183 12 1 -0.000014643 0.000335615 -0.000204409 13 1 -0.000083372 0.000826928 -0.000073608 14 1 0.000295465 0.000252267 -0.000530296 15 1 -0.000434433 0.000050299 0.000199737 16 1 -0.000057087 -0.001238121 0.000232964 ------------------------------------------------------------------- Cartesian Forces: Max 0.006372855 RMS 0.001463170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001605607 RMS 0.000626004 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 19 20 23 24 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 --- -0.20961 0.00258 0.01324 0.01457 0.01797 Eigenvalues --- 0.02168 0.02275 0.02557 0.03073 0.04149 Eigenvalues --- 0.04296 0.05062 0.05245 0.05602 0.06019 Eigenvalues --- 0.06202 0.06624 0.07020 0.07334 0.07822 Eigenvalues --- 0.07945 0.09527 0.09965 0.11297 0.15165 Eigenvalues --- 0.17945 0.19168 0.26148 0.31121 0.35102 Eigenvalues --- 0.37102 0.37300 0.37572 0.37781 0.38240 Eigenvalues --- 0.38596 0.38632 0.39074 0.39093 0.41004 Eigenvalues --- 0.42092 0.478381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56295 -0.54958 -0.25531 -0.24893 0.23385 R4 D27 D25 D29 D9 1 0.23037 0.11056 0.10631 0.10508 -0.10360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06256 -0.24893 0.00013 -0.20961 2 R2 -0.00534 0.00264 -0.00058 0.00258 3 R3 -0.00587 0.00327 -0.00088 0.01324 4 R4 -0.04576 0.23037 -0.00038 0.01457 5 R5 -0.00688 -0.00434 0.00021 0.01797 6 R6 0.58945 -0.54958 -0.00021 0.02168 7 R7 -0.00948 -0.00258 0.00006 0.02275 8 R8 -0.00890 -0.00362 0.00003 0.02557 9 R9 -0.04672 0.23385 0.00027 0.03073 10 R10 -0.00891 -0.00316 0.00032 0.04149 11 R11 -0.00947 -0.00268 -0.00006 0.04296 12 R12 0.06188 -0.25531 0.00034 0.05062 13 R13 -0.00688 0.00100 -0.00034 0.05245 14 R14 -0.00587 0.00326 -0.00013 0.05602 15 R15 -0.00534 0.00211 0.00012 0.06019 16 R16 -0.57866 0.56295 -0.00003 0.06202 17 A1 -0.04610 0.03036 0.00017 0.06624 18 A2 -0.01795 0.02777 -0.00005 0.07020 19 A3 -0.01075 -0.00787 -0.00039 0.07334 20 A4 -0.01626 0.00678 -0.00007 0.07822 21 A5 0.00575 -0.00413 0.00025 0.07945 22 A6 0.01010 -0.00751 -0.00028 0.09527 23 A7 -0.10289 0.08829 -0.00016 0.09965 24 A8 0.03385 -0.03403 0.00007 0.11297 25 A9 0.00977 -0.03734 0.00094 0.15165 26 A10 -0.03680 0.00111 -0.00010 0.17945 27 A11 -0.00870 0.03834 -0.00057 0.19168 28 A12 0.03002 0.00950 -0.00024 0.26148 29 A13 -0.10312 0.08813 0.00289 0.31121 30 A14 -0.00846 0.02054 0.00013 0.35102 31 A15 -0.03693 0.00741 -0.00002 0.37102 32 A16 0.01168 -0.03167 0.00000 0.37300 33 A17 0.03280 -0.03062 0.00007 0.37572 34 A18 0.03006 0.00478 0.00013 0.37781 35 A19 -0.01050 0.00589 0.00017 0.38240 36 A20 0.00731 -0.00321 -0.00015 0.38596 37 A21 0.00281 -0.00411 -0.00026 0.38632 38 A22 -0.01662 0.03771 -0.00020 0.39074 39 A23 -0.04613 0.03417 0.00008 0.39093 40 A24 -0.01080 -0.01101 -0.00289 0.41004 41 A25 0.11705 -0.08233 -0.00019 0.42092 42 A26 0.03978 -0.00060 -0.00375 0.47838 43 A27 -0.00849 -0.01807 0.000001000.00000 44 A28 0.11696 -0.09372 0.000001000.00000 45 A29 -0.00961 -0.01804 0.000001000.00000 46 A30 0.04104 -0.01226 0.000001000.00000 47 D1 0.15981 -0.09626 0.000001000.00000 48 D2 0.15902 -0.07898 0.000001000.00000 49 D3 -0.00432 0.00972 0.000001000.00000 50 D4 -0.00511 0.02701 0.000001000.00000 51 D5 0.06304 -0.03875 0.000001000.00000 52 D6 0.16599 -0.08697 0.000001000.00000 53 D7 -0.00468 0.04677 0.000001000.00000 54 D8 0.06300 -0.05538 0.000001000.00000 55 D9 0.16594 -0.10360 0.000001000.00000 56 D10 -0.00472 0.03014 0.000001000.00000 57 D11 -0.00141 0.00558 0.000001000.00000 58 D12 -0.00821 -0.00740 0.000001000.00000 59 D13 0.01657 0.00276 0.000001000.00000 60 D14 -0.01710 0.00159 0.000001000.00000 61 D15 -0.02390 -0.01139 0.000001000.00000 62 D16 0.00089 -0.00123 0.000001000.00000 63 D17 0.00745 0.01953 0.000001000.00000 64 D18 0.00065 0.00654 0.000001000.00000 65 D19 0.02544 0.01670 0.000001000.00000 66 D20 -0.06493 0.04473 0.000001000.00000 67 D21 -0.06434 0.05039 0.000001000.00000 68 D22 0.00384 -0.02293 0.000001000.00000 69 D23 0.00443 -0.01728 0.000001000.00000 70 D24 -0.16666 0.10065 0.000001000.00000 71 D25 -0.16607 0.10631 0.000001000.00000 72 D26 0.00499 -0.01988 0.000001000.00000 73 D27 -0.15940 0.11056 0.000001000.00000 74 D28 0.00524 -0.02537 0.000001000.00000 75 D29 -0.15915 0.10508 0.000001000.00000 76 D30 0.04940 -0.05175 0.000001000.00000 77 D31 0.04861 -0.03446 0.000001000.00000 78 D32 0.00322 0.00073 0.000001000.00000 79 D33 0.00343 -0.01766 0.000001000.00000 80 D34 0.01149 -0.00098 0.000001000.00000 81 D35 -0.00847 -0.00014 0.000001000.00000 82 D36 -0.00827 -0.01853 0.000001000.00000 83 D37 -0.00021 -0.00185 0.000001000.00000 84 D38 0.00011 0.01192 0.000001000.00000 85 D39 0.00032 -0.00647 0.000001000.00000 86 D40 0.00838 0.01021 0.000001000.00000 87 D41 -0.04891 0.04621 0.000001000.00000 88 D42 -0.04865 0.04072 0.000001000.00000 RFO step: Lambda0=8.163170341D-08 Lambda=-2.87017166D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02657829 RMS(Int)= 0.00032842 Iteration 2 RMS(Cart)= 0.00040687 RMS(Int)= 0.00009565 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.00035 0.00000 0.00200 0.00199 2.61278 R2 2.02889 0.00008 0.00000 0.00006 0.00006 2.02895 R3 2.02960 -0.00001 0.00000 0.00031 0.00031 2.02991 R4 2.60803 -0.00009 0.00000 0.00344 0.00347 2.61150 R5 2.03619 -0.00118 0.00000 -0.00153 -0.00153 2.03467 R6 4.05394 0.00143 0.00000 -0.01387 -0.01383 4.04011 R7 2.02857 0.00006 0.00000 0.00041 0.00041 2.02898 R8 2.02976 0.00008 0.00000 0.00042 0.00042 2.03018 R9 2.61104 -0.00078 0.00000 -0.00126 -0.00127 2.60976 R10 2.02908 0.00003 0.00000 0.00069 0.00069 2.02977 R11 2.02924 0.00007 0.00000 0.00032 0.00032 2.02955 R12 2.60879 -0.00058 0.00000 -0.00080 -0.00080 2.60799 R13 2.03656 -0.00143 0.00000 -0.00211 -0.00211 2.03445 R14 2.02967 -0.00008 0.00000 -0.00008 -0.00008 2.02959 R15 2.02916 0.00006 0.00000 0.00032 0.00032 2.02948 R16 4.05469 0.00133 0.00000 -0.01670 -0.01673 4.03796 A1 2.09281 -0.00044 0.00000 0.00492 0.00497 2.09778 A2 2.07590 0.00012 0.00000 -0.01158 -0.01158 2.06431 A3 2.00416 0.00000 0.00000 -0.00029 -0.00037 2.00378 A4 2.11479 0.00117 0.00000 -0.00608 -0.00624 2.10855 A5 2.05880 -0.00075 0.00000 0.00043 0.00045 2.05925 A6 2.05767 -0.00066 0.00000 0.00222 0.00227 2.05994 A7 1.79156 0.00048 0.00000 0.00644 0.00626 1.79782 A8 2.10083 -0.00039 0.00000 -0.00325 -0.00330 2.09753 A9 2.07048 -0.00005 0.00000 -0.00138 -0.00137 2.06911 A10 1.74675 0.00064 0.00000 0.00911 0.00925 1.75600 A11 1.59913 -0.00028 0.00000 -0.00335 -0.00334 1.59579 A12 2.00582 0.00003 0.00000 -0.00145 -0.00147 2.00435 A13 1.79745 -0.00001 0.00000 -0.00120 -0.00144 1.79601 A14 1.59196 -0.00039 0.00000 0.00376 0.00379 1.59575 A15 1.75429 0.00109 0.00000 0.00439 0.00453 1.75881 A16 2.08330 -0.00012 0.00000 0.00313 0.00314 2.08643 A17 2.08605 -0.00021 0.00000 -0.00202 -0.00198 2.08407 A18 2.00517 0.00000 0.00000 -0.00442 -0.00445 2.00072 A19 2.11850 0.00161 0.00000 0.01014 0.00990 2.12840 A20 2.06034 -0.00119 0.00000 -0.01398 -0.01397 2.04637 A21 2.05615 -0.00072 0.00000 -0.00318 -0.00321 2.05294 A22 2.08090 -0.00059 0.00000 -0.00275 -0.00275 2.07815 A23 2.08997 0.00019 0.00000 -0.00100 -0.00100 2.08897 A24 2.00540 0.00007 0.00000 -0.00414 -0.00420 2.00119 A25 1.80112 -0.00010 0.00000 0.00000 -0.00040 1.80072 A26 1.75886 0.00087 0.00000 0.00426 0.00441 1.76327 A27 1.58582 -0.00008 0.00000 0.00942 0.00957 1.59538 A28 1.78761 0.00062 0.00000 0.00693 0.00652 1.79414 A29 1.60400 -0.00048 0.00000 0.00335 0.00347 1.60747 A30 1.74901 0.00045 0.00000 0.00556 0.00574 1.75475 D1 3.06330 -0.00019 0.00000 0.02881 0.02871 3.09201 D2 0.26948 0.00071 0.00000 0.03941 0.03937 0.30886 D3 -0.59054 -0.00087 0.00000 0.01371 0.01376 -0.57679 D4 2.89883 0.00004 0.00000 0.02431 0.02442 2.92324 D5 -1.17601 0.00110 0.00000 0.01616 0.01631 -1.15970 D6 -3.09311 0.00015 0.00000 0.00176 0.00188 -3.09124 D7 0.55101 0.00104 0.00000 0.01556 0.01560 0.56661 D8 1.61802 0.00018 0.00000 0.00523 0.00529 1.62332 D9 -0.29908 -0.00077 0.00000 -0.00917 -0.00914 -0.30822 D10 -2.93814 0.00012 0.00000 0.00463 0.00459 -2.93356 D11 0.05318 -0.00010 0.00000 -0.02950 -0.02951 0.02367 D12 2.15709 -0.00034 0.00000 -0.02538 -0.02542 2.13168 D13 -2.10853 -0.00031 0.00000 -0.02860 -0.02862 -2.13715 D14 2.22582 -0.00010 0.00000 -0.02706 -0.02702 2.19880 D15 -1.95345 -0.00034 0.00000 -0.02295 -0.02293 -1.97639 D16 0.06410 -0.00030 0.00000 -0.02616 -0.02613 0.03797 D17 -2.03847 -0.00005 0.00000 -0.02819 -0.02816 -2.06664 D18 0.06544 -0.00029 0.00000 -0.02407 -0.02408 0.04137 D19 2.08300 -0.00025 0.00000 -0.02729 -0.02728 2.05572 D20 1.13089 -0.00131 0.00000 0.00517 0.00507 1.13596 D21 -1.67493 -0.00010 0.00000 0.02961 0.02953 -1.64540 D22 -0.59520 -0.00081 0.00000 0.00041 0.00042 -0.59479 D23 2.88216 0.00041 0.00000 0.02485 0.02488 2.90704 D24 3.05476 -0.00008 0.00000 0.00884 0.00878 3.06354 D25 0.24894 0.00114 0.00000 0.03329 0.03323 0.28218 D26 0.55516 0.00102 0.00000 0.03885 0.03885 0.59401 D27 -3.09091 0.00033 0.00000 0.02039 0.02054 -3.07037 D28 -2.92143 -0.00028 0.00000 0.01245 0.01233 -2.90910 D29 -0.28432 -0.00097 0.00000 -0.00600 -0.00598 -0.29029 D30 1.12807 -0.00099 0.00000 0.02119 0.02113 1.14920 D31 -1.66574 -0.00009 0.00000 0.03179 0.03179 -1.63395 D32 0.05106 -0.00063 0.00000 -0.05088 -0.05087 0.00019 D33 -2.05210 0.00001 0.00000 -0.05011 -0.05011 -2.10220 D34 2.21131 -0.00001 0.00000 -0.04729 -0.04729 2.16402 D35 -2.12135 -0.00046 0.00000 -0.05805 -0.05802 -2.17937 D36 2.05868 0.00018 0.00000 -0.05729 -0.05726 2.00142 D37 0.03891 0.00015 0.00000 -0.05446 -0.05444 -0.01554 D38 2.14614 -0.00054 0.00000 -0.06026 -0.06027 2.08587 D39 0.04299 0.00010 0.00000 -0.05950 -0.05951 -0.01653 D40 -1.97679 0.00007 0.00000 -0.05668 -0.05670 -2.03348 D41 -1.17856 0.00140 0.00000 0.03155 0.03167 -1.14688 D42 1.62804 0.00010 0.00000 0.00516 0.00515 1.63319 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.083997 0.001800 NO RMS Displacement 0.026571 0.001200 NO Predicted change in Energy=-1.526399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875939 1.027271 3.331264 2 6 0 0.443191 1.270100 2.995727 3 6 0 1.149654 0.378465 2.211081 4 6 0 1.294556 -1.351096 3.459431 5 6 0 0.603098 -0.971950 4.593174 6 6 0 -0.751718 -0.710175 4.568902 7 1 0 -1.401705 1.703441 3.978672 8 1 0 1.001426 1.958764 3.606789 9 1 0 1.176722 -0.559571 5.405538 10 1 0 -1.380612 -1.275325 3.906633 11 1 0 -1.240741 -0.354513 5.456449 12 1 0 -1.494589 0.510017 2.621626 13 1 0 2.186657 0.553738 1.994941 14 1 0 0.619253 -0.175687 1.458905 15 1 0 0.806887 -1.958733 2.720061 16 1 0 2.360298 -1.474647 3.508339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382626 0.000000 3 C 2.403910 1.381944 0.000000 4 C 3.222438 2.794729 2.137933 0.000000 5 C 2.788701 2.757571 2.792260 1.381028 0.000000 6 C 2.136796 2.797173 3.218644 2.414320 1.380088 7 H 1.073673 2.134856 3.374814 4.107265 3.399200 8 H 2.113786 1.076699 2.113603 3.326080 3.117804 9 H 3.321761 3.113351 3.329444 2.104216 1.076585 10 H 2.426457 3.261165 3.465856 2.713348 2.120962 11 H 2.561020 3.395608 4.096787 3.377720 2.127491 12 H 1.074182 2.114869 2.679155 3.456152 3.237827 13 H 3.374831 2.134108 1.073691 2.563000 3.403851 14 H 2.681125 2.117337 1.074327 2.416553 3.233874 15 H 3.481622 3.260924 2.416412 1.074110 2.126928 16 H 4.094408 3.386990 2.565651 1.073993 2.125399 6 7 8 9 10 6 C 0.000000 7 H 2.568344 0.000000 8 H 3.335027 2.445102 0.000000 9 H 2.107492 3.715569 3.099715 0.000000 10 H 1.074012 2.979711 4.027821 3.049422 0.000000 11 H 1.073955 2.538683 3.714809 2.426679 1.808145 12 H 2.415079 1.809548 3.049509 4.003759 2.202653 13 H 4.105703 4.258326 2.444775 3.727143 4.441334 14 H 3.440540 3.736926 3.052105 4.004254 3.346645 15 H 2.721462 4.457970 4.021307 3.050609 2.580727 16 H 3.375478 4.947132 3.693851 2.416108 3.767330 11 12 13 14 15 11 H 0.000000 12 H 2.974572 0.000000 13 H 4.955201 3.734463 0.000000 14 H 4.412700 2.508074 1.810014 0.000000 15 H 3.775463 3.376567 2.956701 2.192026 0.000000 16 H 4.244681 4.425528 2.536705 2.986422 1.807984 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 -1.070602 1.201244 0.176691 2 6 0 -1.379589 -0.004536 -0.425203 3 6 0 -1.066229 -1.202635 0.188096 4 6 0 1.071651 -1.206005 0.173468 5 6 0 1.377948 0.005049 -0.415403 6 6 0 1.066169 1.208284 0.184314 7 1 0 -1.277230 2.125682 -0.328770 8 1 0 -1.549358 -0.009658 -1.488421 9 1 0 1.550297 0.006819 -1.478101 10 1 0 1.101485 1.282213 1.255197 11 1 0 1.261444 2.127825 -0.335005 12 1 0 -1.101018 1.257281 1.248979 13 1 0 -1.268814 -2.132589 -0.308853 14 1 0 -1.085811 -1.250717 1.261167 15 1 0 1.105620 -1.298482 1.243051 16 1 0 1.267305 -2.116772 -0.361027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368613 3.7815309 2.3948800 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 229.1321422922 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) = -231.602618905 A.U. after 14 cycles Convg = 0.8698D-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 0.001326674 -0.000283636 0.000094125 2 6 -0.001745221 0.000661525 -0.003529166 3 6 0.000175453 0.001003556 0.001672501 4 6 0.000921735 0.000755874 0.000507175 5 6 0.000871954 -0.004242293 0.000838109 6 6 -0.000450428 0.001460670 0.000634322 7 1 0.000445214 0.000172489 0.000208540 8 1 -0.000228569 -0.000436861 -0.000428520 9 1 -0.000439414 0.000615788 -0.000296523 10 1 0.000063204 0.000126449 -0.000505639 11 1 0.000130257 -0.000567004 0.000269838 12 1 -0.000657130 0.000411614 0.000094674 13 1 -0.000020118 0.000419988 0.000180165 14 1 0.000343198 0.000466555 -0.000382632 15 1 -0.000686789 -0.000019985 0.000546589 16 1 -0.000050019 -0.000544729 0.000096442 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242293 RMS 0.001019862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001983471 RMS 0.000520408 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 19 23 24 25 27 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 --- -0.20953 0.00275 0.01261 0.01591 0.01779 Eigenvalues --- 0.01917 0.02278 0.02546 0.03115 0.04145 Eigenvalues --- 0.04296 0.05112 0.05213 0.05600 0.06012 Eigenvalues --- 0.06205 0.06614 0.07064 0.07349 0.07824 Eigenvalues --- 0.07954 0.09547 0.09958 0.11244 0.15157 Eigenvalues --- 0.17920 0.19183 0.26151 0.31007 0.35107 Eigenvalues --- 0.37102 0.37301 0.37575 0.37782 0.38250 Eigenvalues --- 0.38598 0.38646 0.39074 0.39099 0.40973 Eigenvalues --- 0.42105 0.477051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56319 -0.54999 -0.25537 -0.24863 0.23431 R4 D27 D29 D25 D9 1 0.22973 0.10911 0.10551 0.10384 -0.10148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06202 -0.24863 -0.00068 -0.20953 2 R2 -0.00534 0.00267 -0.00025 0.00275 3 R3 -0.00586 0.00323 -0.00032 0.01261 4 R4 -0.04574 0.22973 0.00047 0.01591 5 R5 -0.00689 -0.00416 -0.00019 0.01779 6 R6 0.58955 -0.54999 -0.00023 0.01917 7 R7 -0.00947 -0.00257 0.00052 0.02278 8 R8 -0.00890 -0.00366 -0.00015 0.02546 9 R9 -0.04661 0.23431 -0.00049 0.03115 10 R10 -0.00890 -0.00315 0.00037 0.04145 11 R11 -0.00946 -0.00273 -0.00001 0.04296 12 R12 0.06238 -0.25537 -0.00040 0.05112 13 R13 -0.00690 0.00130 0.00000 0.05213 14 R14 -0.00587 0.00328 -0.00031 0.05600 15 R15 -0.00533 0.00209 0.00004 0.06012 16 R16 -0.57887 0.56319 0.00028 0.06205 17 A1 -0.04750 0.03007 -0.00032 0.06614 18 A2 -0.01836 0.02938 0.00082 0.07064 19 A3 -0.01149 -0.00721 0.00015 0.07349 20 A4 -0.01391 0.00526 0.00034 0.07824 21 A5 0.00459 -0.00318 -0.00038 0.07954 22 A6 0.00887 -0.00701 0.00022 0.09547 23 A7 -0.10271 0.08651 -0.00043 0.09958 24 A8 0.03420 -0.03442 -0.00033 0.11244 25 A9 0.01103 -0.03777 -0.00010 0.15157 26 A10 -0.03642 -0.00024 0.00014 0.17920 27 A11 -0.00932 0.04075 -0.00155 0.19183 28 A12 0.03046 0.00911 0.00025 0.26151 29 A13 -0.10324 0.08940 0.00254 0.31007 30 A14 -0.00757 0.01891 0.00024 0.35107 31 A15 -0.03756 0.00702 -0.00006 0.37102 32 A16 0.01123 -0.03177 0.00022 0.37301 33 A17 0.03404 -0.03100 -0.00035 0.37575 34 A18 0.03027 0.00466 -0.00016 0.37782 35 A19 -0.01281 0.00653 -0.00063 0.38250 36 A20 0.00800 -0.00239 0.00043 0.38598 37 A21 0.00430 -0.00510 0.00072 0.38646 38 A22 -0.01813 0.03858 0.00009 0.39074 39 A23 -0.04696 0.03523 0.00067 0.39099 40 A24 -0.01139 -0.01031 -0.00126 0.40973 41 A25 0.11682 -0.08242 -0.00053 0.42105 42 A26 0.03972 -0.00140 -0.00280 0.47705 43 A27 -0.00758 -0.01813 0.000001000.00000 44 A28 0.11742 -0.09378 0.000001000.00000 45 A29 -0.00958 -0.01753 0.000001000.00000 46 A30 0.04107 -0.01366 0.000001000.00000 47 D1 0.15985 -0.09912 0.000001000.00000 48 D2 0.15934 -0.08229 0.000001000.00000 49 D3 -0.00383 0.00712 0.000001000.00000 50 D4 -0.00434 0.02395 0.000001000.00000 51 D5 0.06373 -0.04046 0.000001000.00000 52 D6 0.16599 -0.08541 0.000001000.00000 53 D7 -0.00406 0.04646 0.000001000.00000 54 D8 0.06337 -0.05652 0.000001000.00000 55 D9 0.16564 -0.10148 0.000001000.00000 56 D10 -0.00441 0.03039 0.000001000.00000 57 D11 0.00030 0.00514 0.000001000.00000 58 D12 -0.00724 -0.00775 0.000001000.00000 59 D13 0.01765 0.00206 0.000001000.00000 60 D14 -0.01688 0.00078 0.000001000.00000 61 D15 -0.02443 -0.01211 0.000001000.00000 62 D16 0.00047 -0.00230 0.000001000.00000 63 D17 0.00799 0.01903 0.000001000.00000 64 D18 0.00044 0.00614 0.000001000.00000 65 D19 0.02534 0.01595 0.000001000.00000 66 D20 -0.06399 0.04372 0.000001000.00000 67 D21 -0.06351 0.04785 0.000001000.00000 68 D22 0.00450 -0.02322 0.000001000.00000 69 D23 0.00499 -0.01909 0.000001000.00000 70 D24 -0.16581 0.09971 0.000001000.00000 71 D25 -0.16533 0.10384 0.000001000.00000 72 D26 0.00508 -0.02150 0.000001000.00000 73 D27 -0.15914 0.10911 0.000001000.00000 74 D28 0.00530 -0.02510 0.000001000.00000 75 D29 -0.15892 0.10551 0.000001000.00000 76 D30 0.04921 -0.05274 0.000001000.00000 77 D31 0.04871 -0.03591 0.000001000.00000 78 D32 0.00129 0.00504 0.000001000.00000 79 D33 0.00220 -0.01358 0.000001000.00000 80 D34 0.01070 0.00269 0.000001000.00000 81 D35 -0.00988 0.00551 0.000001000.00000 82 D36 -0.00897 -0.01311 0.000001000.00000 83 D37 -0.00048 0.00316 0.000001000.00000 84 D38 -0.00116 0.01721 0.000001000.00000 85 D39 -0.00025 -0.00141 0.000001000.00000 86 D40 0.00824 0.01486 0.000001000.00000 87 D41 -0.04843 0.04333 0.000001000.00000 88 D42 -0.04821 0.03973 0.000001000.00000 RFO step: Lambda0=2.235095579D-06 Lambda=-1.54747096D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01230968 RMS(Int)= 0.00008363 Iteration 2 RMS(Cart)= 0.00009056 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61278 -0.00077 0.00000 -0.00314 -0.00314 2.60964 R2 2.02895 0.00002 0.00000 0.00000 0.00000 2.02894 R3 2.02991 0.00012 0.00000 0.00019 0.00019 2.03010 R4 2.61150 -0.00131 0.00000 -0.00154 -0.00154 2.60996 R5 2.03467 -0.00064 0.00000 -0.00049 -0.00049 2.03418 R6 4.04011 0.00198 0.00000 -0.00349 -0.00348 4.03663 R7 2.02898 0.00001 0.00000 0.00009 0.00009 2.02907 R8 2.03018 -0.00014 0.00000 -0.00025 -0.00025 2.02993 R9 2.60976 -0.00050 0.00000 0.00055 0.00055 2.61031 R10 2.02977 -0.00005 0.00000 0.00000 0.00000 2.02977 R11 2.02955 0.00002 0.00000 0.00009 0.00009 2.02964 R12 2.60799 0.00073 0.00000 0.00574 0.00574 2.61373 R13 2.03445 -0.00022 0.00000 0.00078 0.00078 2.03523 R14 2.02959 0.00021 0.00000 0.00029 0.00029 2.02988 R15 2.02948 -0.00002 0.00000 0.00045 0.00045 2.02993 R16 4.03796 0.00121 0.00000 -0.00057 -0.00058 4.03738 A1 2.09778 -0.00036 0.00000 0.00227 0.00228 2.10006 A2 2.06431 0.00025 0.00000 0.00445 0.00446 2.06877 A3 2.00378 -0.00004 0.00000 -0.00255 -0.00259 2.00119 A4 2.10855 0.00079 0.00000 -0.00004 -0.00006 2.10849 A5 2.05925 -0.00036 0.00000 0.00200 0.00200 2.06125 A6 2.05994 -0.00062 0.00000 -0.00025 -0.00025 2.05969 A7 1.79782 0.00046 0.00000 0.00507 0.00502 1.80284 A8 2.09753 -0.00010 0.00000 -0.00110 -0.00114 2.09640 A9 2.06911 -0.00024 0.00000 -0.00294 -0.00295 2.06616 A10 1.75600 0.00030 0.00000 0.00544 0.00545 1.76145 A11 1.59579 -0.00016 0.00000 0.00123 0.00126 1.59705 A12 2.00435 0.00003 0.00000 -0.00196 -0.00198 2.00237 A13 1.79601 0.00019 0.00000 0.00595 0.00591 1.80193 A14 1.59575 -0.00027 0.00000 0.00983 0.00989 1.60564 A15 1.75881 0.00064 0.00000 -0.00032 -0.00030 1.75851 A16 2.08643 -0.00028 0.00000 -0.00910 -0.00916 2.07727 A17 2.08407 -0.00020 0.00000 0.00004 0.00002 2.08409 A18 2.00072 0.00021 0.00000 0.00133 0.00128 2.00200 A19 2.12840 0.00027 0.00000 -0.00173 -0.00178 2.12662 A20 2.04637 0.00016 0.00000 0.00836 0.00836 2.05473 A21 2.05294 -0.00069 0.00000 -0.00819 -0.00816 2.04477 A22 2.07815 0.00018 0.00000 0.00869 0.00869 2.08684 A23 2.08897 -0.00048 0.00000 -0.01343 -0.01348 2.07548 A24 2.00119 0.00016 0.00000 0.00121 0.00126 2.00246 A25 1.80072 0.00039 0.00000 0.00382 0.00376 1.80448 A26 1.76327 0.00020 0.00000 -0.00678 -0.00674 1.75653 A27 1.59538 -0.00032 0.00000 -0.00586 -0.00587 1.58951 A28 1.79414 0.00040 0.00000 0.00558 0.00553 1.79966 A29 1.60747 -0.00081 0.00000 -0.01413 -0.01410 1.59338 A30 1.75475 0.00070 0.00000 0.01607 0.01617 1.77093 D1 3.09201 -0.00053 0.00000 -0.00399 -0.00401 3.08800 D2 0.30886 0.00019 0.00000 -0.00927 -0.00928 0.29958 D3 -0.57679 -0.00083 0.00000 0.00395 0.00394 -0.57284 D4 2.92324 -0.00011 0.00000 -0.00134 -0.00133 2.92191 D5 -1.15970 0.00091 0.00000 0.01414 0.01415 -1.14556 D6 -3.09124 0.00027 0.00000 0.00427 0.00430 -3.08694 D7 0.56661 0.00092 0.00000 0.01763 0.01762 0.58424 D8 1.62332 0.00024 0.00000 0.01987 0.01986 1.64318 D9 -0.30822 -0.00041 0.00000 0.01001 0.01001 -0.29821 D10 -2.93356 0.00025 0.00000 0.02336 0.02334 -2.91022 D11 0.02367 -0.00027 0.00000 -0.01522 -0.01523 0.00844 D12 2.13168 -0.00061 0.00000 -0.02092 -0.02091 2.11077 D13 -2.13715 -0.00038 0.00000 -0.01741 -0.01741 -2.15456 D14 2.19880 -0.00009 0.00000 -0.01223 -0.01224 2.18656 D15 -1.97639 -0.00043 0.00000 -0.01793 -0.01791 -1.99430 D16 0.03797 -0.00020 0.00000 -0.01442 -0.01441 0.02356 D17 -2.06664 -0.00006 0.00000 -0.01332 -0.01334 -2.07997 D18 0.04137 -0.00040 0.00000 -0.01902 -0.01901 0.02235 D19 2.05572 -0.00017 0.00000 -0.01551 -0.01551 2.04021 D20 1.13596 -0.00115 0.00000 -0.00532 -0.00535 1.13061 D21 -1.64540 -0.00021 0.00000 0.00116 0.00116 -1.64424 D22 -0.59479 -0.00085 0.00000 -0.01775 -0.01772 -0.61251 D23 2.90704 0.00010 0.00000 -0.01127 -0.01121 2.89583 D24 3.06354 -0.00032 0.00000 -0.00161 -0.00164 3.06190 D25 0.28218 0.00062 0.00000 0.00487 0.00487 0.28705 D26 0.59401 0.00043 0.00000 0.01021 0.01020 0.60420 D27 -3.07037 0.00018 0.00000 0.00316 0.00321 -3.06715 D28 -2.90910 -0.00035 0.00000 0.00695 0.00695 -2.90216 D29 -0.29029 -0.00060 0.00000 -0.00010 -0.00004 -0.29033 D30 1.14920 -0.00090 0.00000 0.00068 0.00064 1.14985 D31 -1.63395 -0.00017 0.00000 -0.00460 -0.00463 -1.63858 D32 0.00019 0.00009 0.00000 -0.01661 -0.01664 -0.01645 D33 -2.10220 0.00007 0.00000 -0.02260 -0.02261 -2.12482 D34 2.16402 -0.00001 0.00000 -0.02276 -0.02271 2.14132 D35 -2.17937 0.00024 0.00000 -0.01779 -0.01781 -2.19718 D36 2.00142 0.00022 0.00000 -0.02378 -0.02378 1.97764 D37 -0.01554 0.00014 0.00000 -0.02394 -0.02388 -0.03941 D38 2.08587 0.00033 0.00000 -0.01302 -0.01307 2.07280 D39 -0.01653 0.00030 0.00000 -0.01901 -0.01904 -0.03557 D40 -2.03348 0.00023 0.00000 -0.01917 -0.01914 -2.05262 D41 -1.14688 0.00110 0.00000 0.02082 0.02081 -1.12608 D42 1.63319 0.00032 0.00000 0.01756 0.01756 1.65075 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.034160 0.001800 NO RMS Displacement 0.012300 0.001200 NO Predicted change in Energy=-7.725362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875768 1.022558 3.323483 2 6 0 0.441017 1.273389 2.991491 3 6 0 1.156717 0.383076 2.215193 4 6 0 1.290953 -1.351607 3.454446 5 6 0 0.605193 -0.979908 4.594452 6 6 0 -0.750238 -0.705288 4.573835 7 1 0 -1.409965 1.695124 3.967732 8 1 0 0.991824 1.973363 3.595953 9 1 0 1.176209 -0.575884 5.413368 10 1 0 -1.393227 -1.258757 3.914994 11 1 0 -1.222665 -0.353584 5.472172 12 1 0 -1.490604 0.493193 2.619330 13 1 0 2.194104 0.564115 2.005508 14 1 0 0.633720 -0.166147 1.454456 15 1 0 0.793312 -1.959481 2.721951 16 1 0 2.355856 -1.484067 3.499167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380962 0.000000 3 C 2.401716 1.381132 0.000000 4 C 3.216907 2.797735 2.136093 0.000000 5 C 2.796154 2.770160 2.796923 1.381318 0.000000 6 C 2.136491 2.799655 3.222454 2.416034 1.383125 7 H 1.073671 2.134722 3.373532 4.103778 3.407262 8 H 2.113331 1.076441 2.112510 3.341395 3.141384 9 H 3.336652 3.134614 3.338908 2.110044 1.076995 10 H 2.412893 3.260227 3.476659 2.724986 2.129109 11 H 2.575067 3.401273 4.100249 3.374247 2.122202 12 H 1.074283 2.116216 2.680254 3.440605 3.234733 13 H 3.372142 2.132733 1.073739 2.566143 3.407532 14 H 2.680455 2.114682 1.074195 2.416036 3.243855 15 H 3.469903 3.263160 2.424137 1.074108 2.121606 16 H 4.093584 3.395277 2.563736 1.074041 2.125711 6 7 8 9 10 6 C 0.000000 7 H 2.562144 0.000000 8 H 3.341587 2.446268 0.000000 9 H 2.105412 3.733046 3.136185 0.000000 10 H 1.074167 2.954400 4.029498 3.051793 0.000000 11 H 1.074194 2.548652 3.720059 2.409869 1.809208 12 H 2.409272 1.808129 3.050761 4.007676 2.181183 13 H 4.108143 4.256621 2.441510 3.734865 4.453981 14 H 3.454930 3.735979 3.048237 4.016860 3.369950 15 H 2.717540 4.445508 4.033676 3.050357 2.587532 16 H 3.377755 4.950577 3.718033 2.424980 3.778797 11 12 13 14 15 11 H 0.000000 12 H 2.987898 0.000000 13 H 4.953205 3.736158 0.000000 14 H 4.429824 2.510859 1.808796 0.000000 15 H 3.769189 3.352971 2.973893 2.201831 0.000000 16 H 4.239877 4.413494 2.540123 2.980522 1.808764 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 1.051953 -1.214000 0.182407 2 6 0 1.384148 -0.018553 -0.423901 3 6 0 1.085814 1.187475 0.179436 4 6 0 -1.050012 1.221207 0.180405 5 6 0 -1.385725 0.019719 -0.412692 6 6 0 -1.084443 -1.194580 0.177005 7 1 0 1.243024 -2.145846 -0.315511 8 1 0 1.566785 -0.021621 -1.484730 9 1 0 -1.569121 0.018751 -1.473956 10 1 0 -1.112228 -1.285618 1.246947 11 1 0 -1.304882 -2.100210 -0.356972 12 1 0 1.068863 -1.267344 1.255231 13 1 0 1.303661 2.110333 -0.324340 14 1 0 1.115375 1.243081 1.251783 15 1 0 -1.085672 1.301775 1.250893 16 1 0 -1.236213 2.139094 -0.345309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409023 3.7701013 2.3895349 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 229.0216972653 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) = -231.602660757 A.U. after 14 cycles Convg = 0.7931D-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 -0.000328925 -0.000022359 0.001196325 2 6 -0.001416967 0.001323232 -0.002427456 3 6 0.000604141 -0.000498817 0.000334720 4 6 0.001184296 0.000383107 0.000842436 5 6 -0.002629342 -0.001817640 0.000319378 6 6 0.002204398 0.000011854 0.001739770 7 1 0.000564275 0.000584886 -0.000033184 8 1 -0.000285585 -0.000618658 0.000194186 9 1 0.000198110 0.000334580 -0.001042389 10 1 0.000794838 -0.000430362 -0.000067934 11 1 -0.000831939 0.000022646 -0.000415046 12 1 -0.000156921 0.000651026 -0.000224959 13 1 0.000033141 0.000354075 0.000245750 14 1 0.000402814 -0.000187074 -0.000271870 15 1 -0.000279354 0.000526728 -0.000371628 16 1 -0.000056979 -0.000617223 -0.000018099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629342 RMS 0.000893317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001503194 RMS 0.000444473 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 19 23 24 25 27 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 --- -0.21022 -0.00355 0.01373 0.01578 0.01760 Eigenvalues --- 0.01891 0.02519 0.02584 0.03433 0.04293 Eigenvalues --- 0.04420 0.05162 0.05263 0.05605 0.06010 Eigenvalues --- 0.06192 0.06660 0.07174 0.07369 0.07829 Eigenvalues --- 0.08101 0.09561 0.09977 0.11279 0.15173 Eigenvalues --- 0.17908 0.19144 0.26194 0.30883 0.35115 Eigenvalues --- 0.37102 0.37301 0.37581 0.37787 0.38266 Eigenvalues --- 0.38607 0.38678 0.39075 0.39121 0.40991 Eigenvalues --- 0.42109 0.475981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56144 -0.55078 -0.25426 -0.24873 0.23438 R4 D27 D25 D29 D9 1 0.22954 0.11043 0.10662 0.10383 -0.09930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06180 -0.24873 0.00099 -0.21022 2 R2 -0.00534 0.00265 -0.00045 -0.00355 3 R3 -0.00586 0.00324 -0.00018 0.01373 4 R4 -0.04565 0.22954 -0.00014 0.01578 5 R5 -0.00690 -0.00440 -0.00012 0.01760 6 R6 0.58960 -0.55078 -0.00025 0.01891 7 R7 -0.00947 -0.00252 -0.00025 0.02519 8 R8 -0.00890 -0.00355 0.00030 0.02584 9 R9 -0.04665 0.23438 0.00064 0.03433 10 R10 -0.00890 -0.00304 -0.00004 0.04293 11 R11 -0.00947 -0.00263 -0.00069 0.04420 12 R12 0.06247 -0.25426 -0.00024 0.05162 13 R13 -0.00689 0.00135 -0.00063 0.05263 14 R14 -0.00587 0.00313 0.00014 0.05605 15 R15 -0.00533 0.00228 -0.00009 0.06010 16 R16 -0.57921 0.56144 -0.00013 0.06192 17 A1 -0.04706 0.03183 0.00033 0.06660 18 A2 -0.01773 0.02851 -0.00052 0.07174 19 A3 -0.01101 -0.00857 -0.00047 0.07369 20 A4 -0.01312 0.00368 0.00011 0.07829 21 A5 0.00422 -0.00217 -0.00088 0.08101 22 A6 0.00847 -0.00590 -0.00043 0.09561 23 A7 -0.10232 0.08831 0.00024 0.09977 24 A8 0.03489 -0.03423 0.00052 0.11279 25 A9 0.01184 -0.04024 0.00037 0.15173 26 A10 -0.03650 0.00382 0.00008 0.17908 27 A11 -0.00966 0.03940 -0.00001 0.19144 28 A12 0.03092 0.00732 -0.00091 0.26194 29 A13 -0.10368 0.09051 0.00210 0.30883 30 A14 -0.00757 0.02311 -0.00021 0.35115 31 A15 -0.03780 0.00831 0.00008 0.37102 32 A16 0.01214 -0.03419 -0.00006 0.37301 33 A17 0.03517 -0.03329 0.00021 0.37581 34 A18 0.03101 0.00433 0.00024 0.37787 35 A19 -0.01343 0.00901 0.00037 0.38266 36 A20 0.00817 -0.00272 -0.00020 0.38607 37 A21 0.00472 -0.00819 0.00058 0.38678 38 A22 -0.01778 0.04105 -0.00013 0.39075 39 A23 -0.04843 0.03142 -0.00046 0.39121 40 A24 -0.01142 -0.00976 -0.00177 0.40991 41 A25 0.11697 -0.08057 -0.00022 0.42109 42 A26 0.03948 -0.00204 -0.00179 0.47598 43 A27 -0.00822 -0.02053 0.000001000.00000 44 A28 0.11741 -0.09103 0.000001000.00000 45 A29 -0.01014 -0.02191 0.000001000.00000 46 A30 0.04219 -0.00848 0.000001000.00000 47 D1 0.15982 -0.09640 0.000001000.00000 48 D2 0.15938 -0.08127 0.000001000.00000 49 D3 -0.00425 0.01106 0.000001000.00000 50 D4 -0.00469 0.02619 0.000001000.00000 51 D5 0.06390 -0.03347 0.000001000.00000 52 D6 0.16593 -0.08492 0.000001000.00000 53 D7 -0.00354 0.05167 0.000001000.00000 54 D8 0.06351 -0.04786 0.000001000.00000 55 D9 0.16554 -0.09930 0.000001000.00000 56 D10 -0.00392 0.03729 0.000001000.00000 57 D11 0.00093 -0.00207 0.000001000.00000 58 D12 -0.00717 -0.01476 0.000001000.00000 59 D13 0.01802 -0.00399 0.000001000.00000 60 D14 -0.01686 -0.00294 0.000001000.00000 61 D15 -0.02496 -0.01563 0.000001000.00000 62 D16 0.00023 -0.00486 0.000001000.00000 63 D17 0.00824 0.01395 0.000001000.00000 64 D18 0.00014 0.00126 0.000001000.00000 65 D19 0.02533 0.01203 0.000001000.00000 66 D20 -0.06343 0.04153 0.000001000.00000 67 D21 -0.06291 0.04923 0.000001000.00000 68 D22 0.00414 -0.02921 0.000001000.00000 69 D23 0.00467 -0.02150 0.000001000.00000 70 D24 -0.16557 0.09892 0.000001000.00000 71 D25 -0.16505 0.10662 0.000001000.00000 72 D26 0.00547 -0.01609 0.000001000.00000 73 D27 -0.15818 0.11043 0.000001000.00000 74 D28 0.00567 -0.02269 0.000001000.00000 75 D29 -0.15799 0.10383 0.000001000.00000 76 D30 0.04888 -0.05125 0.000001000.00000 77 D31 0.04844 -0.03612 0.000001000.00000 78 D32 0.00008 -0.00444 0.000001000.00000 79 D33 0.00206 -0.02586 0.000001000.00000 80 D34 0.01104 -0.00963 0.000001000.00000 81 D35 -0.01101 -0.00677 0.000001000.00000 82 D36 -0.00903 -0.02819 0.000001000.00000 83 D37 -0.00005 -0.01196 0.000001000.00000 84 D38 -0.00229 0.00668 0.000001000.00000 85 D39 -0.00030 -0.01474 0.000001000.00000 86 D40 0.00867 0.00149 0.000001000.00000 87 D41 -0.04846 0.05239 0.000001000.00000 88 D42 -0.04826 0.04579 0.000001000.00000 RFO step: Lambda0=4.630885511D-06 Lambda=-3.60951246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09991687 RMS(Int)= 0.00421343 Iteration 2 RMS(Cart)= 0.00532356 RMS(Int)= 0.00129102 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00129101 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60964 -0.00019 0.00000 0.01074 0.01062 2.62026 R2 2.02894 0.00007 0.00000 0.00097 0.00097 2.02992 R3 2.03010 -0.00008 0.00000 0.00134 0.00134 2.03144 R4 2.60996 0.00070 0.00000 0.00546 0.00546 2.61542 R5 2.03418 -0.00044 0.00000 -0.00230 -0.00230 2.03188 R6 4.03663 0.00060 0.00000 0.01071 0.01098 4.04761 R7 2.02907 0.00004 0.00000 0.00116 0.00116 2.03024 R8 2.02993 0.00009 0.00000 -0.00088 -0.00088 2.02905 R9 2.61031 0.00013 0.00000 0.00219 0.00232 2.61263 R10 2.02977 0.00008 0.00000 0.00175 0.00175 2.03152 R11 2.02964 0.00002 0.00000 -0.00063 -0.00063 2.02901 R12 2.61373 -0.00150 0.00000 -0.01716 -0.01717 2.59656 R13 2.03523 -0.00056 0.00000 -0.00157 -0.00157 2.03365 R14 2.02988 -0.00021 0.00000 -0.00203 -0.00203 2.02785 R15 2.02993 0.00003 0.00000 -0.00052 -0.00052 2.02941 R16 4.03738 0.00129 0.00000 -0.01542 -0.01569 4.02169 A1 2.10006 -0.00024 0.00000 -0.00814 -0.00779 2.09227 A2 2.06877 -0.00014 0.00000 -0.03807 -0.03815 2.03062 A3 2.00119 0.00010 0.00000 0.00860 0.00582 2.00700 A4 2.10849 0.00099 0.00000 0.01237 0.01034 2.11883 A5 2.06125 -0.00072 0.00000 -0.01588 -0.01501 2.04624 A6 2.05969 -0.00044 0.00000 0.00124 0.00197 2.06166 A7 1.80284 0.00007 0.00000 0.01189 0.00783 1.81067 A8 2.09640 -0.00022 0.00000 -0.00978 -0.00928 2.08711 A9 2.06616 0.00020 0.00000 0.02823 0.02863 2.09479 A10 1.76145 0.00026 0.00000 -0.00107 0.00100 1.76245 A11 1.59705 -0.00025 0.00000 -0.03171 -0.03070 1.56634 A12 2.00237 -0.00002 0.00000 -0.00825 -0.00872 1.99365 A13 1.80193 -0.00006 0.00000 -0.01042 -0.01397 1.78795 A14 1.60564 -0.00054 0.00000 -0.02681 -0.02592 1.57971 A15 1.75851 0.00048 0.00000 0.00380 0.00574 1.76425 A16 2.07727 0.00021 0.00000 0.01476 0.01445 2.09172 A17 2.08409 -0.00013 0.00000 0.00388 0.00449 2.08859 A18 2.00200 -0.00002 0.00000 -0.00180 -0.00221 1.99979 A19 2.12662 0.00112 0.00000 0.02943 0.02673 2.15334 A20 2.05473 -0.00124 0.00000 -0.05658 -0.05542 1.99931 A21 2.04477 0.00000 0.00000 0.01806 0.01896 2.06373 A22 2.08684 -0.00058 0.00000 -0.01227 -0.01198 2.07487 A23 2.07548 0.00051 0.00000 0.02156 0.02244 2.09792 A24 2.00246 -0.00001 0.00000 -0.01495 -0.01536 1.98710 A25 1.80448 -0.00037 0.00000 -0.01444 -0.01867 1.78581 A26 1.75653 0.00064 0.00000 0.02307 0.02538 1.78191 A27 1.58951 0.00034 0.00000 0.07073 0.07155 1.66106 A28 1.79966 0.00033 0.00000 0.02552 0.02063 1.82030 A29 1.59338 0.00004 0.00000 -0.00060 0.00069 1.59406 A30 1.77093 -0.00029 0.00000 -0.01807 -0.01605 1.75487 D1 3.08800 -0.00021 0.00000 0.08119 0.07935 -3.11583 D2 0.29958 0.00040 0.00000 0.08827 0.08754 0.38711 D3 -0.57284 -0.00077 0.00000 0.00363 0.00382 -0.56902 D4 2.92191 -0.00015 0.00000 0.01071 0.01201 2.93393 D5 -1.14556 0.00064 0.00000 0.07857 0.07988 -1.06567 D6 -3.08694 0.00037 0.00000 0.07609 0.07755 -3.00939 D7 0.58424 0.00045 0.00000 0.05724 0.05735 0.64158 D8 1.64318 -0.00003 0.00000 0.06812 0.06832 1.71149 D9 -0.29821 -0.00030 0.00000 0.06565 0.06599 -0.23222 D10 -2.91022 -0.00022 0.00000 0.04679 0.04578 -2.86443 D11 0.00844 -0.00011 0.00000 -0.13891 -0.13869 -0.13025 D12 2.11077 -0.00006 0.00000 -0.13325 -0.13313 1.97764 D13 -2.15456 -0.00014 0.00000 -0.14070 -0.14054 -2.29510 D14 2.18656 -0.00021 0.00000 -0.14539 -0.14537 2.04118 D15 -1.99430 -0.00016 0.00000 -0.13973 -0.13982 -2.13412 D16 0.02356 -0.00024 0.00000 -0.14718 -0.14723 -0.12367 D17 -2.07997 -0.00026 0.00000 -0.16116 -0.16092 -2.24089 D18 0.02235 -0.00021 0.00000 -0.15550 -0.15536 -0.13300 D19 2.04021 -0.00029 0.00000 -0.16295 -0.16277 1.87744 D20 1.13061 -0.00045 0.00000 0.03823 0.03693 1.16754 D21 -1.64424 -0.00009 0.00000 0.06334 0.06264 -1.58159 D22 -0.61251 0.00016 0.00000 0.07153 0.07170 -0.54081 D23 2.89583 0.00052 0.00000 0.09663 0.09741 2.99324 D24 3.06190 0.00004 0.00000 0.03754 0.03642 3.09832 D25 0.28705 0.00040 0.00000 0.06265 0.06213 0.34918 D26 0.60420 0.00055 0.00000 0.11132 0.11139 0.71560 D27 -3.06715 0.00038 0.00000 0.09527 0.09674 -2.97041 D28 -2.90216 -0.00006 0.00000 0.07147 0.07021 -2.83194 D29 -0.29033 -0.00022 0.00000 0.05542 0.05556 -0.23477 D30 1.14985 -0.00063 0.00000 0.06654 0.06464 1.21449 D31 -1.63858 -0.00002 0.00000 0.07362 0.07283 -1.56575 D32 -0.01645 -0.00014 0.00000 -0.16546 -0.16535 -0.18180 D33 -2.12482 0.00040 0.00000 -0.15674 -0.15658 -2.28140 D34 2.14132 0.00043 0.00000 -0.13903 -0.13912 2.00219 D35 -2.19718 0.00000 0.00000 -0.16051 -0.15983 -2.35701 D36 1.97764 0.00054 0.00000 -0.15179 -0.15106 1.82658 D37 -0.03941 0.00057 0.00000 -0.13409 -0.13360 -0.17302 D38 2.07280 -0.00025 0.00000 -0.18718 -0.18784 1.88495 D39 -0.03557 0.00029 0.00000 -0.17846 -0.17907 -0.21464 D40 -2.05262 0.00033 0.00000 -0.16076 -0.16161 -2.21423 D41 -1.12608 0.00049 0.00000 0.10043 0.10211 -1.02397 D42 1.65075 -0.00012 0.00000 0.06058 0.06092 1.71167 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.319237 0.001800 NO RMS Displacement 0.099655 0.001200 NO Predicted change in Energy=-1.419051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912826 0.966488 3.287084 2 6 0 0.409341 1.271549 3.001731 3 6 0 1.201024 0.417881 2.253400 4 6 0 1.243406 -1.383263 3.411779 5 6 0 0.609778 -1.001275 4.579694 6 6 0 -0.720547 -0.663176 4.642223 7 1 0 -1.512033 1.657830 3.849995 8 1 0 0.897213 1.988588 3.637295 9 1 0 1.267926 -0.622275 5.342143 10 1 0 -1.429656 -1.243693 4.083927 11 1 0 -1.125198 -0.225002 5.535283 12 1 0 -1.445759 0.408035 2.538939 13 1 0 2.251169 0.620750 2.152016 14 1 0 0.776050 -0.126545 1.431276 15 1 0 0.690900 -1.899234 2.647441 16 1 0 2.295651 -1.596562 3.423306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386584 0.000000 3 C 2.416161 1.384020 0.000000 4 C 3.191585 2.812798 2.141905 0.000000 5 C 2.803793 2.774143 2.788408 1.382543 0.000000 6 C 2.128186 2.776873 3.250783 2.426856 1.374040 7 H 1.074185 2.135520 3.383381 4.127073 3.479279 8 H 2.107979 1.075223 2.115322 3.397071 3.148018 9 H 3.391624 3.130697 3.259867 2.075093 1.076164 10 H 2.405612 3.298409 3.610005 2.759805 2.112781 11 H 2.553262 3.318638 4.073740 3.385428 2.127414 12 H 1.074992 2.097911 2.662159 3.346970 3.221190 13 H 3.379168 2.130231 1.074355 2.572675 3.349440 14 H 2.736978 2.134356 1.073728 2.391684 3.271901 15 H 3.345660 3.202915 2.405102 1.075035 2.132256 16 H 4.108784 3.458606 2.573882 1.073708 2.129265 6 7 8 9 10 6 C 0.000000 7 H 2.577042 0.000000 8 H 3.264794 2.441129 0.000000 9 H 2.108456 3.892757 3.140150 0.000000 10 H 1.073093 2.912103 4.007673 3.040760 0.000000 11 H 1.073916 2.556343 3.548589 2.433552 1.799128 12 H 2.469256 1.812525 3.032169 4.035291 2.261736 13 H 4.084200 4.256802 2.431097 3.562132 4.555974 14 H 3.583010 3.777503 3.058593 3.972729 3.626254 15 H 2.738462 4.353362 4.017155 3.037269 2.643858 16 H 3.384438 5.027086 3.854183 2.384825 3.799849 11 12 13 14 15 11 H 0.000000 12 H 3.079215 0.000000 13 H 4.854033 3.723202 0.000000 14 H 4.524082 2.539514 1.803855 0.000000 15 H 3.800118 3.146518 3.005029 2.151449 0.000000 16 H 4.247803 4.335743 2.556292 2.904879 1.807983 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 1.033628 -1.209783 0.254736 2 6 0 1.381320 -0.048784 -0.418915 3 6 0 1.094991 1.200807 0.102671 4 6 0 -1.042023 1.214638 0.246673 5 6 0 -1.391288 0.039800 -0.393012 6 6 0 -1.088801 -1.207227 0.098323 7 1 0 1.288842 -2.166688 -0.161284 8 1 0 1.559715 -0.127931 -1.476277 9 1 0 -1.568732 0.141601 -1.449552 10 1 0 -1.191629 -1.388507 1.150983 11 1 0 -1.242158 -2.079180 -0.509522 12 1 0 1.051717 -1.161933 1.328510 13 1 0 1.265479 2.076923 -0.495320 14 1 0 1.162596 1.369617 1.160888 15 1 0 -0.979162 1.241404 1.319534 16 1 0 -1.273637 2.157990 -0.210811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5185416 3.7799552 2.3850696 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 228.9301763829 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) = -231.600887751 A.U. after 13 cycles Convg = 0.5097D-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 0.005847270 0.001199802 -0.004626693 2 6 0.000081912 -0.001471301 -0.003184307 3 6 0.000123443 0.003257409 0.002360516 4 6 -0.005992042 -0.002112333 0.002490054 5 6 0.018127093 -0.002088681 -0.001748011 6 6 -0.013051718 0.004003382 -0.005274626 7 1 0.000403969 -0.001784361 0.002069737 8 1 0.001561289 -0.000264207 0.000320891 9 1 -0.002376661 0.001107709 0.003011621 10 1 -0.000927337 0.000421094 -0.002276268 11 1 0.001677384 -0.002107634 0.001820424 12 1 -0.003029925 -0.002224993 0.002911977 13 1 -0.000447133 0.001478047 -0.000585204 14 1 -0.001754835 0.001001297 0.000553887 15 1 -0.000446350 -0.001513135 0.002185956 16 1 0.000203641 0.001097906 -0.000029954 ------------------------------------------------------------------- Cartesian Forces: Max 0.018127093 RMS 0.003988355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009584350 RMS 0.002003608 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 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 --- -0.20908 0.00153 0.01431 0.01600 0.01773 Eigenvalues --- 0.01895 0.02572 0.02589 0.03559 0.04290 Eigenvalues --- 0.04510 0.05160 0.05377 0.05617 0.06010 Eigenvalues --- 0.06187 0.06662 0.07195 0.07405 0.07838 Eigenvalues --- 0.08254 0.09583 0.10011 0.11312 0.15184 Eigenvalues --- 0.17795 0.19250 0.26291 0.30700 0.35115 Eigenvalues --- 0.37103 0.37302 0.37581 0.37790 0.38257 Eigenvalues --- 0.38610 0.38690 0.39073 0.39131 0.40951 Eigenvalues --- 0.42151 0.475411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56260 -0.55116 -0.25190 -0.24843 0.23307 R4 D9 D27 D25 D29 1 0.22800 -0.10423 0.10396 0.10267 0.10054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06018 -0.24843 -0.00745 -0.20908 2 R2 -0.00531 0.00254 0.00096 0.00153 3 R3 -0.00582 0.00325 -0.00187 0.01431 4 R4 -0.04694 0.22800 0.00128 0.01600 5 R5 -0.00689 -0.00425 -0.00119 0.01773 6 R6 0.59255 -0.55116 -0.00105 0.01895 7 R7 -0.00940 -0.00261 0.00129 0.02572 8 R8 -0.00885 -0.00349 0.00210 0.02589 9 R9 -0.04479 0.23307 -0.00310 0.03559 10 R10 -0.00883 -0.00325 0.00099 0.04290 11 R11 -0.00941 -0.00259 0.00354 0.04510 12 R12 0.06452 -0.25190 0.00035 0.05160 13 R13 -0.00688 0.00162 0.00455 0.05377 14 R14 -0.00585 0.00353 -0.00107 0.05617 15 R15 -0.00531 0.00234 -0.00017 0.06010 16 R16 -0.57767 0.56260 0.00051 0.06187 17 A1 -0.05304 0.03640 -0.00125 0.06662 18 A2 -0.02103 0.03420 0.00229 0.07195 19 A3 -0.01548 -0.00598 0.00217 0.07405 20 A4 -0.00384 -0.00570 -0.00088 0.07838 21 A5 0.00008 0.00340 0.00596 0.08254 22 A6 0.00358 -0.00232 0.00306 0.09583 23 A7 -0.10362 0.08532 -0.00372 0.10011 24 A8 0.03132 -0.03052 -0.00480 0.11312 25 A9 0.01316 -0.04325 0.00277 0.15184 26 A10 -0.03583 0.00496 0.00061 0.17795 27 A11 -0.00720 0.04101 -0.00454 0.19250 28 A12 0.02939 0.00924 0.00610 0.26291 29 A13 -0.10350 0.09252 -0.00219 0.30700 30 A14 -0.00414 0.02199 0.00204 0.35115 31 A15 -0.03982 0.00894 -0.00063 0.37103 32 A16 0.00580 -0.03029 0.00060 0.37302 33 A17 0.03686 -0.03539 -0.00152 0.37581 34 A18 0.02945 0.00602 -0.00106 0.37790 35 A19 -0.02249 0.01498 -0.00230 0.38257 36 A20 0.01169 -0.00052 0.00064 0.38610 37 A21 0.01037 -0.01546 -0.00381 0.38690 38 A22 -0.02173 0.04488 0.00013 0.39073 39 A23 -0.04636 0.02766 0.00348 0.39131 40 A24 -0.01133 -0.00859 0.00526 0.40951 41 A25 0.11552 -0.07908 0.00171 0.42151 42 A26 0.04328 -0.00612 -0.00124 0.47541 43 A27 -0.00577 -0.02723 0.000001000.00000 44 A28 0.11732 -0.09230 0.000001000.00000 45 A29 -0.00916 -0.02208 0.000001000.00000 46 A30 0.04011 -0.00636 0.000001000.00000 47 D1 0.15907 -0.10033 0.000001000.00000 48 D2 0.15884 -0.08572 0.000001000.00000 49 D3 -0.00204 0.01040 0.000001000.00000 50 D4 -0.00226 0.02501 0.000001000.00000 51 D5 0.06325 -0.03904 0.000001000.00000 52 D6 0.16586 -0.09062 0.000001000.00000 53 D7 -0.00502 0.04870 0.000001000.00000 54 D8 0.06277 -0.05265 0.000001000.00000 55 D9 0.16538 -0.10423 0.000001000.00000 56 D10 -0.00550 0.03509 0.000001000.00000 57 D11 0.00620 0.00137 0.000001000.00000 58 D12 -0.00356 -0.01106 0.000001000.00000 59 D13 0.02163 0.00087 0.000001000.00000 60 D14 -0.01630 0.00413 0.000001000.00000 61 D15 -0.02606 -0.00830 0.000001000.00000 62 D16 -0.00087 0.00363 0.000001000.00000 63 D17 0.00920 0.02267 0.000001000.00000 64 D18 -0.00056 0.01023 0.000001000.00000 65 D19 0.02463 0.02217 0.000001000.00000 66 D20 -0.05723 0.03692 0.000001000.00000 67 D21 -0.05907 0.04355 0.000001000.00000 68 D22 0.00907 -0.03656 0.000001000.00000 69 D23 0.00722 -0.02993 0.000001000.00000 70 D24 -0.16143 0.09603 0.000001000.00000 71 D25 -0.16328 0.10267 0.000001000.00000 72 D26 0.00353 -0.02339 0.000001000.00000 73 D27 -0.16108 0.10396 0.000001000.00000 74 D28 0.00535 -0.02680 0.000001000.00000 75 D29 -0.15926 0.10054 0.000001000.00000 76 D30 0.04828 -0.05379 0.000001000.00000 77 D31 0.04806 -0.03917 0.000001000.00000 78 D32 -0.00770 0.01018 0.000001000.00000 79 D33 -0.00275 -0.01376 0.000001000.00000 80 D34 0.00638 0.00049 0.000001000.00000 81 D35 -0.01460 0.00508 0.000001000.00000 82 D36 -0.00965 -0.01886 0.000001000.00000 83 D37 -0.00052 -0.00461 0.000001000.00000 84 D38 -0.00590 0.02041 0.000001000.00000 85 D39 -0.00095 -0.00353 0.000001000.00000 86 D40 0.00818 0.01072 0.000001000.00000 87 D41 -0.04860 0.04283 0.000001000.00000 88 D42 -0.04679 0.03942 0.000001000.00000 RFO step: Lambda0=2.652002200D-04 Lambda=-3.22391727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04189634 RMS(Int)= 0.00111381 Iteration 2 RMS(Cart)= 0.00113008 RMS(Int)= 0.00053461 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00053461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62026 -0.00097 0.00000 -0.01636 -0.01650 2.60376 R2 2.02992 -0.00029 0.00000 -0.00107 -0.00107 2.02885 R3 2.03144 0.00063 0.00000 -0.00120 -0.00120 2.03024 R4 2.61542 -0.00545 0.00000 -0.00002 0.00004 2.61545 R5 2.03188 0.00072 0.00000 0.00286 0.00286 2.03474 R6 4.04761 0.00371 0.00000 -0.00293 -0.00276 4.04485 R7 2.03024 -0.00010 0.00000 -0.00018 -0.00018 2.03006 R8 2.02905 -0.00024 0.00000 0.00046 0.00046 2.02951 R9 2.61263 -0.00499 0.00000 -0.00568 -0.00567 2.60696 R10 2.03152 -0.00060 0.00000 -0.00115 -0.00115 2.03037 R11 2.02901 -0.00002 0.00000 0.00002 0.00002 2.02903 R12 2.59656 0.00958 0.00000 0.02116 0.02122 2.61778 R13 2.03365 0.00107 0.00000 0.00113 0.00113 2.03479 R14 2.02785 0.00157 0.00000 0.00240 0.00240 2.03025 R15 2.02941 0.00002 0.00000 0.00085 0.00085 2.03026 R16 4.02169 -0.00286 0.00000 0.01658 0.01643 4.03812 A1 2.09227 0.00024 0.00000 0.01499 0.01433 2.10660 A2 2.03062 0.00168 0.00000 0.04313 0.04237 2.07299 A3 2.00700 -0.00030 0.00000 -0.00355 -0.00723 1.99978 A4 2.11883 -0.00196 0.00000 -0.00447 -0.00481 2.11402 A5 2.04624 0.00228 0.00000 0.01419 0.01431 2.06055 A6 2.06166 -0.00046 0.00000 -0.00965 -0.00951 2.05215 A7 1.81067 0.00038 0.00000 -0.00530 -0.00576 1.80491 A8 2.08711 -0.00014 0.00000 -0.01357 -0.01371 2.07340 A9 2.09479 -0.00140 0.00000 -0.01603 -0.01604 2.07875 A10 1.76245 0.00075 0.00000 0.02480 0.02515 1.78760 A11 1.56634 0.00043 0.00000 0.02079 0.02083 1.58717 A12 1.99365 0.00079 0.00000 0.01129 0.01061 2.00425 A13 1.78795 0.00103 0.00000 0.01355 0.01309 1.80104 A14 1.57971 0.00106 0.00000 0.02408 0.02454 1.60426 A15 1.76425 -0.00087 0.00000 -0.01177 -0.01159 1.75266 A16 2.09172 -0.00107 0.00000 -0.02439 -0.02475 2.06697 A17 2.08859 0.00003 0.00000 0.00892 0.00905 2.09764 A18 1.99979 0.00045 0.00000 0.00252 0.00244 2.00223 A19 2.15334 -0.00432 0.00000 -0.02769 -0.02815 2.12519 A20 1.99931 0.00631 0.00000 0.05452 0.05470 2.05401 A21 2.06373 -0.00210 0.00000 -0.02270 -0.02244 2.04129 A22 2.07487 0.00198 0.00000 0.00754 0.00761 2.08248 A23 2.09792 -0.00280 0.00000 -0.02475 -0.02456 2.07336 A24 1.98710 0.00061 0.00000 0.01331 0.01317 2.00027 A25 1.78581 0.00307 0.00000 0.01251 0.01186 1.79768 A26 1.78191 -0.00269 0.00000 -0.04550 -0.04495 1.73696 A27 1.66106 -0.00337 0.00000 -0.06427 -0.06396 1.59710 A28 1.82030 -0.00070 0.00000 -0.00956 -0.01040 1.80990 A29 1.59406 -0.00079 0.00000 -0.00166 -0.00154 1.59253 A30 1.75487 0.00222 0.00000 0.02239 0.02282 1.77769 D1 -3.11583 -0.00154 0.00000 -0.06349 -0.06415 3.10321 D2 0.38711 -0.00108 0.00000 -0.06187 -0.06230 0.32481 D3 -0.56902 0.00119 0.00000 0.03090 0.03135 -0.53767 D4 2.93393 0.00165 0.00000 0.03252 0.03319 2.96712 D5 -1.06567 -0.00010 0.00000 -0.02883 -0.02853 -1.09421 D6 -3.00939 -0.00124 0.00000 -0.04947 -0.04913 -3.05852 D7 0.64158 0.00020 0.00000 -0.01239 -0.01238 0.62921 D8 1.71149 -0.00002 0.00000 -0.02572 -0.02562 1.68587 D9 -0.23222 -0.00116 0.00000 -0.04635 -0.04623 -0.27845 D10 -2.86443 0.00027 0.00000 -0.00927 -0.00947 -2.87390 D11 -0.13025 -0.00033 0.00000 0.03893 0.03898 -0.09127 D12 1.97764 -0.00101 0.00000 0.02194 0.02213 1.99977 D13 -2.29510 -0.00041 0.00000 0.02863 0.02872 -2.26638 D14 2.04118 -0.00001 0.00000 0.03244 0.03227 2.07345 D15 -2.13412 -0.00069 0.00000 0.01545 0.01542 -2.11870 D16 -0.12367 -0.00009 0.00000 0.02214 0.02201 -0.10166 D17 -2.24089 0.00095 0.00000 0.05046 0.05060 -2.19030 D18 -0.13300 0.00027 0.00000 0.03347 0.03375 -0.09926 D19 1.87744 0.00087 0.00000 0.04016 0.04034 1.91778 D20 1.16754 -0.00041 0.00000 -0.00266 -0.00287 1.16468 D21 -1.58159 0.00017 0.00000 -0.01078 -0.01087 -1.59247 D22 -0.54081 -0.00197 0.00000 -0.03226 -0.03204 -0.57285 D23 2.99324 -0.00139 0.00000 -0.04037 -0.04005 2.95319 D24 3.09832 -0.00076 0.00000 -0.00382 -0.00394 3.09438 D25 0.34918 -0.00018 0.00000 -0.01194 -0.01195 0.33723 D26 0.71560 -0.00163 0.00000 -0.05070 -0.05066 0.66494 D27 -2.97041 -0.00185 0.00000 -0.05446 -0.05418 -3.02459 D28 -2.83194 -0.00051 0.00000 -0.02633 -0.02650 -2.85845 D29 -0.23477 -0.00074 0.00000 -0.03009 -0.03002 -0.26479 D30 1.21449 -0.00048 0.00000 -0.02273 -0.02314 1.19136 D31 -1.56575 -0.00002 0.00000 -0.02111 -0.02129 -1.58704 D32 -0.18180 0.00184 0.00000 0.06848 0.06857 -0.11324 D33 -2.28140 0.00013 0.00000 0.06279 0.06288 -2.21852 D34 2.00219 -0.00057 0.00000 0.04705 0.04704 2.04923 D35 -2.35701 0.00142 0.00000 0.06561 0.06649 -2.29053 D36 1.82658 -0.00028 0.00000 0.05991 0.06080 1.88738 D37 -0.17302 -0.00098 0.00000 0.04418 0.04496 -0.12806 D38 1.88495 0.00327 0.00000 0.09731 0.09650 1.98145 D39 -0.21464 0.00157 0.00000 0.09161 0.09081 -0.12383 D40 -2.21423 0.00086 0.00000 0.07588 0.07497 -2.13926 D41 -1.02397 -0.00097 0.00000 -0.04562 -0.04515 -1.06912 D42 1.71167 0.00015 0.00000 -0.02124 -0.02100 1.69067 Item Value Threshold Converged? Maximum Force 0.009584 0.000450 NO RMS Force 0.002004 0.000300 NO Maximum Displacement 0.146302 0.001800 NO RMS Displacement 0.042009 0.001200 NO Predicted change in Energy=-1.642541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889050 0.992171 3.287689 2 6 0 0.426493 1.275205 2.991525 3 6 0 1.192585 0.405520 2.235009 4 6 0 1.255908 -1.368824 3.430495 5 6 0 0.614731 -0.989247 4.591511 6 6 0 -0.735112 -0.678589 4.610989 7 1 0 -1.466790 1.654460 3.904333 8 1 0 0.945385 1.982498 3.615906 9 1 0 1.218609 -0.591979 5.389589 10 1 0 -1.415176 -1.249877 4.006508 11 1 0 -1.162476 -0.284596 5.514535 12 1 0 -1.465471 0.418894 2.585313 13 1 0 2.234396 0.624670 2.091351 14 1 0 0.729560 -0.132714 1.429202 15 1 0 0.700762 -1.925445 2.698117 16 1 0 2.312084 -1.562047 3.435460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377851 0.000000 3 C 2.405306 1.384039 0.000000 4 C 3.193045 2.805622 2.140442 0.000000 5 C 2.808438 2.779052 2.798640 1.379545 0.000000 6 C 2.136880 2.790932 3.246011 2.415399 1.385267 7 H 1.073620 2.135784 3.379167 4.096078 3.434259 8 H 2.110361 1.076738 2.110650 3.370780 3.145219 9 H 3.371904 3.140786 3.308633 2.107825 1.076763 10 H 2.412528 3.286028 3.560753 2.735074 2.128540 11 H 2.581422 3.365024 4.096079 3.371551 2.122963 12 H 1.074356 2.116082 2.681073 3.363952 3.214799 13 H 3.364847 2.121796 1.074260 2.593215 3.388044 14 H 2.709103 2.124838 1.073971 2.410432 3.278266 15 H 3.374549 3.225751 2.426882 1.074426 2.113955 16 H 4.097941 3.435481 2.562358 1.073717 2.132032 6 7 8 9 10 6 C 0.000000 7 H 2.545159 0.000000 8 H 3.300855 2.451405 0.000000 9 H 2.104934 3.803136 3.138237 0.000000 10 H 1.074363 2.906593 4.021575 3.046731 0.000000 11 H 1.074367 2.538759 3.631471 2.404093 1.808251 12 H 2.416870 1.807329 3.052737 4.011249 2.192515 13 H 4.106706 4.248076 2.414439 3.659294 4.527817 14 H 3.544998 3.760880 3.049980 4.016809 3.534183 15 H 2.697307 4.355337 4.021715 3.048002 2.577882 16 H 3.383456 4.984541 3.803186 2.440356 3.783651 11 12 13 14 15 11 H 0.000000 12 H 3.027713 0.000000 13 H 4.907514 3.738362 0.000000 14 H 4.504754 2.541461 1.810138 0.000000 15 H 3.754497 3.193935 3.036986 2.196556 0.000000 16 H 4.245822 4.349345 2.567956 2.927874 1.808892 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 0.987371 -1.252347 0.227337 2 6 0 1.382583 -0.101856 -0.419697 3 6 0 1.150314 1.145580 0.133040 4 6 0 -0.985206 1.258522 0.224090 5 6 0 -1.388976 0.101870 -0.410157 6 6 0 -1.144866 -1.149791 0.130880 7 1 0 1.139451 -2.214685 -0.223704 8 1 0 1.557423 -0.152160 -1.480953 9 1 0 -1.566326 0.148879 -1.471173 10 1 0 -1.222976 -1.287930 1.193458 11 1 0 -1.381563 -2.020667 -0.452057 12 1 0 0.966706 -1.260502 1.301463 13 1 0 1.403835 2.019759 -0.437549 14 1 0 1.219723 1.266214 1.197955 15 1 0 -0.974518 1.275806 1.298324 16 1 0 -1.149078 2.213414 -0.238723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5406722 3.7604683 2.3862760 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 228.9225193806 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) = -231.602306228 A.U. after 13 cycles Convg = 0.3847D-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 -0.002572914 -0.001198362 0.003326993 2 6 0.001436448 -0.000632152 -0.003354483 3 6 -0.000008625 0.002021041 0.001432947 4 6 0.000539735 -0.000670545 -0.000497419 5 6 -0.002581658 0.001881383 0.001208173 6 6 0.002103217 -0.001628129 0.000576077 7 1 0.000848544 0.001044044 -0.000203943 8 1 -0.000839135 -0.000269836 -0.000033495 9 1 0.000679694 -0.000251829 -0.000663620 10 1 0.000452229 0.000608480 -0.000747610 11 1 -0.000715925 -0.000460404 -0.000213167 12 1 0.000077512 0.001027609 -0.000823088 13 1 0.000240162 -0.001367824 -0.000390219 14 1 -0.000103466 -0.000104893 0.000247608 15 1 0.000363075 -0.000215767 -0.000326765 16 1 0.000081107 0.000217184 0.000462011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354483 RMS 0.001198889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001330764 RMS 0.000481461 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 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 --- -0.20936 -0.00011 0.01361 0.01628 0.01768 Eigenvalues --- 0.01890 0.02576 0.02974 0.03701 0.04314 Eigenvalues --- 0.04725 0.05163 0.05580 0.05725 0.06023 Eigenvalues --- 0.06189 0.06661 0.07249 0.07456 0.07829 Eigenvalues --- 0.08321 0.09696 0.10225 0.11459 0.15197 Eigenvalues --- 0.17862 0.19284 0.26295 0.30873 0.35155 Eigenvalues --- 0.37106 0.37302 0.37589 0.37792 0.38279 Eigenvalues --- 0.38611 0.38719 0.39075 0.39158 0.41187 Eigenvalues --- 0.42266 0.475831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56241 -0.55108 -0.25119 -0.24900 0.23342 R4 D25 D9 D27 D1 1 0.22736 0.10290 -0.10277 0.10276 -0.10263 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06127 -0.24900 0.00009 -0.20936 2 R2 -0.00535 0.00255 0.00181 -0.00011 3 R3 -0.00587 0.00324 0.00036 0.01361 4 R4 -0.04646 0.22736 -0.00009 0.01628 5 R5 -0.00690 -0.00445 -0.00013 0.01768 6 R6 0.58953 -0.55108 -0.00013 0.01890 7 R7 -0.00948 -0.00263 0.00009 0.02576 8 R8 -0.00892 -0.00353 -0.00126 0.02974 9 R9 -0.04593 0.23342 0.00066 0.03701 10 R10 -0.00891 -0.00318 -0.00043 0.04314 11 R11 -0.00949 -0.00256 0.00088 0.04725 12 R12 0.06283 -0.25119 -0.00010 0.05163 13 R13 -0.00690 0.00159 0.00008 0.05580 14 R14 -0.00587 0.00343 0.00130 0.05725 15 R15 -0.00533 0.00232 0.00046 0.06023 16 R16 -0.57970 0.56241 0.00003 0.06189 17 A1 -0.04649 0.03230 -0.00031 0.06661 18 A2 -0.01553 0.02991 0.00044 0.07249 19 A3 -0.01036 -0.01001 0.00058 0.07456 20 A4 -0.00737 -0.00232 -0.00022 0.07829 21 A5 0.00157 0.00093 -0.00030 0.08321 22 A6 0.00528 -0.00328 -0.00073 0.09696 23 A7 -0.10186 0.08625 0.00127 0.10225 24 A8 0.03506 -0.03323 0.00100 0.11459 25 A9 0.01367 -0.04377 -0.00105 0.15197 26 A10 -0.03744 0.00521 0.00018 0.17862 27 A11 -0.00979 0.04141 0.00057 0.19284 28 A12 0.03161 0.00666 0.00003 0.26295 29 A13 -0.10331 0.09270 0.00099 0.30873 30 A14 -0.00783 0.02541 0.00067 0.35155 31 A15 -0.03770 0.00712 0.00020 0.37106 32 A16 0.01003 -0.03434 -0.00001 0.37302 33 A17 0.03645 -0.03446 0.00018 0.37589 34 A18 0.03071 0.00494 0.00008 0.37792 35 A19 -0.01914 0.01130 0.00028 0.38279 36 A20 0.01075 0.00023 -0.00006 0.38611 37 A21 0.00763 -0.01260 0.00028 0.38719 38 A22 -0.02040 0.04471 -0.00008 0.39075 39 A23 -0.04818 0.02829 -0.00027 0.39158 40 A24 -0.01207 -0.00775 -0.00157 0.41187 41 A25 0.11747 -0.07997 -0.00157 0.42266 42 A26 0.03981 -0.00392 -0.00020 0.47583 43 A27 -0.01004 -0.02468 0.000001000.00000 44 A28 0.11750 -0.09101 0.000001000.00000 45 A29 -0.00938 -0.02398 0.000001000.00000 46 A30 0.04182 -0.00679 0.000001000.00000 47 D1 0.15945 -0.10263 0.000001000.00000 48 D2 0.15991 -0.08753 0.000001000.00000 49 D3 -0.00549 0.01154 0.000001000.00000 50 D4 -0.00504 0.02664 0.000001000.00000 51 D5 0.06594 -0.03841 0.000001000.00000 52 D6 0.16605 -0.08858 0.000001000.00000 53 D7 -0.00235 0.04831 0.000001000.00000 54 D8 0.06476 -0.05260 0.000001000.00000 55 D9 0.16487 -0.10277 0.000001000.00000 56 D10 -0.00353 0.03412 0.000001000.00000 57 D11 0.00375 0.00337 0.000001000.00000 58 D12 -0.00592 -0.00902 0.000001000.00000 59 D13 0.01910 0.00252 0.000001000.00000 60 D14 -0.01705 0.00547 0.000001000.00000 61 D15 -0.02672 -0.00692 0.000001000.00000 62 D16 -0.00170 0.00462 0.000001000.00000 63 D17 0.00844 0.02343 0.000001000.00000 64 D18 -0.00124 0.01104 0.000001000.00000 65 D19 0.02378 0.02258 0.000001000.00000 66 D20 -0.06199 0.03844 0.000001000.00000 67 D21 -0.06167 0.04442 0.000001000.00000 68 D22 0.00477 -0.03489 0.000001000.00000 69 D23 0.00509 -0.02891 0.000001000.00000 70 D24 -0.16523 0.09692 0.000001000.00000 71 D25 -0.16491 0.10290 0.000001000.00000 72 D26 0.00541 -0.02382 0.000001000.00000 73 D27 -0.15779 0.10276 0.000001000.00000 74 D28 0.00580 -0.02714 0.000001000.00000 75 D29 -0.15739 0.09945 0.000001000.00000 76 D30 0.04727 -0.05552 0.000001000.00000 77 D31 0.04773 -0.04042 0.000001000.00000 78 D32 -0.00574 0.01016 0.000001000.00000 79 D33 -0.00161 -0.01395 0.000001000.00000 80 D34 0.00790 0.00070 0.000001000.00000 81 D35 -0.01372 0.00567 0.000001000.00000 82 D36 -0.00959 -0.01844 0.000001000.00000 83 D37 -0.00008 -0.00379 0.000001000.00000 84 D38 -0.00548 0.02118 0.000001000.00000 85 D39 -0.00134 -0.00292 0.000001000.00000 86 D40 0.00817 0.01173 0.000001000.00000 87 D41 -0.04804 0.04513 0.000001000.00000 88 D42 -0.04765 0.04182 0.000001000.00000 RFO step: Lambda0=4.136267159D-08 Lambda=-1.95844792D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12080322 RMS(Int)= 0.00844391 Iteration 2 RMS(Cart)= 0.00958062 RMS(Int)= 0.00193469 Iteration 3 RMS(Cart)= 0.00005448 RMS(Int)= 0.00193412 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00193412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60376 0.00133 0.00000 0.02252 0.02257 2.62633 R2 2.02885 0.00007 0.00000 0.00074 0.00074 2.02959 R3 2.03024 -0.00005 0.00000 -0.00046 -0.00046 2.02978 R4 2.61545 -0.00072 0.00000 -0.01622 -0.01662 2.59884 R5 2.03474 -0.00060 0.00000 -0.00119 -0.00119 2.03355 R6 4.04485 -0.00014 0.00000 -0.01675 -0.01652 4.02833 R7 2.03006 0.00001 0.00000 -0.00209 -0.00209 2.02797 R8 2.02951 -0.00009 0.00000 0.00033 0.00033 2.02984 R9 2.60696 0.00063 0.00000 0.00947 0.00993 2.61689 R10 2.03037 0.00015 0.00000 -0.00022 -0.00022 2.03015 R11 2.02903 0.00004 0.00000 0.00075 0.00075 2.02978 R12 2.61778 -0.00132 0.00000 -0.01853 -0.01872 2.59906 R13 2.03479 -0.00020 0.00000 0.00070 0.00070 2.03548 R14 2.03025 -0.00019 0.00000 -0.00181 -0.00181 2.02844 R15 2.03026 -0.00006 0.00000 -0.00147 -0.00147 2.02879 R16 4.03812 0.00050 0.00000 0.00098 0.00080 4.03892 A1 2.10660 -0.00020 0.00000 -0.03226 -0.03225 2.07434 A2 2.07299 -0.00064 0.00000 -0.01122 -0.01072 2.06227 A3 1.99978 0.00030 0.00000 0.01259 0.01073 2.01051 A4 2.11402 0.00098 0.00000 0.00311 0.00007 2.11409 A5 2.06055 -0.00112 0.00000 -0.01828 -0.01709 2.04346 A6 2.05215 0.00006 0.00000 0.01992 0.02104 2.07319 A7 1.80491 0.00005 0.00000 -0.00412 -0.01019 1.79472 A8 2.07340 0.00073 0.00000 0.05151 0.05135 2.12475 A9 2.07875 -0.00008 0.00000 -0.01013 -0.01028 2.06847 A10 1.78760 -0.00063 0.00000 -0.08093 -0.07680 1.71079 A11 1.58717 -0.00021 0.00000 0.01612 0.01772 1.60489 A12 2.00425 -0.00028 0.00000 -0.00745 -0.00858 1.99567 A13 1.80104 -0.00015 0.00000 0.00104 -0.00463 1.79641 A14 1.60426 -0.00002 0.00000 0.00042 0.00132 1.60557 A15 1.75266 0.00018 0.00000 0.00411 0.00725 1.75991 A16 2.06697 0.00017 0.00000 0.01561 0.01613 2.08311 A17 2.09764 -0.00015 0.00000 -0.01772 -0.01691 2.08072 A18 2.00223 -0.00001 0.00000 0.00017 -0.00023 2.00200 A19 2.12519 0.00049 0.00000 -0.00361 -0.00771 2.11748 A20 2.05401 -0.00104 0.00000 -0.00919 -0.00799 2.04602 A21 2.04129 0.00063 0.00000 0.02973 0.03095 2.07224 A22 2.08248 0.00022 0.00000 0.00232 0.00186 2.08434 A23 2.07336 -0.00002 0.00000 0.02069 0.02184 2.09520 A24 2.00027 -0.00003 0.00000 0.00213 0.00115 2.00142 A25 1.79768 -0.00062 0.00000 0.00547 -0.00130 1.79637 A26 1.73696 0.00101 0.00000 0.05022 0.05424 1.79120 A27 1.59710 0.00082 0.00000 0.01184 0.01316 1.61026 A28 1.80990 0.00030 0.00000 -0.01330 -0.02015 1.78975 A29 1.59253 -0.00060 0.00000 -0.01252 -0.01062 1.58191 A30 1.77769 -0.00005 0.00000 -0.02335 -0.01998 1.75771 D1 3.10321 0.00020 0.00000 -0.03269 -0.03567 3.06753 D2 0.32481 0.00048 0.00000 -0.05137 -0.05246 0.27235 D3 -0.53767 -0.00092 0.00000 -0.09828 -0.09847 -0.63614 D4 2.96712 -0.00064 0.00000 -0.11697 -0.11526 2.85186 D5 -1.09421 0.00035 0.00000 -0.10102 -0.09928 -1.19349 D6 -3.05852 0.00075 0.00000 -0.02282 -0.02007 -3.07859 D7 0.62921 0.00011 0.00000 -0.08761 -0.08764 0.54156 D8 1.68587 -0.00016 0.00000 -0.09005 -0.08992 1.59595 D9 -0.27845 0.00024 0.00000 -0.01185 -0.01070 -0.28915 D10 -2.87390 -0.00041 0.00000 -0.07664 -0.07828 -2.95218 D11 -0.09127 -0.00010 0.00000 0.18587 0.18533 0.09406 D12 1.99977 0.00005 0.00000 0.20244 0.20170 2.20147 D13 -2.26638 0.00005 0.00000 0.20321 0.20269 -2.06369 D14 2.07345 0.00046 0.00000 0.20613 0.20640 2.27985 D15 -2.11870 0.00060 0.00000 0.22269 0.22277 -1.89593 D16 -0.10166 0.00061 0.00000 0.22347 0.22376 0.12210 D17 -2.19030 0.00004 0.00000 0.19246 0.19266 -1.99763 D18 -0.09926 0.00019 0.00000 0.20902 0.20903 0.10978 D19 1.91778 0.00019 0.00000 0.20980 0.21002 2.12780 D20 1.16468 0.00008 0.00000 -0.05105 -0.05381 1.11087 D21 -1.59247 -0.00026 0.00000 -0.10722 -0.10800 -1.70047 D22 -0.57285 0.00014 0.00000 -0.05730 -0.05791 -0.63076 D23 2.95319 -0.00021 0.00000 -0.11347 -0.11211 2.84108 D24 3.09438 0.00013 0.00000 -0.05348 -0.05583 3.03855 D25 0.33723 -0.00022 0.00000 -0.10965 -0.11002 0.22721 D26 0.66494 -0.00053 0.00000 -0.15221 -0.15270 0.51224 D27 -3.02459 -0.00020 0.00000 -0.10182 -0.09990 -3.12449 D28 -2.85845 -0.00054 0.00000 -0.10447 -0.10597 -2.96442 D29 -0.26479 -0.00021 0.00000 -0.05408 -0.05317 -0.31796 D30 1.19136 -0.00052 0.00000 -0.08461 -0.08714 1.10421 D31 -1.58704 -0.00025 0.00000 -0.10330 -0.10393 -1.69097 D32 -0.11324 0.00059 0.00000 0.20722 0.20647 0.09323 D33 -2.21852 0.00049 0.00000 0.21076 0.21066 -2.00786 D34 2.04923 0.00067 0.00000 0.21450 0.21416 2.26339 D35 -2.29053 0.00063 0.00000 0.22040 0.22007 -2.07046 D36 1.88738 0.00053 0.00000 0.22394 0.22426 2.11163 D37 -0.12806 0.00071 0.00000 0.22769 0.22776 0.09970 D38 1.98145 0.00005 0.00000 0.19979 0.19883 2.18029 D39 -0.12383 -0.00005 0.00000 0.20333 0.20303 0.07920 D40 -2.13926 0.00013 0.00000 0.20707 0.20652 -1.93274 D41 -1.06912 -0.00007 0.00000 -0.12992 -0.12846 -1.19758 D42 1.69067 -0.00007 0.00000 -0.08218 -0.08173 1.60895 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.368499 0.001800 NO RMS Displacement 0.125339 0.001200 NO Predicted change in Energy=-2.032209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873427 1.048702 3.362288 2 6 0 0.447682 1.262384 2.987404 3 6 0 1.117529 0.358125 2.196887 4 6 0 1.322851 -1.331578 3.480196 5 6 0 0.600202 -0.958865 4.601147 6 6 0 -0.755023 -0.733646 4.535868 7 1 0 -1.339701 1.742981 4.036132 8 1 0 1.018935 1.955913 3.579602 9 1 0 1.153202 -0.552499 5.431370 10 1 0 -1.343434 -1.263991 3.811506 11 1 0 -1.292431 -0.430159 5.414326 12 1 0 -1.533791 0.587685 2.651584 13 1 0 2.153893 0.484362 1.948539 14 1 0 0.556021 -0.209584 1.478416 15 1 0 0.871602 -1.983858 2.755597 16 1 0 2.392328 -1.405875 3.546670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389794 0.000000 3 C 2.408104 1.375245 0.000000 4 C 3.240876 2.781620 2.131698 0.000000 5 C 2.781489 2.749796 2.789724 1.384799 0.000000 6 C 2.137305 2.797924 3.188926 2.406144 1.375362 7 H 1.074011 2.127332 3.367288 4.105017 3.373787 8 H 2.109808 1.076109 2.115313 3.303005 3.116861 9 H 3.309406 3.124825 3.360415 2.107801 1.077131 10 H 2.402343 3.204655 3.360743 2.687640 2.119989 11 H 2.563875 3.432586 4.096488 3.375369 2.126699 12 H 1.074113 2.119959 2.699805 3.539855 3.278192 13 H 3.388485 2.143762 1.073155 2.516792 3.396055 14 H 2.678728 2.110799 1.074144 2.419509 3.211670 15 H 3.551003 3.282001 2.420232 1.074308 2.128455 16 H 4.089512 3.348737 2.561001 1.074114 2.126842 6 7 8 9 10 6 C 0.000000 7 H 2.593311 0.000000 8 H 3.360818 2.411830 0.000000 9 H 2.115671 3.664762 3.120769 0.000000 10 H 1.073402 3.015352 4.000293 3.059962 0.000000 11 H 1.073592 2.573750 3.794992 2.448750 1.807458 12 H 2.429593 1.813658 3.041328 4.030777 2.193253 13 H 4.079167 4.259972 2.472642 3.769161 4.331129 14 H 3.367713 3.734727 3.052646 4.012488 3.187948 15 H 2.716303 4.518734 4.027714 3.047597 2.557251 16 H 3.366931 4.907434 3.631654 2.411592 3.747824 11 12 13 14 15 11 H 0.000000 12 H 2.954151 0.000000 13 H 4.972441 3.755524 0.000000 14 H 4.353942 2.525722 1.804375 0.000000 15 H 3.763755 3.522721 2.896156 2.208808 0.000000 16 H 4.244715 4.493314 2.486739 3.013439 1.808997 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 1.160221 -1.133649 0.138303 2 6 0 1.371018 0.120005 -0.423342 3 6 0 0.967288 1.265248 0.222197 4 6 0 -1.158564 1.130531 0.140096 5 6 0 -1.368425 -0.118376 -0.420135 6 6 0 -0.971209 -1.266841 0.223967 7 1 0 1.427482 -2.006573 -0.427447 8 1 0 1.548145 0.158115 -1.484089 9 1 0 -1.556591 -0.157794 -1.479971 10 1 0 -0.938887 -1.285535 1.296720 11 1 0 -1.129968 -2.223658 -0.236356 12 1 0 1.251783 -1.233635 1.203825 13 1 0 1.073422 2.233939 -0.227287 14 1 0 0.961986 1.273703 1.296294 15 1 0 -1.244786 1.251663 1.204065 16 1 0 -1.394559 2.008271 -0.432267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5419666 3.7914399 2.4033206 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 229.3103690020 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) = -231.601749076 A.U. after 14 cycles Convg = 0.8223D-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 0.007949710 0.002915196 -0.003439358 2 6 -0.008893052 0.005361343 -0.000029415 3 6 0.003040270 -0.004785606 -0.000799461 4 6 -0.000578814 0.001586716 0.003409447 5 6 0.005768059 -0.010038323 -0.001983628 6 6 -0.004022778 0.005120016 0.001536700 7 1 -0.001058875 -0.000935855 0.000189898 8 1 0.001827203 -0.001595274 -0.000070189 9 1 -0.002269984 0.001426723 -0.000549054 10 1 0.000632064 -0.002489353 0.000734323 11 1 -0.000004375 0.000533588 0.000156873 12 1 -0.001042456 -0.001255720 0.001578855 13 1 -0.000359135 0.003921946 -0.000077194 14 1 -0.000298596 0.000287296 -0.000602223 15 1 -0.000580650 0.001244869 -0.000328529 16 1 -0.000108592 -0.001297561 0.000272955 ------------------------------------------------------------------- Cartesian Forces: Max 0.010038323 RMS 0.003126428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004606793 RMS 0.001279096 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 19 20 23 24 25 26 27 28 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 --- -0.20824 0.00211 0.00390 0.01540 0.01672 Eigenvalues --- 0.01854 0.02562 0.03403 0.03671 0.04439 Eigenvalues --- 0.05011 0.05177 0.05565 0.05961 0.06118 Eigenvalues --- 0.06250 0.06871 0.07217 0.07448 0.07850 Eigenvalues --- 0.08445 0.09773 0.10513 0.11545 0.15266 Eigenvalues --- 0.17968 0.18956 0.26388 0.30450 0.35171 Eigenvalues --- 0.37107 0.37302 0.37588 0.37791 0.38284 Eigenvalues --- 0.38611 0.38723 0.39077 0.39153 0.41264 Eigenvalues --- 0.42515 0.469861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56088 -0.55693 -0.25346 -0.24550 0.23314 R4 D27 D29 D25 A7 1 0.22550 0.10149 0.09924 0.09538 0.09376 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06256 -0.24550 -0.00024 -0.20824 2 R2 -0.00532 0.00265 -0.00053 0.00211 3 R3 -0.00584 0.00362 -0.00158 0.00390 4 R4 -0.04554 0.22550 -0.00024 0.01540 5 R5 -0.00689 -0.00514 -0.00078 0.01672 6 R6 0.59046 -0.55693 0.00032 0.01854 7 R7 -0.00944 -0.00285 -0.00040 0.02562 8 R8 -0.00886 -0.00356 0.00249 0.03403 9 R9 -0.04656 0.23314 -0.00094 0.03671 10 R10 -0.00886 -0.00308 0.00060 0.04439 11 R11 -0.00942 -0.00239 -0.00198 0.05011 12 R12 0.06246 -0.25346 -0.00100 0.05177 13 R13 -0.00687 0.00200 -0.00042 0.05565 14 R14 -0.00585 0.00309 -0.00106 0.05961 15 R15 -0.00532 0.00243 -0.00233 0.06118 16 R16 -0.57743 0.56088 0.00259 0.06250 17 A1 -0.04861 0.02966 -0.00343 0.06871 18 A2 -0.02187 0.02582 -0.00028 0.07217 19 A3 -0.01335 -0.00512 -0.00080 0.07448 20 A4 -0.01902 0.00694 0.00079 0.07850 21 A5 0.00704 -0.00733 -0.00129 0.08445 22 A6 0.01172 -0.00228 0.00066 0.09773 23 A7 -0.10388 0.09376 -0.00516 0.10513 24 A8 0.03179 -0.02287 -0.00248 0.11545 25 A9 0.00880 -0.04177 -0.00190 0.15266 26 A10 -0.03514 -0.00964 -0.00056 0.17968 27 A11 -0.00739 0.04039 -0.00240 0.18956 28 A12 0.02869 0.00710 -0.00111 0.26388 29 A13 -0.10377 0.08965 0.00294 0.30450 30 A14 -0.00758 0.03277 -0.00167 0.35171 31 A15 -0.03729 0.00705 -0.00045 0.37107 32 A16 0.01339 -0.03629 0.00006 0.37302 33 A17 0.03298 -0.03419 0.00052 0.37588 34 A18 0.03099 0.00426 0.00007 0.37791 35 A19 -0.00748 0.00290 -0.00086 0.38284 36 A20 0.00572 0.00052 0.00002 0.38611 37 A21 0.00166 -0.00410 -0.00088 0.38723 38 A22 -0.01411 0.04690 -0.00006 0.39077 39 A23 -0.04764 0.02400 0.00094 0.39153 40 A24 -0.00993 -0.01101 -0.00115 0.41264 41 A25 0.11566 -0.07936 0.00425 0.42515 42 A26 0.04164 0.00486 -0.00467 0.46986 43 A27 -0.00565 -0.01744 0.000001000.00000 44 A28 0.11630 -0.09203 0.000001000.00000 45 A29 -0.00945 -0.03582 0.000001000.00000 46 A30 0.04070 0.00388 0.000001000.00000 47 D1 0.15995 -0.09164 0.000001000.00000 48 D2 0.15824 -0.08258 0.000001000.00000 49 D3 -0.00195 0.00149 0.000001000.00000 50 D4 -0.00366 0.01054 0.000001000.00000 51 D5 0.06078 -0.03559 0.000001000.00000 52 D6 0.16615 -0.08133 0.000001000.00000 53 D7 -0.00625 0.05394 0.000001000.00000 54 D8 0.06148 -0.04572 0.000001000.00000 55 D9 0.16685 -0.09147 0.000001000.00000 56 D10 -0.00556 0.04381 0.000001000.00000 57 D11 -0.00303 0.00977 0.000001000.00000 58 D12 -0.00964 -0.00272 0.000001000.00000 59 D13 0.01558 0.01008 0.000001000.00000 60 D14 -0.01667 0.01272 0.000001000.00000 61 D15 -0.02328 0.00024 0.000001000.00000 62 D16 0.00194 0.01303 0.000001000.00000 63 D17 0.00756 0.02586 0.000001000.00000 64 D18 0.00096 0.01337 0.000001000.00000 65 D19 0.02617 0.02616 0.000001000.00000 66 D20 -0.06344 0.03794 0.000001000.00000 67 D21 -0.06349 0.04102 0.000001000.00000 68 D22 0.00451 -0.04392 0.000001000.00000 69 D23 0.00446 -0.04084 0.000001000.00000 70 D24 -0.16526 0.09230 0.000001000.00000 71 D25 -0.16531 0.09538 0.000001000.00000 72 D26 0.00407 -0.03083 0.000001000.00000 73 D27 -0.16061 0.10149 0.000001000.00000 74 D28 0.00483 -0.03309 0.000001000.00000 75 D29 -0.15985 0.09924 0.000001000.00000 76 D30 0.05164 -0.05693 0.000001000.00000 77 D31 0.04993 -0.04787 0.000001000.00000 78 D32 0.00472 -0.00035 0.000001000.00000 79 D33 0.00514 -0.02619 0.000001000.00000 80 D34 0.01319 -0.00764 0.000001000.00000 81 D35 -0.00824 -0.00166 0.000001000.00000 82 D36 -0.00782 -0.02750 0.000001000.00000 83 D37 0.00024 -0.00895 0.000001000.00000 84 D38 0.00065 0.00760 0.000001000.00000 85 D39 0.00107 -0.01825 0.000001000.00000 86 D40 0.00912 0.00030 0.000001000.00000 87 D41 -0.05027 0.05275 0.000001000.00000 88 D42 -0.04951 0.05049 0.000001000.00000 RFO step: Lambda0=2.868048662D-07 Lambda=-1.77252900D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04073515 RMS(Int)= 0.00089132 Iteration 2 RMS(Cart)= 0.00097731 RMS(Int)= 0.00027697 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00027697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62633 -0.00461 0.00000 -0.01429 -0.01428 2.61205 R2 2.02959 -0.00003 0.00000 -0.00016 -0.00016 2.02942 R3 2.02978 0.00014 0.00000 0.00046 0.00046 2.03024 R4 2.59884 0.00253 0.00000 0.01425 0.01423 2.61306 R5 2.03355 -0.00010 0.00000 0.00039 0.00039 2.03394 R6 4.02833 0.00342 0.00000 0.00378 0.00376 4.03208 R7 2.02797 0.00013 0.00000 0.00126 0.00126 2.02923 R8 2.02984 0.00041 0.00000 0.00086 0.00086 2.03070 R9 2.61689 -0.00241 0.00000 -0.00597 -0.00596 2.61093 R10 2.03015 -0.00029 0.00000 -0.00048 -0.00048 2.02967 R11 2.02978 0.00000 0.00000 0.00029 0.00029 2.03007 R12 2.59906 0.00291 0.00000 0.01221 0.01221 2.61127 R13 2.03548 -0.00105 0.00000 -0.00114 -0.00114 2.03435 R14 2.02844 0.00039 0.00000 0.00171 0.00171 2.03014 R15 2.02879 0.00028 0.00000 0.00097 0.00097 2.02976 R16 4.03892 0.00159 0.00000 -0.01772 -0.01769 4.02123 A1 2.07434 0.00007 0.00000 0.02050 0.02064 2.09499 A2 2.06227 0.00106 0.00000 0.00329 0.00347 2.06575 A3 2.01051 -0.00048 0.00000 -0.01112 -0.01170 1.99881 A4 2.11409 0.00045 0.00000 -0.00537 -0.00555 2.10855 A5 2.04346 0.00161 0.00000 0.02114 0.02110 2.06456 A6 2.07319 -0.00236 0.00000 -0.01906 -0.01895 2.05425 A7 1.79472 0.00021 0.00000 0.01097 0.01057 1.80529 A8 2.12475 -0.00190 0.00000 -0.02640 -0.02722 2.09753 A9 2.06847 0.00004 0.00000 -0.00426 -0.00448 2.06399 A10 1.71079 0.00255 0.00000 0.04858 0.04930 1.76010 A11 1.60489 -0.00030 0.00000 -0.00559 -0.00548 1.59941 A12 1.99567 0.00081 0.00000 0.00642 0.00585 2.00152 A13 1.79641 0.00042 0.00000 0.00839 0.00785 1.80426 A14 1.60557 -0.00144 0.00000 -0.01415 -0.01411 1.59146 A15 1.75991 0.00114 0.00000 0.00935 0.00972 1.76963 A16 2.08311 0.00033 0.00000 0.00526 0.00528 2.08838 A17 2.08072 -0.00053 0.00000 -0.00459 -0.00453 2.07619 A18 2.00200 0.00014 0.00000 -0.00275 -0.00274 1.99926 A19 2.11748 0.00115 0.00000 0.01142 0.01074 2.12822 A20 2.04602 0.00097 0.00000 0.00448 0.00454 2.05057 A21 2.07224 -0.00259 0.00000 -0.02554 -0.02543 2.04680 A22 2.08434 -0.00133 0.00000 -0.00821 -0.00862 2.07572 A23 2.09520 0.00052 0.00000 -0.00830 -0.00826 2.08694 A24 2.00142 0.00023 0.00000 -0.00100 -0.00131 2.00012 A25 1.79637 0.00172 0.00000 0.01823 0.01746 1.81384 A26 1.79120 -0.00081 0.00000 -0.02375 -0.02360 1.76760 A27 1.61026 -0.00224 0.00000 -0.02115 -0.02098 1.58927 A28 1.78975 -0.00018 0.00000 0.01139 0.01068 1.80043 A29 1.58191 0.00114 0.00000 0.02626 0.02659 1.60850 A30 1.75771 0.00023 0.00000 0.00009 0.00041 1.75811 D1 3.06753 -0.00115 0.00000 0.00612 0.00590 3.07343 D2 0.27235 0.00026 0.00000 0.02018 0.02025 0.29260 D3 -0.63614 -0.00007 0.00000 0.02640 0.02636 -0.60978 D4 2.85186 0.00133 0.00000 0.04045 0.04071 2.89257 D5 -1.19349 0.00131 0.00000 0.04305 0.04317 -1.15032 D6 -3.07859 -0.00120 0.00000 -0.01427 -0.01372 -3.09231 D7 0.54156 0.00109 0.00000 0.04153 0.04142 0.58298 D8 1.59595 0.00066 0.00000 0.03656 0.03662 1.63257 D9 -0.28915 -0.00185 0.00000 -0.02076 -0.02027 -0.30942 D10 -2.95218 0.00044 0.00000 0.03504 0.03487 -2.91731 D11 0.09406 -0.00006 0.00000 -0.04658 -0.04671 0.04736 D12 2.20147 -0.00006 0.00000 -0.04369 -0.04394 2.15753 D13 -2.06369 -0.00010 0.00000 -0.04853 -0.04880 -2.11249 D14 2.27985 -0.00108 0.00000 -0.05301 -0.05271 2.22713 D15 -1.89593 -0.00108 0.00000 -0.05012 -0.04994 -1.94587 D16 0.12210 -0.00112 0.00000 -0.05496 -0.05481 0.06729 D17 -1.99763 -0.00005 0.00000 -0.04244 -0.04226 -2.03990 D18 0.10978 -0.00005 0.00000 -0.03955 -0.03950 0.07028 D19 2.12780 -0.00009 0.00000 -0.04439 -0.04436 2.08344 D20 1.11087 -0.00196 0.00000 -0.00320 -0.00365 1.10722 D21 -1.70047 0.00011 0.00000 0.03420 0.03411 -1.66636 D22 -0.63076 -0.00061 0.00000 0.00684 0.00667 -0.62410 D23 2.84108 0.00147 0.00000 0.04423 0.04443 2.88551 D24 3.03855 -0.00051 0.00000 0.01197 0.01162 3.05017 D25 0.22721 0.00157 0.00000 0.04936 0.04938 0.27659 D26 0.51224 0.00237 0.00000 0.09069 0.09040 0.60264 D27 -3.12449 0.00113 0.00000 0.05083 0.05094 -3.07355 D28 -2.96442 0.00093 0.00000 0.05839 0.05821 -2.90621 D29 -0.31796 -0.00032 0.00000 0.01853 0.01875 -0.29921 D30 1.10421 -0.00137 0.00000 0.01313 0.01289 1.11711 D31 -1.69097 0.00004 0.00000 0.02719 0.02724 -1.66372 D32 0.09323 -0.00082 0.00000 -0.06718 -0.06723 0.02600 D33 -2.00786 0.00028 0.00000 -0.06726 -0.06742 -2.07528 D34 2.26339 -0.00023 0.00000 -0.07188 -0.07201 2.19138 D35 -2.07046 -0.00128 0.00000 -0.08753 -0.08725 -2.15771 D36 2.11163 -0.00018 0.00000 -0.08761 -0.08744 2.02419 D37 0.09970 -0.00069 0.00000 -0.09223 -0.09203 0.00766 D38 2.18029 -0.00005 0.00000 -0.06661 -0.06677 2.11352 D39 0.07920 0.00104 0.00000 -0.06669 -0.06696 0.01224 D40 -1.93274 0.00054 0.00000 -0.07130 -0.07155 -2.00429 D41 -1.19758 0.00153 0.00000 0.05516 0.05511 -1.14247 D42 1.60895 0.00008 0.00000 0.02285 0.02291 1.63186 Item Value Threshold Converged? Maximum Force 0.004607 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.134328 0.001800 NO RMS Displacement 0.040599 0.001200 NO Predicted change in Energy=-9.906730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870052 1.032069 3.344233 2 6 0 0.442815 1.274489 2.986187 3 6 0 1.143212 0.370914 2.208331 4 6 0 1.304393 -1.345319 3.465779 5 6 0 0.598762 -0.980678 4.596293 6 6 0 -0.756224 -0.712465 4.557410 7 1 0 -1.382453 1.710823 4.000017 8 1 0 1.011020 1.974355 3.574220 9 1 0 1.158216 -0.576098 5.422272 10 1 0 -1.377531 -1.271684 3.882590 11 1 0 -1.254788 -0.371358 5.445541 12 1 0 -1.505583 0.525949 2.641253 13 1 0 2.176161 0.547336 1.973846 14 1 0 0.603185 -0.186275 1.464908 15 1 0 0.834888 -1.961865 2.722118 16 1 0 2.370420 -1.460098 3.532533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382239 0.000000 3 C 2.404294 1.382774 0.000000 4 C 3.224121 2.799236 2.133686 0.000000 5 C 2.788587 2.775345 2.797426 1.381644 0.000000 6 C 2.127946 2.802575 3.209321 2.416259 1.381824 7 H 1.073925 2.133036 3.374089 4.104212 3.394839 8 H 2.116419 1.076314 2.110486 3.334376 3.153856 9 H 3.319385 3.141812 3.350593 2.107352 1.076529 10 H 2.419636 3.255794 3.443170 2.715119 2.121271 11 H 2.555997 3.411611 4.096450 3.378974 2.127942 12 H 1.074355 2.115549 2.688415 3.475263 3.243513 13 H 3.375254 2.134965 1.073821 2.562808 3.420561 14 H 2.680792 2.115145 1.074600 2.416311 3.230583 15 H 3.501069 3.270694 2.408506 1.074055 2.128618 16 H 4.092311 3.390004 2.571412 1.074264 2.121368 6 7 8 9 10 6 C 0.000000 7 H 2.564210 0.000000 8 H 3.362858 2.445294 0.000000 9 H 2.105152 3.702407 3.153057 0.000000 10 H 1.074305 2.984821 4.041910 3.047044 0.000000 11 H 1.074103 2.537975 3.760065 2.421786 1.807891 12 H 2.401430 1.807021 3.049852 4.005546 2.188332 13 H 4.106188 4.257089 2.440314 3.766955 4.425027 14 H 3.418835 3.737447 3.046940 4.015065 3.308554 15 H 2.731471 4.476412 4.031243 3.052167 2.591881 16 H 3.374201 4.935315 3.693937 2.412884 3.768976 11 12 13 14 15 11 H 0.000000 12 H 2.955011 0.000000 13 H 4.966696 3.741808 0.000000 14 H 4.396789 2.517529 1.808717 0.000000 15 H 3.783317 3.416660 2.941940 2.187918 0.000000 16 H 4.241118 4.445466 2.548928 3.003468 1.807318 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 -1.076387 1.195120 0.162753 2 6 0 -1.389169 -0.018563 -0.420107 3 6 0 -1.052462 -1.208798 0.197982 4 6 0 1.080872 -1.200957 0.160034 5 6 0 1.385908 0.019136 -0.412037 6 6 0 1.051234 1.214876 0.194292 7 1 0 -1.287217 2.111092 -0.356727 8 1 0 -1.581415 -0.041516 -1.478864 9 1 0 1.570621 0.038461 -1.472425 10 1 0 1.075254 1.278498 1.266442 11 1 0 1.250213 2.140441 -0.313087 12 1 0 -1.112823 1.271334 1.233781 13 1 0 -1.259705 -2.145301 -0.284825 14 1 0 -1.063969 -1.245433 1.271896 15 1 0 1.122464 -1.312659 1.227454 16 1 0 1.286598 -2.099803 -0.391145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398634 3.7749966 2.3895320 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 229.0436988096 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) = -231.602644905 A.U. after 14 cycles Convg = 0.7885D-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 -0.000857495 -0.000064296 0.000024947 2 6 0.001061037 -0.000692298 -0.002778927 3 6 -0.000773900 0.001868600 0.000281514 4 6 0.001283443 0.000034696 0.001265886 5 6 -0.000664213 -0.001968319 0.000268218 6 6 0.000195244 0.000364458 0.000612318 7 1 0.000480438 0.000367266 0.000018273 8 1 -0.000580760 -0.000498077 0.000652134 9 1 0.000224176 0.000634430 -0.000657753 10 1 0.000114596 0.000199420 -0.000318574 11 1 0.000078308 -0.000405092 0.000140629 12 1 -0.000237295 0.000203255 0.000084982 13 1 0.000033798 0.000375566 0.000439879 14 1 0.000544716 -0.000183092 -0.000046799 15 1 -0.000907542 0.000242260 0.000513888 16 1 0.000005449 -0.000478777 -0.000500614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778927 RMS 0.000755911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001571931 RMS 0.000369497 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 19 20 23 24 25 26 27 28 29 30 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 --- -0.20726 0.00308 0.01243 0.01595 0.01798 Eigenvalues --- 0.01870 0.02572 0.03384 0.03685 0.04387 Eigenvalues --- 0.05040 0.05171 0.05550 0.05952 0.06095 Eigenvalues --- 0.06254 0.06942 0.07159 0.07462 0.07845 Eigenvalues --- 0.08482 0.09705 0.10609 0.11476 0.15273 Eigenvalues --- 0.17902 0.18783 0.26409 0.29270 0.35182 Eigenvalues --- 0.37107 0.37303 0.37590 0.37792 0.38288 Eigenvalues --- 0.38610 0.38729 0.39076 0.39150 0.40836 Eigenvalues --- 0.42487 0.464421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56573 -0.55671 -0.25299 -0.24490 0.23313 R4 D29 D27 D1 D24 1 0.22301 0.10091 0.09870 -0.09709 0.09280 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06218 -0.24490 -0.00085 -0.20726 2 R2 -0.00533 0.00266 -0.00046 0.00308 3 R3 -0.00585 0.00351 -0.00001 0.01243 4 R4 -0.04536 0.22301 -0.00043 0.01595 5 R5 -0.00690 -0.00505 -0.00047 0.01798 6 R6 0.59026 -0.55671 0.00054 0.01870 7 R7 -0.00945 -0.00287 0.00013 0.02572 8 R8 -0.00888 -0.00381 0.00036 0.03384 9 R9 -0.04665 0.23313 -0.00040 0.03685 10 R10 -0.00889 -0.00306 -0.00025 0.04387 11 R11 -0.00945 -0.00258 0.00019 0.05040 12 R12 0.06220 -0.25299 0.00027 0.05171 13 R13 -0.00689 0.00228 0.00002 0.05550 14 R14 -0.00585 0.00308 -0.00007 0.05952 15 R15 -0.00533 0.00233 -0.00012 0.06095 16 R16 -0.57895 0.56573 -0.00014 0.06254 17 A1 -0.04849 0.02674 0.00042 0.06942 18 A2 -0.01923 0.02698 -0.00022 0.07159 19 A3 -0.01174 -0.00457 -0.00023 0.07462 20 A4 -0.01521 0.00641 0.00001 0.07845 21 A5 0.00552 -0.00835 0.00069 0.08482 22 A6 0.00930 -0.00064 -0.00023 0.09705 23 A7 -0.10295 0.08916 0.00071 0.10609 24 A8 0.03579 -0.02669 -0.00010 0.11476 25 A9 0.01144 -0.04126 -0.00037 0.15273 26 A10 -0.03669 -0.01214 0.00048 0.17902 27 A11 -0.00891 0.04479 0.00019 0.18783 28 A12 0.03106 0.00510 0.00069 0.26409 29 A13 -0.10339 0.09107 0.00197 0.29270 30 A14 -0.00724 0.02997 0.00004 0.35182 31 A15 -0.03789 0.00444 -0.00004 0.37107 32 A16 0.01218 -0.03777 0.00022 0.37303 33 A17 0.03501 -0.03168 0.00010 0.37590 34 A18 0.03076 0.00442 -0.00013 0.37792 35 A19 -0.01128 0.00300 -0.00009 0.38288 36 A20 0.00706 0.00215 -0.00001 0.38610 37 A21 0.00377 -0.00455 -0.00022 0.38729 38 A22 -0.01832 0.05064 -0.00006 0.39076 39 A23 -0.04835 0.02519 0.00034 0.39150 40 A24 -0.01177 -0.00922 -0.00088 0.40836 41 A25 0.11675 -0.08286 -0.00125 0.42487 42 A26 0.03986 0.00272 -0.00112 0.46442 43 A27 -0.00754 -0.01262 0.000001000.00000 44 A28 0.11735 -0.09114 0.000001000.00000 45 A29 -0.00959 -0.03767 0.000001000.00000 46 A30 0.04167 0.00072 0.000001000.00000 47 D1 0.15970 -0.09709 0.000001000.00000 48 D2 0.15889 -0.08882 0.000001000.00000 49 D3 -0.00370 0.00048 0.000001000.00000 50 D4 -0.00450 0.00875 0.000001000.00000 51 D5 0.06245 -0.03831 0.000001000.00000 52 D6 0.16497 -0.07414 0.000001000.00000 53 D7 -0.00441 0.05307 0.000001000.00000 54 D8 0.06254 -0.04809 0.000001000.00000 55 D9 0.16506 -0.08392 0.000001000.00000 56 D10 -0.00432 0.04330 0.000001000.00000 57 D11 -0.00063 0.00518 0.000001000.00000 58 D12 -0.00726 -0.01031 0.000001000.00000 59 D13 0.01816 0.00173 0.000001000.00000 60 D14 -0.01793 0.00625 0.000001000.00000 61 D15 -0.02455 -0.00924 0.000001000.00000 62 D16 0.00086 0.00280 0.000001000.00000 63 D17 0.00739 0.02011 0.000001000.00000 64 D18 0.00077 0.00462 0.000001000.00000 65 D19 0.02619 0.01666 0.000001000.00000 66 D20 -0.06369 0.03969 0.000001000.00000 67 D21 -0.06328 0.03881 0.000001000.00000 68 D22 0.00454 -0.03967 0.000001000.00000 69 D23 0.00495 -0.04055 0.000001000.00000 70 D24 -0.16504 0.09280 0.000001000.00000 71 D25 -0.16463 0.09192 0.000001000.00000 72 D26 0.00496 -0.03483 0.000001000.00000 73 D27 -0.15893 0.09870 0.000001000.00000 74 D28 0.00521 -0.03262 0.000001000.00000 75 D29 -0.15867 0.10091 0.000001000.00000 76 D30 0.04926 -0.05391 0.000001000.00000 77 D31 0.04845 -0.04564 0.000001000.00000 78 D32 0.00267 0.00402 0.000001000.00000 79 D33 0.00337 -0.02126 0.000001000.00000 80 D34 0.01211 -0.00330 0.000001000.00000 81 D35 -0.00990 0.00772 0.000001000.00000 82 D36 -0.00920 -0.01756 0.000001000.00000 83 D37 -0.00046 0.00040 0.000001000.00000 84 D38 -0.00069 0.01500 0.000001000.00000 85 D39 0.00001 -0.01028 0.000001000.00000 86 D40 0.00876 0.00767 0.000001000.00000 87 D41 -0.04819 0.04797 0.000001000.00000 88 D42 -0.04793 0.05019 0.000001000.00000 RFO step: Lambda0=3.463066053D-06 Lambda=-1.57252568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01935099 RMS(Int)= 0.00015754 Iteration 2 RMS(Cart)= 0.00019725 RMS(Int)= 0.00004437 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61205 0.00052 0.00000 0.00022 0.00022 2.61227 R2 2.02942 0.00001 0.00000 -0.00009 -0.00009 2.02933 R3 2.03024 -0.00001 0.00000 -0.00013 -0.00013 2.03011 R4 2.61306 -0.00157 0.00000 -0.00300 -0.00299 2.61008 R5 2.03394 -0.00027 0.00000 0.00035 0.00035 2.03428 R6 4.03208 0.00120 0.00000 -0.00426 -0.00425 4.02783 R7 2.02923 0.00000 0.00000 0.00005 0.00005 2.02928 R8 2.03070 -0.00015 0.00000 -0.00048 -0.00048 2.03022 R9 2.61093 -0.00050 0.00000 0.00035 0.00034 2.61127 R10 2.02967 -0.00010 0.00000 0.00026 0.00026 2.02993 R11 2.03007 0.00003 0.00000 -0.00027 -0.00027 2.02980 R12 2.61127 -0.00002 0.00000 0.00092 0.00092 2.61219 R13 2.03435 -0.00015 0.00000 0.00057 0.00057 2.03492 R14 2.03014 0.00003 0.00000 -0.00002 -0.00002 2.03013 R15 2.02976 -0.00005 0.00000 0.00008 0.00008 2.02984 R16 4.02123 0.00070 0.00000 0.00365 0.00365 4.02488 A1 2.09499 -0.00033 0.00000 -0.00020 -0.00023 2.09475 A2 2.06575 0.00020 0.00000 0.00448 0.00448 2.07023 A3 1.99881 0.00005 0.00000 0.00113 0.00112 1.99992 A4 2.10855 0.00086 0.00000 0.00319 0.00309 2.11163 A5 2.06456 -0.00110 0.00000 -0.01014 -0.01009 2.05447 A6 2.05425 0.00016 0.00000 0.00510 0.00513 2.05938 A7 1.80529 0.00001 0.00000 -0.00116 -0.00130 1.80399 A8 2.09753 -0.00002 0.00000 -0.00303 -0.00300 2.09454 A9 2.06399 0.00003 0.00000 0.00257 0.00257 2.06656 A10 1.76010 0.00003 0.00000 0.00361 0.00367 1.76377 A11 1.59941 -0.00011 0.00000 -0.00075 -0.00071 1.59870 A12 2.00152 0.00002 0.00000 -0.00026 -0.00027 2.00125 A13 1.80426 -0.00010 0.00000 0.00057 0.00041 1.80467 A14 1.59146 0.00005 0.00000 0.00789 0.00796 1.59942 A15 1.76963 0.00012 0.00000 -0.00605 -0.00598 1.76365 A16 2.08838 -0.00038 0.00000 -0.00888 -0.00887 2.07951 A17 2.07619 0.00022 0.00000 0.00707 0.00709 2.08328 A18 1.99926 0.00012 0.00000 0.00026 0.00026 1.99952 A19 2.12822 0.00062 0.00000 -0.00245 -0.00252 2.12570 A20 2.05057 -0.00068 0.00000 -0.00257 -0.00258 2.04799 A21 2.04680 -0.00007 0.00000 0.00135 0.00135 2.04816 A22 2.07572 0.00011 0.00000 0.00270 0.00272 2.07844 A23 2.08694 -0.00026 0.00000 -0.00514 -0.00514 2.08179 A24 2.00012 0.00009 0.00000 0.00027 0.00026 2.00038 A25 1.81384 -0.00025 0.00000 -0.00810 -0.00824 1.80559 A26 1.76760 0.00031 0.00000 -0.00610 -0.00605 1.76155 A27 1.58927 0.00015 0.00000 0.00477 0.00481 1.59408 A28 1.80043 0.00012 0.00000 0.00372 0.00359 1.80402 A29 1.60850 -0.00038 0.00000 -0.00501 -0.00500 1.60350 A30 1.75811 0.00037 0.00000 0.00562 0.00571 1.76383 D1 3.07343 -0.00007 0.00000 0.00739 0.00735 3.08079 D2 0.29260 0.00017 0.00000 0.01217 0.01214 0.30474 D3 -0.60978 -0.00020 0.00000 0.01863 0.01865 -0.59113 D4 2.89257 0.00003 0.00000 0.02341 0.02344 2.91601 D5 -1.15032 0.00026 0.00000 0.00556 0.00560 -1.14472 D6 -3.09231 0.00022 0.00000 0.00333 0.00338 -3.08893 D7 0.58298 0.00015 0.00000 0.00485 0.00486 0.58784 D8 1.63257 -0.00023 0.00000 -0.00224 -0.00224 1.63033 D9 -0.30942 -0.00026 0.00000 -0.00447 -0.00447 -0.31389 D10 -2.91731 -0.00033 0.00000 -0.00295 -0.00299 -2.92030 D11 0.04736 -0.00016 0.00000 -0.02963 -0.02964 0.01771 D12 2.15753 -0.00055 0.00000 -0.03650 -0.03650 2.12104 D13 -2.11249 -0.00040 0.00000 -0.03511 -0.03511 -2.14761 D14 2.22713 -0.00016 0.00000 -0.03190 -0.03191 2.19522 D15 -1.94587 -0.00056 0.00000 -0.03877 -0.03877 -1.98464 D16 0.06729 -0.00041 0.00000 -0.03738 -0.03738 0.02990 D17 -2.03990 -0.00016 0.00000 -0.03189 -0.03190 -2.07179 D18 0.07028 -0.00056 0.00000 -0.03876 -0.03875 0.03153 D19 2.08344 -0.00041 0.00000 -0.03737 -0.03737 2.04608 D20 1.10722 -0.00031 0.00000 0.01299 0.01297 1.12019 D21 -1.66636 0.00010 0.00000 0.02399 0.02398 -1.64238 D22 -0.62410 -0.00018 0.00000 0.00614 0.00616 -0.61794 D23 2.88551 0.00022 0.00000 0.01714 0.01718 2.90269 D24 3.05017 -0.00013 0.00000 0.00923 0.00919 3.05936 D25 0.27659 0.00028 0.00000 0.02023 0.02021 0.29680 D26 0.60264 0.00015 0.00000 0.01234 0.01236 0.61500 D27 -3.07355 0.00006 0.00000 0.00800 0.00807 -3.06548 D28 -2.90621 -0.00038 0.00000 0.00059 0.00056 -2.90565 D29 -0.29921 -0.00046 0.00000 -0.00376 -0.00373 -0.30295 D30 1.11711 -0.00011 0.00000 0.02104 0.02099 1.13810 D31 -1.66372 0.00013 0.00000 0.02582 0.02578 -1.63794 D32 0.02600 -0.00004 0.00000 -0.02891 -0.02888 -0.00288 D33 -2.07528 -0.00007 0.00000 -0.03093 -0.03089 -2.10617 D34 2.19138 -0.00013 0.00000 -0.03081 -0.03076 2.16062 D35 -2.15771 0.00030 0.00000 -0.02259 -0.02261 -2.18032 D36 2.02419 0.00027 0.00000 -0.02461 -0.02463 1.99956 D37 0.00766 0.00021 0.00000 -0.02449 -0.02449 -0.01683 D38 2.11352 0.00017 0.00000 -0.02414 -0.02415 2.08937 D39 0.01224 0.00014 0.00000 -0.02616 -0.02616 -0.01392 D40 -2.00429 0.00009 0.00000 -0.02604 -0.02603 -2.03032 D41 -1.14247 0.00049 0.00000 0.01516 0.01524 -1.12723 D42 1.63186 -0.00004 0.00000 0.00341 0.00344 1.63530 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.057964 0.001800 NO RMS Displacement 0.019368 0.001200 NO Predicted change in Energy=-7.932993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876100 1.023988 3.329712 2 6 0 0.440502 1.270925 2.988417 3 6 0 1.154119 0.376968 2.214280 4 6 0 1.294865 -1.348455 3.457708 5 6 0 0.603033 -0.980306 4.595807 6 6 0 -0.751226 -0.704669 4.567661 7 1 0 -1.399158 1.701503 3.978244 8 1 0 0.993276 1.966369 3.596400 9 1 0 1.174584 -0.570007 5.411006 10 1 0 -1.384972 -1.266838 3.907021 11 1 0 -1.234613 -0.354063 5.460523 12 1 0 -1.501455 0.505958 2.626386 13 1 0 2.189986 0.560632 1.998875 14 1 0 0.629625 -0.174995 1.456344 15 1 0 0.804215 -1.957258 2.721153 16 1 0 2.359757 -1.479657 3.507996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382353 0.000000 3 C 2.405122 1.381194 0.000000 4 C 3.218378 2.794875 2.131434 0.000000 5 C 2.794284 2.770949 2.795990 1.381823 0.000000 6 C 2.129875 2.795925 3.215382 2.415148 1.382311 7 H 1.073877 2.132957 3.374195 4.102556 3.403271 8 H 2.110396 1.076497 2.112421 3.331404 3.135921 9 H 3.328349 3.129991 3.334103 2.106139 1.076831 10 H 2.416635 3.258287 3.466188 2.718468 2.123368 11 H 2.562794 3.399692 4.096162 3.376143 2.125290 12 H 1.074287 2.118358 2.690455 3.456783 3.242911 13 H 3.374420 2.131761 1.073849 2.563991 3.411300 14 H 2.685941 2.115113 1.074349 2.413506 3.241213 15 H 3.475864 3.259583 2.414118 1.074194 2.123497 16 H 4.095216 3.393996 2.564045 1.074123 2.125739 6 7 8 9 10 6 C 0.000000 7 H 2.560643 0.000000 8 H 3.334829 2.437151 0.000000 9 H 2.106682 3.719774 3.123919 0.000000 10 H 1.074297 2.969230 4.025691 3.049405 0.000000 11 H 1.074146 2.539602 3.717910 2.419362 1.808075 12 H 2.407698 1.807571 3.049166 4.009114 2.190069 13 H 4.104921 4.254580 2.441372 3.735241 4.445335 14 H 3.444938 3.741282 3.049184 4.011529 3.355077 15 H 2.719921 4.452153 4.024506 3.049090 2.583700 16 H 3.376642 4.946753 3.708124 2.419410 3.771938 11 12 13 14 15 11 H 0.000000 12 H 2.973748 0.000000 13 H 4.954549 3.744796 0.000000 14 H 4.420509 2.524718 1.808373 0.000000 15 H 3.772427 3.375282 2.963413 2.192415 0.000000 16 H 4.242502 4.430448 2.543433 2.984088 1.807467 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 -1.066431 1.202891 0.176856 2 6 0 -1.384238 -0.002142 -0.421302 3 6 0 -1.065690 -1.202221 0.183707 4 6 0 1.065717 -1.207896 0.174684 5 6 0 1.386693 0.001387 -0.411867 6 6 0 1.063434 1.207241 0.181600 7 1 0 -1.270790 2.125943 -0.332481 8 1 0 -1.560524 -0.002778 -1.483266 9 1 0 1.563374 0.004402 -1.474101 10 1 0 1.096015 1.287641 1.252389 11 1 0 1.268791 2.122260 -0.342194 12 1 0 -1.093966 1.268270 1.248798 13 1 0 -1.276217 -2.128605 -0.316936 14 1 0 -1.091268 -1.256435 1.256382 15 1 0 1.100757 -1.296043 1.244682 16 1 0 1.266912 -2.120221 -0.355337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389096 3.7805049 2.3919817 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 229.1062564558 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) = -231.602726873 A.U. after 11 cycles Convg = 0.9668D-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 0.000099840 -0.000145629 0.000509236 2 6 -0.001620740 0.000707033 -0.001342448 3 6 0.000306951 0.000696212 -0.000154591 4 6 0.000659980 -0.000580435 0.000935863 5 6 -0.000237408 -0.000826108 -0.000223302 6 6 0.000584507 -0.000286659 0.001339214 7 1 0.000440152 0.000344756 0.000006633 8 1 0.000105972 -0.000382058 -0.000288245 9 1 -0.000202387 0.000149145 -0.000359747 10 1 0.000301613 0.000101040 -0.000321798 11 1 -0.000301695 -0.000188813 -0.000086273 12 1 -0.000083451 0.000384996 -0.000213771 13 1 0.000091546 0.000126089 0.000417284 14 1 0.000332531 -0.000054340 -0.000197152 15 1 -0.000445249 0.000267029 0.000018955 16 1 -0.000032163 -0.000312258 -0.000039861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620740 RMS 0.000509955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001125332 RMS 0.000276830 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 18 19 23 24 25 27 28 29 30 32 33 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 --- -0.20744 0.00254 0.01165 0.01546 0.01844 Eigenvalues --- 0.02172 0.02636 0.03512 0.03892 0.04425 Eigenvalues --- 0.05061 0.05162 0.05549 0.05965 0.06139 Eigenvalues --- 0.06279 0.06929 0.07163 0.07479 0.07833 Eigenvalues --- 0.08521 0.09727 0.10662 0.11454 0.15277 Eigenvalues --- 0.17822 0.18360 0.26381 0.27366 0.35187 Eigenvalues --- 0.37107 0.37302 0.37590 0.37793 0.38293 Eigenvalues --- 0.38611 0.38740 0.39072 0.39138 0.40195 Eigenvalues --- 0.42446 0.455331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56921 -0.55316 -0.25311 -0.24504 0.23322 R4 D29 D27 D1 D24 1 0.22331 0.10274 0.09736 -0.09456 0.09340 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06186 -0.24504 0.00001 -0.20744 2 R2 -0.00534 0.00255 -0.00020 0.00254 3 R3 -0.00586 0.00347 0.00068 0.01165 4 R4 -0.04572 0.22331 -0.00006 0.01546 5 R5 -0.00690 -0.00476 -0.00011 0.01844 6 R6 0.58958 -0.55316 -0.00019 0.02172 7 R7 -0.00947 -0.00296 0.00014 0.02636 8 R8 -0.00890 -0.00381 0.00002 0.03512 9 R9 -0.04651 0.23322 -0.00016 0.03892 10 R10 -0.00890 -0.00307 0.00011 0.04425 11 R11 -0.00947 -0.00259 -0.00007 0.05061 12 R12 0.06234 -0.25311 0.00001 0.05162 13 R13 -0.00690 0.00253 0.00006 0.05549 14 R14 -0.00586 0.00293 0.00006 0.05965 15 R15 -0.00533 0.00231 0.00013 0.06139 16 R16 -0.57952 0.56921 -0.00013 0.06279 17 A1 -0.04764 0.02810 -0.00012 0.06929 18 A2 -0.01848 0.02546 0.00004 0.07163 19 A3 -0.01147 -0.00462 -0.00010 0.07479 20 A4 -0.01371 0.00395 0.00011 0.07833 21 A5 0.00462 -0.00610 -0.00016 0.08521 22 A6 0.00855 0.00048 -0.00001 0.09727 23 A7 -0.10255 0.08880 -0.00054 0.10662 24 A8 0.03545 -0.02497 -0.00004 0.11454 25 A9 0.01196 -0.04203 -0.00013 0.15277 26 A10 -0.03671 -0.01232 0.00033 0.17822 27 A11 -0.00935 0.04298 0.00087 0.18360 28 A12 0.03109 0.00499 -0.00067 0.26381 29 A13 -0.10322 0.09056 0.00160 0.27366 30 A14 -0.00775 0.03063 0.00001 0.35187 31 A15 -0.03776 0.00394 0.00003 0.37107 32 A16 0.01214 -0.03726 0.00003 0.37302 33 A17 0.03544 -0.03276 0.00001 0.37590 34 A18 0.03095 0.00499 0.00007 0.37793 35 A19 -0.01289 0.00539 -0.00008 0.38293 36 A20 0.00768 0.00184 0.00000 0.38611 37 A21 0.00457 -0.00551 -0.00011 0.38740 38 A22 -0.01870 0.05191 -0.00014 0.39072 39 A23 -0.04859 0.02449 0.00019 0.39138 40 A24 -0.01187 -0.00840 -0.00097 0.40195 41 A25 0.11698 -0.08325 -0.00007 0.42446 42 A26 0.04013 0.00288 -0.00091 0.45533 43 A27 -0.00839 -0.01419 0.000001000.00000 44 A28 0.11771 -0.09209 0.000001000.00000 45 A29 -0.00979 -0.03899 0.000001000.00000 46 A30 0.04174 0.00162 0.000001000.00000 47 D1 0.15930 -0.09456 0.000001000.00000 48 D2 0.15901 -0.08954 0.000001000.00000 49 D3 -0.00447 0.00530 0.000001000.00000 50 D4 -0.00477 0.01032 0.000001000.00000 51 D5 0.06370 -0.03976 0.000001000.00000 52 D6 0.16572 -0.07568 0.000001000.00000 53 D7 -0.00360 0.04939 0.000001000.00000 54 D8 0.06319 -0.04612 0.000001000.00000 55 D9 0.16520 -0.08204 0.000001000.00000 56 D10 -0.00412 0.04303 0.000001000.00000 57 D11 0.00040 0.00442 0.000001000.00000 58 D12 -0.00713 -0.00972 0.000001000.00000 59 D13 0.01815 0.00293 0.000001000.00000 60 D14 -0.01735 0.00738 0.000001000.00000 61 D15 -0.02489 -0.00675 0.000001000.00000 62 D16 0.00040 0.00590 0.000001000.00000 63 D17 0.00785 0.02085 0.000001000.00000 64 D18 0.00032 0.00671 0.000001000.00000 65 D19 0.02560 0.01937 0.000001000.00000 66 D20 -0.06370 0.04105 0.000001000.00000 67 D21 -0.06301 0.03719 0.000001000.00000 68 D22 0.00400 -0.03784 0.000001000.00000 69 D23 0.00469 -0.04170 0.000001000.00000 70 D24 -0.16555 0.09340 0.000001000.00000 71 D25 -0.16485 0.08954 0.000001000.00000 72 D26 0.00545 -0.03764 0.000001000.00000 73 D27 -0.15821 0.09736 0.000001000.00000 74 D28 0.00540 -0.03226 0.000001000.00000 75 D29 -0.15826 0.10274 0.000001000.00000 76 D30 0.04859 -0.05231 0.000001000.00000 77 D31 0.04829 -0.04729 0.000001000.00000 78 D32 0.00079 0.00347 0.000001000.00000 79 D33 0.00224 -0.02279 0.000001000.00000 80 D34 0.01129 -0.00532 0.000001000.00000 81 D35 -0.01060 0.00461 0.000001000.00000 82 D36 -0.00916 -0.02165 0.000001000.00000 83 D37 -0.00010 -0.00418 0.000001000.00000 84 D38 -0.00166 0.01220 0.000001000.00000 85 D39 -0.00022 -0.01406 0.000001000.00000 86 D40 0.00884 0.00341 0.000001000.00000 87 D41 -0.04786 0.04714 0.000001000.00000 88 D42 -0.04791 0.05252 0.000001000.00000 RFO step: Lambda0=3.153678430D-10 Lambda=-8.33405671D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01026579 RMS(Int)= 0.00006761 Iteration 2 RMS(Cart)= 0.00007434 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61227 -0.00040 0.00000 -0.00118 -0.00119 2.61108 R2 2.02933 0.00001 0.00000 0.00018 0.00018 2.02951 R3 2.03011 0.00000 0.00000 0.00008 0.00008 2.03019 R4 2.61008 0.00011 0.00000 0.00283 0.00283 2.61291 R5 2.03428 -0.00036 0.00000 0.00041 0.00041 2.03469 R6 4.02783 0.00113 0.00000 -0.00141 -0.00141 4.02642 R7 2.02928 0.00003 0.00000 0.00039 0.00039 2.02967 R8 2.03022 0.00000 0.00000 -0.00023 -0.00023 2.02999 R9 2.61127 -0.00024 0.00000 0.00028 0.00028 2.61155 R10 2.02993 0.00004 0.00000 0.00047 0.00047 2.03041 R11 2.02980 0.00000 0.00000 -0.00022 -0.00022 2.02958 R12 2.61219 -0.00028 0.00000 -0.00033 -0.00032 2.61187 R13 2.03492 -0.00032 0.00000 -0.00018 -0.00018 2.03473 R14 2.03013 -0.00003 0.00000 0.00017 0.00017 2.03030 R15 2.02984 0.00000 0.00000 -0.00004 -0.00004 2.02980 R16 4.02488 0.00099 0.00000 -0.00328 -0.00328 4.02160 A1 2.09475 -0.00023 0.00000 -0.00401 -0.00401 2.09074 A2 2.07023 -0.00010 0.00000 -0.00021 -0.00023 2.06999 A3 1.99992 0.00012 0.00000 0.00054 0.00054 2.00046 A4 2.11163 0.00062 0.00000 0.00407 0.00404 2.11567 A5 2.05447 -0.00005 0.00000 0.00392 0.00393 2.05839 A6 2.05938 -0.00067 0.00000 -0.00909 -0.00908 2.05030 A7 1.80399 0.00005 0.00000 0.00081 0.00076 1.80475 A8 2.09454 -0.00007 0.00000 -0.00761 -0.00760 2.08693 A9 2.06656 0.00008 0.00000 0.00759 0.00759 2.07415 A10 1.76377 0.00007 0.00000 0.00208 0.00209 1.76586 A11 1.59870 -0.00017 0.00000 -0.00165 -0.00163 1.59707 A12 2.00125 0.00001 0.00000 -0.00024 -0.00024 2.00102 A13 1.80467 -0.00004 0.00000 0.00294 0.00290 1.80757 A14 1.59942 -0.00026 0.00000 -0.00083 -0.00081 1.59862 A15 1.76365 0.00030 0.00000 0.00337 0.00336 1.76701 A16 2.07951 -0.00003 0.00000 -0.00730 -0.00730 2.07221 A17 2.08328 -0.00007 0.00000 0.00372 0.00371 2.08699 A18 1.99952 0.00010 0.00000 0.00042 0.00042 1.99994 A19 2.12570 0.00056 0.00000 -0.00127 -0.00128 2.12442 A20 2.04799 -0.00025 0.00000 0.00298 0.00298 2.05097 A21 2.04816 -0.00035 0.00000 -0.00251 -0.00250 2.04565 A22 2.07844 -0.00010 0.00000 -0.00193 -0.00193 2.07651 A23 2.08179 0.00009 0.00000 0.00289 0.00289 2.08469 A24 2.00038 0.00003 0.00000 -0.00194 -0.00194 1.99845 A25 1.80559 -0.00001 0.00000 0.00205 0.00202 1.80762 A26 1.76155 0.00032 0.00000 -0.00327 -0.00325 1.75830 A27 1.59408 0.00014 0.00000 0.00914 0.00914 1.60322 A28 1.80402 0.00012 0.00000 0.00270 0.00268 1.80670 A29 1.60350 -0.00029 0.00000 -0.00321 -0.00321 1.60029 A30 1.76383 0.00010 0.00000 0.00176 0.00176 1.76559 D1 3.08079 -0.00017 0.00000 -0.00498 -0.00500 3.07579 D2 0.30474 0.00028 0.00000 0.00030 0.00030 0.30504 D3 -0.59113 -0.00057 0.00000 -0.01241 -0.01241 -0.60355 D4 2.91601 -0.00012 0.00000 -0.00712 -0.00711 2.90890 D5 -1.14472 0.00045 0.00000 0.01437 0.01437 -1.13035 D6 -3.08893 0.00036 0.00000 0.01486 0.01487 -3.07406 D7 0.58784 0.00030 0.00000 0.01540 0.01539 0.60323 D8 1.63033 0.00012 0.00000 0.01172 0.01172 1.64204 D9 -0.31389 0.00003 0.00000 0.01221 0.01221 -0.30167 D10 -2.92030 -0.00003 0.00000 0.01274 0.01274 -2.90757 D11 0.01771 -0.00012 0.00000 -0.01710 -0.01710 0.00061 D12 2.12104 -0.00023 0.00000 -0.02445 -0.02445 2.09659 D13 -2.14761 -0.00015 0.00000 -0.02378 -0.02378 -2.17139 D14 2.19522 -0.00015 0.00000 -0.02430 -0.02430 2.17092 D15 -1.98464 -0.00026 0.00000 -0.03164 -0.03164 -2.01629 D16 0.02990 -0.00018 0.00000 -0.03098 -0.03098 -0.00108 D17 -2.07179 -0.00016 0.00000 -0.02466 -0.02466 -2.09645 D18 0.03153 -0.00027 0.00000 -0.03201 -0.03201 -0.00048 D19 2.04608 -0.00020 0.00000 -0.03134 -0.03134 2.01473 D20 1.12019 -0.00034 0.00000 0.00392 0.00391 1.12409 D21 -1.64238 -0.00015 0.00000 0.00679 0.00679 -1.63559 D22 -0.61794 0.00000 0.00000 0.00557 0.00558 -0.61236 D23 2.90269 0.00019 0.00000 0.00844 0.00846 2.91114 D24 3.05936 -0.00003 0.00000 0.01190 0.01190 3.07126 D25 0.29680 0.00017 0.00000 0.01477 0.01478 0.31157 D26 0.61500 -0.00002 0.00000 0.00652 0.00652 0.62152 D27 -3.06548 0.00004 0.00000 0.00396 0.00396 -3.06152 D28 -2.90565 -0.00020 0.00000 0.00478 0.00478 -2.90087 D29 -0.30295 -0.00014 0.00000 0.00222 0.00222 -0.30073 D30 1.13810 -0.00045 0.00000 -0.00042 -0.00045 1.13765 D31 -1.63794 0.00000 0.00000 0.00486 0.00485 -1.63309 D32 -0.00288 0.00000 0.00000 -0.01027 -0.01029 -0.01316 D33 -2.10617 0.00017 0.00000 -0.00779 -0.00779 -2.11397 D34 2.16062 0.00019 0.00000 -0.00528 -0.00529 2.15533 D35 -2.18032 0.00012 0.00000 -0.00528 -0.00529 -2.18562 D36 1.99956 0.00029 0.00000 -0.00280 -0.00280 1.99676 D37 -0.01683 0.00031 0.00000 -0.00029 -0.00029 -0.01712 D38 2.08937 -0.00007 0.00000 -0.00751 -0.00751 2.08187 D39 -0.01392 0.00010 0.00000 -0.00502 -0.00501 -0.01894 D40 -2.03032 0.00012 0.00000 -0.00252 -0.00250 -2.03282 D41 -1.12723 0.00029 0.00000 0.00937 0.00939 -1.11785 D42 1.63530 0.00011 0.00000 0.00763 0.00765 1.64294 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.042248 0.001800 NO RMS Displacement 0.010261 0.001200 NO Predicted change in Energy=-4.214826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879929 1.017447 3.327056 2 6 0 0.434405 1.271167 2.984544 3 6 0 1.159443 0.379806 2.215371 4 6 0 1.290666 -1.348723 3.454242 5 6 0 0.605477 -0.981428 4.596808 6 6 0 -0.747904 -0.701851 4.574276 7 1 0 -1.402793 1.695431 3.975414 8 1 0 0.987358 1.969865 3.589007 9 1 0 1.179201 -0.572282 5.410932 10 1 0 -1.385020 -1.265850 3.918306 11 1 0 -1.228976 -0.348376 5.467234 12 1 0 -1.504674 0.501057 2.621916 13 1 0 2.197175 0.572938 2.016871 14 1 0 0.651982 -0.174224 1.447586 15 1 0 0.786251 -1.949865 2.720331 16 1 0 2.353777 -1.495018 3.497636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381725 0.000000 3 C 2.408624 1.382690 0.000000 4 C 3.213476 2.796002 2.130689 0.000000 5 C 2.795390 2.775400 2.798407 1.381972 0.000000 6 C 2.128140 2.796052 3.220620 2.414267 1.382140 7 H 1.073973 2.130052 3.375452 4.097953 3.403653 8 H 2.112459 1.076713 2.108264 3.335144 3.141915 9 H 3.333136 3.136939 3.334438 2.108061 1.076735 10 H 2.412082 3.258631 3.475984 2.716895 2.122107 11 H 2.562746 3.399045 4.099928 3.376600 2.126879 12 H 1.074331 2.117687 2.697684 3.453749 3.248183 13 H 3.373832 2.128678 1.074053 2.565263 3.406704 14 H 2.701710 2.121022 1.074225 2.411231 3.251360 15 H 3.456763 3.250946 2.412804 1.074445 2.119367 16 H 4.098589 3.405735 2.566243 1.074006 2.128029 6 7 8 9 10 6 C 0.000000 7 H 2.556263 0.000000 8 H 3.334660 2.436687 0.000000 9 H 2.104878 3.724235 3.133484 0.000000 10 H 1.074387 2.961885 4.025725 3.046998 0.000000 11 H 1.074127 2.536314 3.716734 2.419219 1.807010 12 H 2.414829 1.808001 3.050064 4.016696 2.194744 13 H 4.103523 4.249194 2.426247 3.723902 4.452944 14 H 3.466160 3.756012 3.048816 4.018024 3.383116 15 H 2.710771 4.433433 4.019866 3.048193 2.572438 16 H 3.377675 4.951672 3.725703 2.427297 3.769361 11 12 13 14 15 11 H 0.000000 12 H 2.982176 0.000000 13 H 4.948973 3.751657 0.000000 14 H 4.441385 2.546806 1.808303 0.000000 15 H 3.764489 3.356343 2.974911 2.188791 0.000000 16 H 4.246201 4.431573 2.548260 2.973770 1.807824 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 1.046364 -1.217693 0.182291 2 6 0 1.386407 -0.020497 -0.417925 3 6 0 1.084060 1.190630 0.176709 4 6 0 -1.046411 1.220896 0.180381 5 6 0 -1.388691 0.020005 -0.411692 6 6 0 -1.081621 -1.193109 0.175141 7 1 0 1.237592 -2.143419 -0.327493 8 1 0 1.565887 -0.021538 -1.479573 9 1 0 -1.567288 0.022041 -1.473510 10 1 0 -1.117877 -1.277447 1.245600 11 1 0 -1.298307 -2.104088 -0.351083 12 1 0 1.076844 -1.282504 1.254232 13 1 0 1.304366 2.105227 -0.341526 14 1 0 1.115168 1.264005 1.247974 15 1 0 -1.073406 1.294598 1.251955 16 1 0 -1.243627 2.141733 -0.336004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374645 3.7786659 2.3895063 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 229.0568028577 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) = -231.602761299 A.U. after 14 cycles Convg = 0.7278D-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 -0.000185763 0.000949304 0.000590752 2 6 0.000448263 -0.000530262 -0.001963834 3 6 0.000162314 0.001328595 0.000497861 4 6 -0.000275039 -0.001208422 0.000946443 5 6 0.000245764 0.000183922 0.000204553 6 6 -0.000279010 -0.000636874 0.000255534 7 1 0.000132136 0.000296756 -0.000171115 8 1 -0.000629939 -0.000396124 0.000240372 9 1 0.000234676 -0.000072184 -0.000385964 10 1 0.000232811 0.000120833 -0.000321562 11 1 0.000007539 -0.000143051 0.000043332 12 1 -0.000066533 -0.000181147 0.000175327 13 1 0.000003041 -0.000074395 -0.000025809 14 1 -0.000083617 0.000063149 0.000031593 15 1 0.000014897 0.000165172 -0.000101873 16 1 0.000038461 0.000134727 -0.000015611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963834 RMS 0.000501527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000864946 RMS 0.000243388 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 18 19 23 24 25 27 28 29 30 32 33 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 --- -0.20814 0.00229 0.00888 0.01615 0.01856 Eigenvalues --- 0.02163 0.02873 0.03504 0.03919 0.04440 Eigenvalues --- 0.05092 0.05165 0.05540 0.05961 0.06151 Eigenvalues --- 0.06275 0.06961 0.07147 0.07508 0.07804 Eigenvalues --- 0.08579 0.09734 0.10778 0.11450 0.15331 Eigenvalues --- 0.16853 0.18026 0.24593 0.26493 0.35191 Eigenvalues --- 0.37107 0.37300 0.37589 0.37792 0.38287 Eigenvalues --- 0.38612 0.38689 0.38965 0.39095 0.39544 Eigenvalues --- 0.42412 0.449461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56830 -0.55396 -0.25223 -0.24475 0.23356 R4 D29 D27 A28 D2 1 0.22373 0.10698 0.09619 -0.09399 -0.09161 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06186 -0.24475 -0.00049 -0.20814 2 R2 -0.00534 0.00236 0.00003 0.00229 3 R3 -0.00586 0.00333 0.00036 0.00888 4 R4 -0.04581 0.22373 0.00031 0.01615 5 R5 -0.00690 -0.00370 0.00006 0.01856 6 R6 0.58969 -0.55396 0.00003 0.02163 7 R7 -0.00947 -0.00312 0.00028 0.02873 8 R8 -0.00891 -0.00382 0.00014 0.03504 9 R9 -0.04634 0.23356 -0.00036 0.03919 10 R10 -0.00890 -0.00316 0.00002 0.04440 11 R11 -0.00947 -0.00263 -0.00020 0.05092 12 R12 0.06224 -0.25223 -0.00023 0.05165 13 R13 -0.00690 0.00345 0.00007 0.05540 14 R14 -0.00586 0.00276 0.00003 0.05961 15 R15 -0.00533 0.00235 -0.00015 0.06151 16 R16 -0.57973 0.56830 0.00010 0.06275 17 A1 -0.04801 0.03155 0.00028 0.06961 18 A2 -0.01911 0.02598 -0.00012 0.07147 19 A3 -0.01187 -0.00416 0.00031 0.07508 20 A4 -0.01286 -0.00096 0.00005 0.07804 21 A5 0.00438 -0.00373 0.00009 0.08579 22 A6 0.00792 0.00458 -0.00027 0.09734 23 A7 -0.10249 0.08624 0.00074 0.10778 24 A8 0.03521 -0.02290 0.00001 0.11450 25 A9 0.01227 -0.04354 0.00038 0.15331 26 A10 -0.03734 -0.01368 0.00099 0.16853 27 A11 -0.00881 0.04402 0.00007 0.18026 28 A12 0.03107 0.00573 0.00102 0.24593 29 A13 -0.10317 0.08877 0.00064 0.26493 30 A14 -0.00820 0.03266 0.00011 0.35191 31 A15 -0.03750 -0.00050 -0.00002 0.37107 32 A16 0.01205 -0.03541 0.00007 0.37300 33 A17 0.03633 -0.03278 0.00013 0.37589 34 A18 0.03121 0.00473 -0.00001 0.37792 35 A19 -0.01372 0.00477 -0.00022 0.38287 36 A20 0.00806 0.00355 -0.00001 0.38612 37 A21 0.00499 -0.00488 -0.00050 0.38689 38 A22 -0.01890 0.05444 -0.00039 0.38965 39 A23 -0.04866 0.02306 0.00017 0.39095 40 A24 -0.01189 -0.00774 -0.00031 0.39544 41 A25 0.11744 -0.08506 -0.00030 0.42412 42 A26 0.04068 -0.00049 -0.00052 0.44946 43 A27 -0.00877 -0.01651 0.000001000.00000 44 A28 0.11749 -0.09399 0.000001000.00000 45 A29 -0.00958 -0.03849 0.000001000.00000 46 A30 0.04150 0.00053 0.000001000.00000 47 D1 0.15885 -0.09097 0.000001000.00000 48 D2 0.15877 -0.09161 0.000001000.00000 49 D3 -0.00482 0.01602 0.000001000.00000 50 D4 -0.00491 0.01539 0.000001000.00000 51 D5 0.06397 -0.04737 0.000001000.00000 52 D6 0.16564 -0.07999 0.000001000.00000 53 D7 -0.00363 0.04200 0.000001000.00000 54 D8 0.06336 -0.04843 0.000001000.00000 55 D9 0.16503 -0.08104 0.000001000.00000 56 D10 -0.00424 0.04095 0.000001000.00000 57 D11 0.00049 0.00764 0.000001000.00000 58 D12 -0.00711 -0.00439 0.000001000.00000 59 D13 0.01833 0.00803 0.000001000.00000 60 D14 -0.01768 0.01126 0.000001000.00000 61 D15 -0.02528 -0.00078 0.000001000.00000 62 D16 0.00016 0.01164 0.000001000.00000 63 D17 0.00757 0.02564 0.000001000.00000 64 D18 -0.00003 0.01361 0.000001000.00000 65 D19 0.02542 0.02602 0.000001000.00000 66 D20 -0.06331 0.04434 0.000001000.00000 67 D21 -0.06264 0.03526 0.000001000.00000 68 D22 0.00388 -0.03550 0.000001000.00000 69 D23 0.00455 -0.04458 0.000001000.00000 70 D24 -0.16531 0.09050 0.000001000.00000 71 D25 -0.16464 0.08142 0.000001000.00000 72 D26 0.00538 -0.04203 0.000001000.00000 73 D27 -0.15822 0.09619 0.000001000.00000 74 D28 0.00536 -0.03124 0.000001000.00000 75 D29 -0.15823 0.10698 0.000001000.00000 76 D30 0.04813 -0.04539 0.000001000.00000 77 D31 0.04805 -0.04602 0.000001000.00000 78 D32 -0.00032 0.00386 0.000001000.00000 79 D33 0.00166 -0.02509 0.000001000.00000 80 D34 0.01086 -0.00826 0.000001000.00000 81 D35 -0.01110 0.00297 0.000001000.00000 82 D36 -0.00912 -0.02599 0.000001000.00000 83 D37 0.00008 -0.00916 0.000001000.00000 84 D38 -0.00209 0.01102 0.000001000.00000 85 D39 -0.00011 -0.01794 0.000001000.00000 86 D40 0.00909 -0.00111 0.000001000.00000 87 D41 -0.04762 0.04208 0.000001000.00000 88 D42 -0.04764 0.05288 0.000001000.00000 RFO step: Lambda0=1.173465833D-06 Lambda=-5.33981404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00481504 RMS(Int)= 0.00002509 Iteration 2 RMS(Cart)= 0.00002484 RMS(Int)= 0.00001058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 0.00008 0.00000 -0.00095 -0.00095 2.61013 R2 2.02951 0.00002 0.00000 0.00004 0.00004 2.02955 R3 2.03019 0.00001 0.00000 -0.00011 -0.00011 2.03008 R4 2.61291 -0.00081 0.00000 -0.00239 -0.00238 2.61052 R5 2.03469 -0.00045 0.00000 0.00002 0.00002 2.03471 R6 4.02642 0.00086 0.00000 0.00513 0.00512 4.03154 R7 2.02967 -0.00001 0.00000 -0.00013 -0.00013 2.02954 R8 2.02999 -0.00002 0.00000 -0.00002 -0.00002 2.02997 R9 2.61155 -0.00043 0.00000 0.00012 0.00011 2.61166 R10 2.03041 -0.00003 0.00000 -0.00027 -0.00027 2.03014 R11 2.02958 0.00002 0.00000 -0.00009 -0.00009 2.02949 R12 2.61187 0.00022 0.00000 -0.00012 -0.00012 2.61174 R13 2.03473 -0.00019 0.00000 -0.00078 -0.00078 2.03395 R14 2.03030 -0.00001 0.00000 -0.00006 -0.00006 2.03024 R15 2.02980 -0.00001 0.00000 -0.00020 -0.00020 2.02961 R16 4.02160 0.00069 0.00000 0.01129 0.01130 4.03290 A1 2.09074 -0.00006 0.00000 -0.00267 -0.00266 2.08808 A2 2.06999 0.00004 0.00000 0.00696 0.00693 2.07692 A3 2.00046 0.00002 0.00000 -0.00011 -0.00011 2.00035 A4 2.11567 0.00057 0.00000 0.00725 0.00725 2.12292 A5 2.05839 -0.00085 0.00000 -0.00902 -0.00904 2.04935 A6 2.05030 0.00022 0.00000 0.00321 0.00322 2.05352 A7 1.80475 0.00016 0.00000 -0.00013 -0.00012 1.80463 A8 2.08693 0.00017 0.00000 0.00064 0.00063 2.08757 A9 2.07415 -0.00023 0.00000 -0.00045 -0.00045 2.07370 A10 1.76586 -0.00006 0.00000 -0.00092 -0.00091 1.76495 A11 1.59707 -0.00008 0.00000 0.00076 0.00074 1.59781 A12 2.00102 0.00003 0.00000 -0.00005 -0.00005 2.00097 A13 1.80757 -0.00015 0.00000 0.00010 0.00009 1.80766 A14 1.59862 -0.00012 0.00000 -0.00265 -0.00265 1.59596 A15 1.76701 0.00005 0.00000 -0.00368 -0.00367 1.76334 A16 2.07221 0.00020 0.00000 0.00010 0.00009 2.07230 A17 2.08699 -0.00010 0.00000 0.00240 0.00240 2.08939 A18 1.99994 0.00002 0.00000 0.00061 0.00060 2.00053 A19 2.12442 0.00016 0.00000 -0.00349 -0.00349 2.12093 A20 2.05097 -0.00043 0.00000 -0.00122 -0.00122 2.04975 A21 2.04565 0.00027 0.00000 0.00555 0.00555 2.05121 A22 2.07651 0.00000 0.00000 -0.00312 -0.00311 2.07340 A23 2.08469 -0.00012 0.00000 0.00253 0.00252 2.08721 A24 1.99845 0.00012 0.00000 0.00156 0.00155 2.00000 A25 1.80762 -0.00020 0.00000 -0.00438 -0.00438 1.80324 A26 1.75830 0.00043 0.00000 0.00399 0.00398 1.76228 A27 1.60322 -0.00022 0.00000 -0.00747 -0.00743 1.59579 A28 1.80670 0.00014 0.00000 0.00186 0.00185 1.80855 A29 1.60029 -0.00021 0.00000 -0.00167 -0.00166 1.59863 A30 1.76559 0.00006 0.00000 -0.00240 -0.00240 1.76319 D1 3.07579 0.00004 0.00000 -0.00356 -0.00357 3.07222 D2 0.30504 0.00017 0.00000 -0.00848 -0.00847 0.29658 D3 -0.60355 0.00006 0.00000 0.00494 0.00495 -0.59859 D4 2.90890 0.00018 0.00000 0.00002 0.00006 2.90895 D5 -1.13035 0.00028 0.00000 0.00063 0.00065 -1.12970 D6 -3.07406 0.00016 0.00000 0.00157 0.00157 -3.07250 D7 0.60323 0.00022 0.00000 0.00131 0.00131 0.60454 D8 1.64204 -0.00006 0.00000 0.00303 0.00306 1.64511 D9 -0.30167 -0.00019 0.00000 0.00397 0.00398 -0.29769 D10 -2.90757 -0.00013 0.00000 0.00371 0.00373 -2.90384 D11 0.00061 -0.00033 0.00000 -0.00416 -0.00415 -0.00354 D12 2.09659 -0.00018 0.00000 -0.00482 -0.00482 2.09177 D13 -2.17139 -0.00019 0.00000 -0.00527 -0.00527 -2.17666 D14 2.17092 -0.00010 0.00000 -0.00390 -0.00389 2.16703 D15 -2.01629 0.00005 0.00000 -0.00456 -0.00456 -2.02085 D16 -0.00108 0.00004 0.00000 -0.00502 -0.00501 -0.00609 D17 -2.09645 -0.00010 0.00000 -0.00388 -0.00388 -2.10033 D18 -0.00048 0.00005 0.00000 -0.00455 -0.00455 -0.00502 D19 2.01473 0.00004 0.00000 -0.00500 -0.00500 2.00973 D20 1.12409 -0.00006 0.00000 0.00199 0.00198 1.12607 D21 -1.63559 -0.00009 0.00000 -0.00171 -0.00172 -1.63731 D22 -0.61236 0.00011 0.00000 0.00505 0.00505 -0.60731 D23 2.91114 0.00007 0.00000 0.00134 0.00135 2.91249 D24 3.07126 -0.00014 0.00000 -0.00137 -0.00138 3.06988 D25 0.31157 -0.00018 0.00000 -0.00507 -0.00508 0.30649 D26 0.62152 -0.00009 0.00000 -0.00611 -0.00611 0.61541 D27 -3.06152 -0.00005 0.00000 -0.00371 -0.00371 -3.06523 D28 -2.90087 -0.00020 0.00000 -0.00381 -0.00382 -2.90469 D29 -0.30073 -0.00015 0.00000 -0.00142 -0.00142 -0.30214 D30 1.13765 -0.00031 0.00000 -0.00418 -0.00418 1.13348 D31 -1.63309 -0.00019 0.00000 -0.00910 -0.00908 -1.64216 D32 -0.01316 0.00014 0.00000 0.00787 0.00787 -0.00529 D33 -2.11397 0.00017 0.00000 0.01130 0.01129 -2.10268 D34 2.15533 0.00009 0.00000 0.01039 0.01038 2.16571 D35 -2.18562 0.00011 0.00000 0.01085 0.01086 -2.17475 D36 1.99676 0.00014 0.00000 0.01428 0.01428 2.01105 D37 -0.01712 0.00006 0.00000 0.01337 0.01337 -0.00375 D38 2.08187 0.00008 0.00000 0.01214 0.01216 2.09403 D39 -0.01894 0.00012 0.00000 0.01557 0.01558 -0.00336 D40 -2.03282 0.00003 0.00000 0.01466 0.01467 -2.01815 D41 -1.11785 0.00007 0.00000 -0.00419 -0.00419 -1.12204 D42 1.64294 -0.00004 0.00000 -0.00189 -0.00189 1.64105 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.017181 0.001800 NO RMS Displacement 0.004817 0.001200 NO Predicted change in Energy=-2.617997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881517 1.022204 3.325915 2 6 0 0.433019 1.269016 2.981172 3 6 0 1.160515 0.379002 2.215032 4 6 0 1.290765 -1.350807 3.456882 5 6 0 0.606851 -0.981803 4.599734 6 6 0 -0.746736 -0.703848 4.573727 7 1 0 -1.397257 1.704357 3.975639 8 1 0 0.980539 1.971981 3.585648 9 1 0 1.182757 -0.574481 5.412684 10 1 0 -1.378309 -1.268050 3.912640 11 1 0 -1.233051 -0.351904 5.464321 12 1 0 -1.513766 0.502807 2.629822 13 1 0 2.198699 0.572336 2.019479 14 1 0 0.655461 -0.175387 1.445936 15 1 0 0.784318 -1.949468 2.722549 16 1 0 2.354150 -1.495861 3.496351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381220 0.000000 3 C 2.411984 1.381429 0.000000 4 C 3.219805 2.797409 2.133400 0.000000 5 C 2.802481 2.777795 2.800917 1.382032 0.000000 6 C 2.134117 2.796470 3.220809 2.411910 1.382076 7 H 1.073993 2.128003 3.376167 4.102267 3.409017 8 H 2.106369 1.076722 2.109161 3.339721 3.145290 9 H 3.341442 3.142107 3.336855 2.107014 1.076320 10 H 2.415846 3.253497 3.469911 2.708970 2.120117 11 H 2.566034 3.401353 4.101373 3.375984 2.128267 12 H 1.074270 2.121436 2.709088 3.461980 3.252942 13 H 3.375928 2.127873 1.073986 2.566895 3.406912 14 H 2.707554 2.119606 1.074213 2.414359 3.255628 15 H 3.459753 3.247912 2.412647 1.074304 2.119362 16 H 4.103564 3.405980 2.565473 1.073958 2.129498 6 7 8 9 10 6 C 0.000000 7 H 2.565217 0.000000 8 H 3.334642 2.424383 0.000000 9 H 2.107967 3.730237 3.140608 0.000000 10 H 1.074358 2.973134 4.021055 3.047987 0.000000 11 H 1.074023 2.543884 3.718848 2.426588 1.807799 12 H 2.413113 1.807905 3.048546 4.021952 2.190868 13 H 4.102245 4.247227 2.428128 3.723059 4.445904 14 H 3.468213 3.761181 3.048808 4.021493 3.378574 15 H 2.706022 4.436208 4.020100 3.047322 2.560782 16 H 3.376909 4.954207 3.731046 2.427639 3.762505 11 12 13 14 15 11 H 0.000000 12 H 2.973838 0.000000 13 H 4.949552 3.762944 0.000000 14 H 4.443541 2.562631 1.808210 0.000000 15 H 3.760227 3.362058 2.975613 2.189454 0.000000 16 H 4.248477 4.439180 2.546125 2.972103 1.808011 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 1.067752 -1.205649 0.180485 2 6 0 1.386849 -0.000832 -0.414797 3 6 0 1.067668 1.206331 0.176157 4 6 0 -1.065728 1.205867 0.180386 5 6 0 -1.390945 0.001010 -0.413387 6 6 0 -1.066362 -1.206040 0.176368 7 1 0 1.273315 -2.124358 -0.336408 8 1 0 1.569434 -0.005050 -1.475917 9 1 0 -1.571162 0.003633 -1.474509 10 1 0 -1.098312 -1.283890 1.247425 11 1 0 -1.270555 -2.122739 -0.344682 12 1 0 1.092548 -1.279894 1.251900 13 1 0 1.273644 2.122861 -0.344411 14 1 0 1.098789 1.282725 1.247199 15 1 0 -1.090652 1.276876 1.252051 16 1 0 -1.272458 2.125724 -0.333921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369016 3.7701229 2.3852941 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 228.9666845263 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) = -231.602785520 A.U. after 12 cycles Convg = 0.3215D-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 -0.000204261 0.000023103 0.000424528 2 6 -0.000509532 0.001060246 -0.000738983 3 6 0.000347959 0.000233300 0.000055773 4 6 -0.000118677 -0.000548470 0.000189307 5 6 -0.000052557 0.000245265 -0.000431504 6 6 0.000132895 -0.000773209 0.000785077 7 1 0.000047233 0.000136928 -0.000114290 8 1 0.000141521 -0.000610681 0.000006391 9 1 -0.000070448 0.000166007 0.000001030 10 1 0.000052908 0.000264787 -0.000221237 11 1 0.000028016 -0.000139013 0.000078947 12 1 0.000230929 0.000059822 -0.000193365 13 1 -0.000011694 0.000055248 -0.000045792 14 1 -0.000040776 -0.000099897 0.000056569 15 1 0.000037492 -0.000028599 -0.000046223 16 1 -0.000011009 -0.000044837 0.000193770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060246 RMS 0.000320445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000573628 RMS 0.000141061 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 18 19 23 24 25 27 28 29 30 32 33 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 --- -0.20857 0.00089 0.00561 0.01713 0.01858 Eigenvalues --- 0.02253 0.02972 0.03631 0.04336 0.04598 Eigenvalues --- 0.05086 0.05265 0.05544 0.05964 0.06173 Eigenvalues --- 0.06340 0.06996 0.07243 0.07534 0.07783 Eigenvalues --- 0.08659 0.09693 0.11211 0.11499 0.15038 Eigenvalues --- 0.15338 0.18011 0.22991 0.26512 0.35218 Eigenvalues --- 0.37107 0.37299 0.37584 0.37791 0.38257 Eigenvalues --- 0.38484 0.38613 0.38846 0.39091 0.39374 Eigenvalues --- 0.42408 0.447841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56209 -0.56038 -0.25168 -0.24435 0.23385 R4 D29 D27 D1 A28 1 0.22429 0.10414 0.09696 -0.09354 -0.09241 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06192 -0.24435 0.00011 -0.20857 2 R2 -0.00534 0.00246 0.00020 0.00089 3 R3 -0.00587 0.00328 -0.00008 0.00561 4 R4 -0.04614 0.22429 -0.00017 0.01713 5 R5 -0.00690 -0.00311 -0.00018 0.01858 6 R6 0.58955 -0.56038 -0.00012 0.02253 7 R7 -0.00948 -0.00302 -0.00006 0.02972 8 R8 -0.00891 -0.00379 -0.00013 0.03631 9 R9 -0.04609 0.23385 0.00047 0.04336 10 R10 -0.00891 -0.00300 0.00009 0.04598 11 R11 -0.00948 -0.00264 -0.00008 0.05086 12 R12 0.06212 -0.25168 0.00016 0.05265 13 R13 -0.00691 0.00369 -0.00008 0.05544 14 R14 -0.00587 0.00281 -0.00004 0.05964 15 R15 -0.00534 0.00238 0.00013 0.06173 16 R16 -0.57985 0.56209 0.00002 0.06340 17 A1 -0.04789 0.02934 0.00005 0.06996 18 A2 -0.01812 0.02782 -0.00016 0.07243 19 A3 -0.01144 -0.00464 0.00005 0.07534 20 A4 -0.01297 -0.00022 -0.00005 0.07783 21 A5 0.00442 -0.00593 -0.00018 0.08659 22 A6 0.00795 0.00519 -0.00006 0.09693 23 A7 -0.10281 0.08676 -0.00044 0.11211 24 A8 0.03539 -0.02487 -0.00027 0.11499 25 A9 0.01217 -0.04290 0.00073 0.15038 26 A10 -0.03741 -0.01444 -0.00009 0.15338 27 A11 -0.00855 0.04732 0.00015 0.18011 28 A12 0.03101 0.00568 0.00044 0.22991 29 A13 -0.10277 0.08975 -0.00001 0.26512 30 A14 -0.00850 0.03476 -0.00028 0.35218 31 A15 -0.03740 -0.00285 0.00001 0.37107 32 A16 0.01186 -0.03668 -0.00002 0.37299 33 A17 0.03577 -0.03048 0.00001 0.37584 34 A18 0.03094 0.00396 0.00006 0.37791 35 A19 -0.01356 0.00198 -0.00007 0.38257 36 A20 0.00803 0.00372 -0.00020 0.38484 37 A21 0.00486 -0.00353 -0.00001 0.38613 38 A22 -0.01889 0.05408 0.00017 0.38846 39 A23 -0.04848 0.02365 -0.00001 0.39091 40 A24 -0.01181 -0.00880 -0.00023 0.39374 41 A25 0.11739 -0.08555 -0.00002 0.42408 42 A26 0.04113 -0.00094 -0.00006 0.44784 43 A27 -0.00960 -0.01518 0.000001000.00000 44 A28 0.11774 -0.09241 0.000001000.00000 45 A29 -0.00939 -0.03827 0.000001000.00000 46 A30 0.04108 -0.00049 0.000001000.00000 47 D1 0.15847 -0.09354 0.000001000.00000 48 D2 0.15848 -0.09161 0.000001000.00000 49 D3 -0.00538 0.01395 0.000001000.00000 50 D4 -0.00537 0.01588 0.000001000.00000 51 D5 0.06387 -0.04619 0.000001000.00000 52 D6 0.16583 -0.07733 0.000001000.00000 53 D7 -0.00360 0.04759 0.000001000.00000 54 D8 0.06315 -0.05036 0.000001000.00000 55 D9 0.16510 -0.08149 0.000001000.00000 56 D10 -0.00433 0.04343 0.000001000.00000 57 D11 0.00018 0.00657 0.000001000.00000 58 D12 -0.00729 -0.00631 0.000001000.00000 59 D13 0.01801 0.00533 0.000001000.00000 60 D14 -0.01782 0.00783 0.000001000.00000 61 D15 -0.02529 -0.00506 0.000001000.00000 62 D16 0.00000 0.00658 0.000001000.00000 63 D17 0.00742 0.02279 0.000001000.00000 64 D18 -0.00005 0.00990 0.000001000.00000 65 D19 0.02524 0.02154 0.000001000.00000 66 D20 -0.06360 0.04392 0.000001000.00000 67 D21 -0.06286 0.03824 0.000001000.00000 68 D22 0.00370 -0.03854 0.000001000.00000 69 D23 0.00444 -0.04422 0.000001000.00000 70 D24 -0.16572 0.08914 0.000001000.00000 71 D25 -0.16498 0.08346 0.000001000.00000 72 D26 0.00537 -0.03987 0.000001000.00000 73 D27 -0.15827 0.09696 0.000001000.00000 74 D28 0.00528 -0.03269 0.000001000.00000 75 D29 -0.15836 0.10414 0.000001000.00000 76 D30 0.04767 -0.04628 0.000001000.00000 77 D31 0.04767 -0.04435 0.000001000.00000 78 D32 -0.00023 0.00563 0.000001000.00000 79 D33 0.00189 -0.02345 0.000001000.00000 80 D34 0.01109 -0.00559 0.000001000.00000 81 D35 -0.01122 0.00760 0.000001000.00000 82 D36 -0.00910 -0.02148 0.000001000.00000 83 D37 0.00010 -0.00363 0.000001000.00000 84 D38 -0.00224 0.01591 0.000001000.00000 85 D39 -0.00012 -0.01318 0.000001000.00000 86 D40 0.00908 0.00468 0.000001000.00000 87 D41 -0.04749 0.04267 0.000001000.00000 88 D42 -0.04758 0.04985 0.000001000.00000 RFO step: Lambda0=5.755248532D-08 Lambda=-6.40318909D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02613485 RMS(Int)= 0.00035530 Iteration 2 RMS(Cart)= 0.00041383 RMS(Int)= 0.00008939 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61013 0.00006 0.00000 0.00258 0.00256 2.61269 R2 2.02955 0.00000 0.00000 0.00015 0.00015 2.02970 R3 2.03008 -0.00004 0.00000 -0.00076 -0.00076 2.02932 R4 2.61052 0.00013 0.00000 0.00201 0.00204 2.61256 R5 2.03471 -0.00032 0.00000 -0.00075 -0.00075 2.03396 R6 4.03154 0.00044 0.00000 0.01176 0.01181 4.04335 R7 2.02954 0.00001 0.00000 0.00030 0.00030 2.02984 R8 2.02997 0.00003 0.00000 0.00008 0.00008 2.03005 R9 2.61166 -0.00009 0.00000 -0.00098 -0.00099 2.61068 R10 2.03014 0.00003 0.00000 0.00029 0.00029 2.03043 R11 2.02949 0.00000 0.00000 -0.00011 -0.00011 2.02938 R12 2.61174 -0.00022 0.00000 -0.00242 -0.00242 2.60933 R13 2.03395 0.00003 0.00000 0.00115 0.00115 2.03510 R14 2.03024 -0.00003 0.00000 0.00012 0.00012 2.03036 R15 2.02961 0.00001 0.00000 -0.00059 -0.00059 2.02902 R16 4.03290 0.00057 0.00000 0.01175 0.01170 4.04460 A1 2.08808 -0.00003 0.00000 -0.00955 -0.00949 2.07859 A2 2.07692 -0.00018 0.00000 0.00213 0.00213 2.07905 A3 2.00035 0.00010 0.00000 0.00284 0.00280 2.00315 A4 2.12292 0.00014 0.00000 0.00469 0.00453 2.12746 A5 2.04935 0.00016 0.00000 0.00602 0.00602 2.05537 A6 2.05352 -0.00038 0.00000 -0.01496 -0.01491 2.03861 A7 1.80463 0.00000 0.00000 -0.00133 -0.00150 1.80313 A8 2.08757 -0.00007 0.00000 -0.00695 -0.00695 2.08062 A9 2.07370 0.00006 0.00000 0.00912 0.00915 2.08285 A10 1.76495 0.00010 0.00000 -0.00167 -0.00157 1.76337 A11 1.59781 -0.00012 0.00000 -0.00263 -0.00262 1.59519 A12 2.00097 0.00002 0.00000 0.00118 0.00116 2.00213 A13 1.80766 -0.00002 0.00000 -0.00035 -0.00058 1.80708 A14 1.59596 0.00003 0.00000 -0.00162 -0.00158 1.59438 A15 1.76334 0.00009 0.00000 0.00888 0.00898 1.77232 A16 2.07230 0.00003 0.00000 -0.00625 -0.00626 2.06604 A17 2.08939 -0.00010 0.00000 0.00136 0.00139 2.09078 A18 2.00053 0.00002 0.00000 0.00117 0.00114 2.00168 A19 2.12093 0.00026 0.00000 -0.00496 -0.00515 2.11578 A20 2.04975 0.00001 0.00000 0.00990 0.00996 2.05970 A21 2.05121 -0.00023 0.00000 -0.00087 -0.00082 2.05038 A22 2.07340 0.00004 0.00000 -0.00792 -0.00795 2.06545 A23 2.08721 -0.00001 0.00000 0.01129 0.01134 2.09855 A24 2.00000 0.00004 0.00000 0.00242 0.00239 2.00239 A25 1.80324 0.00004 0.00000 0.00793 0.00754 1.81077 A26 1.76228 0.00012 0.00000 0.00136 0.00155 1.76383 A27 1.59579 0.00007 0.00000 0.00037 0.00047 1.59627 A28 1.80855 -0.00009 0.00000 -0.00945 -0.00983 1.79871 A29 1.59863 -0.00016 0.00000 -0.00364 -0.00364 1.59499 A30 1.76319 0.00013 0.00000 0.00119 0.00142 1.76461 D1 3.07222 -0.00006 0.00000 -0.02836 -0.02851 3.04371 D2 0.29658 0.00029 0.00000 -0.01220 -0.01222 0.28436 D3 -0.59859 -0.00026 0.00000 -0.03699 -0.03700 -0.63559 D4 2.90895 0.00008 0.00000 -0.02082 -0.02071 2.88825 D5 -1.12970 0.00020 0.00000 -0.00132 -0.00123 -1.13093 D6 -3.07250 0.00011 0.00000 0.00501 0.00505 -3.06744 D7 0.60454 0.00008 0.00000 -0.00222 -0.00222 0.60232 D8 1.64511 -0.00003 0.00000 -0.01332 -0.01323 1.63188 D9 -0.29769 -0.00013 0.00000 -0.00699 -0.00695 -0.30464 D10 -2.90384 -0.00016 0.00000 -0.01421 -0.01422 -2.91806 D11 -0.00354 0.00002 0.00000 0.02430 0.02433 0.02079 D12 2.09177 0.00006 0.00000 0.01725 0.01725 2.10901 D13 -2.17666 0.00009 0.00000 0.01914 0.01915 -2.15751 D14 2.16703 -0.00001 0.00000 0.01539 0.01542 2.18245 D15 -2.02085 0.00003 0.00000 0.00834 0.00834 -2.01251 D16 -0.00609 0.00006 0.00000 0.01024 0.01024 0.00415 D17 -2.10033 -0.00001 0.00000 0.01579 0.01582 -2.08451 D18 -0.00502 0.00003 0.00000 0.00873 0.00873 0.00371 D19 2.00973 0.00007 0.00000 0.01063 0.01064 2.02037 D20 1.12607 0.00006 0.00000 0.00254 0.00247 1.12855 D21 -1.63731 0.00001 0.00000 -0.00947 -0.00949 -1.64681 D22 -0.60731 0.00003 0.00000 0.00677 0.00677 -0.60054 D23 2.91249 -0.00002 0.00000 -0.00524 -0.00520 2.90730 D24 3.06988 0.00011 0.00000 0.01404 0.01397 3.08385 D25 0.30649 0.00006 0.00000 0.00203 0.00201 0.30850 D26 0.61541 -0.00029 0.00000 -0.04770 -0.04766 0.56775 D27 -3.06523 -0.00015 0.00000 -0.03531 -0.03516 -3.10039 D28 -2.90469 -0.00018 0.00000 -0.03346 -0.03352 -2.93821 D29 -0.30214 -0.00004 0.00000 -0.02107 -0.02102 -0.32316 D30 1.13348 -0.00021 0.00000 -0.03109 -0.03117 1.10230 D31 -1.64216 0.00013 0.00000 -0.01492 -0.01488 -1.65704 D32 -0.00529 0.00004 0.00000 0.04847 0.04849 0.04320 D33 -2.10268 0.00006 0.00000 0.05945 0.05945 -2.04323 D34 2.16571 0.00004 0.00000 0.05765 0.05766 2.22337 D35 -2.17475 0.00001 0.00000 0.05529 0.05531 -2.11945 D36 2.01105 0.00003 0.00000 0.06627 0.06627 2.07731 D37 -0.00375 0.00002 0.00000 0.06447 0.06447 0.06072 D38 2.09403 -0.00012 0.00000 0.05213 0.05214 2.14617 D39 -0.00336 -0.00010 0.00000 0.06310 0.06310 0.05974 D40 -2.01815 -0.00011 0.00000 0.06131 0.06130 -1.95685 D41 -1.12204 -0.00005 0.00000 -0.03504 -0.03494 -1.15698 D42 1.64105 0.00005 0.00000 -0.02079 -0.02080 1.62025 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.080778 0.001800 NO RMS Displacement 0.026144 0.001200 NO Predicted change in Energy=-3.328820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878195 1.033715 3.341294 2 6 0 0.432198 1.271881 2.970270 3 6 0 1.149016 0.372709 2.202810 4 6 0 1.300241 -1.345192 3.469322 5 6 0 0.606253 -0.972392 4.604211 6 6 0 -0.750495 -0.719193 4.562740 7 1 0 -1.363502 1.717598 4.012423 8 1 0 1.002010 1.967987 3.561228 9 1 0 1.165055 -0.553657 5.424074 10 1 0 -1.352619 -1.277578 3.869894 11 1 0 -1.267078 -0.393858 5.446006 12 1 0 -1.534971 0.538306 2.651070 13 1 0 2.184974 0.568233 1.997015 14 1 0 0.640638 -0.196683 1.446922 15 1 0 0.798909 -1.957001 2.742129 16 1 0 2.364005 -1.484777 3.516125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382574 0.000000 3 C 2.417159 1.382510 0.000000 4 C 3.228184 2.802075 2.139651 0.000000 5 C 2.796965 2.781514 2.805462 1.381511 0.000000 6 C 2.140309 2.810533 3.220196 2.406857 1.380795 7 H 1.074073 2.123508 3.375822 4.095262 3.386177 8 H 2.111021 1.076328 2.100434 3.327844 3.144880 9 H 3.321534 3.144967 3.351858 2.113258 1.076928 10 H 2.417968 3.239543 3.429402 2.683784 2.114128 11 H 2.572743 3.433874 4.116243 3.376899 2.133704 12 H 1.073868 2.123623 2.726196 3.500790 3.268303 13 H 3.377390 2.124752 1.074146 2.571310 3.415165 14 H 2.722018 2.126198 1.074255 2.417489 3.251366 15 H 3.480813 3.257638 2.416814 1.074455 2.115164 16 H 4.109163 3.410131 2.579001 1.073902 2.129826 6 7 8 9 10 6 C 0.000000 7 H 2.572270 0.000000 8 H 3.360839 2.421140 0.000000 9 H 2.106806 3.680347 3.139342 0.000000 10 H 1.074422 2.998585 4.021598 3.046016 0.000000 11 H 1.073713 2.553958 3.778818 2.437475 1.808979 12 H 2.418922 1.809257 3.051008 4.021451 2.194589 13 H 4.105775 4.239645 2.409456 3.747480 4.407863 14 H 3.452041 3.776619 3.047406 4.027429 3.318464 15 H 2.692108 4.448859 4.014687 3.048978 2.522408 16 H 3.373667 4.939213 3.711960 2.438183 3.739168 11 12 13 14 15 11 H 0.000000 12 H 2.958439 0.000000 13 H 4.973713 3.777125 0.000000 14 H 4.435193 2.592963 1.809052 0.000000 15 H 3.744685 3.417871 2.975429 2.191194 0.000000 16 H 4.254328 4.476962 2.560195 2.985093 1.808754 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 -1.064572 1.214642 0.163142 2 6 0 -1.394830 -0.000248 -0.408244 3 6 0 -1.072008 -1.202314 0.193550 4 6 0 1.067421 -1.209358 0.163589 5 6 0 1.386653 0.000917 -0.421131 6 6 0 1.075444 1.197292 0.194035 7 1 0 -1.255412 2.118547 -0.384735 8 1 0 -1.578590 -0.022209 -1.468542 9 1 0 1.560444 0.019027 -1.483790 10 1 0 1.086261 1.236726 1.267678 11 1 0 1.296837 2.128808 -0.291890 12 1 0 -1.106500 1.318465 1.231157 13 1 0 -1.287831 -2.120486 -0.320425 14 1 0 -1.083439 -1.274170 1.265338 15 1 0 1.107511 -1.285375 1.234601 16 1 0 1.272069 -2.124918 -0.359035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368542 3.7552959 2.3801830 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 228.8047318795 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) = -231.602665128 A.U. after 14 cycles Convg = 0.2176D-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 0.000917262 0.001732732 0.000359611 2 6 0.000426302 -0.002062064 -0.000526263 3 6 0.000244572 0.000647883 0.000462165 4 6 -0.000014593 -0.000254507 0.000038248 5 6 -0.000530777 -0.000133639 0.001100980 6 6 0.000020539 0.000071698 -0.001222023 7 1 -0.000736593 0.000068632 -0.000510613 8 1 -0.000872041 0.000155346 0.000763603 9 1 0.000255481 -0.000572578 -0.000595569 10 1 -0.000500356 -0.000182180 0.000552209 11 1 0.000535280 0.000600478 0.000078505 12 1 0.000142850 -0.000677652 0.000134324 13 1 -0.000044889 -0.000385689 -0.000412304 14 1 -0.000383381 0.000359516 0.000136490 15 1 0.000460279 0.000097708 -0.000240600 16 1 0.000080065 0.000534319 -0.000118763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062064 RMS 0.000617757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001459943 RMS 0.000343388 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 18 19 20 23 24 25 27 28 29 30 33 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 --- -0.20869 0.00272 0.00810 0.01591 0.01750 Eigenvalues --- 0.02182 0.02881 0.03612 0.04194 0.04872 Eigenvalues --- 0.05016 0.05476 0.05550 0.05965 0.06185 Eigenvalues --- 0.06469 0.06994 0.07348 0.07597 0.07782 Eigenvalues --- 0.08681 0.09536 0.11251 0.11519 0.13313 Eigenvalues --- 0.15431 0.18011 0.22154 0.26527 0.35206 Eigenvalues --- 0.37107 0.37298 0.37578 0.37787 0.38134 Eigenvalues --- 0.38361 0.38613 0.38820 0.39090 0.39325 Eigenvalues --- 0.42387 0.447701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56434 -0.55860 -0.25159 -0.24484 0.23322 R4 D29 D27 D1 A28 1 0.22475 0.10155 0.09553 -0.09277 -0.09199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06271 -0.24484 0.00014 -0.20869 2 R2 -0.00534 0.00249 -0.00048 0.00272 3 R3 -0.00588 0.00328 0.00077 0.00810 4 R4 -0.04614 0.22475 0.00041 0.01591 5 R5 -0.00691 -0.00383 0.00001 0.01750 6 R6 0.58967 -0.55860 0.00023 0.02182 7 R7 -0.00948 -0.00300 0.00027 0.02881 8 R8 -0.00891 -0.00371 0.00049 0.03612 9 R9 -0.04612 0.23322 0.00099 0.04194 10 R10 -0.00891 -0.00295 0.00013 0.04872 11 R11 -0.00948 -0.00260 0.00074 0.05016 12 R12 0.06133 -0.25159 -0.00034 0.05476 13 R13 -0.00690 0.00349 0.00016 0.05550 14 R14 -0.00587 0.00274 0.00020 0.05965 15 R15 -0.00535 0.00237 -0.00039 0.06185 16 R16 -0.57974 0.56434 -0.00001 0.06469 17 A1 -0.04833 0.02902 -0.00039 0.06994 18 A2 -0.01919 0.02752 -0.00062 0.07348 19 A3 -0.01172 -0.00411 -0.00009 0.07597 20 A4 -0.01510 0.00284 0.00010 0.07782 21 A5 0.00584 -0.00793 -0.00020 0.08681 22 A6 0.00856 0.00333 0.00023 0.09536 23 A7 -0.10290 0.08849 0.00159 0.11251 24 A8 0.03576 -0.02567 0.00100 0.11519 25 A9 0.01100 -0.04185 0.00034 0.13313 26 A10 -0.03854 -0.01342 0.00083 0.15431 27 A11 -0.00737 0.04531 -0.00033 0.18011 28 A12 0.03069 0.00572 0.00098 0.22154 29 A13 -0.10249 0.08866 -0.00013 0.26527 30 A14 -0.00980 0.03639 0.00058 0.35206 31 A15 -0.03657 -0.00220 -0.00002 0.37107 32 A16 0.01279 -0.03736 0.00015 0.37298 33 A17 0.03564 -0.03054 0.00020 0.37578 34 A18 0.03135 0.00326 -0.00008 0.37787 35 A19 -0.01146 0.00087 -0.00061 0.38134 36 A20 0.00738 0.00355 0.00010 0.38361 37 A21 0.00349 -0.00268 -0.00003 0.38613 38 A22 -0.01746 0.05268 -0.00027 0.38820 39 A23 -0.04817 0.02339 0.00008 0.39090 40 A24 -0.01145 -0.00898 0.00032 0.39325 41 A25 0.11839 -0.08577 -0.00001 0.42387 42 A26 0.04164 0.00084 -0.00030 0.44770 43 A27 -0.01005 -0.01480 0.000001000.00000 44 A28 0.11682 -0.09199 0.000001000.00000 45 A29 -0.00852 -0.04084 0.000001000.00000 46 A30 0.04043 0.00199 0.000001000.00000 47 D1 0.15785 -0.09277 0.000001000.00000 48 D2 0.15789 -0.08817 0.000001000.00000 49 D3 -0.00579 0.01192 0.000001000.00000 50 D4 -0.00576 0.01652 0.000001000.00000 51 D5 0.06328 -0.04302 0.000001000.00000 52 D6 0.16518 -0.07541 0.000001000.00000 53 D7 -0.00448 0.05103 0.000001000.00000 54 D8 0.06275 -0.04990 0.000001000.00000 55 D9 0.16465 -0.08229 0.000001000.00000 56 D10 -0.00501 0.04415 0.000001000.00000 57 D11 -0.00169 0.00737 0.000001000.00000 58 D12 -0.00805 -0.00641 0.000001000.00000 59 D13 0.01733 0.00532 0.000001000.00000 60 D14 -0.01886 0.00836 0.000001000.00000 61 D15 -0.02522 -0.00542 0.000001000.00000 62 D16 0.00016 0.00631 0.000001000.00000 63 D17 0.00632 0.02294 0.000001000.00000 64 D18 -0.00004 0.00915 0.000001000.00000 65 D19 0.02534 0.02089 0.000001000.00000 66 D20 -0.06450 0.04492 0.000001000.00000 67 D21 -0.06355 0.04012 0.000001000.00000 68 D22 0.00287 -0.03772 0.000001000.00000 69 D23 0.00383 -0.04251 0.000001000.00000 70 D24 -0.16608 0.09055 0.000001000.00000 71 D25 -0.16513 0.08576 0.000001000.00000 72 D26 0.00473 -0.04167 0.000001000.00000 73 D27 -0.15897 0.09553 0.000001000.00000 74 D28 0.00458 -0.03565 0.000001000.00000 75 D29 -0.15912 0.10155 0.000001000.00000 76 D30 0.04740 -0.04834 0.000001000.00000 77 D31 0.04743 -0.04375 0.000001000.00000 78 D32 0.00131 0.00579 0.000001000.00000 79 D33 0.00323 -0.02284 0.000001000.00000 80 D34 0.01206 -0.00451 0.000001000.00000 81 D35 -0.01043 0.00769 0.000001000.00000 82 D36 -0.00850 -0.02094 0.000001000.00000 83 D37 0.00033 -0.00261 0.000001000.00000 84 D38 -0.00117 0.01520 0.000001000.00000 85 D39 0.00075 -0.01343 0.000001000.00000 86 D40 0.00958 0.00490 0.000001000.00000 87 D41 -0.04762 0.04327 0.000001000.00000 88 D42 -0.04777 0.04928 0.000001000.00000 RFO step: Lambda0=9.296935431D-08 Lambda=-2.63729567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02272150 RMS(Int)= 0.00027939 Iteration 2 RMS(Cart)= 0.00032410 RMS(Int)= 0.00006540 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61269 -0.00067 0.00000 -0.00198 -0.00200 2.61069 R2 2.02970 0.00006 0.00000 -0.00032 -0.00032 2.02939 R3 2.02932 0.00014 0.00000 0.00059 0.00059 2.02990 R4 2.61256 -0.00056 0.00000 -0.00163 -0.00161 2.61095 R5 2.03396 0.00006 0.00000 -0.00019 -0.00019 2.03378 R6 4.04335 -0.00024 0.00000 -0.00075 -0.00071 4.04264 R7 2.02984 -0.00003 0.00000 -0.00035 -0.00035 2.02949 R8 2.03005 -0.00011 0.00000 -0.00001 -0.00001 2.03004 R9 2.61068 0.00027 0.00000 -0.00006 -0.00006 2.61062 R10 2.03043 -0.00011 0.00000 -0.00035 -0.00035 2.03007 R11 2.02938 0.00000 0.00000 0.00008 0.00008 2.02946 R12 2.60933 0.00016 0.00000 0.00119 0.00119 2.61051 R13 2.03510 -0.00054 0.00000 -0.00072 -0.00072 2.03437 R14 2.03036 0.00002 0.00000 -0.00032 -0.00032 2.03004 R15 2.02902 -0.00001 0.00000 0.00040 0.00040 2.02942 R16 4.04460 -0.00010 0.00000 -0.00104 -0.00109 4.04351 A1 2.07859 0.00017 0.00000 0.01058 0.01064 2.08922 A2 2.07905 0.00017 0.00000 -0.00535 -0.00536 2.07369 A3 2.00315 -0.00018 0.00000 -0.00130 -0.00132 2.00183 A4 2.12746 0.00074 0.00000 -0.00556 -0.00569 2.12177 A5 2.05537 -0.00146 0.00000 -0.00287 -0.00284 2.05253 A6 2.03861 0.00081 0.00000 0.01165 0.01170 2.05031 A7 1.80313 0.00011 0.00000 0.00156 0.00143 1.80456 A8 2.08062 0.00046 0.00000 0.00770 0.00770 2.08832 A9 2.08285 -0.00051 0.00000 -0.00852 -0.00851 2.07434 A10 1.76337 -0.00027 0.00000 0.00192 0.00198 1.76535 A11 1.59519 0.00027 0.00000 -0.00144 -0.00144 1.59375 A12 2.00213 -0.00003 0.00000 -0.00074 -0.00074 2.00139 A13 1.80708 -0.00031 0.00000 -0.00250 -0.00264 1.80444 A14 1.59438 -0.00012 0.00000 0.00075 0.00078 1.59516 A15 1.77232 -0.00009 0.00000 -0.00654 -0.00648 1.76584 A16 2.06604 0.00039 0.00000 0.00757 0.00757 2.07362 A17 2.09078 -0.00001 0.00000 -0.00291 -0.00292 2.08787 A18 2.00168 -0.00010 0.00000 0.00005 0.00003 2.00171 A19 2.11578 0.00014 0.00000 0.00773 0.00762 2.12340 A20 2.05970 -0.00074 0.00000 -0.00908 -0.00904 2.05066 A21 2.05038 0.00053 0.00000 -0.00078 -0.00074 2.04964 A22 2.06545 0.00012 0.00000 0.00835 0.00837 2.07381 A23 2.09855 -0.00016 0.00000 -0.01005 -0.01000 2.08855 A24 2.00239 0.00001 0.00000 -0.00069 -0.00071 2.00168 A25 1.81077 -0.00047 0.00000 -0.00530 -0.00560 1.80518 A26 1.76383 0.00039 0.00000 -0.00123 -0.00109 1.76275 A27 1.59627 -0.00024 0.00000 -0.00200 -0.00194 1.59433 A28 1.79871 0.00023 0.00000 0.00510 0.00480 1.80352 A29 1.59499 0.00014 0.00000 -0.00006 -0.00002 1.59497 A30 1.76461 -0.00029 0.00000 0.00053 0.00068 1.76529 D1 3.04371 0.00042 0.00000 0.02821 0.02811 3.07182 D2 0.28436 0.00000 0.00000 0.01609 0.01607 0.30043 D3 -0.63559 0.00069 0.00000 0.03576 0.03576 -0.59983 D4 2.88825 0.00027 0.00000 0.02365 0.02372 2.91196 D5 -1.13093 -0.00017 0.00000 -0.00016 -0.00009 -1.13101 D6 -3.06744 -0.00013 0.00000 -0.00722 -0.00718 -3.07462 D7 0.60232 0.00005 0.00000 -0.00376 -0.00375 0.59857 D8 1.63188 -0.00022 0.00000 0.00889 0.00895 1.64083 D9 -0.30464 -0.00017 0.00000 0.00184 0.00185 -0.30278 D10 -2.91806 0.00000 0.00000 0.00529 0.00528 -2.91278 D11 0.02079 -0.00042 0.00000 -0.01944 -0.01944 0.00135 D12 2.10901 -0.00010 0.00000 -0.01175 -0.01176 2.09725 D13 -2.15751 -0.00024 0.00000 -0.01233 -0.01234 -2.16986 D14 2.18245 0.00002 0.00000 -0.00956 -0.00955 2.17290 D15 -2.01251 0.00033 0.00000 -0.00187 -0.00187 -2.01438 D16 0.00415 0.00019 0.00000 -0.00245 -0.00246 0.00169 D17 -2.08451 0.00001 0.00000 -0.01042 -0.01040 -2.09492 D18 0.00371 0.00033 0.00000 -0.00273 -0.00273 0.00099 D19 2.02037 0.00019 0.00000 -0.00331 -0.00331 2.01706 D20 1.12855 -0.00017 0.00000 0.00220 0.00213 1.13068 D21 -1.64681 -0.00006 0.00000 0.00901 0.00898 -1.63783 D22 -0.60054 0.00003 0.00000 0.00028 0.00027 -0.60027 D23 2.90730 0.00013 0.00000 0.00708 0.00712 2.91441 D24 3.08385 -0.00050 0.00000 -0.00921 -0.00926 3.07459 D25 0.30850 -0.00040 0.00000 -0.00240 -0.00241 0.30609 D26 0.56775 0.00054 0.00000 0.03153 0.03154 0.59929 D27 -3.10039 0.00047 0.00000 0.02645 0.02654 -3.07385 D28 -2.93821 0.00017 0.00000 0.02307 0.02302 -2.91519 D29 -0.32316 0.00011 0.00000 0.01799 0.01802 -0.30514 D30 1.10230 0.00018 0.00000 0.02833 0.02828 1.13059 D31 -1.65704 -0.00024 0.00000 0.01622 0.01624 -1.64080 D32 0.04320 -0.00007 0.00000 -0.04329 -0.04328 -0.00008 D33 -2.04323 -0.00027 0.00000 -0.05276 -0.05275 -2.09598 D34 2.22337 -0.00028 0.00000 -0.05210 -0.05210 2.17127 D35 -2.11945 -0.00023 0.00000 -0.05233 -0.05232 -2.17177 D36 2.07731 -0.00044 0.00000 -0.06180 -0.06179 2.01552 D37 0.06072 -0.00044 0.00000 -0.06114 -0.06114 -0.00042 D38 2.14617 -0.00004 0.00000 -0.05040 -0.05039 2.09577 D39 0.05974 -0.00025 0.00000 -0.05987 -0.05986 -0.00012 D40 -1.95685 -0.00025 0.00000 -0.05920 -0.05921 -2.01606 D41 -1.15698 0.00020 0.00000 0.02597 0.02604 -1.13094 D42 1.62025 -0.00016 0.00000 0.01752 0.01752 1.63776 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.069582 0.001800 NO RMS Displacement 0.022722 0.001200 NO Predicted change in Energy=-1.367781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880475 1.025603 3.327648 2 6 0 0.433714 1.272091 2.980170 3 6 0 1.158279 0.380709 2.212436 4 6 0 1.292170 -1.352463 3.459305 5 6 0 0.606180 -0.980200 4.599186 6 6 0 -0.748018 -0.708426 4.574268 7 1 0 -1.395577 1.706993 3.978534 8 1 0 0.986349 1.971133 3.583664 9 1 0 1.179615 -0.569602 5.412531 10 1 0 -1.376388 -1.268376 3.906716 11 1 0 -1.236962 -0.361372 5.465224 12 1 0 -1.511876 0.507166 2.630214 13 1 0 2.195714 0.572996 2.012085 14 1 0 0.650054 -0.177799 1.448375 15 1 0 0.788064 -1.952381 2.724439 16 1 0 2.355597 -1.495976 3.502737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381517 0.000000 3 C 2.411660 1.381656 0.000000 4 C 3.223804 2.802642 2.139275 0.000000 5 C 2.801820 2.779168 2.802403 1.381481 0.000000 6 C 2.139734 2.803585 3.224661 2.412528 1.381425 7 H 1.073906 2.128891 3.376435 4.105344 3.407821 8 H 2.108222 1.076230 2.106959 3.339952 3.144229 9 H 3.336972 3.140794 3.338287 2.107281 1.076545 10 H 2.417351 3.254063 3.466209 2.707111 2.119702 11 H 2.572938 3.410990 4.107128 3.376756 2.128413 12 H 1.074179 2.119646 2.705598 3.465297 3.251964 13 H 3.376166 2.128513 1.073958 2.572592 3.410590 14 H 2.705986 2.120231 1.074250 2.415779 3.251674 15 H 3.466449 3.253949 2.417129 1.074268 2.119645 16 H 4.106236 3.410119 2.573013 1.073946 2.128071 6 7 8 9 10 6 C 0.000000 7 H 2.570696 0.000000 8 H 3.342060 2.428840 0.000000 9 H 2.106591 3.724358 3.136470 0.000000 10 H 1.074252 2.976297 4.022599 3.047772 0.000000 11 H 1.073925 2.552163 3.731482 2.426104 1.808602 12 H 2.416711 1.808612 3.048507 4.018065 2.190973 13 H 4.107601 4.248558 2.426358 3.728407 4.442993 14 H 3.465166 3.760153 3.048026 4.018517 3.367382 15 H 2.707183 4.442078 4.021386 3.048152 2.559393 16 H 3.376513 4.955472 3.728570 2.426606 3.760680 11 12 13 14 15 11 H 0.000000 12 H 2.977788 0.000000 13 H 4.957870 3.759341 0.000000 14 H 4.441802 2.557315 1.808461 0.000000 15 H 3.760843 3.368675 2.977659 2.190097 0.000000 16 H 4.247960 4.441984 2.555044 2.977729 1.808649 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 -1.065959 1.208884 0.178414 2 6 0 -1.389971 0.003942 -0.414647 3 6 0 -1.073268 -1.202765 0.179093 4 6 0 1.065996 -1.209314 0.177835 5 6 0 1.389185 -0.003882 -0.414593 6 6 0 1.073767 1.203201 0.178531 7 1 0 -1.268363 2.128004 -0.338815 8 1 0 -1.570608 0.003007 -1.475609 9 1 0 1.565855 -0.003575 -1.476542 10 1 0 1.099866 1.276204 1.249982 11 1 0 1.283789 2.120569 -0.338811 12 1 0 -1.091100 1.281887 1.249814 13 1 0 -1.284011 -2.120525 -0.337328 14 1 0 -1.097514 -1.275420 1.250609 15 1 0 1.092569 -1.283178 1.249232 16 1 0 1.271023 -2.127371 -0.340329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364096 3.7591698 2.3811542 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 228.8505739342 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) = -231.602800051 A.U. after 11 cycles Convg = 0.6922D-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 0.000142248 0.000180698 0.000198401 2 6 -0.000255439 -0.000146474 -0.000513282 3 6 0.000107389 0.000010969 0.000100311 4 6 0.000045441 -0.000049185 0.000070892 5 6 -0.000127126 -0.000023647 0.000214013 6 6 0.000140582 -0.000147542 -0.000042746 7 1 0.000029309 0.000102795 -0.000066187 8 1 -0.000086239 -0.000043192 0.000194893 9 1 -0.000007857 -0.000095912 -0.000125233 10 1 -0.000035784 -0.000013127 0.000041861 11 1 0.000026172 0.000087010 -0.000020531 12 1 -0.000039834 0.000006982 -0.000007899 13 1 0.000009805 -0.000032586 0.000052909 14 1 -0.000015653 0.000101760 -0.000033930 15 1 0.000052607 -0.000030107 0.000008843 16 1 0.000014378 0.000091560 -0.000072314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513282 RMS 0.000121998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000287699 RMS 0.000069910 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 23 24 25 27 28 29 30 32 33 34 35 36 37 38 39 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 0 Eigenvalues --- -0.20894 0.00257 0.00943 0.01618 0.01713 Eigenvalues --- 0.02084 0.02875 0.03656 0.04299 0.04844 Eigenvalues --- 0.05052 0.05481 0.05545 0.05970 0.06200 Eigenvalues --- 0.06411 0.06990 0.07349 0.07548 0.07785 Eigenvalues --- 0.08720 0.09493 0.11399 0.11650 0.13031 Eigenvalues --- 0.15420 0.18020 0.22023 0.26549 0.35234 Eigenvalues --- 0.37107 0.37299 0.37579 0.37788 0.38129 Eigenvalues --- 0.38357 0.38614 0.38823 0.39090 0.39331 Eigenvalues --- 0.42405 0.447611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.56936 -0.55378 -0.25250 -0.24432 0.23321 R4 D29 A28 D27 D1 1 0.22442 0.10179 -0.09388 0.09310 -0.09135 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06205 -0.24432 0.00012 -0.20894 2 R2 -0.00534 0.00238 -0.00001 0.00257 3 R3 -0.00587 0.00318 -0.00003 0.00943 4 R4 -0.04608 0.22442 -0.00001 0.01618 5 R5 -0.00691 -0.00396 -0.00001 0.01713 6 R6 0.58969 -0.55378 0.00000 0.02084 7 R7 -0.00948 -0.00306 -0.00006 0.02875 8 R8 -0.00891 -0.00367 0.00006 0.03656 9 R9 -0.04617 0.23321 0.00006 0.04299 10 R10 -0.00891 -0.00300 -0.00002 0.04844 11 R11 -0.00948 -0.00263 0.00013 0.05052 12 R12 0.06203 -0.25250 0.00000 0.05481 13 R13 -0.00690 0.00369 0.00008 0.05545 14 R14 -0.00587 0.00259 0.00003 0.05970 15 R15 -0.00534 0.00233 -0.00004 0.06200 16 R16 -0.57966 0.56936 -0.00004 0.06411 17 A1 -0.04806 0.02966 -0.00009 0.06990 18 A2 -0.01822 0.02614 -0.00004 0.07349 19 A3 -0.01146 -0.00370 0.00009 0.07548 20 A4 -0.01331 0.00087 0.00004 0.07785 21 A5 0.00466 -0.00607 -0.00004 0.08720 22 A6 0.00805 0.00380 0.00010 0.09493 23 A7 -0.10276 0.08751 0.00011 0.11399 24 A8 0.03547 -0.02403 0.00015 0.11650 25 A9 0.01167 -0.04298 0.00034 0.13031 26 A10 -0.03738 -0.01449 0.00012 0.15420 27 A11 -0.00853 0.04574 0.00000 0.18020 28 A12 0.03083 0.00572 0.00037 0.22023 29 A13 -0.10289 0.08820 -0.00005 0.26549 30 A14 -0.00852 0.03467 0.00015 0.35234 31 A15 -0.03738 -0.00240 0.00001 0.37107 32 A16 0.01181 -0.03526 0.00003 0.37299 33 A17 0.03555 -0.03123 0.00002 0.37579 34 A18 0.03092 0.00423 -0.00001 0.37788 35 A19 -0.01323 0.00381 -0.00012 0.38129 36 A20 0.00798 0.00301 0.00004 0.38357 37 A21 0.00462 -0.00412 -0.00001 0.38614 38 A22 -0.01818 0.05387 -0.00002 0.38823 39 A23 -0.04825 0.02329 0.00002 0.39090 40 A24 -0.01153 -0.00812 0.00001 0.39331 41 A25 0.11758 -0.08563 0.00000 0.42405 42 A26 0.04091 0.00192 -0.00008 0.44761 43 A27 -0.00935 -0.01710 0.000001000.00000 44 A28 0.11748 -0.09388 0.000001000.00000 45 A29 -0.00936 -0.04142 0.000001000.00000 46 A30 0.04107 0.00218 0.000001000.00000 47 D1 0.15858 -0.09135 0.000001000.00000 48 D2 0.15856 -0.08786 0.000001000.00000 49 D3 -0.00522 0.01511 0.000001000.00000 50 D4 -0.00523 0.01860 0.000001000.00000 51 D5 0.06373 -0.04500 0.000001000.00000 52 D6 0.16572 -0.07709 0.000001000.00000 53 D7 -0.00382 0.04735 0.000001000.00000 54 D8 0.06306 -0.05048 0.000001000.00000 55 D9 0.16505 -0.08258 0.000001000.00000 56 D10 -0.00449 0.04187 0.000001000.00000 57 D11 0.00001 0.00648 0.000001000.00000 58 D12 -0.00723 -0.00556 0.000001000.00000 59 D13 0.01801 0.00649 0.000001000.00000 60 D14 -0.01798 0.00900 0.000001000.00000 61 D15 -0.02523 -0.00304 0.000001000.00000 62 D16 0.00002 0.00900 0.000001000.00000 63 D17 0.00724 0.02363 0.000001000.00000 64 D18 -0.00001 0.01159 0.000001000.00000 65 D19 0.02524 0.02363 0.000001000.00000 66 D20 -0.06372 0.04615 0.000001000.00000 67 D21 -0.06300 0.03891 0.000001000.00000 68 D22 0.00377 -0.03594 0.000001000.00000 69 D23 0.00450 -0.04318 0.000001000.00000 70 D24 -0.16571 0.09030 0.000001000.00000 71 D25 -0.16499 0.08306 0.000001000.00000 72 D26 0.00523 -0.04656 0.000001000.00000 73 D27 -0.15850 0.09310 0.000001000.00000 74 D28 0.00519 -0.03787 0.000001000.00000 75 D29 -0.15853 0.10179 0.000001000.00000 76 D30 0.04768 -0.04757 0.000001000.00000 77 D31 0.04767 -0.04408 0.000001000.00000 78 D32 0.00002 0.00567 0.000001000.00000 79 D33 0.00223 -0.02296 0.000001000.00000 80 D34 0.01125 -0.00538 0.000001000.00000 81 D35 -0.01121 0.00633 0.000001000.00000 82 D36 -0.00900 -0.02230 0.000001000.00000 83 D37 0.00003 -0.00471 0.000001000.00000 84 D38 -0.00220 0.01376 0.000001000.00000 85 D39 0.00001 -0.01487 0.000001000.00000 86 D40 0.00904 0.00272 0.000001000.00000 87 D41 -0.04764 0.04084 0.000001000.00000 88 D42 -0.04767 0.04953 0.000001000.00000 RFO step: Lambda0=6.944339193D-08 Lambda=-3.31899480D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106129 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 -0.00017 0.00000 -0.00036 -0.00036 2.61033 R2 2.02939 0.00001 0.00000 0.00005 0.00005 2.02943 R3 2.02990 0.00003 0.00000 0.00010 0.00010 2.03001 R4 2.61095 -0.00005 0.00000 -0.00035 -0.00035 2.61060 R5 2.03378 0.00004 0.00000 0.00020 0.00020 2.03398 R6 4.04264 0.00004 0.00000 0.00067 0.00067 4.04332 R7 2.02949 -0.00001 0.00000 -0.00004 -0.00004 2.02945 R8 2.03004 -0.00002 0.00000 0.00000 0.00000 2.03004 R9 2.61062 0.00005 0.00000 0.00013 0.00013 2.61075 R10 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R11 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R12 2.61051 -0.00004 0.00000 0.00009 0.00009 2.61060 R13 2.03437 -0.00014 0.00000 -0.00030 -0.00030 2.03407 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03004 R15 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R16 4.04351 0.00016 0.00000 0.00049 0.00049 4.04401 A1 2.08922 -0.00004 0.00000 -0.00077 -0.00077 2.08846 A2 2.07369 0.00002 0.00000 0.00082 0.00082 2.07450 A3 2.00183 -0.00001 0.00000 -0.00028 -0.00028 2.00155 A4 2.12177 0.00025 0.00000 0.00186 0.00186 2.12362 A5 2.05253 -0.00029 0.00000 -0.00207 -0.00207 2.05046 A6 2.05031 0.00002 0.00000 0.00011 0.00011 2.05042 A7 1.80456 0.00001 0.00000 -0.00018 -0.00018 1.80438 A8 2.08832 0.00005 0.00000 0.00009 0.00009 2.08842 A9 2.07434 -0.00007 0.00000 -0.00017 -0.00017 2.07417 A10 1.76535 -0.00006 0.00000 -0.00043 -0.00043 1.76492 A11 1.59375 0.00009 0.00000 0.00093 0.00093 1.59468 A12 2.00139 0.00001 0.00000 -0.00007 -0.00007 2.00132 A13 1.80444 -0.00006 0.00000 -0.00003 -0.00003 1.80441 A14 1.59516 0.00002 0.00000 0.00002 0.00002 1.59518 A15 1.76584 -0.00003 0.00000 -0.00126 -0.00126 1.76458 A16 2.07362 0.00006 0.00000 0.00038 0.00038 2.07399 A17 2.08787 0.00001 0.00000 0.00037 0.00037 2.08824 A18 2.00171 -0.00002 0.00000 -0.00010 -0.00010 2.00160 A19 2.12340 0.00013 0.00000 -0.00005 -0.00005 2.12335 A20 2.05066 -0.00014 0.00000 -0.00063 -0.00063 2.05004 A21 2.04964 0.00000 0.00000 0.00042 0.00042 2.05006 A22 2.07381 0.00005 0.00000 -0.00007 -0.00007 2.07374 A23 2.08855 -0.00003 0.00000 -0.00006 -0.00006 2.08848 A24 2.00168 0.00000 0.00000 0.00006 0.00006 2.00174 A25 1.80518 -0.00010 0.00000 -0.00092 -0.00092 1.80426 A26 1.76275 0.00013 0.00000 0.00176 0.00176 1.76450 A27 1.59433 0.00003 0.00000 -0.00028 -0.00028 1.59405 A28 1.80352 0.00003 0.00000 0.00079 0.00079 1.80430 A29 1.59497 0.00001 0.00000 0.00013 0.00013 1.59510 A30 1.76529 -0.00005 0.00000 -0.00080 -0.00080 1.76449 D1 3.07182 0.00002 0.00000 0.00100 0.00100 3.07281 D2 0.30043 0.00007 0.00000 0.00132 0.00132 0.30174 D3 -0.59983 -0.00003 0.00000 0.00044 0.00044 -0.59940 D4 2.91196 0.00002 0.00000 0.00075 0.00075 2.91272 D5 -1.13101 0.00002 0.00000 0.00052 0.00052 -1.13049 D6 -3.07462 0.00007 0.00000 0.00114 0.00114 -3.07348 D7 0.59857 0.00010 0.00000 0.00147 0.00147 0.60003 D8 1.64083 -0.00009 0.00000 -0.00024 -0.00024 1.64059 D9 -0.30278 -0.00004 0.00000 0.00038 0.00038 -0.30240 D10 -2.91278 -0.00001 0.00000 0.00071 0.00071 -2.91207 D11 0.00135 -0.00008 0.00000 -0.00148 -0.00148 -0.00013 D12 2.09725 -0.00002 0.00000 -0.00108 -0.00108 2.09617 D13 -2.16986 -0.00005 0.00000 -0.00134 -0.00134 -2.17119 D14 2.17290 -0.00005 0.00000 -0.00163 -0.00163 2.17127 D15 -2.01438 0.00000 0.00000 -0.00124 -0.00124 -2.01562 D16 0.00169 -0.00002 0.00000 -0.00149 -0.00149 0.00020 D17 -2.09492 -0.00003 0.00000 -0.00154 -0.00154 -2.09645 D18 0.00099 0.00003 0.00000 -0.00114 -0.00114 -0.00016 D19 2.01706 0.00000 0.00000 -0.00140 -0.00140 2.01567 D20 1.13068 -0.00005 0.00000 -0.00015 -0.00015 1.13053 D21 -1.63783 0.00000 0.00000 0.00055 0.00055 -1.63728 D22 -0.60027 -0.00005 0.00000 -0.00028 -0.00028 -0.60055 D23 2.91441 -0.00001 0.00000 0.00041 0.00041 2.91483 D24 3.07459 -0.00012 0.00000 -0.00157 -0.00157 3.07303 D25 0.30609 -0.00008 0.00000 -0.00087 -0.00087 0.30522 D26 0.59929 0.00007 0.00000 0.00105 0.00105 0.60034 D27 -3.07385 0.00010 0.00000 0.00092 0.00092 -3.07293 D28 -2.91519 0.00000 0.00000 0.00015 0.00015 -2.91504 D29 -0.30514 0.00002 0.00000 0.00002 0.00002 -0.30512 D30 1.13059 -0.00005 0.00000 -0.00018 -0.00018 1.13041 D31 -1.64080 0.00000 0.00000 0.00014 0.00014 -1.64066 D32 -0.00008 0.00003 0.00000 0.00023 0.00023 0.00014 D33 -2.09598 -0.00002 0.00000 0.00013 0.00013 -2.09585 D34 2.17127 -0.00002 0.00000 0.00014 0.00014 2.17141 D35 -2.17177 0.00006 0.00000 0.00070 0.00070 -2.17107 D36 2.01552 0.00001 0.00000 0.00060 0.00060 2.01612 D37 -0.00042 0.00001 0.00000 0.00060 0.00060 0.00019 D38 2.09577 0.00005 0.00000 0.00084 0.00084 2.09662 D39 -0.00012 -0.00001 0.00000 0.00075 0.00075 0.00063 D40 -2.01606 0.00000 0.00000 0.00075 0.00075 -2.01531 D41 -1.13094 0.00003 0.00000 0.00045 0.00045 -1.13049 D42 1.63776 -0.00004 0.00000 -0.00045 -0.00045 1.63731 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003395 0.001800 NO RMS Displacement 0.001061 0.001200 YES Predicted change in Energy=-1.624854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881138 1.025769 3.327466 2 6 0 0.432988 1.271154 2.979729 3 6 0 1.158759 0.380602 2.212508 4 6 0 1.292130 -1.353101 3.459306 5 6 0 0.606335 -0.980706 4.599343 6 6 0 -0.747774 -0.708246 4.574458 7 1 0 -1.395291 1.708778 3.977446 8 1 0 0.984552 1.970229 3.584350 9 1 0 1.180404 -0.570089 5.412021 10 1 0 -1.376497 -1.268468 3.907473 11 1 0 -1.236332 -0.360311 5.465280 12 1 0 -1.513594 0.507131 2.631053 13 1 0 2.196429 0.573168 2.013753 14 1 0 0.651663 -0.177154 1.447151 15 1 0 0.788125 -1.952819 2.724245 16 1 0 2.355680 -1.495844 3.501951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381327 0.000000 3 C 2.412583 1.381469 0.000000 4 C 3.224826 2.802648 2.139631 0.000000 5 C 2.802889 2.779222 2.802734 1.381550 0.000000 6 C 2.139995 2.802745 3.224789 2.412594 1.381471 7 H 1.073930 2.128276 3.376719 4.106799 3.409777 8 H 2.106845 1.076334 2.106944 3.339875 3.143450 9 H 3.337976 3.140836 3.337839 2.106820 1.076386 10 H 2.417709 3.253403 3.466968 2.707321 2.119697 11 H 2.572475 3.409732 4.106816 3.376786 2.128416 12 H 1.074233 2.120020 2.707889 3.466778 3.252986 13 H 3.376702 2.128384 1.073939 2.572526 3.410015 14 H 2.707783 2.119955 1.074249 2.416985 3.253316 15 H 3.467319 3.253521 2.417457 1.074243 2.119917 16 H 4.106821 3.409654 2.572224 1.073934 2.128344 6 7 8 9 10 6 C 0.000000 7 H 2.572490 0.000000 8 H 3.339984 2.426218 0.000000 9 H 2.106767 3.726317 3.135595 0.000000 10 H 1.074249 2.978127 4.020961 3.047809 0.000000 11 H 1.073924 2.553438 3.728490 2.426408 1.808634 12 H 2.416700 1.808514 3.047976 4.018931 2.191072 13 H 4.107014 4.248077 2.426355 3.726603 4.443378 14 H 3.467063 3.761535 3.047899 4.019224 3.370102 15 H 2.707625 4.443546 4.021028 3.047945 2.560069 16 H 3.376686 4.956358 3.728331 2.426246 3.761024 11 12 13 14 15 11 H 0.000000 12 H 2.976940 0.000000 13 H 4.956639 3.761608 0.000000 14 H 4.443358 2.560899 1.808404 0.000000 15 H 3.761354 3.370155 2.978041 2.191478 0.000000 16 H 4.248135 4.443158 2.553606 2.977385 1.808558 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 1.069913 -1.206333 0.178429 2 6 0 1.389569 -0.000113 -0.413953 3 6 0 1.069822 1.206250 0.178420 4 6 0 -1.069809 1.206361 0.178259 5 6 0 -1.389653 0.000044 -0.414345 6 6 0 -1.070083 -1.206233 0.178305 7 1 0 1.276628 -2.124088 -0.339568 8 1 0 1.569393 -0.000116 -1.475159 9 1 0 -1.566202 0.000043 -1.476153 10 1 0 -1.096252 -1.279776 1.249715 11 1 0 -1.276810 -2.124062 -0.339542 12 1 0 1.094820 -1.280549 1.249806 13 1 0 1.277077 2.123988 -0.339408 14 1 0 1.095401 1.280350 1.249804 15 1 0 -1.096077 1.280294 1.249633 16 1 0 -1.276530 2.124073 -0.339819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353947 3.7590509 2.3805255 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 228.8397953365 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) = -231.602801888 A.U. after 14 cycles Convg = 0.8743D-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 -0.000019158 -0.000017027 0.000028252 2 6 -0.000076906 0.000207313 -0.000242666 3 6 0.000012188 -0.000094964 0.000016435 4 6 -0.000009206 0.000025368 0.000026141 5 6 -0.000073415 0.000015580 -0.000004785 6 6 0.000117702 -0.000145836 0.000043739 7 1 0.000025935 0.000006930 0.000013808 8 1 0.000019008 -0.000076317 0.000085235 9 1 -0.000008014 -0.000040050 0.000002844 10 1 -0.000039230 0.000014320 0.000023381 11 1 0.000017991 0.000043100 -0.000005660 12 1 0.000010985 0.000031423 -0.000030470 13 1 0.000007597 0.000007844 0.000051562 14 1 -0.000008855 0.000013532 -0.000005874 15 1 0.000017484 -0.000029581 0.000003481 16 1 0.000005893 0.000038365 -0.000005424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242666 RMS 0.000063106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106092 RMS 0.000025494 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 23 24 25 27 28 29 30 32 33 34 35 36 37 38 39 40 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 0 0 Eigenvalues --- -0.20844 0.00211 0.00959 0.01673 0.01692 Eigenvalues --- 0.02000 0.02970 0.03807 0.04410 0.04596 Eigenvalues --- 0.04966 0.05438 0.05776 0.05932 0.06216 Eigenvalues --- 0.06353 0.07024 0.07329 0.07552 0.07798 Eigenvalues --- 0.08726 0.09289 0.11387 0.11796 0.12106 Eigenvalues --- 0.15468 0.18022 0.21696 0.26576 0.35233 Eigenvalues --- 0.37107 0.37299 0.37583 0.37789 0.38152 Eigenvalues --- 0.38348 0.38615 0.38830 0.39090 0.39339 Eigenvalues --- 0.42406 0.447521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.57559 -0.55009 -0.25275 -0.24559 0.23395 R4 D29 D27 A25 A28 1 0.22376 0.10014 0.09720 -0.09069 -0.08997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06205 -0.24559 0.00009 -0.20844 2 R2 -0.00534 0.00258 -0.00003 0.00211 3 R3 -0.00587 0.00351 0.00003 0.00959 4 R4 -0.04612 0.22376 -0.00002 0.01673 5 R5 -0.00691 -0.00318 0.00001 0.01692 6 R6 0.58980 -0.55009 -0.00005 0.02000 7 R7 -0.00948 -0.00321 -0.00001 0.02970 8 R8 -0.00891 -0.00346 -0.00001 0.03807 9 R9 -0.04610 0.23395 -0.00002 0.04410 10 R10 -0.00891 -0.00316 -0.00008 0.04596 11 R11 -0.00948 -0.00279 -0.00001 0.04966 12 R12 0.06204 -0.25275 0.00004 0.05438 13 R13 -0.00691 0.00319 0.00004 0.05776 14 R14 -0.00587 0.00246 0.00003 0.05932 15 R15 -0.00534 0.00229 0.00000 0.06216 16 R16 -0.57961 0.57559 -0.00002 0.06353 17 A1 -0.04818 0.02488 -0.00001 0.07024 18 A2 -0.01815 0.03124 0.00005 0.07329 19 A3 -0.01147 -0.00519 -0.00005 0.07552 20 A4 -0.01326 0.01028 -0.00002 0.07798 21 A5 0.00465 -0.01649 0.00001 0.08726 22 A6 0.00800 0.00345 -0.00005 0.09289 23 A7 -0.10289 0.08689 -0.00003 0.11387 24 A8 0.03546 -0.02458 0.00005 0.11796 25 A9 0.01173 -0.04335 0.00011 0.12106 26 A10 -0.03740 -0.01663 -0.00002 0.15468 27 A11 -0.00840 0.05162 0.00000 0.18022 28 A12 0.03085 0.00516 0.00005 0.21696 29 A13 -0.10289 0.08857 0.00001 0.26576 30 A14 -0.00842 0.03511 0.00001 0.35233 31 A15 -0.03741 -0.01163 0.00001 0.37107 32 A16 0.01178 -0.03315 0.00000 0.37299 33 A17 0.03542 -0.02863 -0.00001 0.37583 34 A18 0.03087 0.00391 0.00001 0.37789 35 A19 -0.01326 0.00235 0.00000 0.38152 36 A20 0.00798 0.00037 0.00002 0.38348 37 A21 0.00466 -0.00175 0.00000 0.38615 38 A22 -0.01827 0.05348 0.00003 0.38830 39 A23 -0.04820 0.02359 0.00001 0.39090 40 A24 -0.01153 -0.00751 -0.00005 0.39339 41 A25 0.11748 -0.09069 -0.00003 0.42406 42 A26 0.04108 0.01293 -0.00002 0.44752 43 A27 -0.00941 -0.02006 0.000001000.00000 44 A28 0.11749 -0.08997 0.000001000.00000 45 A29 -0.00933 -0.04264 0.000001000.00000 46 A30 0.04107 -0.00172 0.000001000.00000 47 D1 0.15856 -0.08432 0.000001000.00000 48 D2 0.15853 -0.07643 0.000001000.00000 49 D3 -0.00520 0.01917 0.000001000.00000 50 D4 -0.00524 0.02706 0.000001000.00000 51 D5 0.06355 -0.04075 0.000001000.00000 52 D6 0.16566 -0.06947 0.000001000.00000 53 D7 -0.00390 0.05809 0.000001000.00000 54 D8 0.06291 -0.05267 0.000001000.00000 55 D9 0.16502 -0.08139 0.000001000.00000 56 D10 -0.00454 0.04617 0.000001000.00000 57 D11 0.00000 -0.00376 0.000001000.00000 58 D12 -0.00727 -0.01340 0.000001000.00000 59 D13 0.01797 -0.00275 0.000001000.00000 60 D14 -0.01798 -0.00305 0.000001000.00000 61 D15 -0.02525 -0.01270 0.000001000.00000 62 D16 -0.00001 -0.00204 0.000001000.00000 63 D17 0.00726 0.01208 0.000001000.00000 64 D18 -0.00001 0.00243 0.000001000.00000 65 D19 0.02522 0.01309 0.000001000.00000 66 D20 -0.06357 0.04760 0.000001000.00000 67 D21 -0.06290 0.04509 0.000001000.00000 68 D22 0.00388 -0.03598 0.000001000.00000 69 D23 0.00455 -0.03848 0.000001000.00000 70 D24 -0.16567 0.08177 0.000001000.00000 71 D25 -0.16500 0.07926 0.000001000.00000 72 D26 0.00516 -0.04364 0.000001000.00000 73 D27 -0.15857 0.09720 0.000001000.00000 74 D28 0.00517 -0.04070 0.000001000.00000 75 D29 -0.15856 0.10014 0.000001000.00000 76 D30 0.04769 -0.04846 0.000001000.00000 77 D31 0.04766 -0.04057 0.000001000.00000 78 D32 0.00001 0.00607 0.000001000.00000 79 D33 0.00223 -0.02236 0.000001000.00000 80 D34 0.01126 -0.00468 0.000001000.00000 81 D35 -0.01125 0.00949 0.000001000.00000 82 D36 -0.00903 -0.01894 0.000001000.00000 83 D37 -0.00001 -0.00126 0.000001000.00000 84 D38 -0.00224 0.01786 0.000001000.00000 85 D39 -0.00001 -0.01057 0.000001000.00000 86 D40 0.00901 0.00711 0.000001000.00000 87 D41 -0.04771 0.04298 0.000001000.00000 88 D42 -0.04770 0.04592 0.000001000.00000 RFO step: Lambda0=3.891338954D-08 Lambda=-1.29070844D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200752 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61033 0.00000 0.00000 0.00044 0.00044 2.61077 R2 2.02943 0.00000 0.00000 0.00003 0.00003 2.02946 R3 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R4 2.61060 0.00002 0.00000 0.00006 0.00006 2.61066 R5 2.03398 0.00001 0.00000 -0.00022 -0.00022 2.03376 R6 4.04332 0.00001 0.00000 0.00075 0.00075 4.04406 R7 2.02945 0.00000 0.00000 0.00004 0.00004 2.02949 R8 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R9 2.61075 -0.00002 0.00000 -0.00026 -0.00026 2.61049 R10 2.03002 0.00001 0.00000 0.00005 0.00005 2.03007 R11 2.02944 0.00000 0.00000 -0.00002 -0.00002 2.02942 R12 2.61060 -0.00008 0.00000 0.00007 0.00007 2.61067 R13 2.03407 -0.00002 0.00000 0.00024 0.00024 2.03432 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.02942 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04401 0.00011 0.00000 0.00011 0.00011 4.04412 A1 2.08846 -0.00002 0.00000 -0.00052 -0.00052 2.08794 A2 2.07450 -0.00001 0.00000 0.00020 0.00020 2.07471 A3 2.00155 0.00001 0.00000 0.00007 0.00007 2.00162 A4 2.12362 0.00002 0.00000 0.00015 0.00015 2.12377 A5 2.05046 -0.00002 0.00000 -0.00060 -0.00060 2.04986 A6 2.05042 -0.00002 0.00000 -0.00053 -0.00053 2.04989 A7 1.80438 0.00000 0.00000 0.00022 0.00022 1.80460 A8 2.08842 -0.00002 0.00000 -0.00118 -0.00118 2.08723 A9 2.07417 0.00001 0.00000 0.00098 0.00098 2.07515 A10 1.76492 -0.00002 0.00000 -0.00050 -0.00050 1.76442 A11 1.59468 0.00002 0.00000 0.00028 0.00028 1.59496 A12 2.00132 0.00002 0.00000 0.00028 0.00028 2.00160 A13 1.80441 0.00001 0.00000 0.00001 0.00001 1.80442 A14 1.59518 0.00001 0.00000 0.00027 0.00027 1.59545 A15 1.76458 -0.00002 0.00000 -0.00098 -0.00097 1.76360 A16 2.07399 0.00001 0.00000 -0.00018 -0.00018 2.07382 A17 2.08824 -0.00001 0.00000 0.00040 0.00040 2.08864 A18 2.00160 0.00000 0.00000 0.00012 0.00012 2.00173 A19 2.12335 0.00003 0.00000 0.00005 0.00005 2.12340 A20 2.05004 -0.00002 0.00000 -0.00001 -0.00001 2.05003 A21 2.05006 -0.00002 0.00000 0.00009 0.00009 2.05016 A22 2.07374 0.00003 0.00000 0.00048 0.00048 2.07422 A23 2.08848 -0.00001 0.00000 -0.00038 -0.00038 2.08811 A24 2.00174 -0.00001 0.00000 -0.00014 -0.00014 2.00160 A25 1.80426 -0.00001 0.00000 -0.00002 -0.00002 1.80424 A26 1.76450 0.00000 0.00000 -0.00096 -0.00096 1.76354 A27 1.59405 0.00003 0.00000 0.00159 0.00159 1.59564 A28 1.80430 0.00000 0.00000 0.00043 0.00043 1.80473 A29 1.59510 -0.00001 0.00000 -0.00025 -0.00025 1.59485 A30 1.76449 -0.00001 0.00000 -0.00009 -0.00009 1.76440 D1 3.07281 -0.00005 0.00000 -0.00057 -0.00057 3.07224 D2 0.30174 0.00003 0.00000 0.00253 0.00253 0.30427 D3 -0.59940 -0.00006 0.00000 -0.00106 -0.00106 -0.60046 D4 2.91272 0.00001 0.00000 0.00204 0.00204 2.91476 D5 -1.13049 0.00002 0.00000 0.00190 0.00190 -1.12859 D6 -3.07348 0.00006 0.00000 0.00294 0.00294 -3.07055 D7 0.60003 0.00005 0.00000 0.00269 0.00269 0.60272 D8 1.64059 -0.00006 0.00000 -0.00121 -0.00121 1.63938 D9 -0.30240 -0.00002 0.00000 -0.00018 -0.00018 -0.30258 D10 -2.91207 -0.00003 0.00000 -0.00042 -0.00042 -2.91250 D11 -0.00013 0.00001 0.00000 -0.00298 -0.00298 -0.00311 D12 2.09617 0.00002 0.00000 -0.00309 -0.00309 2.09308 D13 -2.17119 0.00002 0.00000 -0.00302 -0.00302 -2.17421 D14 2.17127 -0.00002 0.00000 -0.00441 -0.00441 2.16686 D15 -2.01562 -0.00001 0.00000 -0.00452 -0.00452 -2.02013 D16 0.00020 -0.00001 0.00000 -0.00445 -0.00445 -0.00424 D17 -2.09645 0.00000 0.00000 -0.00412 -0.00412 -2.10057 D18 -0.00016 0.00001 0.00000 -0.00422 -0.00422 -0.00438 D19 2.01567 0.00001 0.00000 -0.00415 -0.00415 2.01151 D20 1.13053 -0.00001 0.00000 0.00107 0.00107 1.13160 D21 -1.63728 0.00000 0.00000 0.00065 0.00065 -1.63663 D22 -0.60055 -0.00003 0.00000 0.00081 0.00081 -0.59974 D23 2.91483 -0.00002 0.00000 0.00038 0.00038 2.91521 D24 3.07303 -0.00003 0.00000 0.00006 0.00006 3.07308 D25 0.30522 -0.00002 0.00000 -0.00037 -0.00037 0.30485 D26 0.60034 0.00001 0.00000 0.00174 0.00174 0.60208 D27 -3.07293 0.00004 0.00000 0.00161 0.00161 -3.07131 D28 -2.91504 0.00000 0.00000 0.00214 0.00214 -2.91290 D29 -0.30512 0.00003 0.00000 0.00202 0.00202 -0.30310 D30 1.13041 -0.00003 0.00000 0.00089 0.00089 1.13130 D31 -1.64066 0.00005 0.00000 0.00399 0.00399 -1.63668 D32 0.00014 0.00001 0.00000 -0.00279 -0.00279 -0.00264 D33 -2.09585 -0.00003 0.00000 -0.00328 -0.00328 -2.09913 D34 2.17141 -0.00002 0.00000 -0.00307 -0.00307 2.16834 D35 -2.17107 0.00003 0.00000 -0.00180 -0.00180 -2.17287 D36 2.01612 0.00000 0.00000 -0.00229 -0.00229 2.01383 D37 0.00019 0.00001 0.00000 -0.00208 -0.00208 -0.00189 D38 2.09662 0.00001 0.00000 -0.00212 -0.00212 2.09450 D39 0.00063 -0.00002 0.00000 -0.00261 -0.00261 -0.00199 D40 -2.01531 -0.00001 0.00000 -0.00240 -0.00240 -2.01771 D41 -1.13049 0.00001 0.00000 0.00163 0.00163 -1.12887 D42 1.63731 0.00000 0.00000 0.00203 0.00203 1.63934 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006802 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-6.255069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882006 1.024693 3.326160 2 6 0 0.432272 1.271342 2.978970 3 6 0 1.159606 0.381270 2.212611 4 6 0 1.291171 -1.353606 3.458650 5 6 0 0.606737 -0.980816 4.599209 6 6 0 -0.747256 -0.707489 4.575651 7 1 0 -1.396634 1.707538 3.975957 8 1 0 0.983047 1.969123 3.585596 9 1 0 1.181944 -0.570882 5.411596 10 1 0 -1.377637 -1.268158 3.910617 11 1 0 -1.234078 -0.357843 5.466763 12 1 0 -1.513954 0.505898 2.629404 13 1 0 2.197808 0.574668 2.017352 14 1 0 0.655064 -0.176084 1.445296 15 1 0 0.785700 -1.952393 2.723801 16 1 0 2.354655 -1.497164 3.499898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381558 0.000000 3 C 2.412915 1.381502 0.000000 4 C 3.224369 2.803239 2.140027 0.000000 5 C 2.803404 2.779897 2.802996 1.381411 0.000000 6 C 2.140056 2.802936 3.225751 2.412538 1.381506 7 H 1.073944 2.128180 3.376794 4.106398 3.410159 8 H 2.106579 1.076218 2.106546 3.339398 3.141840 9 H 3.339878 3.142207 3.337753 2.106795 1.076514 10 H 2.417521 3.254658 3.470077 2.708156 2.120015 11 H 2.572459 3.408825 4.106764 3.376528 2.128226 12 H 1.074233 2.120353 2.708721 3.466140 3.253887 13 H 3.376500 2.127717 1.073962 2.572464 3.408375 14 H 2.709631 2.120574 1.074234 2.417599 3.255318 15 H 3.465129 3.253074 2.418078 1.074267 2.119703 16 H 4.106814 3.410506 2.571724 1.073922 2.128454 6 7 8 9 10 6 C 0.000000 7 H 2.571708 0.000000 8 H 3.337425 2.425632 0.000000 9 H 2.106959 3.728448 3.134559 0.000000 10 H 1.074244 2.976474 4.019758 3.048046 0.000000 11 H 1.073932 2.552397 3.724138 2.426024 1.808556 12 H 2.418266 1.808565 3.048006 4.020934 2.192570 13 H 4.106363 4.247298 2.424776 3.723594 4.445702 14 H 3.471025 3.763209 3.048011 4.020573 3.376730 15 H 2.707229 4.441348 4.019941 3.047921 2.560613 16 H 3.376786 4.956705 3.728780 2.426487 3.761800 11 12 13 14 15 11 H 0.000000 12 H 2.979092 0.000000 13 H 4.954378 3.762514 0.000000 14 H 4.446807 2.563562 1.808573 0.000000 15 H 3.761108 3.367568 2.979791 2.192468 0.000000 16 H 4.248013 4.442539 2.552456 2.975778 1.808640 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 -1.068129 1.207695 0.179712 2 6 0 -1.389956 0.002364 -0.413843 3 6 0 -1.071914 -1.205216 0.177045 4 6 0 1.068110 -1.207474 0.179756 5 6 0 1.389937 -0.002438 -0.414057 6 6 0 1.071924 1.205060 0.177022 7 1 0 -1.273365 2.125992 -0.337941 8 1 0 -1.567215 0.003819 -1.475362 9 1 0 1.567334 -0.004011 -1.475852 10 1 0 1.099196 1.280793 1.248246 11 1 0 1.279024 2.121701 -0.342794 12 1 0 -1.093372 1.281363 1.251119 13 1 0 -1.278868 -2.121299 -0.343873 14 1 0 -1.099308 -1.282190 1.248167 15 1 0 1.093157 -1.279810 1.251292 16 1 0 1.273573 -2.126305 -0.336813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349652 3.7582426 2.3800434 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 228.8254459446 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) = -231.602801988 A.U. after 13 cycles Convg = 0.6431D-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 0.000109726 0.000076240 0.000074906 2 6 -0.000215250 -0.000205511 -0.000089016 3 6 0.000086266 0.000080898 0.000030958 4 6 -0.000014614 -0.000022747 -0.000008039 5 6 0.000049381 0.000075902 0.000057528 6 6 0.000004617 -0.000004490 -0.000019219 7 1 -0.000009431 0.000001861 -0.000009842 8 1 0.000050359 0.000059927 0.000066634 9 1 -0.000065018 -0.000037856 -0.000079497 10 1 -0.000008384 0.000012187 -0.000008982 11 1 0.000001282 0.000000519 0.000004324 12 1 0.000021851 -0.000013925 -0.000018937 13 1 -0.000002116 -0.000040817 -0.000042015 14 1 -0.000044190 0.000005230 0.000034961 15 1 0.000034531 -0.000001585 -0.000017919 16 1 0.000000991 0.000014168 0.000024154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215250 RMS 0.000061346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123004 RMS 0.000026317 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 27 28 29 30 32 33 34 35 36 37 38 39 40 41 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 0 0 ITU= 0 Eigenvalues --- -0.20814 0.00364 0.00988 0.01570 0.01775 Eigenvalues --- 0.02033 0.03001 0.03813 0.04262 0.04526 Eigenvalues --- 0.04959 0.05389 0.05698 0.05924 0.06209 Eigenvalues --- 0.06337 0.07020 0.07234 0.07514 0.07785 Eigenvalues --- 0.08743 0.09247 0.11396 0.11749 0.12003 Eigenvalues --- 0.15509 0.18024 0.21580 0.26601 0.35207 Eigenvalues --- 0.37106 0.37299 0.37583 0.37789 0.38151 Eigenvalues --- 0.38344 0.38615 0.38831 0.39090 0.39340 Eigenvalues --- 0.42414 0.447341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.58428 -0.54101 -0.25357 -0.24618 0.23344 R4 D29 D27 A28 A25 1 0.22378 0.10470 0.09582 -0.09294 -0.09173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06205 -0.24618 0.00001 -0.20814 2 R2 -0.00534 0.00246 0.00003 0.00364 3 R3 -0.00587 0.00359 0.00004 0.00988 4 R4 -0.04613 0.22378 -0.00002 0.01570 5 R5 -0.00691 -0.00328 0.00001 0.01775 6 R6 0.58988 -0.54101 0.00002 0.02033 7 R7 -0.00948 -0.00336 0.00000 0.03001 8 R8 -0.00891 -0.00346 0.00002 0.03813 9 R9 -0.04607 0.23344 0.00001 0.04262 10 R10 -0.00891 -0.00336 0.00001 0.04526 11 R11 -0.00948 -0.00286 -0.00001 0.04959 12 R12 0.06206 -0.25357 0.00000 0.05389 13 R13 -0.00690 0.00328 0.00002 0.05698 14 R14 -0.00587 0.00223 0.00000 0.05924 15 R15 -0.00534 0.00223 -0.00001 0.06209 16 R16 -0.57958 0.58428 -0.00001 0.06337 17 A1 -0.04815 0.02632 0.00000 0.07020 18 A2 -0.01823 0.02967 0.00001 0.07234 19 A3 -0.01151 -0.00456 -0.00001 0.07514 20 A4 -0.01309 0.01015 -0.00002 0.07785 21 A5 0.00460 -0.01679 0.00001 0.08743 22 A6 0.00788 0.00265 0.00000 0.09247 23 A7 -0.10292 0.08568 0.00001 0.11396 24 A8 0.03534 -0.02338 0.00000 0.11749 25 A9 0.01182 -0.04355 -0.00002 0.12003 26 A10 -0.03749 -0.01893 0.00010 0.15509 27 A11 -0.00830 0.05120 -0.00001 0.18024 28 A12 0.03085 0.00617 0.00010 0.21580 29 A13 -0.10292 0.08546 -0.00006 0.26601 30 A14 -0.00836 0.03501 0.00016 0.35207 31 A15 -0.03743 -0.01443 0.00001 0.37106 32 A16 0.01172 -0.03015 0.00001 0.37299 33 A17 0.03539 -0.02945 0.00000 0.37583 34 A18 0.03084 0.00510 0.00000 0.37789 35 A19 -0.01342 0.00481 -0.00002 0.38151 36 A20 0.00806 0.00028 0.00000 0.38344 37 A21 0.00475 -0.00213 -0.00001 0.38615 38 A22 -0.01833 0.05619 -0.00001 0.38831 39 A23 -0.04816 0.02274 0.00000 0.39090 40 A24 -0.01153 -0.00619 0.00002 0.39340 41 A25 0.11747 -0.09173 0.00001 0.42414 42 A26 0.04116 0.01353 -0.00006 0.44734 43 A27 -0.00944 -0.02062 0.000001000.00000 44 A28 0.11744 -0.09294 0.000001000.00000 45 A29 -0.00933 -0.04515 0.000001000.00000 46 A30 0.04110 -0.00219 0.000001000.00000 47 D1 0.15857 -0.08041 0.000001000.00000 48 D2 0.15855 -0.06872 0.000001000.00000 49 D3 -0.00519 0.02415 0.000001000.00000 50 D4 -0.00521 0.03584 0.000001000.00000 51 D5 0.06354 -0.04346 0.000001000.00000 52 D6 0.16562 -0.06890 0.000001000.00000 53 D7 -0.00394 0.05423 0.000001000.00000 54 D8 0.06289 -0.05911 0.000001000.00000 55 D9 0.16497 -0.08455 0.000001000.00000 56 D10 -0.00459 0.03858 0.000001000.00000 57 D11 0.00007 -0.00356 0.000001000.00000 58 D12 -0.00727 -0.01060 0.000001000.00000 59 D13 0.01796 0.00088 0.000001000.00000 60 D14 -0.01795 -0.00306 0.000001000.00000 61 D15 -0.02530 -0.01010 0.000001000.00000 62 D16 -0.00007 0.00138 0.000001000.00000 63 D17 0.00730 0.01271 0.000001000.00000 64 D18 -0.00005 0.00567 0.000001000.00000 65 D19 0.02518 0.01714 0.000001000.00000 66 D20 -0.06343 0.05222 0.000001000.00000 67 D21 -0.06281 0.04383 0.000001000.00000 68 D22 0.00396 -0.03035 0.000001000.00000 69 D23 0.00458 -0.03874 0.000001000.00000 70 D24 -0.16561 0.08034 0.000001000.00000 71 D25 -0.16500 0.07195 0.000001000.00000 72 D26 0.00513 -0.05196 0.000001000.00000 73 D27 -0.15859 0.09582 0.000001000.00000 74 D28 0.00518 -0.04308 0.000001000.00000 75 D29 -0.15854 0.10470 0.000001000.00000 76 D30 0.04772 -0.04535 0.000001000.00000 77 D31 0.04770 -0.03366 0.000001000.00000 78 D32 -0.00019 0.00521 0.000001000.00000 79 D33 0.00210 -0.02480 0.000001000.00000 80 D34 0.01112 -0.00786 0.000001000.00000 81 D35 -0.01129 0.00708 0.000001000.00000 82 D36 -0.00901 -0.02293 0.000001000.00000 83 D37 0.00001 -0.00599 0.000001000.00000 84 D38 -0.00230 0.01483 0.000001000.00000 85 D39 -0.00002 -0.01518 0.000001000.00000 86 D40 0.00901 0.00175 0.000001000.00000 87 D41 -0.04777 0.03857 0.000001000.00000 88 D42 -0.04771 0.04745 0.000001000.00000 RFO step: Lambda0=9.216931662D-10 Lambda=-7.60975327D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123118 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 -0.00012 0.00000 -0.00026 -0.00026 2.61051 R2 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R3 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R4 2.61066 -0.00002 0.00000 -0.00012 -0.00012 2.61054 R5 2.03376 0.00010 0.00000 0.00022 0.00022 2.03398 R6 4.04406 -0.00002 0.00000 0.00017 0.00017 4.04424 R7 2.02949 0.00000 0.00000 -0.00004 -0.00004 2.02945 R8 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R9 2.61049 0.00000 0.00000 0.00006 0.00006 2.61055 R10 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03003 R11 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R12 2.61067 -0.00001 0.00000 -0.00008 -0.00008 2.61059 R13 2.03432 -0.00011 0.00000 -0.00023 -0.00023 2.03408 R14 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02943 R16 4.04412 -0.00004 0.00000 0.00011 0.00011 4.04423 A1 2.08794 0.00002 0.00000 0.00028 0.00028 2.08822 A2 2.07471 -0.00003 0.00000 -0.00029 -0.00029 2.07442 A3 2.00162 0.00001 0.00000 0.00000 0.00000 2.00161 A4 2.12377 0.00007 0.00000 0.00001 0.00001 2.12379 A5 2.04986 -0.00004 0.00000 0.00011 0.00011 2.04997 A6 2.04989 -0.00003 0.00000 0.00011 0.00011 2.04999 A7 1.80460 -0.00002 0.00000 -0.00024 -0.00024 1.80436 A8 2.08723 0.00004 0.00000 0.00080 0.00080 2.08803 A9 2.07515 -0.00003 0.00000 -0.00062 -0.00062 2.07453 A10 1.76442 -0.00001 0.00000 -0.00009 -0.00009 1.76433 A11 1.59496 0.00000 0.00000 -0.00005 -0.00005 1.59492 A12 2.00160 0.00000 0.00000 -0.00003 -0.00003 2.00157 A13 1.80442 -0.00002 0.00000 -0.00014 -0.00014 1.80428 A14 1.59545 0.00000 0.00000 -0.00030 -0.00030 1.59515 A15 1.76360 0.00002 0.00000 0.00030 0.00030 1.76390 A16 2.07382 0.00002 0.00000 0.00043 0.00043 2.07425 A17 2.08864 -0.00001 0.00000 -0.00033 -0.00033 2.08831 A18 2.00173 0.00000 0.00000 -0.00002 -0.00002 2.00170 A19 2.12340 0.00003 0.00000 0.00022 0.00022 2.12362 A20 2.05003 0.00000 0.00000 -0.00007 -0.00007 2.04996 A21 2.05016 -0.00002 0.00000 -0.00018 -0.00018 2.04997 A22 2.07422 0.00001 0.00000 0.00005 0.00005 2.07427 A23 2.08811 0.00000 0.00000 0.00007 0.00007 2.08818 A24 2.00160 0.00000 0.00000 0.00009 0.00009 2.00169 A25 1.80424 0.00000 0.00000 0.00001 0.00001 1.80425 A26 1.76354 0.00001 0.00000 0.00055 0.00055 1.76409 A27 1.59564 0.00000 0.00000 -0.00060 -0.00060 1.59503 A28 1.80473 -0.00001 0.00000 -0.00033 -0.00033 1.80440 A29 1.59485 0.00000 0.00000 0.00015 0.00015 1.59500 A30 1.76440 0.00000 0.00000 -0.00020 -0.00020 1.76420 D1 3.07224 0.00001 0.00000 0.00036 0.00036 3.07261 D2 0.30427 0.00000 0.00000 -0.00036 -0.00036 0.30391 D3 -0.60046 0.00001 0.00000 0.00034 0.00034 -0.60012 D4 2.91476 0.00000 0.00000 -0.00038 -0.00038 2.91438 D5 -1.12859 0.00000 0.00000 -0.00127 -0.00127 -1.12986 D6 -3.07055 0.00000 0.00000 -0.00138 -0.00138 -3.07192 D7 0.60272 -0.00002 0.00000 -0.00167 -0.00167 0.60105 D8 1.63938 0.00000 0.00000 -0.00055 -0.00055 1.63883 D9 -0.30258 0.00000 0.00000 -0.00066 -0.00066 -0.30324 D10 -2.91250 -0.00001 0.00000 -0.00095 -0.00095 -2.91345 D11 -0.00311 -0.00001 0.00000 0.00199 0.00199 -0.00112 D12 2.09308 0.00000 0.00000 0.00233 0.00233 2.09541 D13 -2.17421 -0.00001 0.00000 0.00228 0.00228 -2.17193 D14 2.16686 0.00002 0.00000 0.00274 0.00274 2.16960 D15 -2.02013 0.00003 0.00000 0.00308 0.00308 -2.01705 D16 -0.00424 0.00003 0.00000 0.00303 0.00303 -0.00121 D17 -2.10057 0.00002 0.00000 0.00268 0.00268 -2.09789 D18 -0.00438 0.00003 0.00000 0.00303 0.00303 -0.00135 D19 2.01151 0.00003 0.00000 0.00297 0.00297 2.01448 D20 1.13160 -0.00001 0.00000 -0.00068 -0.00068 1.13092 D21 -1.63663 -0.00001 0.00000 -0.00054 -0.00054 -1.63718 D22 -0.59974 0.00000 0.00000 -0.00039 -0.00039 -0.60013 D23 2.91521 0.00000 0.00000 -0.00025 -0.00025 2.91495 D24 3.07308 -0.00001 0.00000 -0.00056 -0.00056 3.07253 D25 0.30485 -0.00001 0.00000 -0.00043 -0.00043 0.30442 D26 0.60208 -0.00002 0.00000 -0.00109 -0.00109 0.60098 D27 -3.07131 0.00000 0.00000 -0.00064 -0.00064 -3.07195 D28 -2.91290 -0.00001 0.00000 -0.00120 -0.00120 -2.91410 D29 -0.30310 0.00000 0.00000 -0.00075 -0.00075 -0.30385 D30 1.13130 -0.00001 0.00000 -0.00047 -0.00047 1.13083 D31 -1.63668 -0.00001 0.00000 -0.00119 -0.00119 -1.63786 D32 -0.00264 0.00003 0.00000 0.00171 0.00171 -0.00093 D33 -2.09913 0.00001 0.00000 0.00167 0.00167 -2.09746 D34 2.16834 0.00002 0.00000 0.00157 0.00157 2.16990 D35 -2.17287 0.00000 0.00000 0.00117 0.00117 -2.17171 D36 2.01383 -0.00001 0.00000 0.00112 0.00112 2.01495 D37 -0.00189 -0.00001 0.00000 0.00102 0.00102 -0.00087 D38 2.09450 0.00000 0.00000 0.00124 0.00124 2.09573 D39 -0.00199 -0.00001 0.00000 0.00120 0.00120 -0.00079 D40 -2.01771 -0.00001 0.00000 0.00110 0.00110 -2.01661 D41 -1.12887 -0.00001 0.00000 -0.00109 -0.00109 -1.12996 D42 1.63934 -0.00001 0.00000 -0.00120 -0.00120 1.63814 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004201 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-3.800793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881567 1.025341 3.326897 2 6 0 0.432602 1.271180 2.979271 3 6 0 1.158971 0.380931 2.212315 4 6 0 1.291860 -1.353401 3.459127 5 6 0 0.606453 -0.980739 4.599182 6 6 0 -0.747605 -0.708003 4.574956 7 1 0 -1.395791 1.708309 3.976869 8 1 0 0.984072 1.968932 3.585505 9 1 0 1.180892 -0.570340 5.411713 10 1 0 -1.377323 -1.268293 3.908973 11 1 0 -1.235176 -0.359019 5.465917 12 1 0 -1.513858 0.506934 2.630142 13 1 0 2.196926 0.573615 2.015175 14 1 0 0.652841 -0.176646 1.446195 15 1 0 0.787684 -1.952837 2.723947 16 1 0 2.355458 -1.495867 3.501348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381420 0.000000 3 C 2.412748 1.381440 0.000000 4 C 3.224854 2.803036 2.140118 0.000000 5 C 2.803083 2.779474 2.802954 1.381443 0.000000 6 C 2.140113 2.802903 3.225350 2.412680 1.381464 7 H 1.073934 2.128216 3.376742 4.106773 3.409873 8 H 2.106620 1.076335 2.106653 3.338952 3.141766 9 H 3.338622 3.141323 3.337896 2.106678 1.076389 10 H 2.417714 3.254088 3.468626 2.708161 2.120010 11 H 2.572333 3.409170 4.106749 3.376671 2.128230 12 H 1.074246 2.120063 2.708222 3.467003 3.253615 13 H 3.376655 2.128126 1.073938 2.572457 3.409210 14 H 2.708546 2.120148 1.074244 2.417642 3.254235 15 H 3.466914 3.253545 2.417870 1.074247 2.119982 16 H 4.106734 3.409764 2.572073 1.073928 2.128289 6 7 8 9 10 6 C 0.000000 7 H 2.572240 0.000000 8 H 3.338218 2.425868 0.000000 9 H 2.106706 3.726971 3.133956 0.000000 10 H 1.074245 2.977433 4.020004 3.047922 0.000000 11 H 1.073931 2.552823 3.725636 2.425897 1.808607 12 H 2.417751 1.808567 3.047918 4.019868 2.192141 13 H 4.106737 4.247751 2.425668 3.725243 4.444587 14 H 3.468823 3.762214 3.047928 4.019847 3.373208 15 H 2.707943 4.443125 4.020090 3.047950 2.561277 16 H 3.376739 4.956282 3.727280 2.426047 3.761861 11 12 13 14 15 11 H 0.000000 12 H 2.978114 0.000000 13 H 4.955477 3.761987 0.000000 14 H 4.444776 2.561951 1.808544 0.000000 15 H 3.761730 3.369921 2.978470 2.192188 0.000000 16 H 4.247895 4.443177 2.552763 2.977063 1.808616 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 -1.069371 1.206805 0.178853 2 6 0 -1.389720 0.000856 -0.413924 3 6 0 -1.070716 -1.205942 0.177895 4 6 0 1.069402 -1.206767 0.178845 5 6 0 1.389753 -0.000853 -0.414054 6 6 0 1.070741 1.205912 0.177885 7 1 0 -1.275521 2.124690 -0.339147 8 1 0 -1.567271 0.001393 -1.475514 9 1 0 1.566684 -0.001386 -1.475802 10 1 0 1.097250 1.280745 1.249193 11 1 0 1.277301 2.123151 -0.341089 12 1 0 -1.094891 1.280813 1.250243 13 1 0 -1.277390 -2.123060 -0.341261 14 1 0 -1.097128 -1.281136 1.249179 15 1 0 1.095060 -1.280530 1.250250 16 1 0 1.275372 -2.124743 -0.339053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350233 3.7585657 2.3801939 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 228.8312167434 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) = -231.602802414 A.U. after 9 cycles Convg = 0.9769D-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 -0.000004007 -0.000009346 0.000022750 2 6 -0.000035296 0.000012808 -0.000068604 3 6 0.000015665 -0.000009222 0.000006469 4 6 -0.000001103 0.000019447 0.000010144 5 6 -0.000006130 -0.000000197 -0.000007183 6 6 0.000017817 -0.000002686 -0.000008223 7 1 0.000009514 -0.000003699 0.000011099 8 1 0.000013076 0.000004700 0.000020801 9 1 -0.000008458 -0.000021652 -0.000005880 10 1 -0.000008461 0.000000643 0.000006721 11 1 0.000002692 0.000005521 0.000000076 12 1 0.000003399 0.000009894 -0.000010566 13 1 0.000002213 -0.000005820 0.000006298 14 1 -0.000012248 0.000004564 0.000005865 15 1 0.000009974 -0.000014005 0.000003346 16 1 0.000001352 0.000009050 0.000006886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068604 RMS 0.000014860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021463 RMS 0.000006803 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 23 24 25 27 28 29 30 32 33 34 35 36 37 38 39 40 41 42 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 0 0 ITU= 0 0 Eigenvalues --- -0.20787 0.00257 0.00945 0.01663 0.01752 Eigenvalues --- 0.01961 0.03044 0.03860 0.04014 0.04430 Eigenvalues --- 0.04963 0.05342 0.05685 0.05920 0.06208 Eigenvalues --- 0.06316 0.07009 0.07136 0.07515 0.07799 Eigenvalues --- 0.08741 0.09221 0.11392 0.11688 0.12114 Eigenvalues --- 0.15467 0.18024 0.21574 0.26624 0.35129 Eigenvalues --- 0.37106 0.37299 0.37581 0.37789 0.38161 Eigenvalues --- 0.38342 0.38615 0.38829 0.39089 0.39337 Eigenvalues --- 0.42408 0.447351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.57787 -0.54679 -0.25331 -0.24523 0.23404 R4 D29 D27 A28 A25 1 0.22432 0.10509 0.09830 -0.09235 -0.09117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06205 -0.24523 0.00000 -0.20787 2 R2 -0.00534 0.00261 0.00001 0.00257 3 R3 -0.00587 0.00366 0.00001 0.00945 4 R4 -0.04611 0.22432 0.00000 0.01663 5 R5 -0.00691 -0.00363 -0.00001 0.01752 6 R6 0.58988 -0.54679 -0.00001 0.01961 7 R7 -0.00948 -0.00328 0.00000 0.03044 8 R8 -0.00891 -0.00338 0.00000 0.03860 9 R9 -0.04609 0.23404 -0.00002 0.04014 10 R10 -0.00891 -0.00324 0.00001 0.04430 11 R11 -0.00948 -0.00279 0.00000 0.04963 12 R12 0.06205 -0.25331 0.00001 0.05342 13 R13 -0.00690 0.00406 -0.00001 0.05685 14 R14 -0.00587 0.00224 0.00000 0.05920 15 R15 -0.00534 0.00232 0.00000 0.06208 16 R16 -0.57956 0.57787 0.00000 0.06316 17 A1 -0.04817 0.02454 0.00000 0.07009 18 A2 -0.01822 0.03045 0.00001 0.07136 19 A3 -0.01150 -0.00521 0.00000 0.07515 20 A4 -0.01319 0.00875 -0.00001 0.07799 21 A5 0.00464 -0.01738 0.00001 0.08741 22 A6 0.00795 0.00251 -0.00001 0.09221 23 A7 -0.10293 0.08596 -0.00001 0.11392 24 A8 0.03537 -0.02481 0.00002 0.11688 25 A9 0.01176 -0.04332 -0.00001 0.12114 26 A10 -0.03744 -0.02158 0.00000 0.15467 27 A11 -0.00833 0.05582 0.00000 0.18024 28 A12 0.03084 0.00644 0.00002 0.21574 29 A13 -0.10293 0.08616 0.00000 0.26624 30 A14 -0.00834 0.03828 0.00002 0.35129 31 A15 -0.03744 -0.01708 0.00000 0.37106 32 A16 0.01173 -0.02970 0.00000 0.37299 33 A17 0.03536 -0.02979 -0.00001 0.37581 34 A18 0.03083 0.00436 0.00000 0.37789 35 A19 -0.01331 0.00355 0.00000 0.38161 36 A20 0.00801 0.00065 0.00001 0.38342 37 A21 0.00470 -0.00197 0.00000 0.38615 38 A22 -0.01828 0.05765 0.00001 0.38829 39 A23 -0.04815 0.02219 0.00000 0.39089 40 A24 -0.01151 -0.00707 -0.00001 0.39337 41 A25 0.11745 -0.09117 0.00000 0.42408 42 A26 0.04112 0.01425 -0.00001 0.44735 43 A27 -0.00939 -0.01850 0.000001000.00000 44 A28 0.11745 -0.09235 0.000001000.00000 45 A29 -0.00935 -0.04387 0.000001000.00000 46 A30 0.04110 -0.00415 0.000001000.00000 47 D1 0.15859 -0.08053 0.000001000.00000 48 D2 0.15856 -0.06241 0.000001000.00000 49 D3 -0.00516 0.02045 0.000001000.00000 50 D4 -0.00520 0.03858 0.000001000.00000 51 D5 0.06349 -0.04389 0.000001000.00000 52 D6 0.16562 -0.06563 0.000001000.00000 53 D7 -0.00395 0.05945 0.000001000.00000 54 D8 0.06286 -0.06606 0.000001000.00000 55 D9 0.16499 -0.08780 0.000001000.00000 56 D10 -0.00458 0.03729 0.000001000.00000 57 D11 0.00003 -0.00205 0.000001000.00000 58 D12 -0.00727 -0.00758 0.000001000.00000 59 D13 0.01796 0.00357 0.000001000.00000 60 D14 -0.01795 -0.00413 0.000001000.00000 61 D15 -0.02526 -0.00966 0.000001000.00000 62 D16 -0.00003 0.00150 0.000001000.00000 63 D17 0.00728 0.01265 0.000001000.00000 64 D18 -0.00002 0.00712 0.000001000.00000 65 D19 0.02521 0.01827 0.000001000.00000 66 D20 -0.06346 0.05097 0.000001000.00000 67 D21 -0.06284 0.04472 0.000001000.00000 68 D22 0.00396 -0.03611 0.000001000.00000 69 D23 0.00459 -0.04236 0.000001000.00000 70 D24 -0.16562 0.07611 0.000001000.00000 71 D25 -0.16499 0.06985 0.000001000.00000 72 D26 0.00514 -0.04942 0.000001000.00000 73 D27 -0.15860 0.09830 0.000001000.00000 74 D28 0.00518 -0.04263 0.000001000.00000 75 D29 -0.15856 0.10509 0.000001000.00000 76 D30 0.04774 -0.04588 0.000001000.00000 77 D31 0.04771 -0.02775 0.000001000.00000 78 D32 -0.00006 0.00599 0.000001000.00000 79 D33 0.00218 -0.02602 0.000001000.00000 80 D34 0.01118 -0.00824 0.000001000.00000 81 D35 -0.01125 0.00935 0.000001000.00000 82 D36 -0.00901 -0.02265 0.000001000.00000 83 D37 -0.00001 -0.00487 0.000001000.00000 84 D38 -0.00225 0.01721 0.000001000.00000 85 D39 -0.00001 -0.01480 0.000001000.00000 86 D40 0.00900 0.00298 0.000001000.00000 87 D41 -0.04777 0.03877 0.000001000.00000 88 D42 -0.04772 0.04555 0.000001000.00000 RFO step: Lambda0=1.528276117D-11 Lambda=-1.22030148D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064155 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00000 0.00000 0.00009 0.00009 2.61059 R2 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.61054 0.00000 0.00000 0.00002 0.00002 2.61056 R5 2.03398 0.00002 0.00000 0.00000 0.00000 2.03398 R6 4.04424 0.00000 0.00000 -0.00020 -0.00020 4.04404 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61055 -0.00002 0.00000 0.00001 0.00001 2.61056 R10 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61059 -0.00001 0.00000 -0.00002 -0.00002 2.61057 R13 2.03408 -0.00002 0.00000 0.00003 0.00003 2.03411 R14 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02943 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04423 0.00000 0.00000 -0.00023 -0.00023 4.04400 A1 2.08822 0.00000 0.00000 -0.00011 -0.00011 2.08811 A2 2.07442 0.00000 0.00000 0.00003 0.00003 2.07444 A3 2.00161 0.00000 0.00000 -0.00003 -0.00003 2.00159 A4 2.12379 0.00001 0.00000 -0.00006 -0.00006 2.12372 A5 2.04997 -0.00001 0.00000 -0.00009 -0.00009 2.04988 A6 2.04999 -0.00001 0.00000 -0.00002 -0.00002 2.04998 A7 1.80436 0.00000 0.00000 0.00003 0.00003 1.80439 A8 2.08803 0.00000 0.00000 0.00008 0.00008 2.08811 A9 2.07453 0.00000 0.00000 -0.00014 -0.00014 2.07439 A10 1.76433 0.00000 0.00000 -0.00022 -0.00022 1.76412 A11 1.59492 0.00000 0.00000 0.00018 0.00018 1.59509 A12 2.00157 0.00000 0.00000 0.00006 0.00006 2.00163 A13 1.80428 0.00000 0.00000 0.00010 0.00010 1.80438 A14 1.59515 0.00000 0.00000 -0.00007 -0.00007 1.59508 A15 1.76390 0.00000 0.00000 0.00012 0.00012 1.76402 A16 2.07425 0.00000 0.00000 0.00012 0.00012 2.07437 A17 2.08831 0.00000 0.00000 -0.00017 -0.00017 2.08814 A18 2.00170 0.00000 0.00000 -0.00001 -0.00001 2.00169 A19 2.12362 0.00001 0.00000 0.00008 0.00008 2.12370 A20 2.04996 -0.00001 0.00000 -0.00005 -0.00005 2.04991 A21 2.04997 -0.00001 0.00000 -0.00001 -0.00001 2.04996 A22 2.07427 0.00001 0.00000 0.00003 0.00003 2.07430 A23 2.08818 0.00000 0.00000 -0.00003 -0.00003 2.08815 A24 2.00169 0.00000 0.00000 -0.00002 -0.00002 2.00167 A25 1.80425 0.00000 0.00000 0.00013 0.00013 1.80438 A26 1.76409 0.00000 0.00000 0.00004 0.00004 1.76414 A27 1.59503 0.00001 0.00000 0.00005 0.00005 1.59508 A28 1.80440 0.00000 0.00000 0.00001 0.00001 1.80440 A29 1.59500 0.00000 0.00000 0.00017 0.00017 1.59517 A30 1.76420 0.00000 0.00000 -0.00014 -0.00014 1.76407 D1 3.07261 -0.00002 0.00000 -0.00050 -0.00050 3.07211 D2 0.30391 0.00000 0.00000 0.00002 0.00002 0.30393 D3 -0.60012 -0.00002 0.00000 -0.00073 -0.00073 -0.60084 D4 2.91438 0.00000 0.00000 -0.00021 -0.00021 2.91416 D5 -1.12986 0.00001 0.00000 -0.00037 -0.00037 -1.13023 D6 -3.07192 0.00001 0.00000 -0.00016 -0.00016 -3.07208 D7 0.60105 0.00001 0.00000 -0.00018 -0.00018 0.60087 D8 1.63883 -0.00001 0.00000 -0.00090 -0.00090 1.63793 D9 -0.30324 0.00000 0.00000 -0.00069 -0.00069 -0.30392 D10 -2.91345 -0.00001 0.00000 -0.00071 -0.00071 -2.91416 D11 -0.00112 0.00000 0.00000 0.00109 0.00109 -0.00003 D12 2.09541 0.00000 0.00000 0.00120 0.00120 2.09662 D13 -2.17193 0.00001 0.00000 0.00119 0.00119 -2.17074 D14 2.16960 0.00000 0.00000 0.00110 0.00110 2.17070 D15 -2.01705 0.00000 0.00000 0.00121 0.00121 -2.01584 D16 -0.00121 0.00000 0.00000 0.00120 0.00120 -0.00002 D17 -2.09789 0.00001 0.00000 0.00117 0.00117 -2.09672 D18 -0.00135 0.00001 0.00000 0.00129 0.00129 -0.00007 D19 2.01448 0.00001 0.00000 0.00127 0.00127 2.01576 D20 1.13092 -0.00001 0.00000 -0.00065 -0.00065 1.13028 D21 -1.63718 -0.00001 0.00000 -0.00070 -0.00070 -1.63788 D22 -0.60013 -0.00001 0.00000 -0.00066 -0.00066 -0.60079 D23 2.91495 -0.00001 0.00000 -0.00071 -0.00071 2.91424 D24 3.07253 0.00000 0.00000 -0.00051 -0.00051 3.07202 D25 0.30442 0.00000 0.00000 -0.00056 -0.00056 0.30386 D26 0.60098 0.00000 0.00000 -0.00009 -0.00009 0.60089 D27 -3.07195 0.00001 0.00000 -0.00013 -0.00013 -3.07208 D28 -2.91410 0.00000 0.00000 -0.00005 -0.00005 -2.91415 D29 -0.30385 0.00000 0.00000 -0.00009 -0.00009 -0.30394 D30 1.13083 -0.00001 0.00000 -0.00059 -0.00059 1.13025 D31 -1.63786 0.00000 0.00000 -0.00007 -0.00007 -1.63793 D32 -0.00093 0.00001 0.00000 0.00094 0.00094 0.00000 D33 -2.09746 0.00000 0.00000 0.00085 0.00085 -2.09661 D34 2.16990 0.00000 0.00000 0.00084 0.00084 2.17075 D35 -2.17171 0.00001 0.00000 0.00099 0.00099 -2.17072 D36 2.01495 0.00000 0.00000 0.00090 0.00090 2.01585 D37 -0.00087 0.00000 0.00000 0.00090 0.00090 0.00003 D38 2.09573 0.00000 0.00000 0.00100 0.00100 2.09673 D39 -0.00079 -0.00001 0.00000 0.00091 0.00091 0.00012 D40 -2.01661 0.00000 0.00000 0.00091 0.00091 -2.01571 D41 -1.12996 0.00000 0.00000 -0.00031 -0.00031 -1.13027 D42 1.63814 0.00000 0.00000 -0.00027 -0.00027 1.63787 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002065 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-6.101501D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881455 1.025602 3.327223 2 6 0 0.432684 1.271189 2.979120 3 6 0 1.158605 0.380640 2.212071 4 6 0 1.292256 -1.353158 3.459364 5 6 0 0.606311 -0.980722 4.599178 6 6 0 -0.747763 -0.708163 4.574516 7 1 0 -1.395126 1.708586 3.977621 8 1 0 0.984526 1.968605 3.585400 9 1 0 1.180407 -0.570373 5.411999 10 1 0 -1.377192 -1.268373 3.908189 11 1 0 -1.235685 -0.359472 5.465401 12 1 0 -1.514258 0.507772 2.630502 13 1 0 2.196496 0.573074 2.014357 14 1 0 0.651930 -0.177040 1.446381 15 1 0 0.788777 -1.953099 2.724123 16 1 0 2.355926 -1.494971 3.502087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381467 0.000000 3 C 2.412755 1.381450 0.000000 4 C 3.225056 2.802981 2.140014 0.000000 5 C 2.802973 2.779539 2.802965 1.381450 0.000000 6 C 2.139990 2.802959 3.225039 2.412728 1.381453 7 H 1.073937 2.128194 3.376707 4.106688 3.409466 8 H 2.106607 1.076334 2.106650 3.338367 3.141547 9 H 3.338369 3.141551 3.338329 2.106667 1.076406 10 H 2.417768 3.253952 3.467900 2.708244 2.120023 11 H 2.572104 3.409415 4.106647 3.376697 2.128202 12 H 1.074248 2.120124 2.708403 3.467938 3.253938 13 H 3.376711 2.128183 1.073936 2.572171 3.409438 14 H 2.708355 2.120077 1.074247 2.417720 3.253938 15 H 3.467862 3.253899 2.417707 1.074244 2.120057 16 H 4.106642 3.409398 2.572087 1.073932 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.572167 0.000000 8 H 3.338302 2.425735 0.000000 9 H 2.106705 3.726187 3.133886 0.000000 10 H 1.074248 2.977823 4.019942 3.047944 0.000000 11 H 1.073932 2.552602 3.726081 2.425867 1.808601 12 H 2.417685 1.808556 3.047915 4.019993 2.192250 13 H 4.106658 4.247768 2.425810 3.726107 4.443959 14 H 3.467919 3.762074 3.047920 4.019966 3.371772 15 H 2.708278 4.443942 4.019935 3.047947 2.561695 16 H 3.376693 4.955734 3.726129 2.425796 3.761972 11 12 13 14 15 11 H 0.000000 12 H 2.977645 0.000000 13 H 4.955725 3.762126 0.000000 14 H 4.443973 2.561929 1.808577 0.000000 15 H 3.762007 3.371738 2.977749 2.192199 0.000000 16 H 4.247779 4.443980 2.552561 2.977662 1.808609 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 -1.070039 1.206341 0.178373 2 6 0 -1.389772 -0.000054 -0.413940 3 6 0 -1.069955 -1.206414 0.178358 4 6 0 1.070059 -1.206326 0.178377 5 6 0 1.389768 0.000045 -0.413957 6 6 0 1.069951 1.206402 0.178354 7 1 0 -1.276412 2.123841 -0.340228 8 1 0 -1.566963 -0.000007 -1.475588 9 1 0 1.566922 0.000011 -1.475685 10 1 0 1.096135 1.280877 1.249697 11 1 0 1.276189 2.123935 -0.340232 12 1 0 -1.096115 1.280947 1.249709 13 1 0 -1.276235 -2.123928 -0.340251 14 1 0 -1.096061 -1.280982 1.249696 15 1 0 1.096138 -1.280818 1.249718 16 1 0 1.276326 -2.123844 -0.340221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349685 3.7587203 2.3802213 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 228.8319444016 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) = -231.602802480 A.U. after 8 cycles Convg = 0.6802D-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 0.000008078 0.000000376 0.000009050 2 6 -0.000039810 -0.000033423 -0.000031278 3 6 0.000002525 0.000016479 0.000005465 4 6 -0.000000126 0.000011359 0.000014537 5 6 0.000013911 -0.000001440 0.000001131 6 6 0.000007502 0.000004982 0.000002700 7 1 0.000004876 -0.000002975 0.000006146 8 1 0.000016502 0.000017799 0.000007091 9 1 -0.000018169 -0.000014207 -0.000017433 10 1 -0.000005190 0.000001713 0.000002529 11 1 0.000000954 0.000002393 0.000000564 12 1 0.000006898 0.000003776 -0.000007993 13 1 0.000001768 -0.000003007 0.000006138 14 1 -0.000002550 0.000003546 -0.000000024 15 1 0.000002399 -0.000006580 0.000001141 16 1 0.000000433 -0.000000792 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039810 RMS 0.000011722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028270 RMS 0.000005955 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 23 24 25 27 28 29 30 32 33 34 35 36 37 38 39 40 41 42 43 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 0 0 ITU= 0 0 0 Eigenvalues --- -0.20797 0.00296 0.00931 0.01677 0.01734 Eigenvalues --- 0.01972 0.03082 0.03829 0.03899 0.04404 Eigenvalues --- 0.04963 0.05321 0.05688 0.05922 0.06205 Eigenvalues --- 0.06314 0.06996 0.07126 0.07527 0.07796 Eigenvalues --- 0.08745 0.09140 0.11273 0.11522 0.12161 Eigenvalues --- 0.15456 0.18022 0.21588 0.26642 0.35101 Eigenvalues --- 0.37105 0.37299 0.37582 0.37789 0.38165 Eigenvalues --- 0.38340 0.38616 0.38832 0.39090 0.39342 Eigenvalues --- 0.42409 0.447331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R9 1 0.57583 -0.54900 -0.25285 -0.24491 0.23457 R4 D29 D27 A28 A25 1 0.22488 0.10444 0.09675 -0.09254 -0.09034 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06205 -0.24491 -0.00001 -0.20797 2 R2 -0.00534 0.00266 0.00000 0.00296 3 R3 -0.00587 0.00359 0.00000 0.00931 4 R4 -0.04610 0.22488 0.00000 0.01677 5 R5 -0.00691 -0.00458 0.00001 0.01734 6 R6 0.58988 -0.54900 0.00000 0.01972 7 R7 -0.00948 -0.00319 0.00000 0.03082 8 R8 -0.00891 -0.00336 -0.00001 0.03829 9 R9 -0.04610 0.23457 0.00000 0.03899 10 R10 -0.00891 -0.00322 0.00000 0.04404 11 R11 -0.00948 -0.00273 0.00000 0.04963 12 R12 0.06205 -0.25285 0.00000 0.05321 13 R13 -0.00690 0.00487 -0.00001 0.05688 14 R14 -0.00587 0.00219 0.00000 0.05922 15 R15 -0.00534 0.00231 0.00000 0.06205 16 R16 -0.57957 0.57583 -0.00001 0.06314 17 A1 -0.04816 0.02493 0.00000 0.06996 18 A2 -0.01826 0.03020 0.00001 0.07126 19 A3 -0.01151 -0.00560 0.00000 0.07527 20 A4 -0.01325 0.00704 -0.00001 0.07796 21 A5 0.00467 -0.01492 0.00000 0.08745 22 A6 0.00797 0.00324 0.00000 0.09140 23 A7 -0.10293 0.08661 0.00001 0.11273 24 A8 0.03537 -0.02519 -0.00001 0.11522 25 A9 0.01175 -0.04303 -0.00001 0.12161 26 A10 -0.03745 -0.02111 0.00001 0.15456 27 A11 -0.00833 0.05615 0.00000 0.18022 28 A12 0.03084 0.00580 0.00002 0.21588 29 A13 -0.10293 0.08617 0.00000 0.26642 30 A14 -0.00833 0.04040 0.00004 0.35101 31 A15 -0.03745 -0.01617 0.00000 0.37105 32 A16 0.01175 -0.03034 0.00000 0.37299 33 A17 0.03536 -0.03037 0.00000 0.37582 34 A18 0.03084 0.00408 0.00000 0.37789 35 A19 -0.01325 0.00234 -0.00001 0.38165 36 A20 0.00797 0.00186 0.00000 0.38340 37 A21 0.00467 -0.00176 0.00000 0.38616 38 A22 -0.01827 0.05703 0.00000 0.38832 39 A23 -0.04816 0.02204 0.00000 0.39090 40 A24 -0.01152 -0.00691 0.00000 0.39342 41 A25 0.11745 -0.09034 -0.00001 0.42409 42 A26 0.04112 0.01459 -0.00002 0.44733 43 A27 -0.00938 -0.01926 0.000001000.00000 44 A28 0.11745 -0.09254 0.000001000.00000 45 A29 -0.00937 -0.04373 0.000001000.00000 46 A30 0.04112 -0.00289 0.000001000.00000 47 D1 0.15859 -0.07927 0.000001000.00000 48 D2 0.15855 -0.06576 0.000001000.00000 49 D3 -0.00515 0.02102 0.000001000.00000 50 D4 -0.00519 0.03452 0.000001000.00000 51 D5 0.06347 -0.04324 0.000001000.00000 52 D6 0.16562 -0.06583 0.000001000.00000 53 D7 -0.00396 0.06096 0.000001000.00000 54 D8 0.06284 -0.06043 0.000001000.00000 55 D9 0.16498 -0.08303 0.000001000.00000 56 D10 -0.00459 0.04377 0.000001000.00000 57 D11 0.00000 -0.00262 0.000001000.00000 58 D12 -0.00728 -0.00821 0.000001000.00000 59 D13 0.01796 0.00325 0.000001000.00000 60 D14 -0.01796 -0.00468 0.000001000.00000 61 D15 -0.02524 -0.01027 0.000001000.00000 62 D16 0.00000 0.00119 0.000001000.00000 63 D17 0.00728 0.01156 0.000001000.00000 64 D18 0.00000 0.00596 0.000001000.00000 65 D19 0.02523 0.01743 0.000001000.00000 66 D20 -0.06347 0.05188 0.000001000.00000 67 D21 -0.06284 0.04493 0.000001000.00000 68 D22 0.00396 -0.03753 0.000001000.00000 69 D23 0.00459 -0.04448 0.000001000.00000 70 D24 -0.16562 0.07785 0.000001000.00000 71 D25 -0.16499 0.07090 0.000001000.00000 72 D26 0.00515 -0.04975 0.000001000.00000 73 D27 -0.15859 0.09675 0.000001000.00000 74 D28 0.00519 -0.04207 0.000001000.00000 75 D29 -0.15855 0.10444 0.000001000.00000 76 D30 0.04775 -0.04580 0.000001000.00000 77 D31 0.04771 -0.03230 0.000001000.00000 78 D32 0.00000 0.00519 0.000001000.00000 79 D33 0.00221 -0.02616 0.000001000.00000 80 D34 0.01121 -0.00873 0.000001000.00000 81 D35 -0.01121 0.00766 0.000001000.00000 82 D36 -0.00901 -0.02369 0.000001000.00000 83 D37 0.00000 -0.00626 0.000001000.00000 84 D38 -0.00221 0.01605 0.000001000.00000 85 D39 0.00000 -0.01530 0.000001000.00000 86 D40 0.00901 0.00213 0.000001000.00000 87 D41 -0.04775 0.03859 0.000001000.00000 88 D42 -0.04771 0.04627 0.000001000.00000 RFO step: Lambda0=1.743367117D-10 Lambda=-1.91150654D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00002 0.00000 -0.00005 -0.00005 2.61054 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03004 R4 2.61056 -0.00001 0.00000 -0.00003 -0.00003 2.61054 R5 2.03398 0.00002 0.00000 0.00007 0.00007 2.03405 R6 4.04404 0.00001 0.00000 -0.00005 -0.00005 4.04399 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 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R10 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61057 0.00000 0.00000 -0.00002 -0.00002 2.61055 R13 2.03411 -0.00003 0.00000 -0.00008 -0.00008 2.03403 R14 2.03003 0.00000 0.00000 0.00000 0.00000 2.03004 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04400 0.00000 0.00000 -0.00005 -0.00005 4.04394 A1 2.08811 0.00000 0.00000 -0.00002 -0.00002 2.08809 A2 2.07444 -0.00001 0.00000 -0.00006 -0.00006 2.07439 A3 2.00159 0.00000 0.00000 0.00004 0.00004 2.00163 A4 2.12372 0.00001 0.00000 0.00007 0.00007 2.12380 A5 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A6 2.04998 -0.00001 0.00000 -0.00010 -0.00010 2.04988 A7 1.80439 0.00000 0.00000 -0.00001 -0.00001 1.80438 A8 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A9 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A10 1.76412 0.00000 0.00000 -0.00007 -0.00007 1.76405 A11 1.59509 0.00000 0.00000 0.00004 0.00004 1.59514 A12 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A13 1.80438 0.00000 0.00000 0.00004 0.00004 1.80442 A14 1.59508 0.00000 0.00000 0.00002 0.00002 1.59510 A15 1.76402 0.00000 0.00000 0.00001 0.00001 1.76403 A16 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A17 2.08814 0.00000 0.00000 -0.00003 -0.00003 2.08811 A18 2.00169 0.00000 0.00000 -0.00003 -0.00003 2.00167 A19 2.12370 0.00001 0.00000 0.00007 0.00007 2.12377 A20 2.04991 0.00000 0.00000 0.00001 0.00001 2.04992 A21 2.04996 -0.00001 0.00000 -0.00008 -0.00008 2.04989 A22 2.07430 0.00000 0.00000 0.00008 0.00008 2.07438 A23 2.08815 0.00000 0.00000 -0.00003 -0.00003 2.08812 A24 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A25 1.80438 0.00000 0.00000 0.00003 0.00003 1.80441 A26 1.76414 0.00000 0.00000 -0.00003 -0.00003 1.76411 A27 1.59508 0.00000 0.00000 0.00007 0.00007 1.59515 A28 1.80440 0.00000 0.00000 0.00001 0.00001 1.80441 A29 1.59517 0.00000 0.00000 -0.00002 -0.00002 1.59515 A30 1.76407 0.00000 0.00000 -0.00004 -0.00004 1.76403 D1 3.07211 -0.00001 0.00000 -0.00009 -0.00009 3.07202 D2 0.30393 0.00000 0.00000 -0.00002 -0.00002 0.30391 D3 -0.60084 -0.00001 0.00000 -0.00014 -0.00014 -0.60099 D4 2.91416 0.00000 0.00000 -0.00008 -0.00008 2.91409 D5 -1.13023 0.00000 0.00000 0.00004 0.00004 -1.13019 D6 -3.07208 0.00001 0.00000 0.00012 0.00012 -3.07196 D7 0.60087 0.00000 0.00000 0.00008 0.00008 0.60095 D8 1.63793 0.00000 0.00000 -0.00001 -0.00001 1.63792 D9 -0.30392 0.00000 0.00000 0.00008 0.00008 -0.30385 D10 -2.91416 0.00000 0.00000 0.00004 0.00004 -2.91412 D11 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D12 2.09662 0.00000 0.00000 0.00008 0.00008 2.09670 D13 -2.17074 0.00000 0.00000 0.00006 0.00006 -2.17068 D14 2.17070 0.00000 0.00000 0.00002 0.00002 2.17072 D15 -2.01584 0.00000 0.00000 0.00005 0.00005 -2.01579 D16 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D17 -2.09672 0.00000 0.00000 0.00005 0.00005 -2.09667 D18 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D19 2.01576 0.00000 0.00000 0.00006 0.00006 2.01582 D20 1.13028 -0.00001 0.00000 -0.00012 -0.00012 1.13016 D21 -1.63788 0.00000 0.00000 -0.00010 -0.00010 -1.63798 D22 -0.60079 -0.00001 0.00000 -0.00017 -0.00017 -0.60096 D23 2.91424 0.00000 0.00000 -0.00015 -0.00015 2.91409 D24 3.07202 0.00000 0.00000 -0.00009 -0.00009 3.07192 D25 0.30386 0.00000 0.00000 -0.00008 -0.00008 0.30378 D26 0.60089 0.00000 0.00000 0.00009 0.00009 0.60098 D27 -3.07208 0.00000 0.00000 0.00014 0.00014 -3.07195 D28 -2.91415 0.00000 0.00000 0.00009 0.00009 -2.91406 D29 -0.30394 0.00000 0.00000 0.00014 0.00014 -0.30380 D30 1.13025 0.00000 0.00000 -0.00007 -0.00007 1.13018 D31 -1.63793 0.00000 0.00000 0.00000 0.00000 -1.63793 D32 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D33 -2.09661 0.00000 0.00000 -0.00004 -0.00004 -2.09665 D34 2.17075 0.00000 0.00000 -0.00001 -0.00001 2.17074 D35 -2.17072 0.00000 0.00000 0.00005 0.00005 -2.17067 D36 2.01585 0.00000 0.00000 -0.00002 -0.00002 2.01583 D37 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D38 2.09673 0.00000 0.00000 0.00000 0.00000 2.09673 D39 0.00012 -0.00001 0.00000 -0.00008 -0.00008 0.00005 D40 -2.01571 0.00000 0.00000 -0.00005 -0.00005 -2.01575 D41 -1.13027 0.00000 0.00000 0.00008 0.00008 -1.13019 D42 1.63787 0.00000 0.00000 0.00009 0.00009 1.63796 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-9.470464D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.54 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0868 1.07 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.07 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5042 1.3552 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0763 1.0919 1.07 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5481 3.444 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.07 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.07 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5042 1.3552 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.098 1.07 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.07 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3335 1.54 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.07 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0885 1.07 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.07 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.362 1.54 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6396 121.8701 111.7843 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8569 121.6515 111.7843 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6826 116.4778 109.4712 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6803 125.2867 120.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4497 118.9815 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4549 115.7271 120.0 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.384 100.0 59.6581 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6401 112.9112 120.0 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.854 113.0432 120.0 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0765 111.4155 100.0001 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3922 112.9151 109.3606 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6848 106.66 120.0 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3831 100.0 59.6581 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3914 112.9151 109.3606 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0711 111.4155 99.9999 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8524 113.0432 120.0 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6415 112.9112 120.0 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6885 106.66 120.0 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.679 125.2867 120.0 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4511 115.7271 120.0 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4543 118.9815 120.0 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8487 121.6515 111.7843 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6419 121.8701 111.7843 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6874 116.4778 109.4712 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3833 61.0379 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0775 98.0317 111.7843 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3913 111.956 111.7843 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3846 61.0379 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3963 111.956 111.7843 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0736 98.0318 111.7843 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.019 179.564 -122.183 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4139 0.3843 57.817 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4258 -0.714 0.9304 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9692 -179.8938 -179.0696 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7574 -118.5281 -96.0622 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0175 122.9796 179.9999 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.427 1.7806 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8465 60.6754 83.9378 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4135 -57.8168 -0.0001 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.969 -179.0159 -180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0019 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1272 120.4014 114.1048 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3745 -119.5896 -119.018 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3717 119.5896 119.0179 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4992 -120.009 -126.8773 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0009 0.0 -0.0001 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1331 -120.4014 -114.1048 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0039 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4943 120.009 126.8772 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7601 118.5281 96.0622 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8435 -60.6754 -83.9378 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4225 -1.7806 -0.0001 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9739 179.0159 179.9999 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0135 -122.9796 179.9999 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.41 57.8168 -0.0001 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4284 0.714 -0.9304 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0174 -179.564 122.183 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9687 179.8938 179.0696 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4145 -0.3843 -57.817 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7583 98.5416 119.3737 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8468 -80.6382 -60.6263 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0001 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1268 -115.0587 -118.4433 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3747 122.0966 118.4433 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3732 -122.0966 -118.4433 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5 122.8447 123.1134 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0015 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1339 115.0587 118.4433 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0071 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4914 -122.8447 -123.1134 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7596 -98.5416 -119.3737 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8433 80.6382 60.6263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881455 1.025602 3.327223 2 6 0 0.432684 1.271189 2.979120 3 6 0 1.158605 0.380640 2.212071 4 6 0 1.292256 -1.353158 3.459364 5 6 0 0.606311 -0.980722 4.599178 6 6 0 -0.747763 -0.708163 4.574516 7 1 0 -1.395126 1.708586 3.977621 8 1 0 0.984526 1.968605 3.585400 9 1 0 1.180407 -0.570373 5.411999 10 1 0 -1.377192 -1.268373 3.908189 11 1 0 -1.235685 -0.359472 5.465401 12 1 0 -1.514258 0.507772 2.630502 13 1 0 2.196496 0.573074 2.014357 14 1 0 0.651930 -0.177040 1.446381 15 1 0 0.788777 -1.953099 2.724123 16 1 0 2.355926 -1.494971 3.502087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381467 0.000000 3 C 2.412755 1.381450 0.000000 4 C 3.225056 2.802981 2.140014 0.000000 5 C 2.802973 2.779539 2.802965 1.381450 0.000000 6 C 2.139990 2.802959 3.225039 2.412728 1.381453 7 H 1.073937 2.128194 3.376707 4.106688 3.409466 8 H 2.106607 1.076334 2.106650 3.338367 3.141547 9 H 3.338369 3.141551 3.338329 2.106667 1.076406 10 H 2.417768 3.253952 3.467900 2.708244 2.120023 11 H 2.572104 3.409415 4.106647 3.376697 2.128202 12 H 1.074248 2.120124 2.708403 3.467938 3.253938 13 H 3.376711 2.128183 1.073936 2.572171 3.409438 14 H 2.708355 2.120077 1.074247 2.417720 3.253938 15 H 3.467862 3.253899 2.417707 1.074244 2.120057 16 H 4.106642 3.409398 2.572087 1.073932 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.572167 0.000000 8 H 3.338302 2.425735 0.000000 9 H 2.106705 3.726187 3.133886 0.000000 10 H 1.074248 2.977823 4.019942 3.047944 0.000000 11 H 1.073932 2.552602 3.726081 2.425867 1.808601 12 H 2.417685 1.808556 3.047915 4.019993 2.192250 13 H 4.106658 4.247768 2.425810 3.726107 4.443959 14 H 3.467919 3.762074 3.047920 4.019966 3.371772 15 H 2.708278 4.443942 4.019935 3.047947 2.561695 16 H 3.376693 4.955734 3.726129 2.425796 3.761972 11 12 13 14 15 11 H 0.000000 12 H 2.977645 0.000000 13 H 4.955725 3.762126 0.000000 14 H 4.443973 2.561929 1.808577 0.000000 15 H 3.762007 3.371738 2.977749 2.192199 0.000000 16 H 4.247779 4.443980 2.552561 2.977662 1.808609 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 -1.070039 1.206341 0.178373 2 6 0 -1.389772 -0.000054 -0.413940 3 6 0 -1.069955 -1.206414 0.178358 4 6 0 1.070059 -1.206326 0.178377 5 6 0 1.389768 0.000045 -0.413957 6 6 0 1.069951 1.206402 0.178354 7 1 0 -1.276412 2.123841 -0.340228 8 1 0 -1.566963 -0.000007 -1.475588 9 1 0 1.566922 0.000011 -1.475685 10 1 0 1.096135 1.280877 1.249697 11 1 0 1.276189 2.123935 -0.340232 12 1 0 -1.096115 1.280947 1.249709 13 1 0 -1.276235 -2.123928 -0.340251 14 1 0 -1.096061 -1.280982 1.249696 15 1 0 1.096138 -1.280818 1.249718 16 1 0 1.276326 -2.123844 -0.340221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349685 3.7587203 2.3802213 ********************************************************************** 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 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52287 -0.50443 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35700 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84104 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12985 1.16179 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25783 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37360 1.40832 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46678 1.47396 1.61231 1.78593 Alpha virt. eigenvalues -- 1.84853 1.86657 1.97389 2.11067 2.63465 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342112 0.439226 -0.105811 -0.020008 -0.032994 0.081188 2 C 0.439226 5.281972 0.439243 -0.032993 -0.086040 -0.032995 3 C -0.105811 0.439243 5.342120 0.081156 -0.032993 -0.020009 4 C -0.020008 -0.032993 0.081156 5.342127 0.439240 -0.105822 5 C -0.032994 -0.086040 -0.032993 0.439240 5.281999 0.439216 6 C 0.081188 -0.032995 -0.020009 -0.105822 0.439216 5.342123 7 H 0.392457 -0.044226 0.003247 0.000120 0.000417 -0.009489 8 H -0.043470 0.407759 -0.043462 0.000474 -0.000292 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043467 0.407750 -0.043460 10 H -0.016282 -0.000075 0.000333 0.000908 -0.054313 0.395190 11 H -0.009492 0.000417 0.000120 0.003247 -0.044222 0.392458 12 H 0.395185 -0.054294 0.000909 0.000333 -0.000075 -0.016284 13 H 0.003247 -0.044226 0.392458 -0.009488 0.000417 0.000120 14 H 0.000908 -0.054302 0.395190 -0.016282 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016283 0.395190 -0.054307 0.000909 16 H 0.000120 0.000417 -0.009491 0.392459 -0.044224 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043470 0.000474 -0.016282 -0.009492 0.395185 2 C -0.044226 0.407759 -0.000293 -0.000075 0.000417 -0.054294 3 C 0.003247 -0.043462 0.000474 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043467 0.000908 0.003247 0.000333 5 C 0.000417 -0.000292 0.407750 -0.054313 -0.044222 -0.000075 6 C -0.009489 0.000474 -0.043460 0.395190 0.392458 -0.016284 7 H 0.468346 -0.002369 -0.000007 0.000226 -0.000081 -0.023489 8 H -0.002369 0.469726 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469748 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477438 -0.023483 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023483 0.468327 0.000226 12 H -0.023489 0.002373 -0.000006 -0.001575 0.000226 0.477433 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000333 0.000120 2 C -0.044226 -0.054302 -0.000075 0.000417 3 C 0.392458 0.395190 -0.016283 -0.009491 4 C -0.009488 -0.016282 0.395190 0.392459 5 C 0.000417 -0.000075 -0.054307 -0.044224 6 C 0.000120 0.000333 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468340 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477430 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477428 -0.023482 16 H -0.000081 0.000226 -0.023482 0.468323 Mulliken atomic charges: 1 1 C -0.427192 2 C -0.219514 3 C -0.427200 4 C -0.427194 5 C -0.219503 6 C -0.427198 7 H 0.214941 8 H 0.208767 9 H 0.208748 10 H 0.217622 11 H 0.214951 12 H 0.217623 13 H 0.214943 14 H 0.217625 15 H 0.217625 16 H 0.214954 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 C -0.010747 3 C 0.005368 4 C 0.005385 5 C -0.010754 6 C 0.005376 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8233 YY= -35.7151 ZZ= -36.1430 XY= -0.0003 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1787 ZZ= 2.7508 XY= -0.0003 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -0.0003 ZZZ= 1.4124 XYY= -0.0004 XXY= 0.0005 XXZ= -2.2477 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.4203 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1797 YYYY= -307.7654 ZZZZ= -89.1430 XXXY= -0.0021 XXXZ= 0.0022 YYYX= -0.0007 YYYZ= 0.0003 ZZZX= 0.0006 ZZZY= -0.0001 XXYY= -116.4685 XXZZ= -75.9994 YYZZ= -68.2325 XXYZ= 0.0001 YYXZ= -0.0004 ZZXY= -0.0002 N-N= 2.288319444016D+02 E-N=-9.960094066945D+02 KE= 2.312134996642D+02 1|1|UNPC-CHWS-LAP07|FTS|RHF|3-21G|C6H10|JWP108|11-Feb-2011|0||# opt=(c alcfc,qst2) freq hf/3-21g geom=connectivity||Title Card Required||0,1| C,-0.8814553459,1.0256024417,3.3272229689|C,0.4326841331,1.2711894199, 2.9791196893|C,1.1586052337,0.3806395897,2.2120706408|C,1.2922558287,- 1.353158413,3.4593641031|C,0.6063113033,-0.9807216432,4.5991781148|C,- 0.7477627048,-0.7081634576,4.5745157919|H,-1.3951262145,1.7085858779,3 .9776206046|H,0.9845255454,1.9686050487,3.5854004737|H,1.1804073868,-0 .5703729816,5.4119989002|H,-1.3771922956,-1.2683732368,3.9081887878|H, -1.2356845178,-0.3594720124,5.4654013966|H,-1.5142578604,0.507771604,2 .630501927|H,2.1964955011,0.5730740329,2.0143574317|H,0.6519303589,-0. 1770402267,1.4463810709|H,0.7887766277,-1.9530987871,2.7241229606|H,2. 3559259103,-1.4949709666,3.5020870282||Version=IA32W-G09RevB.01|State= 1-A|HF=-231.6028025|RMSD=6.802e-009|RMSF=1.172e-005|Dipole=-0.0330409, -0.032508,-0.0416645|Quadrupole=2.247402,-2.1679735,-0.0794284,0.25477 02,-0.3593547,3.0868242|PG=C01 [X(C6H10)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 7 minutes 48.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 14:40:22 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\jwp108\YR 3 Module 3\1 Cope\3\r_p_QST2_2daboat1.chk Charge = 0 Multiplicity = 1 C,0,-0.8814553459,1.0256024417,3.3272229689 C,0,0.4326841331,1.2711894199,2.9791196893 C,0,1.1586052337,0.3806395897,2.2120706408 C,0,1.2922558287,-1.353158413,3.4593641031 C,0,0.6063113033,-0.9807216432,4.5991781148 C,0,-0.7477627048,-0.7081634576,4.5745157919 H,0,-1.3951262145,1.7085858779,3.9776206046 H,0,0.9845255454,1.9686050487,3.5854004737 H,0,1.1804073868,-0.5703729816,5.4119989002 H,0,-1.3771922956,-1.2683732368,3.9081887878 H,0,-1.2356845178,-0.3594720124,5.4654013966 H,0,-1.5142578604,0.507771604,2.630501927 H,0,2.1964955011,0.5730740329,2.0143574317 H,0,0.6519303589,-0.1770402267,1.4463810709 H,0,0.7887766277,-1.9530987871,2.7241229606 H,0,2.3559259103,-1.4949709666,3.5020870282 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) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6396 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8569 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6826 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6803 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4497 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4549 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.384 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6401 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.854 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0765 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3922 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6848 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3831 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3914 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0711 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8524 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6415 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6885 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.679 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4511 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4543 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8487 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6419 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6874 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3833 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0775 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3913 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3846 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3963 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0736 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.019 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4139 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4258 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9692 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7574 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0175 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.427 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8465 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4135 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.969 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0019 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1272 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3745 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3717 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4992 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.0009 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1331 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.0039 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4943 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7601 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8435 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4225 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9739 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0135 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.41 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4284 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0174 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9687 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4145 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7583 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8468 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1268 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3747 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3732 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0015 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1339 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0071 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4914 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7596 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8433 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881455 1.025602 3.327223 2 6 0 0.432684 1.271189 2.979120 3 6 0 1.158605 0.380640 2.212071 4 6 0 1.292256 -1.353158 3.459364 5 6 0 0.606311 -0.980722 4.599178 6 6 0 -0.747763 -0.708163 4.574516 7 1 0 -1.395126 1.708586 3.977621 8 1 0 0.984526 1.968605 3.585400 9 1 0 1.180407 -0.570373 5.411999 10 1 0 -1.377192 -1.268373 3.908189 11 1 0 -1.235685 -0.359472 5.465401 12 1 0 -1.514258 0.507772 2.630502 13 1 0 2.196496 0.573074 2.014357 14 1 0 0.651930 -0.177040 1.446381 15 1 0 0.788777 -1.953099 2.724123 16 1 0 2.355926 -1.494971 3.502087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381467 0.000000 3 C 2.412755 1.381450 0.000000 4 C 3.225056 2.802981 2.140014 0.000000 5 C 2.802973 2.779539 2.802965 1.381450 0.000000 6 C 2.139990 2.802959 3.225039 2.412728 1.381453 7 H 1.073937 2.128194 3.376707 4.106688 3.409466 8 H 2.106607 1.076334 2.106650 3.338367 3.141547 9 H 3.338369 3.141551 3.338329 2.106667 1.076406 10 H 2.417768 3.253952 3.467900 2.708244 2.120023 11 H 2.572104 3.409415 4.106647 3.376697 2.128202 12 H 1.074248 2.120124 2.708403 3.467938 3.253938 13 H 3.376711 2.128183 1.073936 2.572171 3.409438 14 H 2.708355 2.120077 1.074247 2.417720 3.253938 15 H 3.467862 3.253899 2.417707 1.074244 2.120057 16 H 4.106642 3.409398 2.572087 1.073932 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.572167 0.000000 8 H 3.338302 2.425735 0.000000 9 H 2.106705 3.726187 3.133886 0.000000 10 H 1.074248 2.977823 4.019942 3.047944 0.000000 11 H 1.073932 2.552602 3.726081 2.425867 1.808601 12 H 2.417685 1.808556 3.047915 4.019993 2.192250 13 H 4.106658 4.247768 2.425810 3.726107 4.443959 14 H 3.467919 3.762074 3.047920 4.019966 3.371772 15 H 2.708278 4.443942 4.019935 3.047947 2.561695 16 H 3.376693 4.955734 3.726129 2.425796 3.761972 11 12 13 14 15 11 H 0.000000 12 H 2.977645 0.000000 13 H 4.955725 3.762126 0.000000 14 H 4.443973 2.561929 1.808577 0.000000 15 H 3.762007 3.371738 2.977749 2.192199 0.000000 16 H 4.247779 4.443980 2.552561 2.977662 1.808609 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 -1.070039 1.206341 0.178373 2 6 0 -1.389772 -0.000054 -0.413940 3 6 0 -1.069955 -1.206414 0.178358 4 6 0 1.070059 -1.206326 0.178377 5 6 0 1.389768 0.000045 -0.413957 6 6 0 1.069951 1.206402 0.178354 7 1 0 -1.276412 2.123841 -0.340228 8 1 0 -1.566963 -0.000007 -1.475588 9 1 0 1.566922 0.000011 -1.475685 10 1 0 1.096135 1.280877 1.249697 11 1 0 1.276189 2.123935 -0.340232 12 1 0 -1.096115 1.280947 1.249709 13 1 0 -1.276235 -2.123928 -0.340251 14 1 0 -1.096061 -1.280982 1.249696 15 1 0 1.096138 -1.280818 1.249718 16 1 0 1.276326 -2.123844 -0.340221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349685 3.7587203 2.3802213 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 228.8319444016 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: \\icfs16.cc.ic.ac.uk\jwp108\YR 3 Module 3\1 Cope\3\r_p_QST2_2daboat1.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) = -231.602802480 A.U. after 1 cycles Convg = 0.2730D-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= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.88D-14 4.59D-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 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52287 -0.50443 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35700 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84104 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12985 1.16179 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25783 1.31743 1.32586 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37360 1.40832 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46678 1.47396 1.61231 1.78593 Alpha virt. eigenvalues -- 1.84853 1.86657 1.97389 2.11067 2.63465 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342112 0.439226 -0.105811 -0.020008 -0.032994 0.081188 2 C 0.439226 5.281972 0.439243 -0.032993 -0.086040 -0.032995 3 C -0.105811 0.439243 5.342120 0.081156 -0.032993 -0.020009 4 C -0.020008 -0.032993 0.081156 5.342127 0.439240 -0.105822 5 C -0.032994 -0.086040 -0.032993 0.439240 5.281999 0.439216 6 C 0.081188 -0.032995 -0.020009 -0.105822 0.439216 5.342123 7 H 0.392457 -0.044226 0.003247 0.000120 0.000417 -0.009489 8 H -0.043470 0.407759 -0.043462 0.000474 -0.000292 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043467 0.407750 -0.043460 10 H -0.016282 -0.000075 0.000333 0.000908 -0.054313 0.395190 11 H -0.009492 0.000417 0.000120 0.003247 -0.044222 0.392458 12 H 0.395185 -0.054294 0.000909 0.000333 -0.000075 -0.016284 13 H 0.003247 -0.044226 0.392458 -0.009488 0.000417 0.000120 14 H 0.000908 -0.054302 0.395190 -0.016282 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016283 0.395190 -0.054307 0.000909 16 H 0.000120 0.000417 -0.009491 0.392459 -0.044224 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043470 0.000474 -0.016282 -0.009492 0.395185 2 C -0.044226 0.407759 -0.000293 -0.000075 0.000417 -0.054294 3 C 0.003247 -0.043462 0.000474 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043467 0.000908 0.003247 0.000333 5 C 0.000417 -0.000292 0.407750 -0.054313 -0.044222 -0.000075 6 C -0.009489 0.000474 -0.043460 0.395190 0.392458 -0.016284 7 H 0.468346 -0.002369 -0.000007 0.000226 -0.000081 -0.023489 8 H -0.002369 0.469726 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469748 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477438 -0.023483 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023483 0.468327 0.000226 12 H -0.023489 0.002373 -0.000006 -0.001575 0.000226 0.477433 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000333 0.000120 2 C -0.044226 -0.054302 -0.000075 0.000417 3 C 0.392458 0.395190 -0.016283 -0.009491 4 C -0.009488 -0.016282 0.395190 0.392459 5 C 0.000417 -0.000075 -0.054307 -0.044224 6 C 0.000120 0.000333 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002369 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468340 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477430 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477428 -0.023482 16 H -0.000081 0.000226 -0.023482 0.468323 Mulliken atomic charges: 1 1 C -0.427192 2 C -0.219514 3 C -0.427200 4 C -0.427194 5 C -0.219503 6 C -0.427198 7 H 0.214941 8 H 0.208767 9 H 0.208748 10 H 0.217622 11 H 0.214951 12 H 0.217623 13 H 0.214943 14 H 0.217625 15 H 0.217625 16 H 0.214954 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 C -0.010747 3 C 0.005368 4 C 0.005385 5 C -0.010754 6 C 0.005376 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064390 2 C -0.168908 3 C 0.064382 4 C 0.064369 5 C -0.168893 6 C 0.064398 7 H 0.004918 8 H 0.022912 9 H 0.022895 10 H 0.003676 11 H 0.004932 12 H 0.003683 13 H 0.004927 14 H 0.003686 15 H 0.003691 16 H 0.004943 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072991 2 C -0.145996 3 C 0.072995 4 C 0.073003 5 C -0.145998 6 C 0.073005 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): = 587.7937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8233 YY= -35.7151 ZZ= -36.1430 XY= -0.0003 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1787 ZZ= 2.7508 XY= -0.0003 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -0.0003 ZZZ= 1.4124 XYY= -0.0004 XXY= 0.0005 XXZ= -2.2477 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.4203 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1797 YYYY= -307.7654 ZZZZ= -89.1430 XXXY= -0.0021 XXXZ= 0.0022 YYYX= -0.0007 YYYZ= 0.0003 ZZZX= 0.0006 ZZZY= -0.0001 XXYY= -116.4685 XXZZ= -75.9994 YYZZ= -68.2325 XXYZ= 0.0001 YYXZ= -0.0004 ZZXY= -0.0002 N-N= 2.288319444016D+02 E-N=-9.960094061723D+02 KE= 2.312134994884D+02 Exact polarizability: 63.747 -0.001 74.237 0.000 0.000 50.335 Approx polarizability: 59.558 -0.001 74.158 0.001 -0.001 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 --- -839.9931 -0.0006 -0.0005 -0.0003 1.1196 1.5150 Low frequencies --- 2.8969 155.3147 381.9875 ****** 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 -- -839.9931 155.3147 381.9875 Red. masses -- 8.4543 2.2249 5.3912 Frc consts -- 3.5146 0.0316 0.4635 IR Inten -- 1.6204 0.0000 0.0609 Raman Activ -- 27.0154 0.1941 42.0955 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 -- 395.2175 441.8795 459.2950 Red. masses -- 4.5463 2.1412 2.1544 Frc consts -- 0.4184 0.2463 0.2678 IR Inten -- 0.0000 12.2115 0.0034 Raman Activ -- 21.0830 18.1853 1.7891 Depolar (P) -- 0.7500 0.7500 0.1173 Depolar (U) -- 0.8571 0.8571 0.2100 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 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.8136 494.2392 858.4686 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7743 0.0412 0.1275 Raman Activ -- 0.6401 8.2007 5.1410 Depolar (P) -- 0.7500 0.1989 0.7301 Depolar (U) -- 0.8571 0.3318 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 -0.05 0.08 -0.02 0.00 0.04 -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 -0.08 -0.02 0.00 -0.04 -0.01 4 6 -0.01 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.03 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 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 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 -0.28 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 -0.09 0.36 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 -- 865.4347 872.0627 886.0421 Red. masses -- 1.2602 1.4577 1.0882 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.9319 71.8178 7.3768 Raman Activ -- 1.1371 6.2459 0.6233 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 -0.38 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 -0.18 -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 -- 981.2345 1085.2314 1105.8143 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7232 1.3171 IR Inten -- 0.0000 0.0000 2.6517 Raman Activ -- 0.7807 3.8311 7.1451 Depolar (P) -- 0.7500 0.7500 0.0479 Depolar (U) -- 0.8571 0.8571 0.0914 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 -- 1119.2885 1131.1270 1160.6950 Red. masses -- 1.0766 1.9131 1.2595 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2042 26.4779 0.1541 Raman Activ -- 0.0001 0.1135 19.3061 Depolar (P) -- 0.7489 0.7499 0.3200 Depolar (U) -- 0.8564 0.8571 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.35 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5653 1188.2283 1198.1600 Red. masses -- 1.2212 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.4989 0.0002 0.0000 Raman Activ -- 2.9764 5.4161 6.9395 Depolar (P) -- 0.7499 0.1500 0.7500 Depolar (U) -- 0.8571 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 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4797 1396.5100 1403.1138 Red. masses -- 1.2706 1.4488 2.0929 Frc consts -- 1.1115 1.6648 2.4277 IR Inten -- 20.3719 3.5395 2.1063 Raman Activ -- 3.2418 7.0427 2.6137 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 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 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 -- 1417.6664 1423.5527 1582.9987 Red. masses -- 1.8758 1.3469 1.3353 Frc consts -- 2.2212 1.6081 1.9714 IR Inten -- 0.1060 0.0000 10.4165 Raman Activ -- 9.9379 8.8681 0.0173 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 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 0.02 -0.19 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 -- 1599.7542 1671.4512 1687.0751 Red. masses -- 1.1983 1.2690 1.5066 Frc consts -- 1.8069 2.0889 2.5265 IR Inten -- 0.0000 0.5770 0.0561 Raman Activ -- 9.3386 3.5416 23.4357 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.08 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.08 -0.27 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.34 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.27 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.34 0.05 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.08 0.27 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.34 -0.05 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.09 -0.34 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.08 0.27 31 32 33 A A A Frequencies -- 1687.1679 1747.5426 3302.0150 Red. masses -- 1.2401 2.8540 1.0709 Frc consts -- 2.0798 5.1352 6.8798 IR Inten -- 8.4713 0.0000 0.4476 Raman Activ -- 10.5274 22.2286 20.7624 Depolar (P) -- 0.7500 0.7500 0.7484 Depolar (U) -- 0.8571 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.01 0.16 0.33 0.01 0.00 -0.20 0.05 -0.21 0.13 8 1 0.00 0.00 0.04 0.00 0.38 0.00 -0.09 0.00 -0.50 9 1 0.00 0.00 0.04 0.00 -0.38 0.00 -0.10 0.00 0.57 10 1 0.07 0.32 -0.06 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 -0.01 0.16 0.33 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.07 0.32 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.01 -0.16 0.33 -0.01 0.00 0.20 0.04 0.21 0.12 14 1 -0.06 -0.32 -0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.18 15 1 0.06 -0.32 -0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 16 1 -0.01 -0.16 0.33 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8498 3307.3173 3308.9916 Red. masses -- 1.0590 1.0813 1.0757 Frc consts -- 6.8062 6.9684 6.9394 IR Inten -- 0.0001 27.3989 31.0817 Raman Activ -- 26.9775 76.2890 3.3204 Depolar (P) -- 0.7500 0.7014 0.7430 Depolar (U) -- 0.8571 0.8245 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.02 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.02 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.01 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.06 -0.01 0.00 0.03 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.01 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.04 0.18 -0.11 0.03 -0.15 0.09 8 1 0.00 0.00 0.00 0.11 0.00 0.61 0.08 0.00 0.49 9 1 0.00 0.00 0.00 -0.11 0.00 0.66 0.06 0.00 -0.33 10 1 0.00 0.02 0.39 0.00 0.00 0.01 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.12 -0.07 0.04 0.18 -0.11 12 1 0.00 -0.02 -0.39 0.00 0.01 0.11 0.00 -0.02 -0.34 13 1 -0.05 -0.26 -0.16 -0.04 -0.18 -0.11 0.03 0.15 0.09 14 1 0.00 -0.02 0.39 0.00 -0.01 0.11 0.00 0.02 -0.34 15 1 0.00 0.02 -0.39 0.00 0.00 0.01 0.00 -0.02 0.36 16 1 -0.05 0.26 0.16 0.03 -0.12 -0.07 0.04 -0.18 -0.11 37 38 39 A A A Frequencies -- 3317.4836 3324.6213 3379.7780 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9318 7.5044 IR Inten -- 30.9292 1.1070 0.0000 Raman Activ -- 0.2708 361.9159 23.5192 Depolar (P) -- 0.7485 0.0785 0.7500 Depolar (U) -- 0.8562 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8800 3396.8170 3403.6438 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6029 IR Inten -- 1.5799 12.5594 40.1032 Raman Activ -- 36.0604 92.0397 97.7918 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96113 480.14777 758.22412 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53497 3.75872 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.1 (Joules/Mol) 95.30213 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.46 549.59 568.63 635.77 660.82 (Kelvin) 661.57 711.10 1235.14 1245.17 1254.70 1274.82 1411.78 1561.40 1591.02 1610.40 1627.44 1669.98 1672.67 1709.59 1723.88 1753.12 2009.26 2018.77 2039.70 2048.17 2277.58 2301.69 2404.84 2427.32 2427.46 2514.32 4750.86 4752.06 4758.49 4760.89 4773.11 4783.38 4862.74 4868.64 4887.26 4897.08 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 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 0.751 1.509 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 0.257614D-56 -56.589031 -130.301060 Total V=0 0.185281D+14 13.267830 30.550309 Vib (Bot) 0.646872D-69 -69.189182 -159.313978 Vib (Bot) 1 0.130350D+01 0.115111 0.265054 Vib (Bot) 2 0.472670D+00 -0.325442 -0.749358 Vib (Bot) 3 0.452556D+00 -0.344328 -0.792844 Vib (Bot) 4 0.390632D+00 -0.408232 -0.939989 Vib (Bot) 5 0.370540D+00 -0.431165 -0.992794 Vib (Bot) 6 0.369964D+00 -0.431841 -0.994351 Vib (Bot) 7 0.334234D+00 -0.475949 -1.095914 Vib (V=0) 0.465243D+01 0.667680 1.537390 Vib (V=0) 1 0.189611D+01 0.277863 0.639803 Vib (V=0) 2 0.118805D+01 0.074836 0.172316 Vib (V=0) 3 0.117439D+01 0.069814 0.160752 Vib (V=0) 4 0.113450D+01 0.054805 0.126194 Vib (V=0) 5 0.112233D+01 0.050122 0.115411 Vib (V=0) 6 0.112199D+01 0.049989 0.115105 Vib (V=0) 7 0.110143D+01 0.041955 0.096605 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134353 11.822285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008063 0.000000362 0.000009060 2 6 -0.000039802 -0.000033421 -0.000031290 3 6 0.000002512 0.000016503 0.000005464 4 6 -0.000000131 0.000011347 0.000014559 5 6 0.000013917 -0.000001440 0.000001121 6 6 0.000007480 0.000004995 0.000002694 7 1 0.000004880 -0.000002980 0.000006140 8 1 0.000016505 0.000017799 0.000007090 9 1 -0.000018165 -0.000014208 -0.000017434 10 1 -0.000005185 0.000001714 0.000002536 11 1 0.000000957 0.000002388 0.000000558 12 1 0.000006903 0.000003782 -0.000007988 13 1 0.000001775 -0.000003007 0.000006138 14 1 -0.000002549 0.000003541 -0.000000022 15 1 0.000002399 -0.000006580 0.000001138 16 1 0.000000442 -0.000000793 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039802 RMS 0.000011723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028270 RMS 0.000005956 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 --- -0.07803 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 --- 0.06456 0.06621 0.06645 0.06914 0.07536 Eigenvalues --- 0.08520 0.08741 0.10154 0.13075 0.13195 Eigenvalues --- 0.14244 0.16302 0.22103 0.38560 0.38612 Eigenvalues --- 0.38964 0.39088 0.39275 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48018 Eigenvalues --- 0.48501 0.57775 Eigenvectors required to have negative eigenvalues: R16 R6 R1 R12 R4 1 -0.55522 0.55520 0.14999 0.14998 -0.14998 R9 D4 D10 D23 D28 1 -0.14997 -0.11744 -0.11743 0.11742 0.11742 Angle between quadratic step and forces= 59.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008537 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00002 0.00000 -0.00004 -0.00004 2.61055 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R5 2.03398 0.00002 0.00000 0.00007 0.00007 2.03404 R6 4.04404 0.00001 0.00000 -0.00006 -0.00006 4.04398 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 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R10 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61057 0.00000 0.00000 -0.00002 -0.00002 2.61055 R13 2.03411 -0.00003 0.00000 -0.00007 -0.00007 2.03404 R14 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04400 0.00000 0.00000 -0.00001 -0.00001 4.04398 A1 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A2 2.07444 -0.00001 0.00000 -0.00006 -0.00006 2.07439 A3 2.00159 0.00000 0.00000 0.00006 0.00006 2.00165 A4 2.12372 0.00001 0.00000 0.00007 0.00007 2.12379 A5 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A6 2.04998 -0.00001 0.00000 -0.00008 -0.00008 2.04989 A7 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A8 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A9 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A10 1.76412 0.00000 0.00000 -0.00006 -0.00006 1.76406 A11 1.59509 0.00000 0.00000 0.00003 0.00003 1.59512 A12 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A13 1.80438 0.00000 0.00000 0.00004 0.00004 1.80442 A14 1.59508 0.00000 0.00000 0.00004 0.00004 1.59512 A15 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A16 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A17 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A18 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A19 2.12370 0.00001 0.00000 0.00009 0.00009 2.12379 A20 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A21 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A22 2.07430 0.00000 0.00000 0.00009 0.00009 2.07439 A23 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A24 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A25 1.80438 0.00000 0.00000 0.00004 0.00004 1.80442 A26 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A27 1.59508 0.00000 0.00000 0.00005 0.00005 1.59512 A28 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A29 1.59517 0.00000 0.00000 -0.00004 -0.00004 1.59512 A30 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 D1 3.07211 -0.00001 0.00000 -0.00017 -0.00017 3.07194 D2 0.30393 0.00000 0.00000 -0.00014 -0.00014 0.30379 D3 -0.60084 -0.00001 0.00000 -0.00015 -0.00015 -0.60100 D4 2.91416 0.00000 0.00000 -0.00013 -0.00013 2.91403 D5 -1.13023 0.00000 0.00000 0.00008 0.00008 -1.13015 D6 -3.07208 0.00001 0.00000 0.00014 0.00014 -3.07194 D7 0.60087 0.00000 0.00000 0.00013 0.00013 0.60100 D8 1.63793 0.00000 0.00000 0.00007 0.00007 1.63801 D9 -0.30392 0.00000 0.00000 0.00013 0.00013 -0.30379 D10 -2.91416 0.00000 0.00000 0.00012 0.00012 -2.91404 D11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D12 2.09662 0.00000 0.00000 0.00007 0.00007 2.09669 D13 -2.17074 0.00000 0.00000 0.00005 0.00005 -2.17070 D14 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D15 -2.01584 0.00000 0.00000 0.00004 0.00004 -2.01580 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D17 -2.09672 0.00000 0.00000 0.00003 0.00003 -2.09669 D18 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D19 2.01576 0.00000 0.00000 0.00004 0.00004 2.01580 D20 1.13028 -0.00001 0.00000 -0.00013 -0.00013 1.13015 D21 -1.63788 0.00000 0.00000 -0.00013 -0.00013 -1.63801 D22 -0.60079 -0.00001 0.00000 -0.00021 -0.00021 -0.60100 D23 2.91424 0.00000 0.00000 -0.00021 -0.00021 2.91404 D24 3.07202 0.00000 0.00000 -0.00007 -0.00007 3.07194 D25 0.30386 0.00000 0.00000 -0.00007 -0.00007 0.30379 D26 0.60089 0.00000 0.00000 0.00011 0.00011 0.60100 D27 -3.07208 0.00000 0.00000 0.00014 0.00014 -3.07194 D28 -2.91415 0.00000 0.00000 0.00012 0.00012 -2.91403 D29 -0.30394 0.00000 0.00000 0.00015 0.00015 -0.30379 D30 1.13025 0.00000 0.00000 -0.00010 -0.00010 1.13015 D31 -1.63793 0.00000 0.00000 -0.00007 -0.00007 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09661 0.00000 0.00000 -0.00008 -0.00008 -2.09669 D34 2.17075 0.00000 0.00000 -0.00005 -0.00005 2.17070 D35 -2.17072 0.00000 0.00000 0.00002 0.00002 -2.17070 D36 2.01585 0.00000 0.00000 -0.00006 -0.00006 2.01580 D37 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D38 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 D39 0.00012 -0.00001 0.00000 -0.00012 -0.00012 0.00000 D40 -2.01571 0.00000 0.00000 -0.00009 -0.00009 -2.01580 D41 -1.13027 0.00000 0.00000 0.00012 0.00012 -1.13015 D42 1.63787 0.00000 0.00000 0.00013 0.00013 1.63801 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.063968D-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) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0763 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6396 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8569 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6826 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6803 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4497 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4549 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.384 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6401 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.854 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0765 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3922 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6848 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3831 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3914 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0711 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8524 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6415 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6885 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.679 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4511 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4543 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8487 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6419 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6874 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3833 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0775 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3913 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3846 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3963 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0736 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.019 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4139 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4258 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9692 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7574 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0175 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.427 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8465 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4135 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.969 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0019 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1272 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3745 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3717 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4992 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0009 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1331 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0039 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4943 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7601 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8435 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4225 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9739 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0135 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.41 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4284 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0174 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9687 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4145 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7583 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8468 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1268 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3747 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3732 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0015 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1339 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0071 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4914 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7596 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP07|Freq|RHF|3-21G|C6H10|JWP108|11-Feb-2011|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,-0.8814553459,1.0256024417,3.3272229689|C,0.4326841331,1 .2711894199,2.9791196893|C,1.1586052337,0.3806395897,2.2120706408|C,1. 2922558287,-1.353158413,3.4593641031|C,0.6063113033,-0.9807216432,4.59 91781148|C,-0.7477627048,-0.7081634576,4.5745157919|H,-1.3951262145,1. 7085858779,3.9776206046|H,0.9845255454,1.9686050487,3.5854004737|H,1.1 804073868,-0.5703729816,5.4119989002|H,-1.3771922956,-1.2683732368,3.9 081887878|H,-1.2356845178,-0.3594720124,5.4654013966|H,-1.5142578604,0 .507771604,2.630501927|H,2.1964955011,0.5730740329,2.0143574317|H,0.65 19303589,-0.1770402267,1.4463810709|H,0.7887766277,-1.9530987871,2.724 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 14:40:59 2011.