Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41598/Gau-21828.inp -scrdir=/home/scan-user-1/run/41598/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 21829. 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. 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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: EM64L-G09RevB.01 12-Aug-2010 17-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5347436.cx1/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ Transition state (pl1208) chair opt+freq 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 6 B8 4 A7 1 D6 0 C 6 B9 4 A8 1 D7 0 H 10 B10 6 A9 4 D8 0 C 10 B11 6 A10 4 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07395 B2 1.07227 B3 1.38848 B4 1.07557 B5 1.38854 B6 1.07394 B7 1.07226 B8 2.57779 B9 2.25779 B10 1.07395 B11 1.38848 B12 1.07557 B13 1.38854 B14 1.07394 B15 1.07226 A1 117.45213 A2 121.41811 A3 117.85226 A4 124.29799 A5 121.12835 A6 121.41788 A7 115.21298 A8 90.79203 A9 86.7062 A10 88.61093 A11 117.85226 A12 124.29799 A13 121.12835 A14 121.41788 D1 179.98095 D2 -0.04527 D3 -179.9367 D4 -0.06246 D5 179.98018 D6 -90.00262 D7 -91.92815 D8 -66.90887 D9 54.38188 D10 94.62622 D11 -85.26521 D12 -0.06246 D13 179.98018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6667 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.1798 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3918 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3961 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.6836 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.4768 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4311 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.6669 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.611 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.5772 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.5266 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.4604 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5778 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.2578 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4438 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6217 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.5202 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.6364 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.4647 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.0739 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4521 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1298 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 119.3576 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 78.6458 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.4181 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 121.3904 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 76.1424 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 77.2261 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 113.7577 calculate D2E/DX2 analytically ! ! A10 A(12,1,15) 49.9457 calculate D2E/DX2 analytically ! ! A11 A(12,1,16) 49.9515 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 45.0541 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 117.8523 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 124.298 calculate D2E/DX2 analytically ! ! A15 A(1,4,10) 108.8755 calculate D2E/DX2 analytically ! ! A16 A(1,4,11) 123.4225 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.8497 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 102.9987 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 79.6968 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 118.25 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 102.5138 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 77.75 calculate D2E/DX2 analytically ! ! A23 A(6,4,14) 107.8382 calculate D2E/DX2 analytically ! ! A24 A(6,4,15) 122.0344 calculate D2E/DX2 analytically ! ! A25 A(10,4,14) 56.3506 calculate D2E/DX2 analytically ! ! A26 A(10,4,15) 64.3428 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 48.961 calculate D2E/DX2 analytically ! ! A28 A(11,4,14) 64.3211 calculate D2E/DX2 analytically ! ! A29 A(11,4,15) 61.0266 calculate D2E/DX2 analytically ! ! A30 A(12,4,15) 50.4666 calculate D2E/DX2 analytically ! ! A31 A(4,6,7) 121.1283 calculate D2E/DX2 analytically ! ! A32 A(4,6,8) 121.4179 calculate D2E/DX2 analytically ! ! A33 A(4,6,9) 115.213 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4538 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 77.2308 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 116.9305 calculate D2E/DX2 analytically ! ! A37 A(8,6,9) 77.1838 calculate D2E/DX2 analytically ! ! A38 A(8,6,11) 73.345 calculate D2E/DX2 analytically ! ! A39 A(8,6,12) 119.8325 calculate D2E/DX2 analytically ! ! A40 A(9,6,11) 42.7471 calculate D2E/DX2 analytically ! ! A41 A(9,6,12) 48.8819 calculate D2E/DX2 analytically ! ! A42 A(11,6,12) 50.0815 calculate D2E/DX2 analytically ! ! A43 A(4,10,7) 48.8774 calculate D2E/DX2 analytically ! ! A44 A(4,10,8) 49.3891 calculate D2E/DX2 analytically ! ! A45 A(4,10,9) 125.9844 calculate D2E/DX2 analytically ! ! A46 A(7,10,8) 43.1644 calculate D2E/DX2 analytically ! ! A47 A(7,10,9) 80.1278 calculate D2E/DX2 analytically ! ! A48 A(7,10,11) 111.663 calculate D2E/DX2 analytically ! ! A49 A(8,10,9) 82.8687 calculate D2E/DX2 analytically ! ! A50 A(8,10,11) 72.3149 calculate D2E/DX2 analytically ! ! A51 A(8,10,12) 114.3076 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 117.4521 calculate D2E/DX2 analytically ! ! A53 A(9,10,12) 121.4181 calculate D2E/DX2 analytically ! ! A54 A(11,10,12) 121.1298 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 55.3196 calculate D2E/DX2 analytically ! ! A56 A(1,12,7) 62.1058 calculate D2E/DX2 analytically ! ! A57 A(1,12,10) 108.8836 calculate D2E/DX2 analytically ! ! A58 A(1,12,13) 105.7798 calculate D2E/DX2 analytically ! ! A59 A(2,12,4) 48.1943 calculate D2E/DX2 analytically ! ! A60 A(2,12,6) 62.067 calculate D2E/DX2 analytically ! ! A61 A(2,12,7) 57.9669 calculate D2E/DX2 analytically ! ! A62 A(2,12,10) 121.3646 calculate D2E/DX2 analytically ! ! A63 A(2,12,13) 82.6258 calculate D2E/DX2 analytically ! ! A64 A(4,12,7) 48.6966 calculate D2E/DX2 analytically ! ! A65 A(4,12,13) 122.925 calculate D2E/DX2 analytically ! ! A66 A(6,12,13) 107.4016 calculate D2E/DX2 analytically ! ! A67 A(6,12,14) 103.1769 calculate D2E/DX2 analytically ! ! A68 A(7,12,13) 83.8458 calculate D2E/DX2 analytically ! ! A69 A(7,12,14) 116.3552 calculate D2E/DX2 analytically ! ! A70 A(10,12,13) 117.8523 calculate D2E/DX2 analytically ! ! A71 A(10,12,14) 124.298 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 117.8497 calculate D2E/DX2 analytically ! ! A73 A(2,14,3) 43.8822 calculate D2E/DX2 analytically ! ! A74 A(2,14,4) 50.8887 calculate D2E/DX2 analytically ! ! A75 A(2,14,15) 113.3066 calculate D2E/DX2 analytically ! ! A76 A(2,14,16) 74.6864 calculate D2E/DX2 analytically ! ! A77 A(3,14,4) 51.4002 calculate D2E/DX2 analytically ! ! A78 A(3,14,12) 120.254 calculate D2E/DX2 analytically ! ! A79 A(3,14,15) 74.2011 calculate D2E/DX2 analytically ! ! A80 A(3,14,16) 75.5034 calculate D2E/DX2 analytically ! ! A81 A(4,14,16) 121.3186 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 121.1283 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 121.4179 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4538 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.935 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0435 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,10) -63.3522 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) -83.9604 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.0453 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -179.9367 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,10) 116.6676 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) 96.0594 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -89.2312 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 90.8774 calculate D2E/DX2 analytically ! ! D11 D(16,1,4,10) 27.4816 calculate D2E/DX2 analytically ! ! D12 D(16,1,4,11) 6.8734 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,6) -144.5141 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,7) -171.0229 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,10) -117.4504 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,13) 114.9769 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,6) -116.101 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,7) -142.6098 calculate D2E/DX2 analytically ! ! D19 D(15,1,12,10) -89.0372 calculate D2E/DX2 analytically ! ! D20 D(15,1,12,13) 143.39 calculate D2E/DX2 analytically ! ! D21 D(16,1,12,6) -176.1677 calculate D2E/DX2 analytically ! ! D22 D(16,1,12,7) 157.3235 calculate D2E/DX2 analytically ! ! D23 D(16,1,12,10) -149.1039 calculate D2E/DX2 analytically ! ! D24 D(16,1,12,13) 83.3234 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,14) 54.4204 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) -0.0625 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) 179.9802 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,9) -90.0026 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,7) -179.9539 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,8) 0.0887 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,9) 90.1059 calculate D2E/DX2 analytically ! ! D32 D(14,4,6,7) 64.7398 calculate D2E/DX2 analytically ! ! D33 D(14,4,6,8) -115.2175 calculate D2E/DX2 analytically ! ! D34 D(14,4,6,9) -25.2003 calculate D2E/DX2 analytically ! ! D35 D(15,4,6,7) 87.3228 calculate D2E/DX2 analytically ! ! D36 D(15,4,6,8) -92.6346 calculate D2E/DX2 analytically ! ! D37 D(15,4,6,9) -2.6174 calculate D2E/DX2 analytically ! ! D38 D(1,4,10,7) 90.2955 calculate D2E/DX2 analytically ! ! D39 D(1,4,10,8) 148.501 calculate D2E/DX2 analytically ! ! D40 D(1,4,10,9) 114.0591 calculate D2E/DX2 analytically ! ! D41 D(5,4,10,7) -143.8552 calculate D2E/DX2 analytically ! ! D42 D(5,4,10,8) -85.6497 calculate D2E/DX2 analytically ! ! D43 D(5,4,10,9) -120.0917 calculate D2E/DX2 analytically ! ! D44 D(14,4,10,7) 119.6292 calculate D2E/DX2 analytically ! ! D45 D(14,4,10,8) 177.8347 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,9) 143.3928 calculate D2E/DX2 analytically ! ! D47 D(15,4,10,7) 146.7828 calculate D2E/DX2 analytically ! ! D48 D(15,4,10,8) -155.0117 calculate D2E/DX2 analytically ! ! D49 D(15,4,10,9) 170.5463 calculate D2E/DX2 analytically ! ! D50 D(5,4,12,2) 139.8928 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,7) -139.3993 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,13) 178.244 calculate D2E/DX2 analytically ! ! D53 D(11,4,12,2) -177.5768 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,7) -96.8689 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,13) -139.2256 calculate D2E/DX2 analytically ! ! D56 D(15,4,12,2) 98.985 calculate D2E/DX2 analytically ! ! D57 D(15,4,12,7) 179.6929 calculate D2E/DX2 analytically ! ! D58 D(15,4,12,13) 137.3362 calculate D2E/DX2 analytically ! ! D59 D(5,4,14,2) 143.6954 calculate D2E/DX2 analytically ! ! D60 D(5,4,14,3) 86.3511 calculate D2E/DX2 analytically ! ! D61 D(5,4,14,16) 116.9612 calculate D2E/DX2 analytically ! ! D62 D(6,4,14,2) -91.2672 calculate D2E/DX2 analytically ! ! D63 D(6,4,14,3) -148.6116 calculate D2E/DX2 analytically ! ! D64 D(6,4,14,16) -118.0014 calculate D2E/DX2 analytically ! ! D65 D(10,4,14,2) -118.8904 calculate D2E/DX2 analytically ! ! D66 D(10,4,14,3) -176.2348 calculate D2E/DX2 analytically ! ! D67 D(10,4,14,16) -145.6247 calculate D2E/DX2 analytically ! ! D68 D(11,4,14,2) -144.364 calculate D2E/DX2 analytically ! ! D69 D(11,4,14,3) 158.2917 calculate D2E/DX2 analytically ! ! D70 D(11,4,14,16) -171.0982 calculate D2E/DX2 analytically ! ! D71 D(14,4,15,1) -58.4783 calculate D2E/DX2 analytically ! ! D72 D(10,6,11,4) -111.292 calculate D2E/DX2 analytically ! ! D73 D(8,6,12,1) 145.1489 calculate D2E/DX2 analytically ! ! D74 D(8,6,12,2) 171.168 calculate D2E/DX2 analytically ! ! D75 D(8,6,12,13) -117.3991 calculate D2E/DX2 analytically ! ! D76 D(8,6,12,14) 117.4189 calculate D2E/DX2 analytically ! ! D77 D(9,6,12,1) 178.0082 calculate D2E/DX2 analytically ! ! D78 D(9,6,12,2) -155.9727 calculate D2E/DX2 analytically ! ! D79 D(9,6,12,13) -84.5399 calculate D2E/DX2 analytically ! ! D80 D(9,6,12,14) 150.2782 calculate D2E/DX2 analytically ! ! D81 D(11,6,12,1) 120.7343 calculate D2E/DX2 analytically ! ! D82 D(11,6,12,2) 146.7534 calculate D2E/DX2 analytically ! ! D83 D(11,6,12,13) -141.8137 calculate D2E/DX2 analytically ! ! D84 D(11,6,12,14) 93.0044 calculate D2E/DX2 analytically ! ! D85 D(6,7,10,12) 110.6543 calculate D2E/DX2 analytically ! ! D86 D(8,10,12,1) -23.7531 calculate D2E/DX2 analytically ! ! D87 D(8,10,12,2) -2.1156 calculate D2E/DX2 analytically ! ! D88 D(8,10,12,13) 96.6322 calculate D2E/DX2 analytically ! ! D89 D(8,10,12,14) -83.2593 calculate D2E/DX2 analytically ! ! D90 D(9,10,12,1) -120.4306 calculate D2E/DX2 analytically ! ! D91 D(9,10,12,2) -98.7931 calculate D2E/DX2 analytically ! ! D92 D(9,10,12,13) -0.0453 calculate D2E/DX2 analytically ! ! D93 D(9,10,12,14) -179.9367 calculate D2E/DX2 analytically ! ! D94 D(11,10,12,1) 59.5497 calculate D2E/DX2 analytically ! ! D95 D(11,10,12,2) 81.1872 calculate D2E/DX2 analytically ! ! D96 D(11,10,12,13) 179.935 calculate D2E/DX2 analytically ! ! D97 D(11,10,12,14) 0.0435 calculate D2E/DX2 analytically ! ! D98 D(6,12,14,3) 27.2366 calculate D2E/DX2 analytically ! ! D99 D(6,12,14,15) -61.8489 calculate D2E/DX2 analytically ! ! D100 D(6,12,14,16) 118.1938 calculate D2E/DX2 analytically ! ! D101 D(7,12,14,3) 6.396 calculate D2E/DX2 analytically ! ! D102 D(7,12,14,15) -82.6895 calculate D2E/DX2 analytically ! ! D103 D(7,12,14,16) 97.3531 calculate D2E/DX2 analytically ! ! D104 D(10,12,14,3) 89.023 calculate D2E/DX2 analytically ! ! D105 D(10,12,14,15) -0.0625 calculate D2E/DX2 analytically ! ! D106 D(10,12,14,16) 179.9802 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,3) -90.8684 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) -179.9539 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) 0.0887 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073948 3 1 0 0.951530 0.000000 -0.494325 4 6 0 -1.188536 0.000394 -0.717813 5 1 0 -1.127044 0.001453 -1.791621 6 6 0 -2.451329 0.001684 -0.140401 7 1 0 -2.573948 0.001465 0.926518 8 1 0 -3.340170 0.002255 -0.740156 9 1 0 -3.451715 -2.329501 0.317652 10 6 0 -2.512933 -2.254607 -0.195035 11 1 0 -2.538829 -2.166245 -1.265029 12 6 0 -1.308139 -2.270528 0.494958 13 1 0 -1.343721 -2.360036 1.566204 14 6 0 -0.060414 -2.176319 -0.107005 15 1 0 0.036379 -2.084344 -1.172614 16 1 0 0.842094 -2.193130 0.471736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073948 0.000000 3 H 1.072272 1.834364 0.000000 4 C 1.388479 2.150123 2.151705 0.000000 5 H 2.116633 3.079240 2.450194 1.075567 0.000000 6 C 2.455347 2.735628 3.421216 1.388543 2.116662 7 H 2.735625 2.578167 3.801025 2.150161 3.079255 8 H 3.421195 3.801015 4.298736 2.151751 2.450206 9 H 4.176339 4.232362 5.047222 3.409190 3.909792 10 C 3.381734 3.606717 4.144314 2.666900 3.091857 11 H 3.569113 4.075424 4.179619 2.610950 2.639953 12 C 2.666741 2.683609 3.352624 2.577248 3.228489 13 H 3.135020 2.760013 3.883778 3.288228 4.110787 14 C 2.179785 2.476825 2.431134 2.526623 2.952680 15 H 2.391827 3.064777 2.375304 2.460364 2.467239 16 H 2.396137 2.425201 2.398972 3.217147 3.717053 6 7 8 9 10 6 C 0.000000 7 H 1.073942 0.000000 8 H 1.072261 1.834366 0.000000 9 H 2.577792 2.564097 2.562905 0.000000 10 C 2.257794 2.520212 2.464732 1.072272 0.000000 11 H 2.443842 3.082706 2.370661 1.834364 1.073948 12 C 2.621739 2.636375 3.289407 2.151705 1.388479 13 H 3.117213 2.738493 3.858176 2.450194 2.116633 14 C 3.234391 3.482637 3.987965 3.421216 2.455347 15 H 3.406709 3.945980 3.992743 3.801025 2.735625 16 H 4.004816 4.085635 4.876446 4.298736 3.421195 11 12 13 14 15 11 H 0.000000 12 C 2.150123 0.000000 13 H 3.079240 1.075568 0.000000 14 C 2.735628 1.388543 2.116662 0.000000 15 H 2.578167 2.150161 3.079255 1.073942 0.000000 16 H 3.801015 2.151751 2.450206 1.072261 1.834366 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 1.649544 0.191963 0.266984 2 1 0 1.576144 -0.018298 1.317587 3 1 0 2.475641 -0.235839 -0.266228 4 6 0 0.709159 0.988064 -0.373152 5 1 0 0.834334 1.165256 -1.426613 6 6 0 -0.381088 1.572247 0.257835 7 1 0 -0.556229 1.430784 1.307914 8 1 0 -1.079897 2.180153 -0.282405 9 1 0 -2.526449 0.143477 0.290237 10 6 0 -1.668556 -0.212962 -0.245241 11 1 0 -1.568432 0.082463 -1.272891 12 6 0 -0.721265 -1.025173 0.363715 13 1 0 -0.873296 -1.287879 1.395567 14 6 0 0.410593 -1.518790 -0.271336 15 1 0 0.614564 -1.288931 -1.300372 16 1 0 1.113294 -2.143288 0.244375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4603414 4.0373370 2.4865985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.2078623923 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=4687320. SCF Done: E(RHF) = -231.571663565 A.U. after 14 cycles Convg = 0.1536D-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 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=4652799. 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= 6.70D-02 1.14D-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= 2.01D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.76D-05 8.30D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.13D-07 6.02D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.15D-10 3.53D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.41D-12 2.76D-07. Inverted reduced A of dimension 227 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 -- -11.17622 -11.17219 -11.16986 -11.16487 -11.15580 Alpha occ. eigenvalues -- -11.15324 -1.09880 -1.02695 -0.95137 -0.87235 Alpha occ. eigenvalues -- -0.76108 -0.75681 -0.65344 -0.63843 -0.61494 Alpha occ. eigenvalues -- -0.58157 -0.54143 -0.51752 -0.50108 -0.49985 Alpha occ. eigenvalues -- -0.48624 -0.29159 -0.27733 Alpha virt. eigenvalues -- 0.13224 0.19449 0.26727 0.27435 0.28049 Alpha virt. eigenvalues -- 0.29601 0.33196 0.33903 0.36959 0.37406 Alpha virt. eigenvalues -- 0.38414 0.38930 0.42686 0.52783 0.55681 Alpha virt. eigenvalues -- 0.57516 0.61173 0.88819 0.89488 0.90964 Alpha virt. eigenvalues -- 0.94753 0.96192 1.00691 1.04697 1.05015 Alpha virt. eigenvalues -- 1.05923 1.08975 1.11815 1.14553 1.18395 Alpha virt. eigenvalues -- 1.22213 1.29349 1.30586 1.32515 1.34847 Alpha virt. eigenvalues -- 1.35652 1.37405 1.41522 1.42417 1.42870 Alpha virt. eigenvalues -- 1.48553 1.55716 1.60384 1.64326 1.72474 Alpha virt. eigenvalues -- 1.79505 1.82687 2.13970 2.18733 2.25685 Alpha virt. eigenvalues -- 2.73600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.354319 0.396696 0.391533 0.443858 -0.040096 -0.093562 2 H 0.396696 0.453663 -0.020184 -0.049553 0.001839 0.001706 3 H 0.391533 -0.020184 0.453685 -0.046724 -0.001241 0.002367 4 C 0.443858 -0.049553 -0.046724 5.357212 0.404468 0.476317 5 H -0.040096 0.001839 -0.001241 0.404468 0.454201 -0.037460 6 C -0.093562 0.001706 0.002367 0.476317 -0.037460 5.337187 7 H 0.001514 0.001413 0.000008 -0.051486 0.001864 0.399516 8 H 0.002389 0.000008 -0.000045 -0.047161 -0.001356 0.393511 9 H 0.000023 0.000001 0.000000 0.000759 -0.000001 -0.002806 10 C -0.011803 0.000321 0.000052 -0.047889 0.000380 0.038628 11 H 0.000316 0.000010 -0.000002 -0.003694 0.000617 -0.012152 12 C -0.051218 -0.002057 0.000981 -0.103465 0.000948 -0.056428 13 H 0.000357 0.000561 -0.000004 0.000742 0.000005 0.000547 14 C 0.057847 -0.011617 -0.008159 -0.072590 0.000011 -0.019436 15 H -0.017387 0.000961 -0.000470 -0.006405 0.000802 0.000632 16 H -0.007799 -0.000625 -0.001001 0.000796 0.000004 0.000132 7 8 9 10 11 12 1 C 0.001514 0.002389 0.000023 -0.011803 0.000316 -0.051218 2 H 0.001413 0.000008 0.000001 0.000321 0.000010 -0.002057 3 H 0.000008 -0.000045 0.000000 0.000052 -0.000002 0.000981 4 C -0.051486 -0.047161 0.000759 -0.047889 -0.003694 -0.103465 5 H 0.001864 -0.001356 -0.000001 0.000380 0.000617 0.000948 6 C 0.399516 0.393511 -0.002806 0.038628 -0.012152 -0.056428 7 H 0.460835 -0.020806 -0.000253 -0.009211 0.000707 -0.002861 8 H -0.020806 0.457860 -0.000515 -0.005573 -0.000665 0.000504 9 H -0.000253 -0.000515 0.454131 0.391269 -0.021085 -0.046056 10 C -0.009211 -0.005573 0.391269 5.322027 0.399118 0.471047 11 H 0.000707 -0.000665 -0.021085 0.399118 0.460770 -0.050977 12 C -0.002861 0.000504 -0.046056 0.471047 -0.050977 5.332640 13 H 0.000396 -0.000005 -0.001358 -0.037946 0.001839 0.405151 14 C 0.000497 0.000128 0.002364 -0.094147 0.001777 0.447502 15 H 0.000012 -0.000006 0.000012 0.001836 0.001373 -0.050449 16 H -0.000002 0.000000 -0.000044 0.002361 0.000007 -0.045570 13 14 15 16 1 C 0.000357 0.057847 -0.017387 -0.007799 2 H 0.000561 -0.011617 0.000961 -0.000625 3 H -0.000004 -0.008159 -0.000470 -0.001001 4 C 0.000742 -0.072590 -0.006405 0.000796 5 H 0.000005 0.000011 0.000802 0.000004 6 C 0.000547 -0.019436 0.000632 0.000132 7 H 0.000396 0.000497 0.000012 -0.000002 8 H -0.000005 0.000128 -0.000006 0.000000 9 H -0.001358 0.002364 0.000012 -0.000044 10 C -0.037946 -0.094147 0.001836 0.002361 11 H 0.001839 0.001777 0.001373 0.000007 12 C 0.405151 0.447502 -0.050449 -0.045570 13 H 0.453679 -0.038868 0.001849 -0.001313 14 C -0.038868 5.384069 0.400484 0.392184 15 H 0.001849 0.400484 0.462942 -0.020221 16 H -0.001313 0.392184 -0.020221 0.452685 Mulliken atomic charges: 1 1 C -0.426986 2 H 0.226858 3 H 0.229205 4 C -0.255185 5 H 0.215014 6 C -0.428701 7 H 0.217857 8 H 0.221733 9 H 0.223560 10 C -0.420470 11 H 0.222041 12 C -0.249691 13 H 0.214369 14 C -0.442045 15 H 0.224035 16 H 0.228404 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029077 4 C -0.040171 6 C 0.010890 10 C 0.025131 12 C -0.035322 14 C 0.010394 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.826531 2 H 0.361947 3 H 0.507485 4 C -0.486796 5 H 0.449836 6 C -0.854116 7 H 0.357589 8 H 0.498485 9 H 0.528186 10 C -0.838272 11 H 0.344700 12 C -0.512389 13 H 0.463865 14 C -0.832046 15 H 0.337380 16 H 0.500678 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042901 2 H 0.000000 3 H 0.000000 4 C -0.036960 5 H 0.000000 6 C 0.001958 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.034614 11 H 0.000000 12 C -0.048524 13 H 0.000000 14 C 0.006011 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.4525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1152 Y= -0.0613 Z= 0.0256 Tot= 0.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2556 YY= -43.8011 ZZ= -36.2268 XY= -5.4075 XZ= -0.9860 YZ= -1.7486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1722 YY= -4.3733 ZZ= 3.2011 XY= -5.4075 XZ= -0.9860 YZ= -1.7486 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2369 YYY= -0.2620 ZZZ= 0.2127 XYY= -0.1053 XXY= -0.3958 XXZ= 0.3126 XZZ= 0.2350 YZZ= 0.2971 YYZ= 0.6240 XYZ= 0.3622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.8894 YYYY= -362.0702 ZZZZ= -91.3473 XXXY= -22.5988 XXXZ= -7.9119 YYYX= -23.4428 YYYZ= -9.8818 ZZZX= -1.9491 ZZZY= -3.6159 XXYY= -119.5149 XXZZ= -72.9589 YYZZ= -71.3042 XXYZ= -2.8729 YYXZ= -0.3304 ZZXY= -2.6062 N-N= 2.312078623923D+02 E-N=-1.000603740287D+03 KE= 2.311706490830D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.723 -6.295 67.816 1.630 1.691 49.427 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 -0.017649356 -0.042394644 -0.011222436 2 1 0.000474461 0.012630814 -0.002051482 3 1 -0.000396692 0.011300793 0.000287570 4 6 -0.014874505 0.078157020 0.005419958 5 1 0.000169959 -0.000756389 -0.000097879 6 6 0.023255310 -0.028595198 -0.014042355 7 1 -0.000483656 0.011282628 -0.002496513 8 1 0.000488116 0.009888651 0.000304528 9 1 0.000561437 -0.006029673 -0.000588624 10 6 0.026149043 0.032411274 0.016547695 11 1 -0.000527641 -0.014617420 0.001702671 12 6 -0.007203862 -0.069545645 -0.007788650 13 1 -0.000090674 0.000640412 0.000086987 14 6 -0.011812539 0.036779855 0.013268222 15 1 0.001802478 -0.017695113 0.001832006 16 1 0.000138120 -0.013457365 -0.001161698 ------------------------------------------------------------------- Cartesian Forces: Max 0.078157020 RMS 0.020441000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017309772 RMS 0.003449439 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02444 0.00280 0.00478 0.00586 0.00764 Eigenvalues --- 0.00811 0.00946 0.00958 0.01079 0.01191 Eigenvalues --- 0.01212 0.01224 0.01250 0.01271 0.01292 Eigenvalues --- 0.01520 0.01639 0.01968 0.02061 0.02534 Eigenvalues --- 0.03234 0.03523 0.03684 0.04625 0.05960 Eigenvalues --- 0.06173 0.06593 0.07679 0.18806 0.23273 Eigenvalues --- 0.23908 0.26645 0.26826 0.28679 0.28870 Eigenvalues --- 0.29698 0.31841 0.32207 0.32542 0.33975 Eigenvalues --- 0.39051 0.39116 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R26 1 0.30342 -0.28747 -0.19952 0.18114 -0.16466 R7 R9 D106 R24 D27 1 0.16241 0.15445 -0.14698 -0.14240 -0.13962 RFO step: Lambda0=9.628554145D-04 Lambda=-3.13880703D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.01361524 RMS(Int)= 0.00045321 Iteration 2 RMS(Cart)= 0.00024815 RMS(Int)= 0.00038369 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 -0.00077 0.00000 -0.00205 -0.00220 2.02727 R2 2.02630 -0.00132 0.00000 -0.00054 -0.00053 2.02577 R3 2.62385 -0.01025 0.00000 -0.02138 -0.02103 2.60282 R4 5.03941 -0.00100 0.00000 0.02799 0.02824 5.06765 R5 4.11920 -0.00111 0.00000 0.00226 0.00251 4.12171 R6 4.51990 -0.00109 0.00000 0.01598 0.01571 4.53561 R7 4.52804 0.00446 0.00000 0.05793 0.05780 4.58584 R8 5.07129 0.00175 0.00000 0.03251 0.03281 5.10409 R9 4.68052 -0.00153 0.00000 0.00354 0.00331 4.68383 R10 4.59418 0.00246 0.00000 0.03955 0.03938 4.63356 R11 2.03253 0.00011 0.00000 0.00017 0.00017 2.03270 R12 2.62397 -0.01731 0.00000 -0.01523 -0.01471 2.60925 R13 5.03971 -0.00266 0.00000 0.00601 0.00576 5.04547 R14 4.93398 0.00146 0.00000 0.04231 0.04253 4.97651 R15 4.87029 0.01190 0.00000 0.12523 0.12497 4.99527 R16 4.77463 0.00388 0.00000 0.07531 0.07533 4.84995 R17 4.64942 0.00649 0.00000 0.08691 0.08724 4.73665 R18 2.02946 -0.00080 0.00000 -0.00223 -0.00219 2.02727 R19 2.02628 -0.00280 0.00000 -0.00157 -0.00150 2.02478 R20 4.87132 0.00237 0.00000 -0.02924 -0.02933 4.84199 R21 4.26661 0.00032 0.00000 -0.07189 -0.07163 4.19499 R22 4.61819 -0.00003 0.00000 -0.01975 -0.02020 4.59800 R23 4.95437 0.00065 0.00000 0.03546 0.03521 4.98958 R24 4.76251 -0.00154 0.00000 -0.03913 -0.03935 4.72316 R25 4.98203 0.00268 0.00000 0.05599 0.05600 5.03802 R26 4.65767 0.00435 0.00000 0.00779 0.00764 4.66531 R27 2.02630 -0.00190 0.00000 0.00019 0.00014 2.02644 R28 2.02947 -0.00104 0.00000 -0.00289 -0.00264 2.02682 R29 2.62385 -0.01636 0.00000 -0.01378 -0.01284 2.61101 R30 2.03253 0.00004 0.00000 -0.00022 -0.00022 2.03231 R31 2.62397 -0.00877 0.00000 -0.01975 -0.01987 2.60410 R32 2.02946 -0.00154 0.00000 -0.00307 -0.00346 2.02600 R33 2.02628 -0.00214 0.00000 -0.00140 -0.00138 2.02490 A1 2.04993 -0.00267 0.00000 -0.00511 -0.00553 2.04440 A2 2.11411 0.00333 0.00000 0.00519 0.00450 2.11861 A3 2.08318 -0.00052 0.00000 -0.00101 -0.00130 2.08189 A4 1.37263 -0.00039 0.00000 0.00625 0.00607 1.37870 A5 2.11915 -0.00067 0.00000 -0.00011 -0.00107 2.11807 A6 2.11866 0.00023 0.00000 0.01217 0.01194 2.13060 A7 1.32894 0.00160 0.00000 0.02154 0.02159 1.35053 A8 1.34785 0.00229 0.00000 0.01853 0.01850 1.36634 A9 1.98545 0.00348 0.00000 0.03120 0.03137 2.01682 A10 0.87172 -0.00128 0.00000 -0.00864 -0.00889 0.86283 A11 0.87182 -0.00269 0.00000 -0.01204 -0.01215 0.85967 A12 0.78634 -0.00149 0.00000 -0.00846 -0.00859 0.77775 A13 2.05691 0.00113 0.00000 0.00511 0.00507 2.06199 A14 2.16941 -0.00243 0.00000 -0.00878 -0.01052 2.15889 A15 1.90024 -0.00694 0.00000 -0.03805 -0.03832 1.86192 A16 2.15413 -0.00666 0.00000 -0.04680 -0.04697 2.10716 A17 2.05686 0.00131 0.00000 0.00377 0.00372 2.06059 A18 1.79767 0.00122 0.00000 0.01364 0.01367 1.81134 A19 1.39097 0.00140 0.00000 0.01477 0.01494 1.40591 A20 2.06385 -0.00074 0.00000 0.00336 0.00342 2.06727 A21 1.78920 0.00093 0.00000 0.01325 0.01321 1.80241 A22 1.35699 0.00172 0.00000 0.02091 0.02088 1.37787 A23 1.88213 -0.00464 0.00000 -0.04323 -0.04325 1.83888 A24 2.12990 -0.00462 0.00000 -0.05250 -0.05245 2.07745 A25 0.98350 -0.00605 0.00000 -0.01837 -0.01845 0.96505 A26 1.12299 -0.00554 0.00000 -0.02292 -0.02291 1.10009 A27 0.85453 -0.00341 0.00000 -0.01691 -0.01700 0.83753 A28 1.12261 -0.00526 0.00000 -0.02448 -0.02442 1.09819 A29 1.06512 -0.00486 0.00000 -0.02721 -0.02708 1.03804 A30 0.88081 -0.00336 0.00000 -0.02546 -0.02514 0.85567 A31 2.11409 0.00414 0.00000 0.00208 0.00079 2.11488 A32 2.11914 -0.00147 0.00000 -0.00111 -0.00323 2.11591 A33 2.01085 0.00216 0.00000 0.03631 0.03641 2.04725 A34 2.04995 -0.00266 0.00000 -0.00091 -0.00203 2.04792 A35 1.34793 -0.00136 0.00000 0.01504 0.01491 1.36284 A36 2.04082 -0.00145 0.00000 0.01716 0.01689 2.05771 A37 1.34711 0.00297 0.00000 0.03278 0.03296 1.38007 A38 1.28011 0.00153 0.00000 0.03774 0.03780 1.31791 A39 2.09147 -0.00103 0.00000 0.03272 0.03252 2.12399 A40 0.74608 -0.00150 0.00000 0.00300 0.00282 0.74890 A41 0.85315 -0.00451 0.00000 -0.00462 -0.00492 0.84823 A42 0.87409 -0.00234 0.00000 -0.00404 -0.00432 0.86977 A43 0.85307 -0.00222 0.00000 -0.00049 -0.00071 0.85236 A44 0.86200 -0.00452 0.00000 -0.00500 -0.00537 0.85663 A45 2.19884 -0.00195 0.00000 0.01632 0.01603 2.21487 A46 0.75336 -0.00154 0.00000 0.00195 0.00168 0.75504 A47 1.39849 0.00060 0.00000 0.01957 0.01952 1.41801 A48 1.94889 -0.00035 0.00000 0.02799 0.02772 1.97661 A49 1.44633 0.00214 0.00000 0.01603 0.01615 1.46248 A50 1.26213 -0.00059 0.00000 0.02530 0.02513 1.28726 A51 1.99504 0.00285 0.00000 0.04554 0.04557 2.04062 A52 2.04993 -0.00294 0.00000 -0.00273 -0.00387 2.04606 A53 2.11915 -0.00227 0.00000 -0.00417 -0.00588 2.11327 A54 2.11411 0.00522 0.00000 0.00694 0.00498 2.11909 A55 0.96551 -0.00614 0.00000 -0.01638 -0.01654 0.94897 A56 1.08395 -0.00520 0.00000 -0.02025 -0.02033 1.06362 A57 1.90038 -0.00564 0.00000 -0.05098 -0.05122 1.84916 A58 1.84621 0.00105 0.00000 0.01129 0.01126 1.85747 A59 0.84115 -0.00250 0.00000 -0.01671 -0.01674 0.82441 A60 1.08327 -0.00504 0.00000 -0.01753 -0.01763 1.06564 A61 1.01171 -0.00441 0.00000 -0.02027 -0.02032 0.99140 A62 2.11821 -0.00494 0.00000 -0.05628 -0.05642 2.06179 A63 1.44209 0.00123 0.00000 0.01419 0.01420 1.45629 A64 0.84992 -0.00389 0.00000 -0.01926 -0.01916 0.83076 A65 2.14545 -0.00099 0.00000 -0.00120 -0.00117 2.14428 A66 1.87451 0.00120 0.00000 0.00784 0.00786 1.88237 A67 1.80078 -0.00594 0.00000 -0.02216 -0.02234 1.77843 A68 1.46339 0.00153 0.00000 0.01199 0.01202 1.47540 A69 2.03078 -0.00546 0.00000 -0.02870 -0.02887 2.00192 A70 2.05691 0.00179 0.00000 0.00561 0.00544 2.06235 A71 2.16941 -0.00295 0.00000 -0.01173 -0.01313 2.15628 A72 2.05686 0.00115 0.00000 0.00603 0.00594 2.06280 A73 0.76589 -0.00113 0.00000 -0.00533 -0.00544 0.76045 A74 0.88818 -0.00171 0.00000 -0.01182 -0.01195 0.87623 A75 1.97757 0.00010 0.00000 0.00733 0.00716 1.98473 A76 1.30352 0.00241 0.00000 0.03056 0.03054 1.33407 A77 0.89710 -0.00330 0.00000 -0.01684 -0.01679 0.88031 A78 2.09883 0.00178 0.00000 0.01323 0.01337 2.11220 A79 1.29505 -0.00002 0.00000 0.01093 0.01092 1.30598 A80 1.31778 0.00324 0.00000 0.02677 0.02681 1.34459 A81 2.11741 0.00051 0.00000 0.01635 0.01622 2.13363 A82 2.11409 0.00255 0.00000 0.00270 0.00203 2.11611 A83 2.11914 -0.00084 0.00000 0.00024 -0.00046 2.11868 A84 2.04995 -0.00171 0.00000 -0.00298 -0.00346 2.04650 D1 3.14046 -0.00216 0.00000 -0.02544 -0.02545 3.11501 D2 0.00076 -0.00826 0.00000 -0.09192 -0.09177 -0.09101 D3 -1.10570 -0.00514 0.00000 -0.03339 -0.03349 -1.13920 D4 -1.46539 -0.00348 0.00000 -0.03012 -0.03037 -1.49576 D5 -0.00079 0.00565 0.00000 0.04572 0.04589 0.04510 D6 -3.14049 -0.00044 0.00000 -0.02076 -0.02044 3.12226 D7 2.03623 0.00268 0.00000 0.03776 0.03784 2.07407 D8 1.67655 0.00433 0.00000 0.04103 0.04096 1.71752 D9 -1.55738 0.00097 0.00000 0.00375 0.00384 -1.55354 D10 1.58611 -0.00512 0.00000 -0.06272 -0.06249 1.52362 D11 0.47965 -0.00200 0.00000 -0.00420 -0.00421 0.47544 D12 0.11996 -0.00035 0.00000 -0.00093 -0.00108 0.11888 D13 -2.52225 -0.00073 0.00000 -0.00746 -0.00772 -2.52997 D14 -2.98491 -0.00166 0.00000 -0.00870 -0.00909 -2.99400 D15 -2.04990 -0.00116 0.00000 -0.02452 -0.02447 -2.07437 D16 2.00673 -0.00054 0.00000 -0.00713 -0.00725 1.99948 D17 -2.02634 -0.00003 0.00000 0.00005 -0.00004 -2.02638 D18 -2.48901 -0.00095 0.00000 -0.00118 -0.00141 -2.49042 D19 -1.55399 -0.00046 0.00000 -0.01701 -0.01679 -1.57079 D20 2.50263 0.00016 0.00000 0.00039 0.00043 2.50306 D21 -3.07471 0.00013 0.00000 0.00179 0.00169 -3.07302 D22 2.74581 -0.00080 0.00000 0.00056 0.00031 2.74613 D23 -2.60235 -0.00030 0.00000 -0.01527 -0.01507 -2.61742 D24 1.45427 0.00032 0.00000 0.00213 0.00216 1.45642 D25 0.94982 0.00075 0.00000 -0.00627 -0.00593 0.94389 D26 -0.00109 0.00823 0.00000 0.10357 0.10339 0.10230 D27 3.14125 0.00230 0.00000 -0.00132 -0.00159 3.13966 D28 -1.57084 0.00669 0.00000 0.06174 0.06164 -1.50921 D29 -3.14079 0.00214 0.00000 0.03710 0.03711 -3.10368 D30 0.00155 -0.00379 0.00000 -0.06780 -0.06787 -0.06632 D31 1.57265 0.00060 0.00000 -0.00473 -0.00464 1.56800 D32 1.12992 0.00357 0.00000 0.04966 0.04951 1.17943 D33 -2.01093 -0.00236 0.00000 -0.05524 -0.05547 -2.06640 D34 -0.43983 0.00203 0.00000 0.00782 0.00775 -0.43207 D35 1.52407 0.00161 0.00000 0.03668 0.03724 1.56131 D36 -1.61678 -0.00431 0.00000 -0.06821 -0.06773 -1.68451 D37 -0.04568 0.00007 0.00000 -0.00515 -0.00451 -0.05019 D38 1.57595 0.00120 0.00000 0.00580 0.00607 1.58202 D39 2.59183 0.00230 0.00000 0.01126 0.01143 2.60326 D40 1.99071 0.00264 0.00000 0.02019 0.02049 2.01120 D41 -2.51075 -0.00044 0.00000 -0.00036 -0.00029 -2.51104 D42 -1.49487 0.00067 0.00000 0.00510 0.00507 -1.48980 D43 -2.09599 0.00100 0.00000 0.01403 0.01413 -2.08186 D44 2.08792 0.00017 0.00000 -0.00476 -0.00446 2.08346 D45 3.10380 0.00128 0.00000 0.00069 0.00090 3.10470 D46 2.50268 0.00161 0.00000 0.00962 0.00996 2.51264 D47 2.56184 0.00062 0.00000 -0.00723 -0.00685 2.55500 D48 -2.70546 0.00172 0.00000 -0.00178 -0.00148 -2.70695 D49 2.97660 0.00206 0.00000 0.00715 0.00758 2.98417 D50 2.44159 0.00045 0.00000 0.00120 0.00123 2.44282 D51 -2.43298 -0.00149 0.00000 -0.00278 -0.00275 -2.43573 D52 3.11094 0.00042 0.00000 0.00382 0.00379 3.11473 D53 -3.09930 -0.00103 0.00000 -0.00222 -0.00223 -3.10153 D54 -1.69068 -0.00297 0.00000 -0.00620 -0.00621 -1.69689 D55 -2.42995 -0.00107 0.00000 0.00040 0.00033 -2.42961 D56 1.72761 0.00122 0.00000 0.00672 0.00664 1.73426 D57 3.13623 -0.00072 0.00000 0.00275 0.00266 3.13889 D58 2.39697 0.00118 0.00000 0.00934 0.00920 2.40617 D59 2.50796 0.00045 0.00000 0.00160 0.00161 2.50957 D60 1.50711 -0.00025 0.00000 -0.00386 -0.00390 1.50321 D61 2.04136 -0.00075 0.00000 -0.01290 -0.01290 2.02846 D62 -1.59291 0.00018 0.00000 -0.00822 -0.00821 -1.60113 D63 -2.59376 -0.00052 0.00000 -0.01368 -0.01372 -2.60748 D64 -2.05951 -0.00102 0.00000 -0.02272 -0.02272 -2.08224 D65 -2.07503 0.00050 0.00000 0.00706 0.00700 -2.06802 D66 -3.07588 -0.00020 0.00000 0.00160 0.00150 -3.07438 D67 -2.54163 -0.00070 0.00000 -0.00744 -0.00750 -2.54913 D68 -2.51963 -0.00050 0.00000 0.00176 0.00163 -2.51799 D69 2.76271 -0.00119 0.00000 -0.00370 -0.00387 2.75884 D70 -2.98623 -0.00169 0.00000 -0.01274 -0.01288 -2.99910 D71 -1.02064 0.00078 0.00000 0.01847 0.01817 -1.00246 D72 -1.94241 0.00031 0.00000 -0.02162 -0.02112 -1.96353 D73 2.53333 0.00139 0.00000 0.00314 0.00336 2.53668 D74 2.98744 0.00234 0.00000 0.00478 0.00505 2.99249 D75 -2.04900 0.00051 0.00000 0.00825 0.00837 -2.04063 D76 2.04935 0.00182 0.00000 0.00941 0.00977 2.05911 D77 3.10683 0.00128 0.00000 0.00048 0.00071 3.10754 D78 -2.72224 0.00223 0.00000 0.00212 0.00240 -2.71984 D79 -1.47550 0.00041 0.00000 0.00560 0.00572 -1.46978 D80 2.62285 0.00171 0.00000 0.00675 0.00712 2.62997 D81 2.10721 0.00025 0.00000 -0.00773 -0.00757 2.09964 D82 2.56133 0.00121 0.00000 -0.00610 -0.00588 2.55545 D83 -2.47512 -0.00062 0.00000 -0.00262 -0.00256 -2.47768 D84 1.62323 0.00068 0.00000 -0.00146 -0.00116 1.62207 D85 1.93128 0.00070 0.00000 0.02412 0.02409 1.95537 D86 -0.41457 0.00163 0.00000 0.00756 0.00714 -0.40743 D87 -0.03692 -0.00007 0.00000 -0.00228 -0.00209 -0.03901 D88 1.68655 -0.00029 0.00000 -0.01488 -0.01501 1.67154 D89 -1.45315 0.00535 0.00000 0.04826 0.04788 -1.40527 D90 -2.10191 -0.00182 0.00000 -0.04125 -0.04157 -2.14348 D91 -1.72426 -0.00352 0.00000 -0.05109 -0.05079 -1.77505 D92 -0.00079 -0.00374 0.00000 -0.06369 -0.06371 -0.06450 D93 -3.14049 0.00190 0.00000 -0.00055 -0.00083 -3.14132 D94 1.03934 0.00449 0.00000 0.06661 0.06647 1.10581 D95 1.41698 0.00278 0.00000 0.05676 0.05725 1.47423 D96 3.14046 0.00256 0.00000 0.04417 0.04432 -3.09841 D97 0.00076 0.00821 0.00000 0.10731 0.10721 0.10797 D98 0.47537 -0.00201 0.00000 -0.00581 -0.00604 0.46933 D99 -1.07947 -0.00450 0.00000 -0.02945 -0.02960 -1.10906 D100 2.06287 0.00285 0.00000 0.03770 0.03764 2.10051 D101 0.11163 -0.00051 0.00000 -0.00144 -0.00180 0.10983 D102 -1.44320 -0.00300 0.00000 -0.02508 -0.02536 -1.46857 D103 1.69913 0.00435 0.00000 0.04207 0.04188 1.74101 D104 1.55375 -0.00549 0.00000 -0.06607 -0.06585 1.48790 D105 -0.00109 -0.00798 0.00000 -0.08971 -0.08941 -0.09050 D106 3.14125 -0.00064 0.00000 -0.02256 -0.02216 3.11908 D107 -1.58595 0.00015 0.00000 -0.00293 -0.00294 -1.58890 D108 -3.14079 -0.00234 0.00000 -0.02657 -0.02650 3.11589 D109 0.00155 0.00501 0.00000 0.04059 0.04074 0.04229 Item Value Threshold Converged? Maximum Force 0.017310 0.000450 NO RMS Force 0.003449 0.000300 NO Maximum Displacement 0.083159 0.001800 NO RMS Displacement 0.013702 0.001200 NO Predicted change in Energy=-1.506688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017794 -0.004071 -0.010405 2 1 0 -0.017014 0.008144 1.062310 3 1 0 0.935458 0.017684 -0.500305 4 6 0 -1.193164 0.034931 -0.727400 5 1 0 -1.132277 0.045459 -1.801280 6 6 0 -2.445681 -0.012675 -0.148241 7 1 0 -2.565872 0.009634 0.917556 8 1 0 -3.335195 0.022183 -0.744557 9 1 0 -3.436125 -2.328717 0.321026 10 6 0 -2.496433 -2.231658 -0.186403 11 1 0 -2.520300 -2.177084 -1.257297 12 6 0 -1.302047 -2.301191 0.504727 13 1 0 -1.339847 -2.394962 1.575416 14 6 0 -0.067100 -2.182980 -0.095189 15 1 0 0.028944 -2.110193 -1.160507 16 1 0 0.837672 -2.221962 0.477567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072785 0.000000 3 H 1.071992 1.830044 0.000000 4 C 1.377351 2.141753 2.140771 0.000000 5 H 2.109919 3.073330 2.443120 1.075657 0.000000 6 C 2.431811 2.713722 3.399554 1.380757 2.112096 7 H 2.711826 2.552966 3.777527 2.142626 3.073850 8 H 3.397766 3.778266 4.277634 2.142138 2.443369 9 H 4.147145 4.207225 5.029008 3.422996 3.930472 10 C 3.337179 3.567004 4.115331 2.669946 3.107090 11 H 3.541082 4.052437 4.163209 2.633457 2.676233 12 C 2.681684 2.700970 3.375456 2.643380 3.294428 13 H 3.158957 2.790714 3.912351 3.350949 4.171429 14 C 2.181116 2.478576 2.451972 2.566485 3.001881 15 H 2.400139 3.070892 2.405305 2.506529 2.530980 16 H 2.426722 2.458818 2.445774 3.266467 3.770284 6 7 8 9 10 6 C 0.000000 7 H 1.072785 0.000000 8 H 1.071468 1.831567 0.000000 9 H 2.562272 2.565360 2.583096 0.000000 10 C 2.219891 2.499387 2.468776 1.072346 0.000000 11 H 2.433154 3.084445 2.400777 1.831074 1.072549 12 C 2.640373 2.666007 3.330536 2.142146 1.381685 13 H 3.141520 2.778129 3.899523 2.443821 2.113851 14 C 3.220355 3.475209 3.995606 3.397764 2.431532 15 H 3.398239 3.942725 4.004681 3.774837 2.709457 16 H 4.006618 4.093620 4.893117 4.277995 3.399589 11 12 13 14 15 11 H 0.000000 12 C 2.145757 0.000000 13 H 3.076557 1.075452 0.000000 14 C 2.714539 1.378030 2.110863 0.000000 15 H 2.551958 2.140332 3.072451 1.072112 0.000000 16 H 3.779913 2.141358 2.444747 1.071532 1.830251 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 1.637600 -0.134976 0.270863 2 1 0 1.522726 -0.327379 1.319983 3 1 0 2.381552 -0.702899 -0.251788 4 6 0 0.919024 0.856689 -0.359491 5 1 0 1.093424 1.021204 -1.408089 6 6 0 -0.064334 1.601979 0.260216 7 1 0 -0.256640 1.503306 1.311002 8 1 0 -0.598206 2.366129 -0.268082 9 1 0 -2.437327 0.635584 0.275272 10 6 0 -1.648224 0.131872 -0.247716 11 1 0 -1.503110 0.385807 -1.279618 12 6 0 -0.934612 -0.889234 0.349908 13 1 0 -1.150607 -1.126245 1.376440 14 6 0 0.088155 -1.570080 -0.274082 15 1 0 0.329915 -1.389571 -1.302864 16 1 0 0.632623 -2.343436 0.229562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4988104 4.0198005 2.4852617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.5360806597 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=4687320. SCF Done: E(RHF) = -231.586713270 A.U. after 14 cycles Convg = 0.4096D-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 -0.009004669 -0.034984530 -0.008284732 2 1 0.000253421 0.010734503 -0.001266385 3 1 0.000128972 0.009439915 0.000423162 4 6 -0.009007636 0.061977686 0.001390141 5 1 0.000149594 -0.000172097 -0.000046318 6 6 0.010929217 -0.028100934 -0.009668942 7 1 -0.000596387 0.009899211 -0.001653264 8 1 -0.000471104 0.008789890 0.000482765 9 1 -0.000017136 -0.005084242 -0.001044325 10 6 0.013876971 0.030426285 0.012057545 11 1 -0.000306907 -0.012797055 0.000999894 12 6 -0.003289750 -0.055191151 -0.003861297 13 1 -0.000188300 0.000313428 0.000047558 14 6 -0.004921643 0.031144523 0.010755512 15 1 0.001614297 -0.015151543 0.000701511 16 1 0.000851059 -0.011243888 -0.001032826 ------------------------------------------------------------------- Cartesian Forces: Max 0.061977686 RMS 0.016255648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009148670 RMS 0.002298717 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02446 0.00280 0.00485 0.00589 0.00769 Eigenvalues --- 0.00811 0.00946 0.00951 0.01088 0.01191 Eigenvalues --- 0.01210 0.01221 0.01249 0.01270 0.01293 Eigenvalues --- 0.01520 0.01637 0.01967 0.02060 0.02511 Eigenvalues --- 0.03230 0.03520 0.03680 0.04623 0.05950 Eigenvalues --- 0.06157 0.06584 0.07657 0.18785 0.23267 Eigenvalues --- 0.23897 0.26640 0.26821 0.28657 0.28850 Eigenvalues --- 0.29701 0.31831 0.32189 0.32532 0.33986 Eigenvalues --- 0.39051 0.39115 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R26 1 0.30421 -0.28881 -0.19996 0.18266 -0.16571 R7 R9 D106 R24 R6 1 0.16353 0.15411 -0.14602 -0.14290 0.13995 RFO step: Lambda0=2.109342683D-04 Lambda=-2.39516129D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.01331147 RMS(Int)= 0.00051669 Iteration 2 RMS(Cart)= 0.00028102 RMS(Int)= 0.00043625 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00043625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 -0.00034 0.00000 -0.00108 -0.00109 2.02618 R2 2.02577 -0.00057 0.00000 0.00038 0.00051 2.02628 R3 2.60282 -0.00461 0.00000 -0.00666 -0.00601 2.59681 R4 5.06765 0.00029 0.00000 0.01876 0.01876 5.08641 R5 4.12171 -0.00139 0.00000 -0.02705 -0.02698 4.09474 R6 4.53561 -0.00049 0.00000 0.00723 0.00686 4.54247 R7 4.58584 0.00327 0.00000 0.04641 0.04612 4.63196 R8 5.10409 0.00186 0.00000 0.03220 0.03262 5.13671 R9 4.68383 -0.00117 0.00000 -0.01032 -0.01047 4.67336 R10 4.63356 0.00172 0.00000 0.02573 0.02537 4.65893 R11 2.03270 0.00005 0.00000 -0.00006 -0.00006 2.03263 R12 2.60925 -0.00829 0.00000 -0.00491 -0.00451 2.60474 R13 5.04547 -0.00057 0.00000 0.01023 0.00991 5.05537 R14 4.97651 0.00202 0.00000 0.04771 0.04826 5.02477 R15 4.99527 0.00915 0.00000 0.12269 0.12262 5.11788 R16 4.84995 0.00391 0.00000 0.06809 0.06804 4.91799 R17 4.73665 0.00577 0.00000 0.09446 0.09489 4.83155 R18 2.02727 -0.00039 0.00000 -0.00116 -0.00113 2.02614 R19 2.02478 -0.00125 0.00000 0.00023 0.00038 2.02516 R20 4.84199 0.00089 0.00000 -0.02814 -0.02836 4.81363 R21 4.19499 -0.00099 0.00000 -0.07054 -0.07054 4.12445 R22 4.59800 -0.00030 0.00000 -0.01573 -0.01606 4.58193 R23 4.98958 0.00174 0.00000 0.03658 0.03629 5.02587 R24 4.72316 -0.00146 0.00000 -0.03652 -0.03675 4.68641 R25 5.03802 0.00292 0.00000 0.05823 0.05842 5.09645 R26 4.66531 0.00278 0.00000 0.01133 0.01107 4.67638 R27 2.02644 -0.00081 0.00000 0.00084 0.00087 2.02731 R28 2.02682 -0.00052 0.00000 -0.00142 -0.00123 2.02560 R29 2.61101 -0.00791 0.00000 -0.00424 -0.00344 2.60756 R30 2.03231 0.00003 0.00000 -0.00025 -0.00025 2.03206 R31 2.60410 -0.00383 0.00000 -0.00634 -0.00632 2.59778 R32 2.02600 -0.00072 0.00000 -0.00167 -0.00188 2.02412 R33 2.02490 -0.00097 0.00000 0.00003 0.00017 2.02508 A1 2.04440 -0.00140 0.00000 -0.00308 -0.00388 2.04051 A2 2.11861 0.00142 0.00000 -0.00069 -0.00191 2.11671 A3 2.08189 -0.00005 0.00000 0.00741 0.00722 2.08911 A4 1.37870 0.00015 0.00000 0.01281 0.01277 1.39147 A5 2.11807 -0.00040 0.00000 -0.00176 -0.00338 2.11469 A6 2.13060 0.00080 0.00000 0.02293 0.02272 2.15332 A7 1.35053 0.00153 0.00000 0.02766 0.02780 1.37832 A8 1.36634 0.00173 0.00000 0.02474 0.02482 1.39116 A9 2.01682 0.00282 0.00000 0.03786 0.03794 2.05476 A10 0.86283 -0.00068 0.00000 -0.00497 -0.00528 0.85755 A11 0.85967 -0.00137 0.00000 -0.00721 -0.00745 0.85222 A12 0.77775 -0.00082 0.00000 -0.00573 -0.00595 0.77180 A13 2.06199 0.00058 0.00000 0.00333 0.00331 2.06530 A14 2.15889 -0.00157 0.00000 -0.01066 -0.01263 2.14625 A15 1.86192 -0.00458 0.00000 -0.04193 -0.04213 1.81979 A16 2.10716 -0.00470 0.00000 -0.05256 -0.05275 2.05440 A17 2.06059 0.00073 0.00000 0.00361 0.00360 2.06419 A18 1.81134 0.00101 0.00000 0.01670 0.01667 1.82801 A19 1.40591 0.00117 0.00000 0.01813 0.01830 1.42421 A20 2.06727 -0.00018 0.00000 0.00707 0.00704 2.07431 A21 1.80241 0.00082 0.00000 0.01569 0.01562 1.81803 A22 1.37787 0.00138 0.00000 0.02256 0.02255 1.40042 A23 1.83888 -0.00318 0.00000 -0.03956 -0.03959 1.79929 A24 2.07745 -0.00345 0.00000 -0.05015 -0.05018 2.02727 A25 0.96505 -0.00320 0.00000 -0.01328 -0.01346 0.95160 A26 1.10009 -0.00312 0.00000 -0.01958 -0.01968 1.08041 A27 0.83753 -0.00208 0.00000 -0.01671 -0.01688 0.82065 A28 1.09819 -0.00296 0.00000 -0.02060 -0.02069 1.07751 A29 1.03804 -0.00288 0.00000 -0.02508 -0.02509 1.01294 A30 0.85567 -0.00211 0.00000 -0.02283 -0.02266 0.83301 A31 2.11488 0.00183 0.00000 -0.00289 -0.00428 2.11060 A32 2.11591 -0.00090 0.00000 -0.00364 -0.00579 2.11012 A33 2.04725 0.00196 0.00000 0.03603 0.03614 2.08339 A34 2.04792 -0.00138 0.00000 -0.00266 -0.00389 2.04403 A35 1.36284 -0.00040 0.00000 0.01669 0.01667 1.37951 A36 2.05771 -0.00048 0.00000 0.01771 0.01752 2.07524 A37 1.38007 0.00220 0.00000 0.03349 0.03373 1.41380 A38 1.31791 0.00171 0.00000 0.04065 0.04080 1.35871 A39 2.12399 0.00024 0.00000 0.03523 0.03510 2.15909 A40 0.74890 -0.00070 0.00000 0.00286 0.00267 0.75156 A41 0.84823 -0.00232 0.00000 -0.00309 -0.00339 0.84484 A42 0.86977 -0.00132 0.00000 -0.00450 -0.00483 0.86494 A43 0.85236 -0.00113 0.00000 -0.00020 -0.00046 0.85190 A44 0.85663 -0.00232 0.00000 -0.00390 -0.00427 0.85236 A45 2.21487 -0.00062 0.00000 0.01743 0.01715 2.23203 A46 0.75504 -0.00075 0.00000 0.00146 0.00118 0.75622 A47 1.41801 0.00076 0.00000 0.02059 0.02058 1.43860 A48 1.97661 0.00033 0.00000 0.02967 0.02960 2.00621 A49 1.46248 0.00135 0.00000 0.01548 0.01565 1.47813 A50 1.28726 0.00023 0.00000 0.02829 0.02832 1.31559 A51 2.04062 0.00257 0.00000 0.04411 0.04412 2.08474 A52 2.04606 -0.00157 0.00000 -0.00356 -0.00475 2.04131 A53 2.11327 -0.00132 0.00000 -0.00472 -0.00639 2.10688 A54 2.11909 0.00240 0.00000 -0.00138 -0.00346 2.11563 A55 0.94897 -0.00318 0.00000 -0.01081 -0.01106 0.93791 A56 1.06362 -0.00282 0.00000 -0.01540 -0.01558 1.04804 A57 1.84916 -0.00390 0.00000 -0.04612 -0.04636 1.80280 A58 1.85747 0.00081 0.00000 0.01193 0.01193 1.86940 A59 0.82441 -0.00154 0.00000 -0.01463 -0.01476 0.80964 A60 1.06564 -0.00274 0.00000 -0.01403 -0.01422 1.05143 A61 0.99140 -0.00249 0.00000 -0.01745 -0.01760 0.97380 A62 2.06179 -0.00374 0.00000 -0.05297 -0.05315 2.00864 A63 1.45629 0.00096 0.00000 0.01430 0.01434 1.47063 A64 0.83076 -0.00231 0.00000 -0.01766 -0.01767 0.81309 A65 2.14428 -0.00044 0.00000 0.00074 0.00070 2.14497 A66 1.88237 0.00082 0.00000 0.00891 0.00891 1.89128 A67 1.77843 -0.00355 0.00000 -0.02388 -0.02406 1.75437 A68 1.47540 0.00110 0.00000 0.01303 0.01306 1.48846 A69 2.00192 -0.00354 0.00000 -0.03185 -0.03204 1.96987 A70 2.06235 0.00099 0.00000 0.00414 0.00402 2.06637 A71 2.15628 -0.00183 0.00000 -0.01171 -0.01326 2.14302 A72 2.06280 0.00060 0.00000 0.00407 0.00397 2.06677 A73 0.76045 -0.00056 0.00000 -0.00211 -0.00227 0.75818 A74 0.87623 -0.00097 0.00000 -0.00807 -0.00832 0.86790 A75 1.98473 0.00054 0.00000 0.01820 0.01809 2.00282 A76 1.33407 0.00223 0.00000 0.03839 0.03843 1.37250 A77 0.88031 -0.00177 0.00000 -0.01154 -0.01168 0.86863 A78 2.11220 0.00144 0.00000 0.01880 0.01886 2.13106 A79 1.30598 0.00052 0.00000 0.01919 0.01931 1.32528 A80 1.34459 0.00246 0.00000 0.03409 0.03427 1.37886 A81 2.13363 0.00112 0.00000 0.02868 0.02852 2.16215 A82 2.11611 0.00100 0.00000 -0.00206 -0.00326 2.11285 A83 2.11868 -0.00045 0.00000 -0.00123 -0.00255 2.11613 A84 2.04650 -0.00088 0.00000 -0.00187 -0.00287 2.04362 D1 3.11501 -0.00198 0.00000 -0.03604 -0.03597 3.07904 D2 -0.09101 -0.00683 0.00000 -0.10517 -0.10473 -0.19574 D3 -1.13920 -0.00375 0.00000 -0.04385 -0.04378 -1.18298 D4 -1.49576 -0.00289 0.00000 -0.04160 -0.04170 -1.53746 D5 0.04510 0.00446 0.00000 0.05803 0.05809 0.10319 D6 3.12226 -0.00039 0.00000 -0.01110 -0.01067 3.11159 D7 2.07407 0.00270 0.00000 0.05022 0.05028 2.12436 D8 1.71752 0.00355 0.00000 0.05247 0.05236 1.76988 D9 -1.55354 0.00071 0.00000 0.00386 0.00383 -1.54970 D10 1.52362 -0.00414 0.00000 -0.06526 -0.06492 1.45870 D11 0.47544 -0.00105 0.00000 -0.00395 -0.00397 0.47147 D12 0.11888 -0.00020 0.00000 -0.00170 -0.00190 0.11699 D13 -2.52997 -0.00057 0.00000 -0.00634 -0.00669 -2.53665 D14 -2.99400 -0.00101 0.00000 -0.00657 -0.00701 -3.00101 D15 -2.07437 -0.00113 0.00000 -0.02249 -0.02269 -2.09706 D16 1.99948 -0.00051 0.00000 -0.00756 -0.00776 1.99171 D17 -2.02638 -0.00003 0.00000 -0.00036 -0.00051 -2.02690 D18 -2.49042 -0.00047 0.00000 -0.00059 -0.00084 -2.49126 D19 -1.57079 -0.00059 0.00000 -0.01652 -0.01652 -1.58731 D20 2.50306 0.00003 0.00000 -0.00158 -0.00159 2.50146 D21 -3.07302 0.00012 0.00000 0.00169 0.00156 -3.07146 D22 2.74613 -0.00032 0.00000 0.00146 0.00124 2.74736 D23 -2.61742 -0.00044 0.00000 -0.01446 -0.01444 -2.63187 D24 1.45642 0.00018 0.00000 0.00047 0.00048 1.45690 D25 0.94389 0.00002 0.00000 -0.01267 -0.01227 0.93162 D26 0.10230 0.00680 0.00000 0.11024 0.10976 0.21205 D27 3.13966 0.00148 0.00000 0.00332 0.00295 -3.14058 D28 -1.50921 0.00509 0.00000 0.06773 0.06750 -1.44170 D29 -3.10368 0.00194 0.00000 0.04116 0.04103 -3.06265 D30 -0.06632 -0.00337 0.00000 -0.06576 -0.06577 -0.13209 D31 1.56800 0.00024 0.00000 -0.00135 -0.00122 1.56678 D32 1.17943 0.00279 0.00000 0.04761 0.04749 1.22692 D33 -2.06640 -0.00253 0.00000 -0.05930 -0.05932 -2.12571 D34 -0.43207 0.00108 0.00000 0.00511 0.00524 -0.42684 D35 1.56131 0.00170 0.00000 0.03841 0.03880 1.60012 D36 -1.68451 -0.00361 0.00000 -0.06850 -0.06800 -1.75251 D37 -0.05019 0.00000 0.00000 -0.00409 -0.00345 -0.05364 D38 1.58202 0.00093 0.00000 0.00999 0.01030 1.59233 D39 2.60326 0.00156 0.00000 0.01409 0.01431 2.61757 D40 2.01120 0.00205 0.00000 0.02526 0.02558 2.03678 D41 -2.51104 -0.00020 0.00000 0.00135 0.00143 -2.50961 D42 -1.48980 0.00042 0.00000 0.00544 0.00543 -1.48437 D43 -2.08186 0.00091 0.00000 0.01661 0.01670 -2.06516 D44 2.08346 0.00000 0.00000 -0.00457 -0.00426 2.07920 D45 3.10470 0.00063 0.00000 -0.00048 -0.00026 3.10444 D46 2.51264 0.00112 0.00000 0.01070 0.01101 2.52365 D47 2.55500 0.00018 0.00000 -0.00656 -0.00618 2.54882 D48 -2.70695 0.00081 0.00000 -0.00247 -0.00218 -2.70913 D49 2.98417 0.00130 0.00000 0.00871 0.00910 2.99327 D50 2.44282 0.00014 0.00000 -0.00052 -0.00049 2.44233 D51 -2.43573 -0.00077 0.00000 -0.00270 -0.00267 -2.43840 D52 3.11473 0.00025 0.00000 0.00257 0.00256 3.11729 D53 -3.10153 -0.00064 0.00000 -0.00350 -0.00351 -3.10504 D54 -1.69689 -0.00154 0.00000 -0.00568 -0.00569 -1.70259 D55 -2.42961 -0.00052 0.00000 -0.00041 -0.00046 -2.43007 D56 1.73426 0.00055 0.00000 0.00427 0.00423 1.73849 D57 3.13889 -0.00036 0.00000 0.00210 0.00205 3.14095 D58 2.40617 0.00067 0.00000 0.00737 0.00729 2.41346 D59 2.50957 0.00021 0.00000 -0.00031 -0.00033 2.50923 D60 1.50321 -0.00027 0.00000 -0.00639 -0.00647 1.49675 D61 2.02846 -0.00074 0.00000 -0.01423 -0.01424 2.01422 D62 -1.60113 -0.00007 0.00000 -0.00720 -0.00740 -1.60853 D63 -2.60748 -0.00055 0.00000 -0.01328 -0.01353 -2.62101 D64 -2.08224 -0.00102 0.00000 -0.02112 -0.02131 -2.10354 D65 -2.06802 0.00045 0.00000 0.00776 0.00765 -2.06038 D66 -3.07438 -0.00004 0.00000 0.00168 0.00152 -3.07286 D67 -2.54913 -0.00051 0.00000 -0.00616 -0.00626 -2.55539 D68 -2.51799 -0.00012 0.00000 0.00321 0.00308 -2.51491 D69 2.75884 -0.00061 0.00000 -0.00287 -0.00305 2.75579 D70 -2.99910 -0.00108 0.00000 -0.01071 -0.01083 -3.00993 D71 -1.00246 0.00109 0.00000 0.02534 0.02499 -0.97747 D72 -1.96353 -0.00037 0.00000 -0.02236 -0.02181 -1.98535 D73 2.53668 0.00082 0.00000 0.00336 0.00355 2.54023 D74 2.99249 0.00134 0.00000 0.00528 0.00554 2.99803 D75 -2.04063 0.00055 0.00000 0.00976 0.00989 -2.03074 D76 2.05911 0.00138 0.00000 0.01369 0.01406 2.07317 D77 3.10754 0.00062 0.00000 -0.00044 -0.00023 3.10731 D78 -2.71984 0.00114 0.00000 0.00148 0.00176 -2.71808 D79 -1.46978 0.00035 0.00000 0.00596 0.00611 -1.46367 D80 2.62997 0.00118 0.00000 0.00988 0.01028 2.64025 D81 2.09964 -0.00009 0.00000 -0.00812 -0.00797 2.09166 D82 2.55545 0.00043 0.00000 -0.00619 -0.00599 2.54946 D83 -2.47768 -0.00036 0.00000 -0.00171 -0.00164 -2.47931 D84 1.62207 0.00047 0.00000 0.00221 0.00253 1.62460 D85 1.95537 0.00100 0.00000 0.02358 0.02356 1.97893 D86 -0.40743 0.00081 0.00000 0.00460 0.00434 -0.40309 D87 -0.03901 -0.00009 0.00000 -0.00134 -0.00118 -0.04019 D88 1.67154 -0.00054 0.00000 -0.01297 -0.01302 1.65852 D89 -1.40527 0.00393 0.00000 0.05174 0.05137 -1.35390 D90 -2.14348 -0.00195 0.00000 -0.04363 -0.04383 -2.18731 D91 -1.77505 -0.00285 0.00000 -0.04956 -0.04934 -1.82440 D92 -0.06450 -0.00330 0.00000 -0.06119 -0.06119 -0.12570 D93 -3.14132 0.00117 0.00000 0.00352 0.00321 -3.13811 D94 1.10581 0.00373 0.00000 0.06539 0.06505 1.17085 D95 1.47423 0.00284 0.00000 0.05945 0.05953 1.53376 D96 -3.09841 0.00238 0.00000 0.04782 0.04768 -3.05072 D97 0.10797 0.00685 0.00000 0.11254 0.11208 0.22005 D98 0.46933 -0.00115 0.00000 -0.00602 -0.00631 0.46302 D99 -1.10906 -0.00331 0.00000 -0.04153 -0.04158 -1.15064 D100 2.10051 0.00278 0.00000 0.05087 0.05079 2.15130 D101 0.10983 -0.00035 0.00000 -0.00272 -0.00313 0.10669 D102 -1.46857 -0.00252 0.00000 -0.03824 -0.03840 -1.50697 D103 1.74101 0.00357 0.00000 0.05416 0.05396 1.79497 D104 1.48790 -0.00439 0.00000 -0.06684 -0.06666 1.42124 D105 -0.09050 -0.00655 0.00000 -0.10236 -0.10193 -0.19242 D106 3.11908 -0.00046 0.00000 -0.00996 -0.00956 3.10952 D107 -1.58890 0.00007 0.00000 -0.00212 -0.00225 -1.59114 D108 3.11589 -0.00209 0.00000 -0.03764 -0.03752 3.07838 D109 0.04229 0.00400 0.00000 0.05476 0.05485 0.09714 Item Value Threshold Converged? Maximum Force 0.009149 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.087821 0.001800 NO RMS Displacement 0.013390 0.001200 NO Predicted change in Energy=-1.242329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030237 -0.016084 -0.020084 2 1 0 -0.031643 0.015103 1.051672 3 1 0 0.924284 0.035335 -0.505875 4 6 0 -1.198946 0.069108 -0.737863 5 1 0 -1.138109 0.091931 -1.811523 6 6 0 -2.445014 -0.026964 -0.156497 7 1 0 -2.561336 0.019252 0.908359 8 1 0 -3.335483 0.043279 -0.748615 9 1 0 -3.425343 -2.328420 0.323926 10 6 0 -2.484386 -2.209072 -0.177347 11 1 0 -2.503533 -2.190790 -1.248919 12 6 0 -1.296787 -2.330084 0.514743 13 1 0 -1.336308 -2.429114 1.584762 14 6 0 -0.068070 -2.181663 -0.083579 15 1 0 0.025664 -2.137177 -1.149661 16 1 0 0.838472 -2.252099 0.483517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072210 0.000000 3 H 1.072263 1.827610 0.000000 4 C 1.374171 2.137276 2.136133 0.000000 5 H 2.109100 3.070513 2.441595 1.075624 0.000000 6 C 2.418651 2.699222 3.387936 1.378369 2.112166 7 H 2.696241 2.533753 3.761630 2.137437 3.070604 8 H 3.385105 3.762604 4.266685 2.136720 2.441432 9 H 4.122134 4.187949 5.019478 3.439822 3.955968 10 C 3.294962 3.531769 4.094426 2.675189 3.126917 11 H 3.515191 4.033475 4.154235 2.658996 2.718772 12 C 2.691614 2.718232 3.401474 2.708268 3.361971 13 H 3.178689 2.821441 3.943925 3.413878 4.234347 14 C 2.166841 2.473035 2.465397 2.602487 3.049592 15 H 2.403769 3.079198 2.437578 2.556744 2.600261 16 H 2.451130 2.494014 2.493716 3.321272 3.829956 6 7 8 9 10 6 C 0.000000 7 H 1.072187 0.000000 8 H 1.071669 1.829056 0.000000 9 H 2.547263 2.568975 2.604492 0.000000 10 C 2.182563 2.479941 2.474632 1.072809 0.000000 11 H 2.424654 3.088928 2.435880 1.828256 1.071899 12 C 2.659577 2.696924 3.374198 2.137093 1.379864 13 H 3.167259 2.820055 3.943866 2.442113 2.114599 14 C 3.209035 3.470496 4.008570 3.385097 2.418291 15 H 3.397591 3.946923 4.026480 3.757324 2.692753 16 H 4.017726 4.110745 4.920246 4.267484 3.388212 11 12 13 14 15 11 H 0.000000 12 C 2.141528 0.000000 13 H 3.073916 1.075318 0.000000 14 C 2.699922 1.374687 2.110218 0.000000 15 H 2.531711 2.134556 3.068756 1.071119 0.000000 16 H 3.764849 2.136911 2.444124 1.071624 1.827877 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 1.537519 -0.524201 0.274125 2 1 0 1.382077 -0.677869 1.323819 3 1 0 2.152325 -1.239878 -0.235354 4 6 0 1.131094 0.633098 -0.345410 5 1 0 1.362798 0.762615 -1.387765 6 6 0 0.313054 1.561561 0.261770 7 1 0 0.112496 1.514840 1.313996 8 1 0 0.015514 2.453132 -0.253055 9 1 0 -2.207998 1.197091 0.258543 10 6 0 -1.540356 0.528799 -0.249945 11 1 0 -1.353844 0.724303 -1.287229 12 6 0 -1.150057 -0.658172 0.335538 13 1 0 -1.434359 -0.842740 1.356036 14 6 0 -0.293988 -1.543409 -0.275416 15 1 0 -0.028459 -1.432667 -1.307175 16 1 0 0.015857 -2.444876 0.214207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5275836 3.9982234 2.4788482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.5530385501 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=4687320. SCF Done: E(RHF) = -231.599075787 A.U. after 14 cycles Convg = 0.4069D-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 -0.004818267 -0.027752076 -0.007019745 2 1 0.000352434 0.008566528 -0.000869826 3 1 0.000284276 0.007518105 0.000715757 4 6 -0.004753508 0.046512826 0.000840158 5 1 0.000093258 0.000355268 0.000002504 6 6 0.004548773 -0.025122792 -0.007192401 7 1 -0.000805366 0.008151350 -0.001113693 8 1 -0.000842908 0.007115276 0.000836078 9 1 -0.000275549 -0.003940788 -0.001368480 10 6 0.007313433 0.026320587 0.009035617 11 1 -0.000477031 -0.010580615 0.000664267 12 6 -0.001244238 -0.041240717 -0.002552915 13 1 -0.000205780 0.000019526 0.000027273 14 6 -0.001766004 0.025332465 0.008939973 15 1 0.001612257 -0.012368081 0.000157625 16 1 0.000984221 -0.008886861 -0.001102193 ------------------------------------------------------------------- Cartesian Forces: Max 0.046512826 RMS 0.012594072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006630456 RMS 0.001618922 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02450 0.00280 0.00508 0.00611 0.00775 Eigenvalues --- 0.00809 0.00944 0.00949 0.01101 0.01189 Eigenvalues --- 0.01209 0.01217 0.01256 0.01270 0.01297 Eigenvalues --- 0.01518 0.01631 0.01962 0.02058 0.02483 Eigenvalues --- 0.03218 0.03510 0.03667 0.04625 0.05917 Eigenvalues --- 0.06114 0.06551 0.07590 0.18730 0.23250 Eigenvalues --- 0.23864 0.26625 0.26803 0.28572 0.28801 Eigenvalues --- 0.29649 0.31801 0.32129 0.32494 0.33958 Eigenvalues --- 0.39050 0.39112 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R26 1 0.30455 -0.29217 -0.20116 0.18418 -0.16638 R7 R9 D106 R24 R6 1 0.16507 0.15349 -0.14477 -0.14396 0.14085 RFO step: Lambda0=1.163012968D-05 Lambda=-1.75874053D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.01306084 RMS(Int)= 0.00059102 Iteration 2 RMS(Cart)= 0.00031300 RMS(Int)= 0.00048929 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00048929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 -0.00007 0.00000 0.00007 0.00017 2.02635 R2 2.02628 -0.00022 0.00000 0.00113 0.00140 2.02768 R3 2.59681 -0.00196 0.00000 0.00246 0.00326 2.60007 R4 5.08641 0.00059 0.00000 0.00789 0.00768 5.09410 R5 4.09474 -0.00148 0.00000 -0.05176 -0.05185 4.04289 R6 4.54247 -0.00020 0.00000 -0.00039 -0.00079 4.54168 R7 4.63196 0.00230 0.00000 0.03398 0.03359 4.66556 R8 5.13671 0.00165 0.00000 0.03087 0.03138 5.16809 R9 4.67336 -0.00093 0.00000 -0.02321 -0.02328 4.65008 R10 4.65893 0.00112 0.00000 0.01353 0.01304 4.67196 R11 2.03263 0.00001 0.00000 -0.00010 -0.00010 2.03254 R12 2.60474 -0.00337 0.00000 0.00056 0.00085 2.60559 R13 5.05537 0.00026 0.00000 0.01147 0.01110 5.06648 R14 5.02477 0.00216 0.00000 0.05403 0.05476 5.07954 R15 5.11788 0.00663 0.00000 0.11390 0.11389 5.23178 R16 4.91799 0.00317 0.00000 0.05747 0.05730 4.97529 R17 4.83155 0.00478 0.00000 0.10017 0.10064 4.93219 R18 2.02614 -0.00012 0.00000 -0.00004 -0.00003 2.02611 R19 2.02516 -0.00043 0.00000 0.00152 0.00171 2.02687 R20 4.81363 -0.00002 0.00000 -0.02828 -0.02855 4.78508 R21 4.12445 -0.00166 0.00000 -0.06929 -0.06940 4.05505 R22 4.58193 -0.00040 0.00000 -0.01217 -0.01240 4.56953 R23 5.02587 0.00173 0.00000 0.03247 0.03215 5.05802 R24 4.68641 -0.00131 0.00000 -0.03459 -0.03476 4.65165 R25 5.09645 0.00264 0.00000 0.05741 0.05770 5.15415 R26 4.67638 0.00161 0.00000 0.01051 0.01018 4.68655 R27 2.02731 -0.00023 0.00000 0.00139 0.00148 2.02879 R28 2.02560 -0.00021 0.00000 -0.00017 -0.00002 2.02558 R29 2.60756 -0.00338 0.00000 0.00022 0.00085 2.60841 R30 2.03206 0.00003 0.00000 -0.00011 -0.00011 2.03195 R31 2.59778 -0.00134 0.00000 0.00279 0.00291 2.60069 R32 2.02412 -0.00020 0.00000 0.00008 0.00005 2.02417 R33 2.02508 -0.00040 0.00000 0.00115 0.00142 2.02650 A1 2.04051 -0.00081 0.00000 -0.00489 -0.00615 2.03437 A2 2.11671 0.00040 0.00000 -0.00611 -0.00775 2.10896 A3 2.08911 0.00020 0.00000 0.01357 0.01348 2.10259 A4 1.39147 0.00037 0.00000 0.01690 0.01702 1.40849 A5 2.11469 -0.00028 0.00000 -0.00407 -0.00627 2.10842 A6 2.15332 0.00098 0.00000 0.03164 0.03149 2.18481 A7 1.37832 0.00133 0.00000 0.03233 0.03258 1.41090 A8 1.39116 0.00131 0.00000 0.03007 0.03026 1.42142 A9 2.05476 0.00218 0.00000 0.04227 0.04228 2.09704 A10 0.85755 -0.00032 0.00000 -0.00195 -0.00233 0.85522 A11 0.85222 -0.00066 0.00000 -0.00353 -0.00387 0.84835 A12 0.77180 -0.00046 0.00000 -0.00406 -0.00437 0.76743 A13 2.06530 0.00023 0.00000 0.00137 0.00141 2.06671 A14 2.14625 -0.00099 0.00000 -0.01161 -0.01366 2.13259 A15 1.81979 -0.00294 0.00000 -0.04339 -0.04353 1.77625 A16 2.05440 -0.00323 0.00000 -0.05523 -0.05540 1.99901 A17 2.06419 0.00034 0.00000 0.00256 0.00259 2.06678 A18 1.82801 0.00081 0.00000 0.01899 0.01890 1.84692 A19 1.42421 0.00094 0.00000 0.02085 0.02098 1.44519 A20 2.07431 0.00009 0.00000 0.01014 0.01003 2.08434 A21 1.81803 0.00068 0.00000 0.01790 0.01778 1.83581 A22 1.40042 0.00104 0.00000 0.02400 0.02400 1.42442 A23 1.79929 -0.00214 0.00000 -0.03560 -0.03566 1.76363 A24 2.02727 -0.00249 0.00000 -0.04697 -0.04710 1.98017 A25 0.95160 -0.00159 0.00000 -0.00947 -0.00970 0.94189 A26 1.08041 -0.00168 0.00000 -0.01661 -0.01682 1.06359 A27 0.82065 -0.00127 0.00000 -0.01637 -0.01656 0.80410 A28 1.07751 -0.00163 0.00000 -0.01710 -0.01727 1.06023 A29 1.01294 -0.00168 0.00000 -0.02241 -0.02253 0.99041 A30 0.83301 -0.00129 0.00000 -0.02021 -0.02018 0.81283 A31 2.11060 0.00055 0.00000 -0.00659 -0.00799 2.10261 A32 2.11012 -0.00052 0.00000 -0.00501 -0.00703 2.10308 A33 2.08339 0.00163 0.00000 0.03545 0.03557 2.11896 A34 2.04403 -0.00080 0.00000 -0.00683 -0.00808 2.03595 A35 1.37951 0.00012 0.00000 0.01715 0.01720 1.39671 A36 2.07524 0.00007 0.00000 0.01750 0.01736 2.09259 A37 1.41380 0.00160 0.00000 0.03210 0.03233 1.44612 A38 1.35871 0.00160 0.00000 0.04062 0.04080 1.39952 A39 2.15909 0.00079 0.00000 0.03511 0.03498 2.19408 A40 0.75156 -0.00028 0.00000 0.00215 0.00194 0.75351 A41 0.84484 -0.00108 0.00000 -0.00191 -0.00219 0.84265 A42 0.86494 -0.00071 0.00000 -0.00473 -0.00509 0.85985 A43 0.85190 -0.00050 0.00000 -0.00020 -0.00050 0.85140 A44 0.85236 -0.00105 0.00000 -0.00294 -0.00329 0.84906 A45 2.23203 0.00006 0.00000 0.01713 0.01684 2.24886 A46 0.75622 -0.00033 0.00000 0.00070 0.00041 0.75663 A47 1.43860 0.00074 0.00000 0.02016 0.02016 1.45876 A48 2.00621 0.00069 0.00000 0.03099 0.03102 2.03723 A49 1.47813 0.00084 0.00000 0.01425 0.01441 1.49254 A50 1.31559 0.00064 0.00000 0.03010 0.03025 1.34584 A51 2.08474 0.00209 0.00000 0.04149 0.04150 2.12624 A52 2.04131 -0.00091 0.00000 -0.00699 -0.00819 2.03311 A53 2.10688 -0.00073 0.00000 -0.00494 -0.00646 2.10042 A54 2.11563 0.00081 0.00000 -0.00720 -0.00925 2.10638 A55 0.93791 -0.00154 0.00000 -0.00659 -0.00690 0.93101 A56 1.04804 -0.00145 0.00000 -0.01100 -0.01124 1.03680 A57 1.80280 -0.00264 0.00000 -0.04052 -0.04078 1.76202 A58 1.86940 0.00062 0.00000 0.01213 0.01214 1.88155 A59 0.80964 -0.00098 0.00000 -0.01299 -0.01320 0.79644 A60 1.05143 -0.00143 0.00000 -0.01077 -0.01103 1.04039 A61 0.97380 -0.00137 0.00000 -0.01410 -0.01431 0.95949 A62 2.00864 -0.00271 0.00000 -0.04796 -0.04821 1.96043 A63 1.47063 0.00073 0.00000 0.01390 0.01397 1.48460 A64 0.81309 -0.00132 0.00000 -0.01597 -0.01605 0.79704 A65 2.14497 -0.00018 0.00000 0.00144 0.00134 2.14631 A66 1.89128 0.00054 0.00000 0.00932 0.00929 1.90057 A67 1.75437 -0.00207 0.00000 -0.02446 -0.02462 1.72975 A68 1.48846 0.00074 0.00000 0.01311 0.01314 1.50160 A69 1.96987 -0.00224 0.00000 -0.03302 -0.03320 1.93667 A70 2.06637 0.00047 0.00000 0.00255 0.00249 2.06886 A71 2.14302 -0.00112 0.00000 -0.01134 -0.01293 2.13009 A72 2.06677 0.00027 0.00000 0.00182 0.00174 2.06852 A73 0.75818 -0.00027 0.00000 -0.00010 -0.00033 0.75785 A74 0.86790 -0.00058 0.00000 -0.00528 -0.00563 0.86227 A75 2.00282 0.00071 0.00000 0.02730 0.02728 2.03011 A76 1.37250 0.00189 0.00000 0.04303 0.04317 1.41567 A77 0.86863 -0.00096 0.00000 -0.00774 -0.00801 0.86062 A78 2.13106 0.00109 0.00000 0.02251 0.02247 2.15353 A79 1.32528 0.00071 0.00000 0.02572 0.02600 1.35128 A80 1.37886 0.00188 0.00000 0.03941 0.03974 1.41860 A81 2.16215 0.00122 0.00000 0.03716 0.03704 2.19919 A82 2.11285 0.00021 0.00000 -0.00629 -0.00798 2.10487 A83 2.11613 -0.00027 0.00000 -0.00378 -0.00561 2.11052 A84 2.04362 -0.00057 0.00000 -0.00463 -0.00626 2.03736 D1 3.07904 -0.00172 0.00000 -0.04459 -0.04439 3.03464 D2 -0.19574 -0.00535 0.00000 -0.11277 -0.11211 -0.30785 D3 -1.18298 -0.00269 0.00000 -0.05125 -0.05098 -1.23395 D4 -1.53746 -0.00230 0.00000 -0.04992 -0.04979 -1.58725 D5 0.10319 0.00339 0.00000 0.06589 0.06580 0.16898 D6 3.11159 -0.00024 0.00000 -0.00229 -0.00192 3.10968 D7 2.12436 0.00242 0.00000 0.05923 0.05922 2.18357 D8 1.76988 0.00281 0.00000 0.06056 0.06040 1.83028 D9 -1.54970 0.00041 0.00000 0.00158 0.00142 -1.54828 D10 1.45870 -0.00321 0.00000 -0.06661 -0.06630 1.39241 D11 0.47147 -0.00055 0.00000 -0.00509 -0.00516 0.46630 D12 0.11699 -0.00016 0.00000 -0.00376 -0.00398 0.11301 D13 -2.53665 -0.00050 0.00000 -0.00615 -0.00655 -2.54320 D14 -3.00101 -0.00068 0.00000 -0.00558 -0.00604 -3.00705 D15 -2.09706 -0.00106 0.00000 -0.02137 -0.02171 -2.11877 D16 1.99171 -0.00048 0.00000 -0.00830 -0.00856 1.98316 D17 -2.02690 -0.00011 0.00000 -0.00224 -0.00245 -2.02935 D18 -2.49126 -0.00029 0.00000 -0.00167 -0.00194 -2.49320 D19 -1.58731 -0.00066 0.00000 -0.01746 -0.01761 -1.60491 D20 2.50146 -0.00008 0.00000 -0.00440 -0.00446 2.49701 D21 -3.07146 0.00006 0.00000 0.00078 0.00066 -3.07080 D22 2.74736 -0.00012 0.00000 0.00135 0.00117 2.74853 D23 -2.63187 -0.00050 0.00000 -0.01443 -0.01450 -2.64637 D24 1.45690 0.00008 0.00000 -0.00137 -0.00135 1.45556 D25 0.93162 -0.00023 0.00000 -0.01526 -0.01486 0.91676 D26 0.21205 0.00531 0.00000 0.11282 0.11216 0.32422 D27 -3.14058 0.00087 0.00000 0.00781 0.00739 -3.13319 D28 -1.44170 0.00377 0.00000 0.07129 0.07103 -1.37068 D29 -3.06265 0.00168 0.00000 0.04459 0.04436 -3.01829 D30 -0.13209 -0.00276 0.00000 -0.06043 -0.06041 -0.19250 D31 1.56678 0.00014 0.00000 0.00306 0.00323 1.57001 D32 1.22692 0.00216 0.00000 0.04585 0.04573 1.27265 D33 -2.12571 -0.00229 0.00000 -0.05916 -0.05905 -2.18476 D34 -0.42684 0.00061 0.00000 0.00432 0.00459 -0.42225 D35 1.60012 0.00161 0.00000 0.03975 0.03995 1.64007 D36 -1.75251 -0.00284 0.00000 -0.06527 -0.06482 -1.81733 D37 -0.05364 0.00006 0.00000 -0.00178 -0.00118 -0.05482 D38 1.59233 0.00078 0.00000 0.01497 0.01531 1.60763 D39 2.61757 0.00108 0.00000 0.01751 0.01776 2.63533 D40 2.03678 0.00160 0.00000 0.02967 0.02996 2.06674 D41 -2.50961 -0.00001 0.00000 0.00427 0.00437 -2.50524 D42 -1.48437 0.00029 0.00000 0.00681 0.00683 -1.47754 D43 -2.06516 0.00081 0.00000 0.01898 0.01903 -2.04613 D44 2.07920 -0.00002 0.00000 -0.00325 -0.00294 2.07626 D45 3.10444 0.00029 0.00000 -0.00071 -0.00048 3.10396 D46 2.52365 0.00080 0.00000 0.01146 0.01172 2.53537 D47 2.54882 0.00004 0.00000 -0.00478 -0.00442 2.54439 D48 -2.70913 0.00034 0.00000 -0.00224 -0.00196 -2.71109 D49 2.99327 0.00086 0.00000 0.00993 0.01024 3.00350 D50 2.44233 0.00000 0.00000 -0.00223 -0.00223 2.44010 D51 -2.43840 -0.00033 0.00000 -0.00150 -0.00145 -2.43985 D52 3.11729 0.00014 0.00000 0.00189 0.00189 3.11918 D53 -3.10504 -0.00037 0.00000 -0.00481 -0.00482 -3.10986 D54 -1.70259 -0.00070 0.00000 -0.00407 -0.00404 -1.70663 D55 -2.43007 -0.00022 0.00000 -0.00069 -0.00070 -2.43078 D56 1.73849 0.00021 0.00000 0.00104 0.00102 1.73951 D57 3.14095 -0.00012 0.00000 0.00178 0.00179 -3.14045 D58 2.41346 0.00036 0.00000 0.00517 0.00513 2.41859 D59 2.50923 0.00005 0.00000 -0.00306 -0.00312 2.50611 D60 1.49675 -0.00030 0.00000 -0.00903 -0.00913 1.48762 D61 2.01422 -0.00068 0.00000 -0.01502 -0.01501 1.99920 D62 -1.60853 -0.00025 0.00000 -0.00854 -0.00888 -1.61741 D63 -2.62101 -0.00060 0.00000 -0.01452 -0.01489 -2.63590 D64 -2.10354 -0.00098 0.00000 -0.02051 -0.02077 -2.12432 D65 -2.06038 0.00035 0.00000 0.00676 0.00658 -2.05380 D66 -3.07286 0.00000 0.00000 0.00079 0.00058 -3.07228 D67 -2.55539 -0.00038 0.00000 -0.00520 -0.00531 -2.56070 D68 -2.51491 0.00004 0.00000 0.00325 0.00311 -2.51180 D69 2.75579 -0.00031 0.00000 -0.00272 -0.00290 2.75289 D70 -3.00993 -0.00069 0.00000 -0.00871 -0.00878 -3.01871 D71 -0.97747 0.00101 0.00000 0.02816 0.02783 -0.94964 D72 -1.98535 -0.00051 0.00000 -0.01964 -0.01906 -2.00441 D73 2.54023 0.00049 0.00000 0.00412 0.00428 2.54451 D74 2.99803 0.00077 0.00000 0.00616 0.00638 3.00442 D75 -2.03074 0.00055 0.00000 0.01143 0.01156 -2.01919 D76 2.07317 0.00109 0.00000 0.01814 0.01848 2.09165 D77 3.10731 0.00024 0.00000 -0.00084 -0.00066 3.10665 D78 -2.71808 0.00052 0.00000 0.00121 0.00144 -2.71663 D79 -1.46367 0.00030 0.00000 0.00648 0.00662 -1.45705 D80 2.64025 0.00084 0.00000 0.01318 0.01354 2.65379 D81 2.09166 -0.00022 0.00000 -0.00718 -0.00705 2.08461 D82 2.54946 0.00006 0.00000 -0.00514 -0.00494 2.54452 D83 -2.47931 -0.00017 0.00000 0.00013 0.00023 -2.47909 D84 1.62460 0.00038 0.00000 0.00684 0.00715 1.63175 D85 1.97893 0.00091 0.00000 0.02048 0.02047 1.99940 D86 -0.40309 0.00036 0.00000 0.00253 0.00240 -0.40070 D87 -0.04019 -0.00007 0.00000 -0.00051 -0.00038 -0.04056 D88 1.65852 -0.00054 0.00000 -0.01065 -0.01065 1.64787 D89 -1.35390 0.00281 0.00000 0.05294 0.05263 -1.30127 D90 -2.18731 -0.00179 0.00000 -0.04367 -0.04379 -2.23110 D91 -1.82440 -0.00222 0.00000 -0.04671 -0.04656 -1.87096 D92 -0.12570 -0.00269 0.00000 -0.05685 -0.05683 -0.18253 D93 -3.13811 0.00066 0.00000 0.00674 0.00644 -3.13167 D94 1.17085 0.00292 0.00000 0.06277 0.06230 1.23316 D95 1.53376 0.00249 0.00000 0.05974 0.05953 1.59329 D96 -3.05072 0.00202 0.00000 0.04959 0.04926 -3.00146 D97 0.22005 0.00537 0.00000 0.11319 0.11254 0.33259 D98 0.46302 -0.00070 0.00000 -0.00711 -0.00744 0.45558 D99 -1.15064 -0.00246 0.00000 -0.05159 -0.05147 -1.20211 D100 2.15130 0.00242 0.00000 0.05944 0.05928 2.21058 D101 0.10669 -0.00032 0.00000 -0.00486 -0.00527 0.10142 D102 -1.50697 -0.00208 0.00000 -0.04934 -0.04930 -1.55627 D103 1.79497 0.00279 0.00000 0.06169 0.06145 1.85643 D104 1.42124 -0.00337 0.00000 -0.06578 -0.06567 1.35557 D105 -0.19242 -0.00513 0.00000 -0.11026 -0.10970 -0.30212 D106 3.10952 -0.00026 0.00000 0.00077 0.00105 3.11057 D107 -1.59114 -0.00003 0.00000 -0.00222 -0.00246 -1.59360 D108 3.07838 -0.00180 0.00000 -0.04670 -0.04649 3.03189 D109 0.09714 0.00308 0.00000 0.06433 0.06427 0.16140 Item Value Threshold Converged? Maximum Force 0.006630 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.091229 0.001800 NO RMS Displacement 0.013139 0.001200 NO Predicted change in Energy=-9.647091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039078 -0.034635 -0.029658 2 1 0 -0.042981 0.020800 1.041198 3 1 0 0.915832 0.052875 -0.511140 4 6 0 -1.205104 0.102017 -0.747156 5 1 0 -1.144182 0.140208 -1.820322 6 6 0 -2.446786 -0.041443 -0.165101 7 1 0 -2.560072 0.029619 0.898700 8 1 0 -3.338439 0.063304 -0.751952 9 1 0 -3.417570 -2.327905 0.326300 10 6 0 -2.475083 -2.187092 -0.168154 11 1 0 -2.489680 -2.207186 -1.239756 12 6 0 -1.292603 -2.356131 0.523534 13 1 0 -1.333488 -2.461019 1.592887 14 6 0 -0.065575 -2.173449 -0.072306 15 1 0 0.026583 -2.165398 -1.139449 16 1 0 0.841451 -2.282023 0.489392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072297 0.000000 3 H 1.073003 1.824857 0.000000 4 C 1.375897 2.134324 2.134592 0.000000 5 H 2.111469 3.068420 2.442384 1.075571 0.000000 6 C 2.411524 2.690225 3.381691 1.378820 2.114126 7 H 2.687264 2.521137 3.751012 2.133078 3.067581 8 H 3.378917 3.751964 4.261093 2.133692 2.441739 9 H 4.098781 4.173170 5.014757 3.457143 3.983448 10 C 3.253670 3.500349 4.078405 2.681065 3.149171 11 H 3.491385 4.019082 4.151659 2.687975 2.767251 12 C 2.695680 2.734837 3.427980 2.768537 3.427447 13 H 3.193038 2.851175 3.975680 3.472958 4.295604 14 C 2.139403 2.460717 2.472297 2.632810 3.093858 15 H 2.403352 3.088613 2.471088 2.610003 2.673967 16 H 2.468906 2.527787 2.541328 3.376549 3.891622 6 7 8 9 10 6 C 0.000000 7 H 1.072173 0.000000 8 H 1.072572 1.825278 0.000000 9 H 2.532155 2.573104 2.624266 0.000000 10 C 2.145838 2.461546 2.480017 1.073590 0.000000 11 H 2.418092 3.095359 2.472543 1.824304 1.071890 12 C 2.676590 2.727458 3.415549 2.134287 1.380313 13 H 3.191285 2.861762 3.986264 2.442408 2.116492 14 C 3.197534 3.466824 4.022017 3.379144 2.411452 15 H 3.402660 3.957642 4.054706 3.746601 2.683694 16 H 4.032501 4.132987 4.951058 4.262390 3.382422 11 12 13 14 15 11 H 0.000000 12 C 2.136439 0.000000 13 H 3.070029 1.075262 0.000000 14 C 2.690793 1.376225 2.112621 0.000000 15 H 2.518608 2.131230 3.066406 1.071146 0.000000 16 H 3.753930 2.135613 2.445425 1.072376 1.825031 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 1.357498 -0.854893 0.275409 2 1 0 1.180281 -0.962709 1.327451 3 1 0 1.833582 -1.680256 -0.218003 4 6 0 1.279395 0.378087 -0.330193 5 1 0 1.561451 0.458817 -1.364978 6 6 0 0.642158 1.448050 0.261628 7 1 0 0.447421 1.449534 1.315967 8 1 0 0.590776 2.395517 -0.238448 9 1 0 -1.881287 1.656901 0.241264 10 6 0 -1.356795 0.860172 -0.251409 11 1 0 -1.152295 0.995795 -1.294834 12 6 0 -1.298219 -0.394664 0.320624 13 1 0 -1.635213 -0.513108 1.334821 14 6 0 -0.626150 -1.437811 -0.274490 15 1 0 -0.363770 -1.396132 -1.312167 16 1 0 -0.568266 -2.397997 0.199515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5508875 3.9818014 2.4713795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.4590930217 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=4687320. SCF Done: E(RHF) = -231.608642546 A.U. after 14 cycles Convg = 0.7165D-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 -0.002804765 -0.020703085 -0.005956237 2 1 0.000583737 0.006279761 -0.000749938 3 1 0.000212741 0.005472476 0.000977952 4 6 -0.002033631 0.031836583 0.001503813 5 1 0.000030597 0.000715418 0.000033494 6 6 0.001654147 -0.019741554 -0.005420051 7 1 -0.000958084 0.006052406 -0.000791159 8 1 -0.000782137 0.005076483 0.001083277 9 1 -0.000268583 -0.002670779 -0.001430284 10 6 0.003830149 0.020152909 0.006475001 11 1 -0.000754888 -0.007945054 0.000515247 12 6 -0.000153271 -0.028032241 -0.002195034 13 1 -0.000170974 -0.000163836 0.000019577 14 6 -0.000745690 0.019389831 0.006943270 15 1 0.001597777 -0.009421702 0.000133212 16 1 0.000762876 -0.006297617 -0.001142140 ------------------------------------------------------------------- Cartesian Forces: Max 0.031836583 RMS 0.009054889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004335275 RMS 0.001123871 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02442 0.00280 0.00521 0.00639 0.00779 Eigenvalues --- 0.00807 0.00941 0.00952 0.01104 0.01186 Eigenvalues --- 0.01209 0.01214 0.01259 0.01273 0.01313 Eigenvalues --- 0.01514 0.01621 0.01953 0.02054 0.02464 Eigenvalues --- 0.03198 0.03494 0.03646 0.04635 0.05859 Eigenvalues --- 0.06047 0.06489 0.07474 0.18643 0.23217 Eigenvalues --- 0.23812 0.26599 0.26773 0.28398 0.28742 Eigenvalues --- 0.29547 0.31745 0.32029 0.32414 0.33896 Eigenvalues --- 0.39049 0.39108 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R26 1 -0.30519 0.29624 0.20276 -0.18530 0.16725 R7 R9 R24 D106 R6 1 -0.16642 -0.15275 0.14522 0.14288 -0.14166 RFO step: Lambda0=6.765498777D-07 Lambda=-1.15117485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.01272816 RMS(Int)= 0.00064711 Iteration 2 RMS(Cart)= 0.00033603 RMS(Int)= 0.00052890 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00052890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02635 0.00001 0.00000 0.00082 0.00097 2.02732 R2 2.02768 -0.00011 0.00000 0.00164 0.00200 2.02968 R3 2.60007 -0.00085 0.00000 0.00643 0.00724 2.60731 R4 5.09410 0.00041 0.00000 -0.00263 -0.00295 5.09115 R5 4.04289 -0.00141 0.00000 -0.06925 -0.06943 3.97345 R6 4.54168 -0.00008 0.00000 -0.00372 -0.00410 4.53757 R7 4.66556 0.00138 0.00000 0.01919 0.01880 4.68435 R8 5.16809 0.00126 0.00000 0.02974 0.03029 5.19838 R9 4.65008 -0.00075 0.00000 -0.03296 -0.03295 4.61714 R10 4.67196 0.00059 0.00000 0.00366 0.00312 4.67508 R11 2.03254 -0.00001 0.00000 0.00001 0.00001 2.03255 R12 2.60559 -0.00101 0.00000 0.00432 0.00458 2.61017 R13 5.06648 0.00042 0.00000 0.00825 0.00783 5.07430 R14 5.07954 0.00193 0.00000 0.06010 0.06084 5.14038 R15 5.23178 0.00434 0.00000 0.10048 0.10047 5.33225 R16 4.97529 0.00209 0.00000 0.04503 0.04470 5.01999 R17 4.93219 0.00360 0.00000 0.10549 0.10594 5.03813 R18 2.02611 0.00002 0.00000 0.00088 0.00092 2.02703 R19 2.02687 -0.00011 0.00000 0.00209 0.00231 2.02918 R20 4.78508 -0.00045 0.00000 -0.03462 -0.03487 4.75021 R21 4.05505 -0.00170 0.00000 -0.07390 -0.07403 3.98101 R22 4.56953 -0.00036 0.00000 -0.01199 -0.01218 4.55735 R23 5.05802 0.00125 0.00000 0.02240 0.02208 5.08010 R24 4.65165 -0.00104 0.00000 -0.03690 -0.03699 4.61466 R25 5.15415 0.00204 0.00000 0.05274 0.05307 5.20722 R26 4.68655 0.00078 0.00000 0.00341 0.00306 4.68962 R27 2.02879 -0.00002 0.00000 0.00154 0.00165 2.03044 R28 2.02558 -0.00005 0.00000 0.00095 0.00114 2.02672 R29 2.60841 -0.00113 0.00000 0.00348 0.00401 2.61242 R30 2.03195 0.00004 0.00000 0.00009 0.00009 2.03204 R31 2.60069 -0.00032 0.00000 0.00684 0.00700 2.60769 R32 2.02417 -0.00001 0.00000 0.00131 0.00148 2.02565 R33 2.02650 -0.00015 0.00000 0.00194 0.00229 2.02878 A1 2.03437 -0.00058 0.00000 -0.00976 -0.01138 2.02299 A2 2.10896 -0.00007 0.00000 -0.01053 -0.01238 2.09658 A3 2.10259 0.00028 0.00000 0.01699 0.01694 2.11953 A4 1.40849 0.00040 0.00000 0.01852 0.01875 1.42724 A5 2.10842 -0.00022 0.00000 -0.00703 -0.00959 2.09883 A6 2.18481 0.00091 0.00000 0.03710 0.03703 2.22184 A7 1.41090 0.00105 0.00000 0.03497 0.03534 1.44624 A8 1.42142 0.00097 0.00000 0.03360 0.03385 1.45527 A9 2.09704 0.00156 0.00000 0.04436 0.04432 2.14136 A10 0.85522 -0.00014 0.00000 -0.00029 -0.00071 0.85451 A11 0.84835 -0.00029 0.00000 -0.00109 -0.00145 0.84690 A12 0.76743 -0.00028 0.00000 -0.00353 -0.00392 0.76351 A13 2.06671 0.00005 0.00000 -0.00014 0.00001 2.06672 A14 2.13259 -0.00058 0.00000 -0.01195 -0.01404 2.11855 A15 1.77625 -0.00177 0.00000 -0.04185 -0.04196 1.73429 A16 1.99901 -0.00208 0.00000 -0.05425 -0.05440 1.94461 A17 2.06678 0.00011 0.00000 0.00089 0.00099 2.06777 A18 1.84692 0.00060 0.00000 0.02069 0.02054 1.86745 A19 1.44519 0.00070 0.00000 0.02290 0.02300 1.46819 A20 2.08434 0.00018 0.00000 0.01318 0.01301 2.09735 A21 1.83581 0.00052 0.00000 0.02044 0.02025 1.85606 A22 1.42442 0.00075 0.00000 0.02611 0.02612 1.45055 A23 1.76363 -0.00135 0.00000 -0.03295 -0.03300 1.73063 A24 1.98017 -0.00168 0.00000 -0.04492 -0.04509 1.93508 A25 0.94189 -0.00072 0.00000 -0.00640 -0.00665 0.93524 A26 1.06359 -0.00086 0.00000 -0.01403 -0.01431 1.04928 A27 0.80410 -0.00074 0.00000 -0.01521 -0.01540 0.78870 A28 1.06023 -0.00084 0.00000 -0.01366 -0.01386 1.04637 A29 0.99041 -0.00092 0.00000 -0.01933 -0.01949 0.97092 A30 0.81283 -0.00077 0.00000 -0.01820 -0.01827 0.79456 A31 2.10261 -0.00004 0.00000 -0.00909 -0.01049 2.09212 A32 2.10308 -0.00027 0.00000 -0.00637 -0.00833 2.09476 A33 2.11896 0.00121 0.00000 0.03599 0.03611 2.15507 A34 2.03595 -0.00057 0.00000 -0.01208 -0.01337 2.02258 A35 1.39671 0.00030 0.00000 0.01712 0.01719 1.41390 A36 2.09259 0.00027 0.00000 0.01795 0.01784 2.11044 A37 1.44612 0.00108 0.00000 0.03049 0.03068 1.47680 A38 1.39952 0.00126 0.00000 0.03914 0.03934 1.43886 A39 2.19408 0.00085 0.00000 0.03517 0.03506 2.22914 A40 0.75351 -0.00010 0.00000 0.00177 0.00154 0.75505 A41 0.84265 -0.00042 0.00000 0.00000 -0.00025 0.84240 A42 0.85985 -0.00035 0.00000 -0.00364 -0.00400 0.85585 A43 0.85140 -0.00018 0.00000 0.00052 0.00021 0.85161 A44 0.84906 -0.00040 0.00000 -0.00152 -0.00186 0.84720 A45 2.24886 0.00030 0.00000 0.01649 0.01621 2.26508 A46 0.75663 -0.00014 0.00000 0.00039 0.00010 0.75673 A47 1.45876 0.00059 0.00000 0.01834 0.01833 1.47708 A48 2.03723 0.00074 0.00000 0.03355 0.03364 2.07087 A49 1.49254 0.00049 0.00000 0.01281 0.01297 1.50550 A50 1.34584 0.00072 0.00000 0.03175 0.03194 1.37778 A51 2.12624 0.00148 0.00000 0.03895 0.03894 2.16517 A52 2.03311 -0.00062 0.00000 -0.01196 -0.01320 2.01991 A53 2.10042 -0.00037 0.00000 -0.00548 -0.00683 2.09359 A54 2.10638 0.00006 0.00000 -0.01062 -0.01262 2.09376 A55 0.93101 -0.00068 0.00000 -0.00316 -0.00351 0.92750 A56 1.03680 -0.00069 0.00000 -0.00671 -0.00699 1.02981 A57 1.76202 -0.00167 0.00000 -0.03587 -0.03614 1.72589 A58 1.88155 0.00044 0.00000 0.01171 0.01171 1.89326 A59 0.79644 -0.00063 0.00000 -0.01185 -0.01210 0.78434 A60 1.04039 -0.00070 0.00000 -0.00748 -0.00780 1.03260 A61 0.95949 -0.00070 0.00000 -0.01003 -0.01028 0.94920 A62 1.96043 -0.00181 0.00000 -0.04314 -0.04341 1.91702 A63 1.48460 0.00051 0.00000 0.01304 0.01311 1.49771 A64 0.79704 -0.00072 0.00000 -0.01377 -0.01390 0.78313 A65 2.14631 -0.00009 0.00000 0.00072 0.00056 2.14687 A66 1.90057 0.00033 0.00000 0.00836 0.00831 1.90888 A67 1.72975 -0.00116 0.00000 -0.02334 -0.02354 1.70621 A68 1.50160 0.00046 0.00000 0.01153 0.01154 1.51315 A69 1.93667 -0.00136 0.00000 -0.03167 -0.03187 1.90480 A70 2.06886 0.00018 0.00000 0.00080 0.00076 2.06962 A71 2.13009 -0.00066 0.00000 -0.01116 -0.01275 2.11734 A72 2.06852 0.00010 0.00000 0.00013 0.00009 2.06861 A73 0.75785 -0.00015 0.00000 0.00054 0.00023 0.75808 A74 0.86227 -0.00036 0.00000 -0.00357 -0.00398 0.85829 A75 2.03011 0.00071 0.00000 0.03498 0.03504 2.06515 A76 1.41567 0.00142 0.00000 0.04270 0.04291 1.45858 A77 0.86062 -0.00053 0.00000 -0.00539 -0.00576 0.85486 A78 2.15353 0.00076 0.00000 0.02437 0.02424 2.17777 A79 1.35128 0.00071 0.00000 0.03116 0.03157 1.38285 A80 1.41860 0.00134 0.00000 0.04079 0.04119 1.45979 A81 2.19919 0.00102 0.00000 0.03977 0.03969 2.23888 A82 2.10487 -0.00011 0.00000 -0.00979 -0.01184 2.09303 A83 2.11052 -0.00021 0.00000 -0.00691 -0.00891 2.10161 A84 2.03736 -0.00051 0.00000 -0.01066 -0.01281 2.02455 D1 3.03464 -0.00140 0.00000 -0.05162 -0.05128 2.98336 D2 -0.30785 -0.00388 0.00000 -0.11650 -0.11569 -0.42355 D3 -1.23395 -0.00187 0.00000 -0.05531 -0.05489 -1.28884 D4 -1.58725 -0.00172 0.00000 -0.05489 -0.05454 -1.64179 D5 0.16898 0.00239 0.00000 0.06729 0.06705 0.23603 D6 3.10968 -0.00008 0.00000 0.00240 0.00263 3.11231 D7 2.18357 0.00192 0.00000 0.06360 0.06344 2.24701 D8 1.83028 0.00207 0.00000 0.06402 0.06379 1.89407 D9 -1.54828 0.00016 0.00000 -0.00372 -0.00397 -1.55225 D10 1.39241 -0.00232 0.00000 -0.06860 -0.06838 1.32403 D11 0.46630 -0.00031 0.00000 -0.00741 -0.00758 0.45873 D12 0.11301 -0.00016 0.00000 -0.00699 -0.00723 0.10578 D13 -2.54320 -0.00043 0.00000 -0.00644 -0.00684 -2.55004 D14 -3.00705 -0.00048 0.00000 -0.00528 -0.00572 -3.01277 D15 -2.11877 -0.00088 0.00000 -0.02083 -0.02123 -2.13999 D16 1.98316 -0.00041 0.00000 -0.00822 -0.00848 1.97468 D17 -2.02935 -0.00018 0.00000 -0.00539 -0.00564 -2.03499 D18 -2.49320 -0.00023 0.00000 -0.00423 -0.00452 -2.49772 D19 -1.60491 -0.00063 0.00000 -0.01979 -0.02003 -1.62494 D20 2.49701 -0.00016 0.00000 -0.00718 -0.00728 2.48973 D21 -3.07080 0.00000 0.00000 -0.00107 -0.00115 -3.07195 D22 2.74853 -0.00005 0.00000 0.00010 -0.00002 2.74851 D23 -2.64637 -0.00045 0.00000 -0.01546 -0.01553 -2.66190 D24 1.45556 0.00003 0.00000 -0.00285 -0.00279 1.45277 D25 0.91676 -0.00024 0.00000 -0.01462 -0.01427 0.90250 D26 0.32422 0.00380 0.00000 0.11351 0.11278 0.43699 D27 -3.13319 0.00047 0.00000 0.00953 0.00916 -3.12403 D28 -1.37068 0.00262 0.00000 0.07260 0.07236 -1.29831 D29 -3.01829 0.00132 0.00000 0.04851 0.04821 -2.97007 D30 -0.19250 -0.00201 0.00000 -0.05547 -0.05540 -0.24791 D31 1.57001 0.00014 0.00000 0.00759 0.00780 1.57781 D32 1.27265 0.00156 0.00000 0.04549 0.04534 1.31798 D33 -2.18476 -0.00178 0.00000 -0.05850 -0.05828 -2.24303 D34 -0.42225 0.00037 0.00000 0.00457 0.00492 -0.41732 D35 1.64007 0.00130 0.00000 0.04144 0.04145 1.68152 D36 -1.81733 -0.00203 0.00000 -0.06255 -0.06216 -1.87950 D37 -0.05482 0.00012 0.00000 0.00052 0.00104 -0.05379 D38 1.60763 0.00066 0.00000 0.01956 0.01993 1.62756 D39 2.63533 0.00075 0.00000 0.02060 0.02087 2.65621 D40 2.06674 0.00119 0.00000 0.03215 0.03241 2.09915 D41 -2.50524 0.00012 0.00000 0.00831 0.00845 -2.49679 D42 -1.47754 0.00021 0.00000 0.00935 0.00939 -1.46815 D43 -2.04613 0.00065 0.00000 0.02090 0.02092 -2.02521 D44 2.07626 0.00002 0.00000 -0.00164 -0.00131 2.07495 D45 3.10396 0.00011 0.00000 -0.00059 -0.00036 3.10360 D46 2.53537 0.00056 0.00000 0.01095 0.01117 2.54654 D47 2.54439 0.00002 0.00000 -0.00305 -0.00275 2.54165 D48 -2.71109 0.00011 0.00000 -0.00201 -0.00180 -2.71289 D49 3.00350 0.00055 0.00000 0.00953 0.00973 3.01323 D50 2.44010 -0.00006 0.00000 -0.00369 -0.00372 2.43638 D51 -2.43985 -0.00008 0.00000 0.00118 0.00125 -2.43861 D52 3.11918 0.00007 0.00000 0.00252 0.00251 3.12170 D53 -3.10986 -0.00019 0.00000 -0.00588 -0.00588 -3.11574 D54 -1.70663 -0.00021 0.00000 -0.00101 -0.00091 -1.70754 D55 -2.43078 -0.00006 0.00000 0.00033 0.00035 -2.43042 D56 1.73951 0.00004 0.00000 -0.00252 -0.00259 1.73692 D57 -3.14045 0.00002 0.00000 0.00235 0.00238 -3.13807 D58 2.41859 0.00017 0.00000 0.00369 0.00365 2.42224 D59 2.50611 -0.00007 0.00000 -0.00671 -0.00684 2.49927 D60 1.48762 -0.00029 0.00000 -0.01175 -0.01186 1.47576 D61 1.99920 -0.00056 0.00000 -0.01507 -0.01503 1.98417 D62 -1.61741 -0.00035 0.00000 -0.01227 -0.01269 -1.63010 D63 -2.63590 -0.00057 0.00000 -0.01731 -0.01771 -2.65362 D64 -2.12432 -0.00085 0.00000 -0.02062 -0.02088 -2.14520 D65 -2.05380 0.00020 0.00000 0.00386 0.00362 -2.05018 D66 -3.07228 -0.00002 0.00000 -0.00118 -0.00141 -3.07369 D67 -2.56070 -0.00029 0.00000 -0.00449 -0.00458 -2.56527 D68 -2.51180 0.00006 0.00000 0.00154 0.00138 -2.51043 D69 2.75289 -0.00016 0.00000 -0.00351 -0.00365 2.74924 D70 -3.01871 -0.00044 0.00000 -0.00682 -0.00681 -3.02552 D71 -0.94964 0.00074 0.00000 0.02758 0.02728 -0.92236 D72 -2.00441 -0.00036 0.00000 -0.01505 -0.01446 -2.01887 D73 2.54451 0.00030 0.00000 0.00418 0.00433 2.54884 D74 3.00442 0.00044 0.00000 0.00587 0.00607 3.01048 D75 -2.01919 0.00047 0.00000 0.01243 0.01255 -2.00664 D76 2.09165 0.00083 0.00000 0.02095 0.02124 2.11289 D77 3.10665 0.00005 0.00000 -0.00114 -0.00101 3.10564 D78 -2.71663 0.00018 0.00000 0.00055 0.00072 -2.71591 D79 -1.45705 0.00022 0.00000 0.00710 0.00721 -1.44984 D80 2.65379 0.00057 0.00000 0.01562 0.01590 2.66969 D81 2.08461 -0.00019 0.00000 -0.00555 -0.00538 2.07923 D82 2.54452 -0.00006 0.00000 -0.00385 -0.00365 2.54087 D83 -2.47909 -0.00002 0.00000 0.00270 0.00283 -2.47625 D84 1.63175 0.00034 0.00000 0.01122 0.01153 1.64328 D85 1.99940 0.00062 0.00000 0.01610 0.01609 2.01549 D86 -0.40070 0.00014 0.00000 0.00093 0.00087 -0.39983 D87 -0.04056 -0.00005 0.00000 -0.00044 -0.00035 -0.04091 D88 1.64787 -0.00042 0.00000 -0.00968 -0.00964 1.63823 D89 -1.30127 0.00190 0.00000 0.05221 0.05193 -1.24934 D90 -2.23110 -0.00140 0.00000 -0.04273 -0.04277 -2.27387 D91 -1.87096 -0.00159 0.00000 -0.04411 -0.04399 -1.91495 D92 -0.18253 -0.00195 0.00000 -0.05335 -0.05328 -0.23581 D93 -3.13167 0.00036 0.00000 0.00854 0.00829 -3.12338 D94 1.23316 0.00207 0.00000 0.06106 0.06054 1.29370 D95 1.59329 0.00188 0.00000 0.05968 0.05932 1.65261 D96 -3.00146 0.00152 0.00000 0.05045 0.05003 -2.95143 D97 0.33259 0.00383 0.00000 0.11234 0.11160 0.44419 D98 0.45558 -0.00043 0.00000 -0.00846 -0.00882 0.44676 D99 -1.20211 -0.00181 0.00000 -0.05982 -0.05956 -1.26167 D100 2.21058 0.00185 0.00000 0.06124 0.06095 2.27153 D101 0.10142 -0.00027 0.00000 -0.00723 -0.00761 0.09382 D102 -1.55627 -0.00165 0.00000 -0.05859 -0.05835 -1.61462 D103 1.85643 0.00201 0.00000 0.06247 0.06216 1.91859 D104 1.35557 -0.00237 0.00000 -0.06437 -0.06430 1.29127 D105 -0.30212 -0.00376 0.00000 -0.11573 -0.11504 -0.41717 D106 3.11057 -0.00009 0.00000 0.00533 0.00546 3.11604 D107 -1.59360 -0.00007 0.00000 -0.00256 -0.00283 -1.59644 D108 3.03189 -0.00145 0.00000 -0.05392 -0.05358 2.97831 D109 0.16140 0.00221 0.00000 0.06714 0.06693 0.22833 Item Value Threshold Converged? Maximum Force 0.004335 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.093875 0.001800 NO RMS Displacement 0.012807 0.001200 NO Predicted change in Energy=-6.640956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045537 -0.057698 -0.039674 2 1 0 -0.049789 0.025810 1.029874 3 1 0 0.908385 0.069682 -0.516556 4 6 0 -1.210652 0.132690 -0.753752 5 1 0 -1.150159 0.189885 -1.826103 6 6 0 -2.449397 -0.058102 -0.173288 7 1 0 -2.562157 0.038550 0.889041 8 1 0 -3.341907 0.080609 -0.753991 9 1 0 -3.411512 -2.325751 0.327504 10 6 0 -2.467599 -2.164641 -0.159881 11 1 0 -2.480033 -2.225412 -1.230577 12 6 0 -1.289013 -2.378752 0.530203 13 1 0 -1.331464 -2.489139 1.598989 14 6 0 -0.061648 -2.160184 -0.061418 15 1 0 0.031501 -2.196343 -1.128681 16 1 0 0.844208 -2.308663 0.495328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072812 0.000000 3 H 1.074062 1.819744 0.000000 4 C 1.379727 2.130809 2.133201 0.000000 5 H 2.114903 3.065018 2.442737 1.075577 0.000000 6 C 2.407570 2.685658 3.377700 1.381242 2.116910 7 H 2.684242 2.516345 3.744507 2.129366 3.064090 8 H 3.375713 3.744759 4.256933 2.131892 2.442360 9 H 4.075374 4.162252 5.011192 3.472295 4.010007 10 C 3.212482 3.472664 4.064072 2.685206 3.171077 11 H 3.470447 4.010452 4.154354 2.720172 2.820793 12 C 2.694121 2.750867 3.452404 2.821706 3.488460 13 H 3.201676 2.879505 4.004999 3.524766 4.352159 14 C 2.102660 2.443283 2.473948 2.656466 3.133974 15 H 2.401181 3.099021 2.505692 2.666066 2.752598 16 H 2.478853 2.556312 2.585450 3.426784 3.950858 6 7 8 9 10 6 C 0.000000 7 H 1.072661 0.000000 8 H 1.073793 1.819158 0.000000 9 H 2.513700 2.574227 2.639137 0.000000 10 C 2.106660 2.441972 2.481638 1.074464 0.000000 11 H 2.411645 3.102427 2.507528 1.818059 1.072492 12 C 2.688272 2.755542 3.451375 2.132815 1.382434 13 H 3.209467 2.899628 4.022686 2.443352 2.118897 14 C 3.183176 3.462709 4.032482 3.376427 2.407969 15 H 3.411700 3.974042 4.087148 3.740529 2.680499 16 H 4.044738 4.155447 4.979255 4.259062 3.379069 11 12 13 14 15 11 H 0.000000 12 C 2.131288 0.000000 13 H 3.065160 1.075309 0.000000 14 C 2.686963 1.379932 2.116032 0.000000 15 H 2.513767 2.128127 3.063264 1.071930 0.000000 16 H 3.746499 2.134657 2.446260 1.073586 1.819481 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 1.176380 -1.059813 0.273711 2 1 0 0.999098 -1.133425 1.329210 3 1 0 1.554821 -1.945573 -0.201494 4 6 0 1.357300 0.175505 -0.313575 5 1 0 1.678591 0.212404 -1.339380 6 6 0 0.850833 1.325605 0.259654 7 1 0 0.671768 1.361508 1.316654 8 1 0 0.990672 2.273750 -0.224596 9 1 0 -1.587757 1.934481 0.224456 10 6 0 -1.175924 1.063940 -0.252014 11 1 0 -0.979034 1.157134 -1.302151 12 6 0 -1.371840 -0.185828 0.305501 13 1 0 -1.740622 -0.247284 1.313724 14 6 0 -0.837740 -1.320087 -0.271044 15 1 0 -0.602373 -1.328211 -1.316783 16 1 0 -0.979214 -2.280715 0.186958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731509 3.9765026 2.4662596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.4110164806 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=4687320. SCF Done: E(RHF) = -231.615193762 A.U. after 14 cycles Convg = 0.5537D-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 -0.001184701 -0.013319923 -0.004304163 2 1 0.000761892 0.003858340 -0.000617071 3 1 0.000104081 0.003264410 0.001027591 4 6 -0.000833877 0.018160428 0.001833993 5 1 -0.000030721 0.000850524 0.000051671 6 6 0.000422284 -0.012855581 -0.003676218 7 1 -0.000919004 0.003716723 -0.000553730 8 1 -0.000549860 0.002897517 0.001031037 9 1 -0.000167721 -0.001419078 -0.001120231 10 6 0.001820052 0.012815976 0.003902771 11 1 -0.000866797 -0.004995659 0.000449529 12 6 -0.000084911 -0.015874358 -0.001714478 13 1 -0.000129221 -0.000211535 0.000029449 14 6 -0.000197840 0.012808291 0.004326397 15 1 0.001434250 -0.006161596 0.000267435 16 1 0.000422094 -0.003534482 -0.000933982 ------------------------------------------------------------------- Cartesian Forces: Max 0.018160428 RMS 0.005527664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002372084 RMS 0.000680480 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02431 0.00279 0.00526 0.00656 0.00779 Eigenvalues --- 0.00803 0.00935 0.00951 0.01102 0.01182 Eigenvalues --- 0.01205 0.01210 0.01252 0.01269 0.01366 Eigenvalues --- 0.01509 0.01608 0.01941 0.02048 0.02451 Eigenvalues --- 0.03171 0.03472 0.03618 0.04640 0.05778 Eigenvalues --- 0.05962 0.06398 0.07314 0.18513 0.23162 Eigenvalues --- 0.23742 0.26560 0.26727 0.28141 0.28670 Eigenvalues --- 0.29412 0.31662 0.31891 0.32289 0.33818 Eigenvalues --- 0.39047 0.39103 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R26 1 0.30749 -0.29908 -0.20362 0.18641 -0.16820 R7 R9 R24 R6 D106 1 0.16745 0.15273 -0.14579 0.14289 -0.14068 RFO step: Lambda0=2.507851658D-07 Lambda=-5.76840235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.01236756 RMS(Int)= 0.00064832 Iteration 2 RMS(Cart)= 0.00033687 RMS(Int)= 0.00052361 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00052361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02732 0.00003 0.00000 0.00146 0.00163 2.02895 R2 2.02968 -0.00007 0.00000 0.00193 0.00233 2.03201 R3 2.60731 -0.00012 0.00000 0.00888 0.00961 2.61692 R4 5.09115 0.00023 0.00000 -0.01280 -0.01315 5.07799 R5 3.97345 -0.00115 0.00000 -0.08162 -0.08180 3.89165 R6 4.53757 -0.00005 0.00000 -0.00504 -0.00540 4.53217 R7 4.68435 0.00053 0.00000 -0.00196 -0.00223 4.68213 R8 5.19838 0.00087 0.00000 0.02644 0.02694 5.22532 R9 4.61714 -0.00057 0.00000 -0.04394 -0.04388 4.57326 R10 4.67508 0.00014 0.00000 -0.00650 -0.00700 4.66809 R11 2.03255 -0.00001 0.00000 0.00021 0.00021 2.03276 R12 2.61017 -0.00001 0.00000 0.00782 0.00814 2.61831 R13 5.07430 0.00030 0.00000 -0.00015 -0.00063 5.07367 R14 5.14038 0.00141 0.00000 0.06414 0.06474 5.20512 R15 5.33225 0.00231 0.00000 0.08089 0.08087 5.41313 R16 5.01999 0.00111 0.00000 0.03113 0.03066 5.05065 R17 5.03813 0.00237 0.00000 0.11076 0.11110 5.14924 R18 2.02703 0.00006 0.00000 0.00166 0.00174 2.02877 R19 2.02918 0.00000 0.00000 0.00231 0.00253 2.03171 R20 4.75021 -0.00054 0.00000 -0.04971 -0.04985 4.70036 R21 3.98101 -0.00132 0.00000 -0.08637 -0.08650 3.89451 R22 4.55735 -0.00027 0.00000 -0.01729 -0.01751 4.53984 R23 5.08010 0.00065 0.00000 0.00413 0.00382 5.08392 R24 4.61466 -0.00071 0.00000 -0.04674 -0.04674 4.56792 R25 5.20722 0.00126 0.00000 0.03997 0.04027 5.24749 R26 4.68962 0.00021 0.00000 -0.01250 -0.01280 4.67682 R27 2.03044 0.00004 0.00000 0.00148 0.00156 2.03200 R28 2.02672 -0.00002 0.00000 0.00191 0.00222 2.02893 R29 2.61242 -0.00012 0.00000 0.00647 0.00694 2.61937 R30 2.03204 0.00006 0.00000 0.00034 0.00034 2.03238 R31 2.60769 0.00026 0.00000 0.00910 0.00929 2.61698 R32 2.02565 0.00003 0.00000 0.00237 0.00275 2.02841 R33 2.02878 -0.00002 0.00000 0.00234 0.00266 2.03144 A1 2.02299 -0.00044 0.00000 -0.01664 -0.01832 2.00466 A2 2.09658 -0.00024 0.00000 -0.01273 -0.01448 2.08209 A3 2.11953 0.00025 0.00000 0.01635 0.01620 2.13573 A4 1.42724 0.00032 0.00000 0.01504 0.01529 1.44253 A5 2.09883 -0.00011 0.00000 -0.00973 -0.01227 2.08656 A6 2.22184 0.00070 0.00000 0.03964 0.03963 2.26147 A7 1.44624 0.00069 0.00000 0.03427 0.03473 1.48097 A8 1.45527 0.00060 0.00000 0.03518 0.03535 1.49063 A9 2.14136 0.00095 0.00000 0.04493 0.04489 2.18625 A10 0.85451 -0.00002 0.00000 0.00116 0.00074 0.85525 A11 0.84690 -0.00004 0.00000 0.00140 0.00111 0.84801 A12 0.76351 -0.00016 0.00000 -0.00309 -0.00354 0.75997 A13 2.06672 -0.00006 0.00000 -0.00127 -0.00094 2.06577 A14 2.11855 -0.00024 0.00000 -0.01119 -0.01331 2.10524 A15 1.73429 -0.00088 0.00000 -0.03717 -0.03727 1.69703 A16 1.94461 -0.00112 0.00000 -0.04970 -0.04984 1.89477 A17 2.06777 -0.00003 0.00000 -0.00107 -0.00082 2.06695 A18 1.86745 0.00037 0.00000 0.02318 0.02295 1.89040 A19 1.46819 0.00045 0.00000 0.02565 0.02572 1.49391 A20 2.09735 0.00018 0.00000 0.01814 0.01790 2.11524 A21 1.85606 0.00034 0.00000 0.02479 0.02450 1.88057 A22 1.45055 0.00048 0.00000 0.03038 0.03038 1.48093 A23 1.73063 -0.00068 0.00000 -0.03124 -0.03124 1.69939 A24 1.93508 -0.00092 0.00000 -0.04315 -0.04331 1.89177 A25 0.93524 -0.00020 0.00000 -0.00294 -0.00319 0.93206 A26 1.04928 -0.00032 0.00000 -0.01040 -0.01071 1.03856 A27 0.78870 -0.00037 0.00000 -0.01292 -0.01310 0.77559 A28 1.04637 -0.00032 0.00000 -0.00923 -0.00946 1.03691 A29 0.97092 -0.00037 0.00000 -0.01434 -0.01450 0.95642 A30 0.79456 -0.00037 0.00000 -0.01580 -0.01596 0.77860 A31 2.09212 -0.00021 0.00000 -0.01021 -0.01155 2.08057 A32 2.09476 -0.00009 0.00000 -0.00842 -0.01033 2.08443 A33 2.15507 0.00075 0.00000 0.03822 0.03833 2.19340 A34 2.02258 -0.00042 0.00000 -0.01773 -0.01901 2.00358 A35 1.41390 0.00027 0.00000 0.01529 0.01533 1.42923 A36 2.11044 0.00026 0.00000 0.01843 0.01830 2.12874 A37 1.47680 0.00060 0.00000 0.02837 0.02850 1.50530 A38 1.43886 0.00080 0.00000 0.03560 0.03582 1.47468 A39 2.22914 0.00064 0.00000 0.03540 0.03536 2.26450 A40 0.75505 -0.00003 0.00000 0.00242 0.00216 0.75720 A41 0.84240 -0.00009 0.00000 0.00315 0.00296 0.84536 A42 0.85585 -0.00013 0.00000 -0.00067 -0.00101 0.85484 A43 0.85161 -0.00003 0.00000 0.00265 0.00238 0.85400 A44 0.84720 -0.00007 0.00000 0.00080 0.00048 0.84767 A45 2.26508 0.00028 0.00000 0.01537 0.01514 2.28022 A46 0.75673 -0.00006 0.00000 0.00127 0.00097 0.75770 A47 1.47708 0.00036 0.00000 0.01411 0.01409 1.49117 A48 2.07087 0.00059 0.00000 0.03771 0.03780 2.10867 A49 1.50550 0.00024 0.00000 0.01091 0.01105 1.51655 A50 1.37778 0.00056 0.00000 0.03292 0.03312 1.41090 A51 2.16517 0.00085 0.00000 0.03642 0.03636 2.20153 A52 2.01991 -0.00043 0.00000 -0.01730 -0.01856 2.00135 A53 2.09359 -0.00016 0.00000 -0.00691 -0.00802 2.08557 A54 2.09376 -0.00017 0.00000 -0.01181 -0.01371 2.08005 A55 0.92750 -0.00018 0.00000 0.00092 0.00055 0.92805 A56 1.02981 -0.00021 0.00000 -0.00098 -0.00128 1.02853 A57 1.72589 -0.00084 0.00000 -0.03099 -0.03124 1.69465 A58 1.89326 0.00025 0.00000 0.01027 0.01025 1.90351 A59 0.78434 -0.00033 0.00000 -0.00983 -0.01009 0.77425 A60 1.03260 -0.00023 0.00000 -0.00220 -0.00254 1.03006 A61 0.94920 -0.00023 0.00000 -0.00318 -0.00345 0.94576 A62 1.91702 -0.00096 0.00000 -0.03661 -0.03688 1.88014 A63 1.49771 0.00029 0.00000 0.01106 0.01111 1.50882 A64 0.78313 -0.00033 0.00000 -0.01036 -0.01054 0.77259 A65 2.14687 -0.00006 0.00000 -0.00159 -0.00179 2.14507 A66 1.90888 0.00016 0.00000 0.00559 0.00553 1.91441 A67 1.70621 -0.00055 0.00000 -0.01986 -0.02010 1.68611 A68 1.51315 0.00023 0.00000 0.00755 0.00756 1.52071 A69 1.90480 -0.00070 0.00000 -0.02703 -0.02726 1.87754 A70 2.06962 0.00002 0.00000 -0.00148 -0.00153 2.06810 A71 2.11734 -0.00032 0.00000 -0.01027 -0.01181 2.10553 A72 2.06861 0.00000 0.00000 -0.00141 -0.00141 2.06720 A73 0.75808 -0.00008 0.00000 0.00071 0.00037 0.75845 A74 0.85829 -0.00016 0.00000 -0.00141 -0.00181 0.85648 A75 2.06515 0.00060 0.00000 0.04149 0.04159 2.10674 A76 1.45858 0.00085 0.00000 0.03482 0.03503 1.49361 A77 0.85486 -0.00020 0.00000 -0.00325 -0.00364 0.85122 A78 2.17777 0.00045 0.00000 0.02465 0.02445 2.20222 A79 1.38285 0.00058 0.00000 0.03435 0.03484 1.41769 A80 1.45979 0.00077 0.00000 0.03732 0.03764 1.49743 A81 2.23888 0.00068 0.00000 0.03603 0.03594 2.27482 A82 2.09303 -0.00020 0.00000 -0.01173 -0.01389 2.07914 A83 2.10161 -0.00012 0.00000 -0.00965 -0.01131 2.09031 A84 2.02455 -0.00045 0.00000 -0.01835 -0.02069 2.00386 D1 2.98336 -0.00096 0.00000 -0.05752 -0.05709 2.92627 D2 -0.42355 -0.00237 0.00000 -0.11601 -0.11519 -0.53874 D3 -1.28884 -0.00112 0.00000 -0.05495 -0.05455 -1.34339 D4 -1.64179 -0.00108 0.00000 -0.05549 -0.05502 -1.69681 D5 0.23603 0.00142 0.00000 0.06006 0.05974 0.29578 D6 3.11231 0.00001 0.00000 0.00157 0.00165 3.11395 D7 2.24701 0.00126 0.00000 0.06263 0.06229 2.30930 D8 1.89407 0.00130 0.00000 0.06209 0.06181 1.95588 D9 -1.55225 -0.00003 0.00000 -0.01472 -0.01505 -1.56730 D10 1.32403 -0.00144 0.00000 -0.07321 -0.07314 1.25088 D11 0.45873 -0.00019 0.00000 -0.01216 -0.01250 0.44623 D12 0.10578 -0.00015 0.00000 -0.01270 -0.01297 0.09281 D13 -2.55004 -0.00030 0.00000 -0.00560 -0.00593 -2.55597 D14 -3.01277 -0.00029 0.00000 -0.00391 -0.00428 -3.01704 D15 -2.13999 -0.00060 0.00000 -0.01889 -0.01926 -2.15926 D16 1.97468 -0.00029 0.00000 -0.00567 -0.00589 1.96879 D17 -2.03499 -0.00020 0.00000 -0.01037 -0.01064 -2.04563 D18 -2.49772 -0.00018 0.00000 -0.00868 -0.00899 -2.50670 D19 -1.62494 -0.00050 0.00000 -0.02366 -0.02397 -1.64891 D20 2.48973 -0.00019 0.00000 -0.01044 -0.01060 2.47913 D21 -3.07195 -0.00001 0.00000 -0.00470 -0.00470 -3.07664 D22 2.74851 0.00001 0.00000 -0.00301 -0.00304 2.74547 D23 -2.66190 -0.00030 0.00000 -0.01799 -0.01803 -2.67993 D24 1.45277 0.00000 0.00000 -0.00477 -0.00465 1.44812 D25 0.90250 -0.00016 0.00000 -0.00973 -0.00950 0.89300 D26 0.43699 0.00231 0.00000 0.11243 0.11170 0.54869 D27 -3.12403 0.00023 0.00000 0.00983 0.00959 -3.11443 D28 -1.29831 0.00158 0.00000 0.07263 0.07246 -1.22585 D29 -2.97007 0.00089 0.00000 0.05387 0.05354 -2.91653 D30 -0.24791 -0.00119 0.00000 -0.04872 -0.04856 -0.29647 D31 1.57781 0.00016 0.00000 0.01408 0.01431 1.59211 D32 1.31798 0.00095 0.00000 0.04512 0.04495 1.36294 D33 -2.24303 -0.00113 0.00000 -0.05748 -0.05715 -2.30018 D34 -0.41732 0.00022 0.00000 0.00532 0.00572 -0.41160 D35 1.68152 0.00085 0.00000 0.04197 0.04184 1.72336 D36 -1.87950 -0.00123 0.00000 -0.06062 -0.06026 -1.93976 D37 -0.05379 0.00011 0.00000 0.00218 0.00261 -0.05118 D38 1.62756 0.00052 0.00000 0.02400 0.02435 1.65191 D39 2.65621 0.00050 0.00000 0.02408 0.02430 2.68051 D40 2.09915 0.00078 0.00000 0.03216 0.03235 2.13150 D41 -2.49679 0.00019 0.00000 0.01415 0.01433 -2.48246 D42 -1.46815 0.00016 0.00000 0.01423 0.01428 -1.45387 D43 -2.02521 0.00045 0.00000 0.02231 0.02233 -2.00288 D44 2.07495 0.00007 0.00000 -0.00020 0.00016 2.07511 D45 3.10360 0.00004 0.00000 -0.00011 0.00011 3.10371 D46 2.54654 0.00033 0.00000 0.00797 0.00816 2.55470 D47 2.54165 0.00002 0.00000 -0.00242 -0.00219 2.53946 D48 -2.71289 -0.00001 0.00000 -0.00234 -0.00224 -2.71513 D49 3.01323 0.00027 0.00000 0.00575 0.00581 3.01904 D50 2.43638 -0.00011 0.00000 -0.00617 -0.00625 2.43013 D51 -2.43861 0.00007 0.00000 0.00578 0.00588 -2.43273 D52 3.12170 0.00005 0.00000 0.00490 0.00488 3.12658 D53 -3.11574 -0.00013 0.00000 -0.00816 -0.00816 -3.12390 D54 -1.70754 0.00005 0.00000 0.00379 0.00397 -1.70357 D55 -2.43042 0.00004 0.00000 0.00291 0.00298 -2.42745 D56 1.73692 -0.00015 0.00000 -0.00921 -0.00938 1.72754 D57 -3.13807 0.00003 0.00000 0.00274 0.00275 -3.13532 D58 2.42224 0.00002 0.00000 0.00186 0.00175 2.42399 D59 2.49927 -0.00015 0.00000 -0.01265 -0.01286 2.48641 D60 1.47576 -0.00021 0.00000 -0.01592 -0.01603 1.45973 D61 1.98417 -0.00037 0.00000 -0.01304 -0.01298 1.97120 D62 -1.63010 -0.00036 0.00000 -0.01856 -0.01902 -1.64912 D63 -2.65362 -0.00042 0.00000 -0.02183 -0.02219 -2.67581 D64 -2.14520 -0.00058 0.00000 -0.01895 -0.01914 -2.16434 D65 -2.05018 0.00004 0.00000 -0.00141 -0.00170 -2.05188 D66 -3.07369 -0.00001 0.00000 -0.00467 -0.00488 -3.07857 D67 -2.56527 -0.00017 0.00000 -0.00180 -0.00182 -2.56710 D68 -2.51043 0.00002 0.00000 -0.00221 -0.00237 -2.51279 D69 2.74924 -0.00004 0.00000 -0.00548 -0.00554 2.74371 D70 -3.02552 -0.00020 0.00000 -0.00260 -0.00249 -3.02801 D71 -0.92236 0.00041 0.00000 0.02274 0.02245 -0.89991 D72 -2.01887 -0.00014 0.00000 -0.00928 -0.00872 -2.02759 D73 2.54884 0.00018 0.00000 0.00299 0.00316 2.55201 D74 3.01048 0.00021 0.00000 0.00340 0.00359 3.01408 D75 -2.00664 0.00035 0.00000 0.01234 0.01246 -1.99418 D76 2.11289 0.00057 0.00000 0.02194 0.02216 2.13505 D77 3.10564 -0.00002 0.00000 -0.00110 -0.00100 3.10464 D78 -2.71591 0.00000 0.00000 -0.00069 -0.00057 -2.71648 D79 -1.44984 0.00014 0.00000 0.00825 0.00829 -1.44155 D80 2.66969 0.00036 0.00000 0.01785 0.01800 2.68768 D81 2.07923 -0.00009 0.00000 -0.00339 -0.00317 2.07606 D82 2.54087 -0.00006 0.00000 -0.00298 -0.00274 2.53813 D83 -2.47625 0.00008 0.00000 0.00597 0.00613 -2.47013 D84 1.64328 0.00030 0.00000 0.01556 0.01583 1.65911 D85 2.01549 0.00031 0.00000 0.01053 0.01055 2.02604 D86 -0.39983 0.00001 0.00000 -0.00098 -0.00102 -0.40084 D87 -0.04091 -0.00006 0.00000 -0.00174 -0.00169 -0.04260 D88 1.63823 -0.00026 0.00000 -0.01043 -0.01037 1.62786 D89 -1.24934 0.00109 0.00000 0.04914 0.04888 -1.20046 D90 -2.27387 -0.00090 0.00000 -0.04043 -0.04037 -2.31423 D91 -1.91495 -0.00097 0.00000 -0.04119 -0.04104 -1.95599 D92 -0.23581 -0.00117 0.00000 -0.04987 -0.04972 -0.28553 D93 -3.12338 0.00018 0.00000 0.00970 0.00953 -3.11385 D94 1.29370 0.00123 0.00000 0.05969 0.05921 1.35291 D95 1.65261 0.00116 0.00000 0.05893 0.05854 1.71116 D96 -2.95143 0.00096 0.00000 0.05024 0.04986 -2.90157 D97 0.44419 0.00231 0.00000 0.10981 0.10911 0.55330 D98 0.44676 -0.00022 0.00000 -0.01051 -0.01084 0.43592 D99 -1.26167 -0.00118 0.00000 -0.06589 -0.06556 -1.32723 D100 2.27153 0.00115 0.00000 0.05459 0.05420 2.32573 D101 0.09382 -0.00017 0.00000 -0.01055 -0.01083 0.08299 D102 -1.61462 -0.00113 0.00000 -0.06594 -0.06555 -1.68017 D103 1.91859 0.00120 0.00000 0.05454 0.05421 1.97279 D104 1.29127 -0.00139 0.00000 -0.06275 -0.06268 1.22859 D105 -0.41717 -0.00234 0.00000 -0.11813 -0.11740 -0.53457 D106 3.11604 -0.00001 0.00000 0.00234 0.00236 3.11840 D107 -1.59644 -0.00004 0.00000 -0.00320 -0.00344 -1.59988 D108 2.97831 -0.00100 0.00000 -0.05859 -0.05817 2.92015 D109 0.22833 0.00133 0.00000 0.06189 0.06159 0.28993 Item Value Threshold Converged? Maximum Force 0.002372 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.098159 0.001800 NO RMS Displacement 0.012431 0.001200 NO Predicted change in Energy=-3.520294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049219 -0.083890 -0.050612 2 1 0 -0.048376 0.028208 1.017195 3 1 0 0.901860 0.083743 -0.523481 4 6 0 -1.215375 0.159787 -0.756597 5 1 0 -1.156660 0.241828 -1.827543 6 6 0 -2.452407 -0.079632 -0.180245 7 1 0 -2.568731 0.042037 0.880056 8 1 0 -3.344923 0.092430 -0.754459 9 1 0 -3.406959 -2.319692 0.327422 10 6 0 -2.462274 -2.140323 -0.153873 11 1 0 -2.476909 -2.244049 -1.222415 12 6 0 -1.286431 -2.396568 0.533897 13 1 0 -1.331436 -2.510589 1.602375 14 6 0 -0.057069 -2.143249 -0.051170 15 1 0 0.042483 -2.230447 -1.116369 16 1 0 0.845650 -2.327053 0.502835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073675 0.000000 3 H 1.075294 1.810998 0.000000 4 C 1.384815 2.127331 2.131387 0.000000 5 H 2.118962 3.060468 2.441941 1.075688 0.000000 6 C 2.406685 2.687910 3.375739 1.385551 2.120351 7 H 2.688855 2.524121 3.743883 2.126986 3.060222 8 H 3.374634 3.743008 4.253069 2.130615 2.441788 9 H 4.051683 4.155539 5.006642 3.482235 4.033499 10 C 3.172131 3.449759 4.049751 2.684873 3.190681 11 H 3.454430 4.009586 4.162116 2.754430 2.879032 12 C 2.687159 2.765122 3.472551 2.864503 3.543215 13 H 3.203953 2.904164 4.029570 3.564986 4.401214 14 C 2.059374 2.420063 2.470246 2.672690 3.170677 15 H 2.398323 3.108355 2.538802 2.724860 2.838284 16 H 2.477675 2.571207 2.620767 3.466751 4.004879 6 7 8 9 10 6 C 0.000000 7 H 1.073580 0.000000 8 H 1.075133 1.810153 0.000000 9 H 2.487321 2.566281 2.644362 0.000000 10 C 2.060884 2.417238 2.474866 1.075290 0.000000 11 H 2.402378 3.107250 2.536054 1.809063 1.073664 12 C 2.690297 2.776853 3.477408 2.131943 1.386109 13 H 3.216188 2.927207 4.047778 2.443305 2.121391 14 C 3.164304 3.457036 4.037680 3.375830 2.407399 15 H 3.424443 3.996040 4.123259 3.740475 2.684834 16 H 4.049034 4.172874 4.999559 4.256231 3.377646 11 12 13 14 15 11 H 0.000000 12 C 2.127236 0.000000 13 H 3.059835 1.075487 0.000000 14 C 2.690279 1.384848 2.119708 0.000000 15 H 2.521660 2.125320 3.059036 1.073388 0.000000 16 H 3.744699 2.133440 2.445890 1.074992 1.810035 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 -1.037888 -1.169096 -0.268555 2 1 0 -0.871649 -1.227392 -1.327680 3 1 0 -1.367731 -2.084912 0.188327 4 6 0 -1.397526 0.043587 0.295157 5 1 0 -1.754859 0.049481 1.309743 6 6 0 -0.957816 1.236226 -0.256223 7 1 0 -0.797014 1.295598 -1.316030 8 1 0 -1.227842 2.165792 0.211649 9 1 0 1.381371 2.080495 -0.209518 10 6 0 1.038347 1.171957 0.252154 11 1 0 0.864512 1.244351 1.309176 12 6 0 1.404959 -0.049787 -0.290278 13 1 0 1.791854 -0.070344 -1.293554 14 6 0 0.949968 -1.233781 0.265550 15 1 0 0.755457 -1.274925 1.320365 16 1 0 1.225634 -2.172779 -0.179309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918709 3.9904489 2.4659139 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.4957667377 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=4687320. SCF Done: E(RHF) = -231.618627135 A.U. after 13 cycles Convg = 0.5593D-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 0.000101229 -0.005358613 -0.002137709 2 1 0.000625183 0.001423947 -0.000398121 3 1 0.000034279 0.001016099 0.000674346 4 6 -0.000325096 0.006023111 0.001592248 5 1 -0.000059665 0.000680151 0.000082156 6 6 -0.000093929 -0.005359249 -0.001719151 7 1 -0.000560809 0.001400734 -0.000329234 8 1 -0.000292893 0.000826531 0.000622500 9 1 -0.000089235 -0.000359014 -0.000440120 10 6 0.000454871 0.005234124 0.001137544 11 1 -0.000615100 -0.001950681 0.000397868 12 6 -0.000207204 -0.005283915 -0.000871839 13 1 -0.000071131 -0.000135897 0.000045672 14 6 0.000086838 0.005310033 0.001275802 15 1 0.000929735 -0.002544941 0.000374598 16 1 0.000082926 -0.000922422 -0.000306559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023111 RMS 0.002104369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001035048 RMS 0.000269390 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02416 0.00278 0.00529 0.00665 0.00777 Eigenvalues --- 0.00799 0.00921 0.00946 0.01097 0.01177 Eigenvalues --- 0.01198 0.01204 0.01243 0.01264 0.01434 Eigenvalues --- 0.01510 0.01592 0.01927 0.02041 0.02444 Eigenvalues --- 0.03139 0.03445 0.03585 0.04627 0.05676 Eigenvalues --- 0.05864 0.06285 0.07126 0.18355 0.23083 Eigenvalues --- 0.23652 0.26508 0.26660 0.27822 0.28576 Eigenvalues --- 0.29240 0.31561 0.31728 0.32128 0.33730 Eigenvalues --- 0.39045 0.39097 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R26 1 0.31001 -0.30188 -0.20428 0.18741 -0.16907 R7 R9 R24 R6 D106 1 0.16834 0.15288 -0.14627 0.14450 -0.13819 RFO step: Lambda0=3.024244350D-08 Lambda=-1.24990846D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00906800 RMS(Int)= 0.00026325 Iteration 2 RMS(Cart)= 0.00014426 RMS(Int)= 0.00020273 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02895 -0.00002 0.00000 0.00127 0.00132 2.03027 R2 2.03201 -0.00006 0.00000 0.00104 0.00122 2.03323 R3 2.61692 0.00022 0.00000 0.00769 0.00801 2.62493 R4 5.07799 0.00011 0.00000 -0.01785 -0.01806 5.05994 R5 3.89165 -0.00061 0.00000 -0.06476 -0.06480 3.82685 R6 4.53217 -0.00005 0.00000 -0.00824 -0.00839 4.52379 R7 4.68213 -0.00006 0.00000 -0.02668 -0.02662 4.65550 R8 5.22532 0.00041 0.00000 0.01192 0.01204 5.23736 R9 4.57326 -0.00031 0.00000 -0.04486 -0.04480 4.52846 R10 4.66809 -0.00013 0.00000 -0.01718 -0.01735 4.65073 R11 2.03276 -0.00003 0.00000 0.00033 0.00033 2.03309 R12 2.61831 0.00026 0.00000 0.00647 0.00667 2.62498 R13 5.07367 0.00009 0.00000 -0.00887 -0.00906 5.06461 R14 5.20512 0.00067 0.00000 0.04238 0.04248 5.24760 R15 5.41313 0.00063 0.00000 0.03244 0.03240 5.44553 R16 5.05065 0.00031 0.00000 0.00896 0.00866 5.05931 R17 5.14924 0.00104 0.00000 0.07994 0.07992 5.22915 R18 2.02877 0.00000 0.00000 0.00135 0.00138 2.03015 R19 2.03171 0.00004 0.00000 0.00138 0.00144 2.03315 R20 4.70036 -0.00036 0.00000 -0.04835 -0.04829 4.65207 R21 3.89451 -0.00068 0.00000 -0.06695 -0.06695 3.82756 R22 4.53984 -0.00018 0.00000 -0.01668 -0.01680 4.52303 R23 5.08392 0.00014 0.00000 -0.01685 -0.01692 5.06700 R24 4.56792 -0.00033 0.00000 -0.04228 -0.04222 4.52570 R25 5.24749 0.00046 0.00000 0.00645 0.00655 5.25404 R26 4.67682 -0.00013 0.00000 -0.02631 -0.02636 4.65046 R27 2.03200 0.00009 0.00000 0.00084 0.00082 2.03282 R28 2.02893 -0.00012 0.00000 0.00151 0.00170 2.03063 R29 2.61937 0.00024 0.00000 0.00517 0.00535 2.62472 R30 2.03238 0.00006 0.00000 0.00050 0.00050 2.03288 R31 2.61698 0.00042 0.00000 0.00756 0.00772 2.62470 R32 2.02841 -0.00006 0.00000 0.00197 0.00228 2.03069 R33 2.03144 0.00005 0.00000 0.00133 0.00138 2.03282 A1 2.00466 -0.00024 0.00000 -0.01577 -0.01641 1.98825 A2 2.08209 -0.00020 0.00000 -0.00755 -0.00812 2.07397 A3 2.13573 0.00011 0.00000 0.00642 0.00618 2.14191 A4 1.44253 0.00014 0.00000 0.00011 0.00020 1.44274 A5 2.08656 0.00006 0.00000 -0.00739 -0.00833 2.07823 A6 2.26147 0.00034 0.00000 0.02613 0.02614 2.28761 A7 1.48097 0.00027 0.00000 0.01727 0.01751 1.49848 A8 1.49063 0.00019 0.00000 0.02416 0.02410 1.51473 A9 2.18625 0.00034 0.00000 0.03149 0.03140 2.21765 A10 0.85525 0.00004 0.00000 0.00299 0.00287 0.85812 A11 0.84801 0.00009 0.00000 0.00355 0.00353 0.85154 A12 0.75997 -0.00006 0.00000 -0.00034 -0.00055 0.75942 A13 2.06577 -0.00010 0.00000 -0.00177 -0.00145 2.06432 A14 2.10524 0.00006 0.00000 -0.00451 -0.00551 2.09973 A15 1.69703 -0.00018 0.00000 -0.01924 -0.01929 1.67774 A16 1.89477 -0.00032 0.00000 -0.02789 -0.02794 1.86683 A17 2.06695 -0.00009 0.00000 -0.00237 -0.00213 2.06482 A18 1.89040 0.00014 0.00000 0.01853 0.01835 1.90875 A19 1.49391 0.00020 0.00000 0.02035 0.02034 1.51425 A20 2.11524 0.00011 0.00000 0.01897 0.01882 2.13406 A21 1.88057 0.00013 0.00000 0.02335 0.02314 1.90371 A22 1.48093 0.00021 0.00000 0.02736 0.02732 1.50825 A23 1.69939 -0.00014 0.00000 -0.01890 -0.01883 1.68056 A24 1.89177 -0.00026 0.00000 -0.02538 -0.02542 1.86635 A25 0.93206 0.00007 0.00000 0.00133 0.00126 0.93332 A26 1.03856 0.00001 0.00000 -0.00276 -0.00289 1.03567 A27 0.77559 -0.00011 0.00000 -0.00581 -0.00587 0.76972 A28 1.03691 0.00000 0.00000 -0.00131 -0.00140 1.03551 A29 0.95642 0.00000 0.00000 -0.00313 -0.00319 0.95323 A30 0.77860 -0.00008 0.00000 -0.00796 -0.00805 0.77055 A31 2.08057 -0.00018 0.00000 -0.00555 -0.00600 2.07457 A32 2.08443 0.00006 0.00000 -0.00616 -0.00685 2.07758 A33 2.19340 0.00030 0.00000 0.02696 0.02698 2.22038 A34 2.00358 -0.00022 0.00000 -0.01490 -0.01530 1.98828 A35 1.42923 0.00015 0.00000 0.00563 0.00560 1.43483 A36 2.12874 0.00013 0.00000 0.01037 0.01026 2.13900 A37 1.50530 0.00016 0.00000 0.01420 0.01420 1.51950 A38 1.47468 0.00029 0.00000 0.01736 0.01744 1.49211 A39 2.26450 0.00028 0.00000 0.02106 0.02108 2.28557 A40 0.75720 -0.00001 0.00000 0.00279 0.00268 0.75988 A41 0.84536 0.00007 0.00000 0.00509 0.00507 0.85043 A42 0.85484 -0.00001 0.00000 0.00303 0.00294 0.85778 A43 0.85400 0.00002 0.00000 0.00416 0.00410 0.85809 A44 0.84767 0.00007 0.00000 0.00291 0.00280 0.85047 A45 2.28022 0.00014 0.00000 0.00708 0.00702 2.28724 A46 0.75770 -0.00001 0.00000 0.00254 0.00244 0.76015 A47 1.49117 0.00012 0.00000 0.00286 0.00284 1.49401 A48 2.10867 0.00030 0.00000 0.02813 0.02812 2.13679 A49 1.51655 0.00004 0.00000 0.00374 0.00379 1.52034 A50 1.41090 0.00029 0.00000 0.02153 0.02157 1.43246 A51 2.20153 0.00029 0.00000 0.02051 0.02046 2.22199 A52 2.00135 -0.00021 0.00000 -0.01397 -0.01443 1.98692 A53 2.08557 -0.00001 0.00000 -0.00599 -0.00624 2.07933 A54 2.08005 -0.00013 0.00000 -0.00569 -0.00638 2.07367 A55 0.92805 0.00008 0.00000 0.00484 0.00469 0.93274 A56 1.02853 0.00006 0.00000 0.00598 0.00585 1.03438 A57 1.69465 -0.00019 0.00000 -0.01489 -0.01497 1.67968 A58 1.90351 0.00006 0.00000 0.00487 0.00484 1.90835 A59 0.77425 -0.00009 0.00000 -0.00372 -0.00379 0.77046 A60 1.03006 0.00005 0.00000 0.00487 0.00474 1.03480 A61 0.94576 0.00005 0.00000 0.00654 0.00643 0.95219 A62 1.88014 -0.00025 0.00000 -0.01534 -0.01544 1.86470 A63 1.50882 0.00009 0.00000 0.00467 0.00468 1.51350 A64 0.77259 -0.00008 0.00000 -0.00305 -0.00313 0.76947 A65 2.14507 -0.00005 0.00000 -0.00503 -0.00515 2.13992 A66 1.91441 0.00002 0.00000 -0.00131 -0.00135 1.91306 A67 1.68611 -0.00011 0.00000 -0.00847 -0.00859 1.67752 A68 1.52071 0.00005 0.00000 -0.00156 -0.00157 1.51913 A69 1.87754 -0.00018 0.00000 -0.01189 -0.01198 1.86557 A70 2.06810 -0.00004 0.00000 -0.00356 -0.00361 2.06449 A71 2.10553 -0.00005 0.00000 -0.00390 -0.00451 2.10103 A72 2.06720 -0.00004 0.00000 -0.00280 -0.00277 2.06443 A73 0.75845 -0.00004 0.00000 0.00163 0.00148 0.75994 A74 0.85648 -0.00002 0.00000 0.00202 0.00191 0.85839 A75 2.10674 0.00032 0.00000 0.03162 0.03154 2.13828 A76 1.49361 0.00025 0.00000 0.00872 0.00881 1.50243 A77 0.85122 0.00002 0.00000 0.00014 0.00001 0.85123 A78 2.20222 0.00016 0.00000 0.01680 0.01663 2.21885 A79 1.41769 0.00030 0.00000 0.02100 0.02124 1.43893 A80 1.49743 0.00021 0.00000 0.01963 0.01967 1.51710 A81 2.27482 0.00025 0.00000 0.01619 0.01609 2.29091 A82 2.07914 -0.00010 0.00000 -0.00633 -0.00722 2.07192 A83 2.09031 -0.00001 0.00000 -0.00848 -0.00882 2.08149 A84 2.00386 -0.00027 0.00000 -0.01636 -0.01730 1.98656 D1 2.92627 -0.00042 0.00000 -0.04461 -0.04445 2.88182 D2 -0.53874 -0.00090 0.00000 -0.07505 -0.07482 -0.61356 D3 -1.34339 -0.00041 0.00000 -0.03567 -0.03559 -1.37898 D4 -1.69681 -0.00040 0.00000 -0.03683 -0.03663 -1.73344 D5 0.29578 0.00047 0.00000 0.02621 0.02611 0.32188 D6 3.11395 0.00000 0.00000 -0.00422 -0.00427 3.10969 D7 2.30930 0.00048 0.00000 0.03516 0.03497 2.34427 D8 1.95588 0.00049 0.00000 0.03400 0.03393 1.98981 D9 -1.56730 -0.00014 0.00000 -0.02781 -0.02808 -1.59537 D10 1.25088 -0.00062 0.00000 -0.05824 -0.05845 1.19243 D11 0.44623 -0.00014 0.00000 -0.01887 -0.01922 0.42701 D12 0.09281 -0.00013 0.00000 -0.02003 -0.02026 0.07255 D13 -2.55597 -0.00014 0.00000 -0.00011 -0.00018 -2.55615 D14 -3.01704 -0.00009 0.00000 0.00157 0.00148 -3.01556 D15 -2.15926 -0.00026 0.00000 -0.00563 -0.00576 -2.16502 D16 1.96879 -0.00014 0.00000 0.00393 0.00388 1.97267 D17 -2.04563 -0.00016 0.00000 -0.01496 -0.01508 -2.06071 D18 -2.50670 -0.00011 0.00000 -0.01328 -0.01342 -2.52012 D19 -1.64891 -0.00028 0.00000 -0.02048 -0.02067 -1.66958 D20 2.47913 -0.00016 0.00000 -0.01092 -0.01102 2.46811 D21 -3.07664 -0.00001 0.00000 -0.01124 -0.01115 -3.08779 D22 2.74547 0.00004 0.00000 -0.00956 -0.00949 2.73598 D23 -2.67993 -0.00013 0.00000 -0.01676 -0.01673 -2.69666 D24 1.44812 -0.00001 0.00000 -0.00720 -0.00709 1.44103 D25 0.89300 -0.00005 0.00000 0.00221 0.00217 0.89517 D26 0.54869 0.00089 0.00000 0.07063 0.07041 0.61910 D27 -3.11443 0.00009 0.00000 0.01027 0.01025 -3.10419 D28 -1.22585 0.00062 0.00000 0.04793 0.04792 -1.17793 D29 -2.91653 0.00041 0.00000 0.04029 0.04015 -2.87638 D30 -0.29647 -0.00039 0.00000 -0.02007 -0.02001 -0.31648 D31 1.59211 0.00014 0.00000 0.01759 0.01766 1.60977 D32 1.36294 0.00038 0.00000 0.02553 0.02550 1.38843 D33 -2.30018 -0.00043 0.00000 -0.03483 -0.03467 -2.33485 D34 -0.41160 0.00011 0.00000 0.00282 0.00301 -0.40860 D35 1.72336 0.00034 0.00000 0.02282 0.02275 1.74612 D36 -1.93976 -0.00046 0.00000 -0.03754 -0.03741 -1.97717 D37 -0.05118 0.00008 0.00000 0.00012 0.00026 -0.05091 D38 1.65191 0.00032 0.00000 0.02016 0.02019 1.67211 D39 2.68051 0.00026 0.00000 0.02025 0.02024 2.70074 D40 2.13150 0.00033 0.00000 0.02060 0.02057 2.15207 D41 -2.48246 0.00017 0.00000 0.01579 0.01589 -2.46657 D42 -1.45387 0.00011 0.00000 0.01589 0.01593 -1.43794 D43 -2.00288 0.00019 0.00000 0.01624 0.01627 -1.98661 D44 2.07511 0.00008 0.00000 -0.00107 -0.00090 2.07422 D45 3.10371 0.00002 0.00000 -0.00097 -0.00086 3.10285 D46 2.55470 0.00010 0.00000 -0.00062 -0.00052 2.55418 D47 2.53946 0.00000 0.00000 -0.00429 -0.00426 2.53520 D48 -2.71513 -0.00006 0.00000 -0.00419 -0.00422 -2.71935 D49 3.01904 0.00001 0.00000 -0.00384 -0.00388 3.01516 D50 2.43013 -0.00012 0.00000 -0.00774 -0.00775 2.42237 D51 -2.43273 0.00012 0.00000 0.00921 0.00928 -2.42345 D52 3.12658 0.00004 0.00000 0.00826 0.00825 3.13483 D53 -3.12390 -0.00008 0.00000 -0.01069 -0.01067 -3.13456 D54 -1.70357 0.00016 0.00000 0.00626 0.00636 -1.69720 D55 -2.42745 0.00009 0.00000 0.00531 0.00534 -2.42210 D56 1.72754 -0.00024 0.00000 -0.01763 -0.01773 1.70980 D57 -3.13532 0.00000 0.00000 -0.00068 -0.00070 -3.13602 D58 2.42399 -0.00007 0.00000 -0.00163 -0.00173 2.42226 D59 2.48641 -0.00016 0.00000 -0.01647 -0.01663 2.46979 D60 1.45973 -0.00011 0.00000 -0.01770 -0.01776 1.44196 D61 1.97120 -0.00013 0.00000 -0.00094 -0.00096 1.97024 D62 -1.64912 -0.00028 0.00000 -0.01944 -0.01963 -1.66875 D63 -2.67581 -0.00022 0.00000 -0.02067 -0.02077 -2.69658 D64 -2.16434 -0.00024 0.00000 -0.00391 -0.00396 -2.16830 D65 -2.05188 -0.00007 0.00000 -0.00915 -0.00926 -2.06114 D66 -3.07857 -0.00002 0.00000 -0.01038 -0.01040 -3.08897 D67 -2.56710 -0.00003 0.00000 0.00638 0.00641 -2.56069 D68 -2.51279 -0.00001 0.00000 -0.00793 -0.00796 -2.52075 D69 2.74371 0.00005 0.00000 -0.00916 -0.00910 2.73460 D70 -3.02801 0.00003 0.00000 0.00760 0.00770 -3.02030 D71 -0.89991 0.00006 0.00000 0.00593 0.00585 -0.89405 D72 -2.02759 0.00003 0.00000 -0.00152 -0.00136 -2.02895 D73 2.55201 0.00009 0.00000 -0.00016 -0.00006 2.55195 D74 3.01408 0.00005 0.00000 -0.00163 -0.00152 3.01256 D75 -1.99418 0.00018 0.00000 0.00809 0.00812 -1.98606 D76 2.13505 0.00027 0.00000 0.01602 0.01602 2.15107 D77 3.10464 -0.00002 0.00000 -0.00184 -0.00182 3.10282 D78 -2.71648 -0.00007 0.00000 -0.00331 -0.00327 -2.71975 D79 -1.44155 0.00007 0.00000 0.00641 0.00636 -1.43519 D80 2.68768 0.00015 0.00000 0.01434 0.01426 2.70195 D81 2.07606 0.00002 0.00000 -0.00180 -0.00168 2.07438 D82 2.53813 -0.00002 0.00000 -0.00327 -0.00314 2.53499 D83 -2.47013 0.00011 0.00000 0.00645 0.00650 -2.46363 D84 1.65911 0.00020 0.00000 0.01437 0.01440 1.67351 D85 2.02604 0.00006 0.00000 0.00240 0.00242 2.02846 D86 -0.40084 -0.00005 0.00000 -0.00494 -0.00497 -0.40582 D87 -0.04260 -0.00007 0.00000 -0.00584 -0.00585 -0.04845 D88 1.62786 -0.00012 0.00000 -0.01044 -0.01044 1.61742 D89 -1.20046 0.00036 0.00000 0.02693 0.02681 -1.17365 D90 -2.31423 -0.00034 0.00000 -0.02239 -0.02231 -2.33655 D91 -1.95599 -0.00036 0.00000 -0.02328 -0.02320 -1.97918 D92 -0.28553 -0.00041 0.00000 -0.02788 -0.02778 -0.31331 D93 -3.11385 0.00007 0.00000 0.00948 0.00947 -3.10438 D94 1.35291 0.00045 0.00000 0.03532 0.03522 1.38813 D95 1.71116 0.00043 0.00000 0.03442 0.03434 1.74550 D96 -2.90157 0.00039 0.00000 0.02982 0.02975 -2.87182 D97 0.55330 0.00087 0.00000 0.06719 0.06700 0.62030 D98 0.43592 -0.00005 0.00000 -0.01288 -0.01300 0.42293 D99 -1.32723 -0.00050 0.00000 -0.04940 -0.04931 -1.37655 D100 2.32573 0.00039 0.00000 0.02259 0.02240 2.34814 D101 0.08299 -0.00004 0.00000 -0.01439 -0.01444 0.06854 D102 -1.68017 -0.00049 0.00000 -0.05091 -0.05076 -1.73093 D103 1.97279 0.00040 0.00000 0.02108 0.02096 1.99375 D104 1.22859 -0.00046 0.00000 -0.04203 -0.04203 1.18657 D105 -0.53457 -0.00092 0.00000 -0.07855 -0.07834 -0.61291 D106 3.11840 -0.00003 0.00000 -0.00656 -0.00662 3.11178 D107 -1.59988 0.00002 0.00000 -0.00455 -0.00463 -1.60451 D108 2.92015 -0.00043 0.00000 -0.04107 -0.04095 2.87920 D109 0.28993 0.00045 0.00000 0.03092 0.03077 0.32070 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.073741 0.001800 NO RMS Displacement 0.009068 0.001200 NO Predicted change in Energy=-6.937279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048328 -0.104221 -0.060074 2 1 0 -0.035836 0.024370 1.006504 3 1 0 0.898719 0.086851 -0.533615 4 6 0 -1.218627 0.174085 -0.754630 5 1 0 -1.163659 0.280850 -1.823770 6 6 0 -2.454836 -0.098050 -0.182551 7 1 0 -2.576957 0.035630 0.876388 8 1 0 -3.347313 0.093161 -0.752175 9 1 0 -3.405569 -2.311207 0.325734 10 6 0 -2.461125 -2.123291 -0.153740 11 1 0 -2.481553 -2.254833 -1.220026 12 6 0 -1.286616 -2.403054 0.532859 13 1 0 -1.335429 -2.516090 1.601542 14 6 0 -0.053316 -2.129235 -0.044311 15 1 0 0.059364 -2.255052 -1.105548 16 1 0 0.844306 -2.327374 0.514431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074375 0.000000 3 H 1.075941 1.802572 0.000000 4 C 1.389051 2.126735 2.130636 0.000000 5 H 2.121996 3.057486 2.440398 1.075863 0.000000 6 C 2.409631 2.698221 3.376946 1.389080 2.122334 7 H 2.700090 2.544475 3.751141 2.127076 3.057515 8 H 3.376576 3.750142 4.251659 2.130226 2.439649 9 H 4.036174 4.156136 5.001606 3.482324 4.045403 10 C 3.147540 3.441023 4.039504 2.680076 3.201923 11 H 3.448362 4.016682 4.169039 2.776908 2.920794 12 C 2.677603 2.771494 3.480329 2.881648 3.573815 13 H 3.199173 2.914952 4.040497 3.578020 4.425510 14 C 2.025081 2.396358 2.461063 2.677272 3.194972 15 H 2.393885 3.108953 2.552672 2.767149 2.905585 16 H 2.463586 2.558806 2.632460 3.481882 4.037566 6 7 8 9 10 6 C 0.000000 7 H 1.074308 0.000000 8 H 1.075894 1.802492 0.000000 9 H 2.461770 2.549012 2.635577 0.000000 10 C 2.025455 2.394895 2.460917 1.075724 0.000000 11 H 2.393487 3.106490 2.545879 1.801766 1.074564 12 C 2.681341 2.780319 3.482653 2.131032 1.388941 13 H 3.206708 2.928910 4.049179 2.440316 2.121909 14 C 3.148352 3.450086 4.036153 3.377521 2.410302 15 H 3.438863 4.015656 4.152641 3.749331 2.697437 16 H 4.042277 4.173709 5.003294 4.254093 3.378458 11 12 13 14 15 11 H 0.000000 12 C 2.126605 0.000000 13 H 3.056649 1.075753 0.000000 14 C 2.700818 1.388931 2.121863 0.000000 15 H 2.543495 2.125546 3.056457 1.074594 0.000000 16 H 3.751659 2.132346 2.443086 1.075721 1.801581 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 -0.974451 -1.207490 -0.261156 2 1 0 -0.816255 -1.270321 -1.321961 3 1 0 -1.295105 -2.131337 0.187548 4 6 0 -1.413002 -0.006004 0.280660 5 1 0 -1.799607 -0.010633 1.284650 6 6 0 -0.984721 1.202110 -0.254674 7 1 0 -0.831883 1.274098 -1.315615 8 1 0 -1.309463 2.120271 0.202570 9 1 0 1.294981 2.129692 -0.201222 10 6 0 0.975831 1.208728 0.253914 11 1 0 0.820650 1.279475 1.314858 12 6 0 1.413630 0.003412 -0.279660 13 1 0 1.806090 0.001920 -1.281267 14 6 0 0.982413 -1.201557 0.259998 15 1 0 0.821494 -1.264013 1.320638 16 1 0 1.310894 -2.124339 -0.184694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956582 4.0224676 2.4705499 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7027671752 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=4687320. SCF Done: E(RHF) = -231.619303968 A.U. after 13 cycles Convg = 0.1897D-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 0.000291451 -0.000353769 -0.000253767 2 1 0.000155554 0.000148101 -0.000199122 3 1 0.000043887 -0.000147411 0.000043499 4 6 -0.000134773 -0.000167046 0.000826562 5 1 -0.000025332 0.000197417 0.000106720 6 6 -0.000077565 -0.000330805 -0.000268272 7 1 -0.000057944 0.000124067 -0.000152211 8 1 -0.000100777 -0.000062645 0.000081275 9 1 -0.000077734 0.000018438 0.000160942 10 6 -0.000003011 0.000324500 -0.000507543 11 1 -0.000082111 -0.000078889 0.000285482 12 6 -0.000047974 -0.000066021 -0.000091412 13 1 0.000003935 -0.000036727 0.000029279 14 6 -0.000049084 0.000396091 -0.000713352 15 1 0.000199621 -0.000166641 0.000311748 16 1 -0.000038141 0.000201339 0.000340173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826562 RMS 0.000246378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209447 RMS 0.000052274 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02405 0.00273 0.00536 0.00671 0.00765 Eigenvalues --- 0.00796 0.00888 0.00941 0.01088 0.01172 Eigenvalues --- 0.01191 0.01199 0.01236 0.01260 0.01472 Eigenvalues --- 0.01534 0.01582 0.01918 0.02036 0.02450 Eigenvalues --- 0.03119 0.03428 0.03565 0.04599 0.05604 Eigenvalues --- 0.05795 0.06203 0.06999 0.18242 0.23016 Eigenvalues --- 0.23585 0.26458 0.26603 0.27591 0.28504 Eigenvalues --- 0.29113 0.31497 0.31625 0.32012 0.33664 Eigenvalues --- 0.39044 0.39094 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R26 1 0.31211 -0.30296 -0.20395 0.18806 -0.16920 R7 R9 R6 R24 D106 1 0.16887 0.15349 0.14609 -0.14603 -0.13662 RFO step: Lambda0=3.036679965D-08 Lambda=-3.02572060D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269378 RMS(Int)= 0.00001466 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 -0.00011 0.00000 -0.00004 -0.00004 2.03024 R2 2.03323 0.00002 0.00000 -0.00017 -0.00016 2.03308 R3 2.62493 0.00006 0.00000 0.00042 0.00044 2.62536 R4 5.05994 0.00001 0.00000 -0.00156 -0.00159 5.05835 R5 3.82685 -0.00008 0.00000 -0.00856 -0.00857 3.81828 R6 4.52379 -0.00005 0.00000 -0.00264 -0.00264 4.52115 R7 4.65550 -0.00009 0.00000 -0.01061 -0.01060 4.64490 R8 5.23736 0.00006 0.00000 0.00842 0.00841 5.24577 R9 4.52846 -0.00004 0.00000 -0.00590 -0.00590 4.52256 R10 4.65073 -0.00008 0.00000 -0.00711 -0.00711 4.64362 R11 2.03309 -0.00009 0.00000 0.00003 0.00003 2.03312 R12 2.62498 0.00002 0.00000 0.00027 0.00027 2.62525 R13 5.06461 -0.00005 0.00000 -0.00490 -0.00490 5.05971 R14 5.24760 0.00004 0.00000 0.00171 0.00171 5.24930 R15 5.44553 -0.00012 0.00000 -0.00386 -0.00387 5.44166 R16 5.05931 -0.00009 0.00000 -0.00195 -0.00196 5.05735 R17 5.22915 0.00008 0.00000 0.01410 0.01408 5.24323 R18 2.03015 -0.00009 0.00000 0.00001 0.00001 2.03015 R19 2.03315 0.00005 0.00000 0.00016 0.00016 2.03331 R20 4.65207 0.00000 0.00000 -0.00661 -0.00661 4.64546 R21 3.82756 -0.00006 0.00000 -0.00771 -0.00770 3.81985 R22 4.52303 -0.00006 0.00000 -0.00149 -0.00149 4.52154 R23 5.06700 -0.00001 0.00000 -0.00607 -0.00607 5.06093 R24 4.52570 -0.00002 0.00000 -0.00328 -0.00328 4.52241 R25 5.25404 0.00002 0.00000 -0.00256 -0.00256 5.25148 R26 4.65046 -0.00005 0.00000 -0.00599 -0.00598 4.64448 R27 2.03282 0.00013 0.00000 0.00037 0.00037 2.03320 R28 2.03063 -0.00021 0.00000 -0.00027 -0.00027 2.03036 R29 2.62472 0.00012 0.00000 0.00074 0.00074 2.62546 R30 2.03288 0.00003 0.00000 0.00017 0.00017 2.03304 R31 2.62470 0.00011 0.00000 0.00095 0.00097 2.62567 R32 2.03069 -0.00019 0.00000 -0.00033 -0.00032 2.03037 R33 2.03282 0.00014 0.00000 0.00022 0.00023 2.03304 A1 1.98825 -0.00002 0.00000 -0.00232 -0.00233 1.98592 A2 2.07397 -0.00008 0.00000 -0.00034 -0.00033 2.07364 A3 2.14191 0.00001 0.00000 0.00031 0.00028 2.14219 A4 1.44274 0.00002 0.00000 -0.00403 -0.00402 1.43871 A5 2.07823 0.00008 0.00000 0.00027 0.00027 2.07850 A6 2.28761 0.00001 0.00000 0.00039 0.00038 2.28799 A7 1.49848 0.00000 0.00000 -0.00350 -0.00349 1.49499 A8 1.51473 -0.00002 0.00000 0.00324 0.00325 1.51798 A9 2.21765 0.00002 0.00000 0.00382 0.00378 2.22143 A10 0.85812 0.00000 0.00000 0.00100 0.00101 0.85913 A11 0.85154 0.00005 0.00000 0.00044 0.00044 0.85198 A12 0.75942 0.00000 0.00000 0.00093 0.00093 0.76035 A13 2.06432 -0.00006 0.00000 -0.00141 -0.00139 2.06293 A14 2.09973 0.00013 0.00000 0.00314 0.00312 2.10286 A15 1.67774 0.00008 0.00000 0.00124 0.00123 1.67897 A16 1.86683 0.00002 0.00000 -0.00035 -0.00036 1.86646 A17 2.06482 -0.00006 0.00000 -0.00189 -0.00189 2.06293 A18 1.90875 -0.00002 0.00000 0.00084 0.00084 1.90959 A19 1.51425 0.00003 0.00000 0.00094 0.00094 1.51520 A20 2.13406 0.00001 0.00000 0.00276 0.00276 2.13682 A21 1.90371 -0.00001 0.00000 0.00443 0.00442 1.90813 A22 1.50825 0.00003 0.00000 0.00516 0.00516 1.51341 A23 1.68056 0.00007 0.00000 -0.00051 -0.00050 1.68006 A24 1.86635 0.00003 0.00000 0.00010 0.00010 1.86644 A25 0.93332 0.00006 0.00000 0.00144 0.00145 0.93477 A26 1.03567 0.00004 0.00000 0.00162 0.00162 1.03729 A27 0.76972 -0.00001 0.00000 0.00054 0.00054 0.77026 A28 1.03551 0.00002 0.00000 0.00188 0.00188 1.03738 A29 0.95323 0.00004 0.00000 0.00268 0.00269 0.95592 A30 0.77055 0.00000 0.00000 -0.00007 -0.00007 0.77048 A31 2.07457 -0.00008 0.00000 0.00005 0.00005 2.07462 A32 2.07758 0.00008 0.00000 -0.00009 -0.00009 2.07749 A33 2.22038 0.00003 0.00000 0.00154 0.00153 2.22192 A34 1.98828 -0.00002 0.00000 -0.00190 -0.00190 1.98637 A35 1.43483 0.00003 0.00000 0.00081 0.00081 1.43563 A36 2.13900 0.00000 0.00000 0.00188 0.00188 2.14088 A37 1.51950 -0.00004 0.00000 0.00038 0.00038 1.51988 A38 1.49211 0.00003 0.00000 0.00023 0.00023 1.49234 A39 2.28557 0.00002 0.00000 0.00143 0.00143 2.28701 A40 0.75988 -0.00001 0.00000 0.00053 0.00053 0.76041 A41 0.85043 0.00005 0.00000 0.00089 0.00090 0.85133 A42 0.85778 -0.00002 0.00000 0.00122 0.00122 0.85900 A43 0.85809 -0.00003 0.00000 0.00090 0.00090 0.85899 A44 0.85047 0.00004 0.00000 0.00106 0.00106 0.85153 A45 2.28724 -0.00001 0.00000 0.00058 0.00058 2.28782 A46 0.76015 -0.00001 0.00000 0.00037 0.00036 0.76051 A47 1.49401 0.00000 0.00000 -0.00084 -0.00084 1.49317 A48 2.13679 0.00004 0.00000 0.00333 0.00333 2.14012 A49 1.52034 -0.00003 0.00000 0.00004 0.00003 1.52038 A50 1.43246 0.00006 0.00000 0.00239 0.00239 1.43485 A51 2.22199 -0.00001 0.00000 0.00067 0.00066 2.22265 A52 1.98692 0.00000 0.00000 -0.00090 -0.00090 1.98601 A53 2.07933 0.00001 0.00000 -0.00190 -0.00190 2.07743 A54 2.07367 -0.00003 0.00000 0.00101 0.00101 2.07467 A55 0.93274 0.00005 0.00000 0.00180 0.00180 0.93454 A56 1.03438 0.00003 0.00000 0.00261 0.00261 1.03699 A57 1.67968 0.00004 0.00000 -0.00018 -0.00018 1.67950 A58 1.90835 -0.00002 0.00000 0.00073 0.00073 1.90908 A59 0.77046 -0.00002 0.00000 -0.00025 -0.00024 0.77021 A60 1.03480 0.00003 0.00000 0.00205 0.00205 1.03685 A61 0.95219 0.00004 0.00000 0.00325 0.00325 0.95544 A62 1.86470 0.00002 0.00000 0.00091 0.00091 1.86561 A63 1.51350 0.00001 0.00000 0.00106 0.00107 1.51457 A64 0.76947 -0.00002 0.00000 0.00056 0.00056 0.77003 A65 2.13992 -0.00004 0.00000 -0.00198 -0.00199 2.13793 A66 1.91306 -0.00002 0.00000 -0.00258 -0.00259 1.91047 A67 1.67752 0.00002 0.00000 0.00100 0.00099 1.67851 A68 1.51913 0.00000 0.00000 -0.00285 -0.00285 1.51628 A69 1.86557 0.00000 0.00000 0.00020 0.00019 1.86576 A70 2.06449 -0.00001 0.00000 -0.00142 -0.00142 2.06307 A71 2.10103 0.00001 0.00000 0.00152 0.00151 2.10254 A72 2.06443 0.00000 0.00000 -0.00128 -0.00127 2.06315 A73 0.75994 -0.00001 0.00000 0.00050 0.00050 0.76043 A74 0.85839 -0.00002 0.00000 0.00064 0.00065 0.85904 A75 2.13828 0.00005 0.00000 0.00284 0.00280 2.14108 A76 1.50243 -0.00005 0.00000 -0.00642 -0.00640 1.49602 A77 0.85123 0.00005 0.00000 0.00087 0.00088 0.85211 A78 2.21885 0.00002 0.00000 0.00321 0.00319 2.22203 A79 1.43893 0.00005 0.00000 -0.00132 -0.00131 1.43762 A80 1.51710 -0.00005 0.00000 0.00148 0.00150 1.51861 A81 2.29091 -0.00003 0.00000 -0.00199 -0.00202 2.28889 A82 2.07192 0.00003 0.00000 0.00181 0.00181 2.07373 A83 2.08149 -0.00002 0.00000 -0.00291 -0.00292 2.07858 A84 1.98656 -0.00002 0.00000 -0.00101 -0.00101 1.98555 D1 2.88182 -0.00006 0.00000 -0.00906 -0.00906 2.87276 D2 -0.61356 -0.00006 0.00000 -0.00996 -0.00997 -0.62353 D3 -1.37898 -0.00006 0.00000 -0.00778 -0.00779 -1.38677 D4 -1.73344 -0.00004 0.00000 -0.00864 -0.00864 -1.74208 D5 0.32188 -0.00003 0.00000 -0.00390 -0.00390 0.31799 D6 3.10969 -0.00003 0.00000 -0.00480 -0.00481 3.10488 D7 2.34427 -0.00002 0.00000 -0.00262 -0.00263 2.34164 D8 1.98981 -0.00001 0.00000 -0.00348 -0.00348 1.98633 D9 -1.59537 -0.00009 0.00000 -0.01240 -0.01242 -1.60779 D10 1.19243 -0.00009 0.00000 -0.01330 -0.01333 1.17910 D11 0.42701 -0.00009 0.00000 -0.01112 -0.01115 0.41586 D12 0.07255 -0.00007 0.00000 -0.01198 -0.01200 0.06055 D13 -2.55615 0.00000 0.00000 0.00331 0.00331 -2.55284 D14 -3.01556 0.00003 0.00000 0.00391 0.00391 -3.01165 D15 -2.16502 0.00000 0.00000 0.00527 0.00526 -2.15976 D16 1.97267 0.00000 0.00000 0.00668 0.00668 1.97935 D17 -2.06071 -0.00006 0.00000 -0.00748 -0.00748 -2.06819 D18 -2.52012 -0.00003 0.00000 -0.00688 -0.00688 -2.52700 D19 -1.66958 -0.00006 0.00000 -0.00552 -0.00552 -1.67510 D20 2.46811 -0.00006 0.00000 -0.00410 -0.00411 2.46400 D21 -3.08779 -0.00003 0.00000 -0.00808 -0.00808 -3.09586 D22 2.73598 0.00000 0.00000 -0.00749 -0.00748 2.72851 D23 -2.69666 -0.00003 0.00000 -0.00612 -0.00612 -2.70278 D24 1.44103 -0.00003 0.00000 -0.00471 -0.00470 1.43633 D25 0.89517 -0.00002 0.00000 0.00478 0.00477 0.89994 D26 0.61910 0.00006 0.00000 0.00608 0.00608 0.62518 D27 -3.10419 0.00001 0.00000 0.00188 0.00189 -3.10230 D28 -1.17793 0.00006 0.00000 0.00371 0.00372 -1.17421 D29 -2.87638 0.00006 0.00000 0.00528 0.00527 -2.87112 D30 -0.31648 0.00001 0.00000 0.00108 0.00108 -0.31541 D31 1.60977 0.00006 0.00000 0.00291 0.00291 1.61268 D32 1.38843 0.00005 0.00000 0.00102 0.00102 1.38945 D33 -2.33485 0.00001 0.00000 -0.00318 -0.00317 -2.33802 D34 -0.40860 0.00006 0.00000 -0.00134 -0.00134 -0.40994 D35 1.74612 0.00003 0.00000 -0.00024 -0.00025 1.74587 D36 -1.97717 -0.00002 0.00000 -0.00444 -0.00444 -1.98161 D37 -0.05091 0.00003 0.00000 -0.00261 -0.00261 -0.05352 D38 1.67211 0.00009 0.00000 0.00446 0.00445 1.67656 D39 2.70074 0.00007 0.00000 0.00402 0.00400 2.70475 D40 2.15207 0.00002 0.00000 0.00241 0.00240 2.15447 D41 -2.46657 0.00006 0.00000 0.00379 0.00379 -2.46278 D42 -1.43794 0.00004 0.00000 0.00335 0.00334 -1.43459 D43 -1.98661 -0.00002 0.00000 0.00174 0.00174 -1.98487 D44 2.07422 0.00005 0.00000 -0.00156 -0.00156 2.07266 D45 3.10285 0.00003 0.00000 -0.00201 -0.00200 3.10085 D46 2.55418 -0.00003 0.00000 -0.00361 -0.00360 2.55058 D47 2.53520 -0.00001 0.00000 -0.00310 -0.00310 2.53210 D48 -2.71935 -0.00003 0.00000 -0.00354 -0.00354 -2.72289 D49 3.01516 -0.00009 0.00000 -0.00514 -0.00514 3.01002 D50 2.42237 -0.00005 0.00000 -0.00201 -0.00200 2.42037 D51 -2.42345 0.00005 0.00000 0.00323 0.00323 -2.42022 D52 3.13483 0.00001 0.00000 0.00483 0.00483 3.13966 D53 -3.13456 -0.00002 0.00000 -0.00472 -0.00472 -3.13928 D54 -1.69720 0.00007 0.00000 0.00051 0.00051 -1.69669 D55 -2.42210 0.00004 0.00000 0.00211 0.00211 -2.41999 D56 1.70980 -0.00011 0.00000 -0.00885 -0.00885 1.70095 D57 -3.13602 -0.00001 0.00000 -0.00362 -0.00362 -3.13964 D58 2.42226 -0.00005 0.00000 -0.00202 -0.00202 2.42024 D59 2.46979 -0.00007 0.00000 -0.00553 -0.00554 2.46425 D60 1.44196 -0.00003 0.00000 -0.00550 -0.00549 1.43647 D61 1.97024 0.00007 0.00000 0.00898 0.00896 1.97920 D62 -1.66875 -0.00011 0.00000 -0.00632 -0.00632 -1.67507 D63 -2.69658 -0.00007 0.00000 -0.00628 -0.00628 -2.70285 D64 -2.16830 0.00003 0.00000 0.00820 0.00818 -2.16012 D65 -2.06114 -0.00007 0.00000 -0.00721 -0.00721 -2.06835 D66 -3.08897 -0.00003 0.00000 -0.00718 -0.00716 -3.09613 D67 -2.56069 0.00006 0.00000 0.00730 0.00729 -2.55340 D68 -2.52075 -0.00002 0.00000 -0.00650 -0.00650 -2.52725 D69 2.73460 0.00002 0.00000 -0.00647 -0.00645 2.72815 D70 -3.02030 0.00012 0.00000 0.00801 0.00800 -3.01230 D71 -0.89405 -0.00008 0.00000 -0.00623 -0.00622 -0.90028 D72 -2.02895 0.00004 0.00000 0.00079 0.00079 -2.02816 D73 2.55195 0.00002 0.00000 -0.00180 -0.00179 2.55016 D74 3.01256 -0.00002 0.00000 -0.00303 -0.00303 3.00953 D75 -1.98606 0.00002 0.00000 0.00133 0.00132 -1.98474 D76 2.15107 0.00002 0.00000 0.00320 0.00318 2.15426 D77 3.10282 0.00001 0.00000 -0.00219 -0.00218 3.10064 D78 -2.71975 -0.00003 0.00000 -0.00343 -0.00342 -2.72317 D79 -1.43519 0.00001 0.00000 0.00094 0.00093 -1.43426 D80 2.70195 0.00001 0.00000 0.00280 0.00279 2.70474 D81 2.07438 0.00004 0.00000 -0.00190 -0.00189 2.07249 D82 2.53499 0.00000 0.00000 -0.00313 -0.00313 2.53186 D83 -2.46363 0.00004 0.00000 0.00123 0.00122 -2.46241 D84 1.67351 0.00004 0.00000 0.00309 0.00309 1.67659 D85 2.02846 0.00000 0.00000 -0.00005 -0.00005 2.02840 D86 -0.40582 -0.00003 0.00000 -0.00378 -0.00377 -0.40959 D87 -0.04845 -0.00005 0.00000 -0.00485 -0.00485 -0.05330 D88 1.61742 -0.00003 0.00000 -0.00356 -0.00357 1.61385 D89 -1.17365 -0.00002 0.00000 0.00044 0.00044 -1.17321 D90 -2.33655 0.00001 0.00000 -0.00247 -0.00247 -2.33901 D91 -1.97918 -0.00001 0.00000 -0.00354 -0.00354 -1.98273 D92 -0.31331 0.00001 0.00000 -0.00226 -0.00226 -0.31557 D93 -3.10438 0.00002 0.00000 0.00174 0.00174 -3.10263 D94 1.38813 0.00003 0.00000 0.00112 0.00112 1.38926 D95 1.74550 0.00002 0.00000 0.00005 0.00005 1.74554 D96 -2.87182 0.00003 0.00000 0.00133 0.00133 -2.87049 D97 0.62030 0.00004 0.00000 0.00533 0.00533 0.62564 D98 0.42293 0.00004 0.00000 -0.00753 -0.00754 0.41539 D99 -1.37655 -0.00007 0.00000 -0.00962 -0.00963 -1.38618 D100 2.34814 -0.00004 0.00000 -0.00540 -0.00541 2.34273 D101 0.06854 0.00005 0.00000 -0.00833 -0.00834 0.06021 D102 -1.73093 -0.00006 0.00000 -0.01042 -0.01043 -1.74136 D103 1.99375 -0.00003 0.00000 -0.00620 -0.00620 1.98755 D104 1.18657 0.00003 0.00000 -0.00862 -0.00863 1.17794 D105 -0.61291 -0.00007 0.00000 -0.01071 -0.01072 -0.62363 D106 3.11178 -0.00005 0.00000 -0.00649 -0.00650 3.10528 D107 -1.60451 0.00005 0.00000 -0.00459 -0.00460 -1.60911 D108 2.87920 -0.00006 0.00000 -0.00668 -0.00669 2.87251 D109 0.32070 -0.00003 0.00000 -0.00246 -0.00246 0.31824 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.015241 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-1.518648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046580 -0.106840 -0.062925 2 1 0 -0.028056 0.025153 1.003130 3 1 0 0.898727 0.083189 -0.540158 4 6 0 -1.219696 0.174206 -0.752066 5 1 0 -1.167189 0.285526 -1.820883 6 6 0 -2.455810 -0.100443 -0.180636 7 1 0 -2.578888 0.033077 0.878216 8 1 0 -3.348500 0.092584 -0.749474 9 1 0 -3.405966 -2.310850 0.323746 10 6 0 -2.461936 -2.121668 -0.156485 11 1 0 -2.483681 -2.254228 -1.222476 12 6 0 -1.287660 -2.403021 0.530658 13 1 0 -1.338408 -2.515528 1.599396 14 6 0 -0.052490 -2.127279 -0.042826 15 1 0 0.067430 -2.258687 -1.102420 16 1 0 0.841929 -2.322649 0.522221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074355 0.000000 3 H 1.075857 1.801120 0.000000 4 C 1.389282 2.126720 2.130940 0.000000 5 H 2.121351 3.056218 2.439099 1.075880 0.000000 6 C 2.412112 2.703898 3.378741 1.389224 2.121303 7 H 2.705163 2.553901 3.756075 2.127238 3.056429 8 H 3.378431 3.755199 4.252392 2.130370 2.437881 9 H 4.036415 4.162781 5.000813 3.480324 4.043851 10 C 3.146780 3.446348 4.037654 2.677482 3.200183 11 H 3.448956 4.022313 4.167705 2.777811 2.922601 12 C 2.676764 2.775943 3.479680 2.879601 3.573870 13 H 3.199048 2.920209 4.041757 3.574652 4.424198 14 C 2.020548 2.393238 2.457300 2.676233 3.197760 15 H 2.392487 3.107794 2.547858 2.774600 2.917789 16 H 2.457977 2.549573 2.630576 3.479711 4.040949 6 7 8 9 10 6 C 0.000000 7 H 1.074311 0.000000 8 H 1.075980 1.801449 0.000000 9 H 2.458271 2.546662 2.632793 0.000000 10 C 2.021378 2.393159 2.457751 1.075921 0.000000 11 H 2.392697 3.107047 2.545421 1.801283 1.074422 12 C 2.678130 2.778964 3.480495 2.130382 1.389334 13 H 3.201521 2.924770 4.044738 2.438026 2.121452 14 C 3.146903 3.449369 4.036189 3.378442 2.412131 15 H 3.445931 4.022201 4.161925 3.755149 2.703933 16 H 4.038228 4.168712 5.001025 4.252545 3.378839 11 12 13 14 15 11 H 0.000000 12 C 2.127461 0.000000 13 H 3.056614 1.075841 0.000000 14 C 2.705251 1.389447 2.121607 0.000000 15 H 2.553938 2.126980 3.056495 1.074424 0.000000 16 H 3.756106 2.131122 2.439545 1.075841 1.800944 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 -0.976492 -1.206286 -0.257734 2 1 0 -0.822221 -1.275516 -1.318698 3 1 0 -1.299789 -2.127277 0.194730 4 6 0 -1.412460 -0.000956 0.278189 5 1 0 -1.803135 -0.002032 1.280631 6 6 0 -0.978389 1.205824 -0.255860 7 1 0 -0.825414 1.278381 -1.316745 8 1 0 -1.301794 2.125111 0.200268 9 1 0 1.300428 2.126118 -0.199774 10 6 0 0.977174 1.206544 0.255744 11 1 0 0.823514 1.278988 1.316650 12 6 0 1.412893 0.000149 -0.278120 13 1 0 1.804666 -0.000529 -1.280092 14 6 0 0.977240 -1.205587 0.257575 15 1 0 0.822078 -1.274949 1.318472 16 1 0 1.301876 -2.126424 -0.194203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909557 4.0320964 2.4713582 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7440875952 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=4687320. SCF Done: E(RHF) = -231.619321162 A.U. after 11 cycles Convg = 0.2532D-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 -0.000038660 -0.000123399 0.000310189 2 1 0.000041944 -0.000050171 -0.000047149 3 1 0.000010432 -0.000003089 -0.000168309 4 6 -0.000091882 -0.000009637 -0.000103934 5 1 -0.000003205 0.000028182 0.000020663 6 6 0.000055158 0.000048138 0.000064614 7 1 0.000015031 -0.000056007 -0.000041755 8 1 0.000021599 -0.000003277 -0.000031970 9 1 -0.000026672 0.000032693 0.000077940 10 6 0.000119416 -0.000138257 -0.000121402 11 1 0.000039751 0.000050483 0.000126672 12 6 -0.000051130 0.000125403 -0.000076422 13 1 0.000007914 -0.000017899 -0.000002762 14 6 -0.000098826 0.000058926 -0.000321113 15 1 -0.000000916 0.000015894 0.000105019 16 1 0.000000047 0.000042018 0.000209720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321113 RMS 0.000097755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090507 RMS 0.000020601 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02408 0.00225 0.00507 0.00649 0.00735 Eigenvalues --- 0.00796 0.00878 0.00941 0.01089 0.01177 Eigenvalues --- 0.01198 0.01200 0.01236 0.01262 0.01476 Eigenvalues --- 0.01547 0.01582 0.01916 0.02035 0.02449 Eigenvalues --- 0.03117 0.03427 0.03561 0.04610 0.05597 Eigenvalues --- 0.05791 0.06197 0.06990 0.18231 0.23004 Eigenvalues --- 0.23578 0.26449 0.26596 0.27569 0.28494 Eigenvalues --- 0.29081 0.31496 0.31617 0.32003 0.33658 Eigenvalues --- 0.39044 0.39094 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R7 1 0.31707 -0.29852 -0.19976 0.19135 0.17393 R26 R9 R6 R24 D106 1 -0.16610 0.15766 0.14810 -0.14344 -0.13317 RFO step: Lambda0=2.186645351D-07 Lambda=-3.35941341D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125675 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03024 -0.00004 0.00000 -0.00013 -0.00013 2.03011 R2 2.03308 0.00007 0.00000 0.00019 0.00019 2.03327 R3 2.62536 0.00003 0.00000 0.00021 0.00021 2.62557 R4 5.05835 -0.00004 0.00000 -0.00102 -0.00102 5.05733 R5 3.81828 -0.00003 0.00000 -0.00106 -0.00106 3.81722 R6 4.52115 -0.00003 0.00000 -0.00132 -0.00132 4.51983 R7 4.64490 -0.00001 0.00000 -0.00278 -0.00278 4.64213 R8 5.24577 -0.00001 0.00000 -0.00025 -0.00025 5.24552 R9 4.52256 -0.00003 0.00000 -0.00388 -0.00388 4.51869 R10 4.64362 0.00001 0.00000 -0.00006 -0.00007 4.64356 R11 2.03312 -0.00002 0.00000 -0.00007 -0.00007 2.03305 R12 2.62525 -0.00004 0.00000 0.00048 0.00048 2.62573 R13 5.05971 -0.00001 0.00000 -0.00103 -0.00103 5.05868 R14 5.24930 -0.00004 0.00000 -0.00131 -0.00131 5.24800 R15 5.44166 0.00000 0.00000 -0.00093 -0.00093 5.44073 R16 5.05735 -0.00002 0.00000 0.00143 0.00143 5.05877 R17 5.24323 -0.00001 0.00000 0.00481 0.00481 5.24805 R18 2.03015 -0.00003 0.00000 -0.00014 -0.00014 2.03002 R19 2.03331 -0.00001 0.00000 0.00005 0.00005 2.03336 R20 4.64546 0.00002 0.00000 -0.00365 -0.00366 4.64180 R21 3.81985 0.00002 0.00000 -0.00285 -0.00285 3.81700 R22 4.52154 -0.00002 0.00000 -0.00169 -0.00169 4.51985 R23 5.06093 -0.00002 0.00000 -0.00368 -0.00368 5.05725 R24 4.52241 -0.00001 0.00000 -0.00381 -0.00381 4.51860 R25 5.25148 -0.00003 0.00000 -0.00610 -0.00609 5.24539 R26 4.64448 0.00002 0.00000 -0.00108 -0.00108 4.64340 R27 2.03320 0.00004 0.00000 0.00011 0.00011 2.03330 R28 2.03036 -0.00008 0.00000 -0.00043 -0.00043 2.02993 R29 2.62546 -0.00008 0.00000 -0.00010 -0.00010 2.62537 R30 2.03304 0.00000 0.00000 0.00004 0.00004 2.03308 R31 2.62567 -0.00005 0.00000 -0.00039 -0.00039 2.62528 R32 2.03037 -0.00007 0.00000 -0.00044 -0.00044 2.02992 R33 2.03304 0.00009 0.00000 0.00022 0.00023 2.03327 A1 1.98592 0.00001 0.00000 0.00036 0.00036 1.98628 A2 2.07364 0.00004 0.00000 0.00157 0.00158 2.07521 A3 2.14219 -0.00001 0.00000 -0.00200 -0.00201 2.14018 A4 1.43871 -0.00002 0.00000 -0.00398 -0.00398 1.43473 A5 2.07850 -0.00004 0.00000 -0.00189 -0.00189 2.07661 A6 2.28799 -0.00001 0.00000 0.00040 0.00040 2.28839 A7 1.49499 -0.00001 0.00000 -0.00157 -0.00157 1.49342 A8 1.51798 0.00001 0.00000 0.00240 0.00240 1.52039 A9 2.22143 0.00001 0.00000 0.00150 0.00149 2.22292 A10 0.85913 -0.00001 0.00000 0.00039 0.00039 0.85953 A11 0.85198 0.00000 0.00000 -0.00011 -0.00011 0.85187 A12 0.76035 0.00001 0.00000 0.00056 0.00057 0.76091 A13 2.06293 0.00002 0.00000 0.00021 0.00021 2.06314 A14 2.10286 -0.00003 0.00000 -0.00025 -0.00025 2.10261 A15 1.67897 -0.00003 0.00000 -0.00001 -0.00001 1.67896 A16 1.86646 -0.00003 0.00000 -0.00053 -0.00053 1.86593 A17 2.06293 0.00001 0.00000 0.00014 0.00014 2.06308 A18 1.90959 0.00001 0.00000 0.00092 0.00092 1.91050 A19 1.51520 0.00002 0.00000 0.00094 0.00094 1.51614 A20 2.13682 0.00000 0.00000 0.00185 0.00185 2.13867 A21 1.90813 0.00000 0.00000 0.00242 0.00242 1.91055 A22 1.51341 0.00001 0.00000 0.00278 0.00278 1.51619 A23 1.68006 -0.00002 0.00000 -0.00116 -0.00115 1.67890 A24 1.86644 -0.00001 0.00000 -0.00050 -0.00050 1.86594 A25 0.93477 -0.00003 0.00000 0.00008 0.00008 0.93485 A26 1.03729 -0.00002 0.00000 0.00036 0.00036 1.03765 A27 0.77026 -0.00002 0.00000 0.00012 0.00012 0.77037 A28 1.03738 -0.00003 0.00000 0.00021 0.00021 1.03760 A29 0.95592 -0.00002 0.00000 0.00071 0.00071 0.95663 A30 0.77048 -0.00001 0.00000 -0.00009 -0.00009 0.77039 A31 2.07462 0.00002 0.00000 0.00041 0.00041 2.07503 A32 2.07749 -0.00002 0.00000 -0.00096 -0.00096 2.07653 A33 2.22192 0.00001 0.00000 0.00105 0.00105 2.22296 A34 1.98637 0.00001 0.00000 0.00013 0.00013 1.98650 A35 1.43563 -0.00001 0.00000 -0.00074 -0.00074 1.43489 A36 2.14088 -0.00002 0.00000 -0.00058 -0.00058 2.14030 A37 1.51988 0.00000 0.00000 0.00047 0.00047 1.52036 A38 1.49234 0.00001 0.00000 0.00111 0.00111 1.49345 A39 2.28701 -0.00002 0.00000 0.00140 0.00140 2.28841 A40 0.76041 -0.00001 0.00000 0.00055 0.00055 0.76096 A41 0.85133 -0.00001 0.00000 0.00062 0.00062 0.85195 A42 0.85900 -0.00003 0.00000 0.00051 0.00051 0.85951 A43 0.85899 -0.00001 0.00000 0.00058 0.00058 0.85957 A44 0.85153 -0.00001 0.00000 0.00005 0.00005 0.85158 A45 2.28782 -0.00002 0.00000 -0.00052 -0.00052 2.28730 A46 0.76051 -0.00001 0.00000 0.00042 0.00042 0.76093 A47 1.49317 -0.00001 0.00000 -0.00073 -0.00073 1.49245 A48 2.14012 -0.00001 0.00000 0.00113 0.00113 2.14125 A49 1.52038 -0.00001 0.00000 -0.00078 -0.00078 1.51960 A50 1.43485 0.00000 0.00000 0.00088 0.00088 1.43573 A51 2.22265 0.00000 0.00000 -0.00053 -0.00053 2.22212 A52 1.98601 0.00001 0.00000 0.00050 0.00050 1.98651 A53 2.07743 -0.00001 0.00000 -0.00026 -0.00027 2.07716 A54 2.07467 0.00000 0.00000 0.00016 0.00016 2.07484 A55 0.93454 0.00000 0.00000 0.00053 0.00053 0.93507 A56 1.03699 -0.00001 0.00000 0.00100 0.00100 1.03799 A57 1.67950 0.00001 0.00000 0.00006 0.00005 1.67955 A58 1.90908 -0.00001 0.00000 0.00036 0.00036 1.90944 A59 0.77021 0.00001 0.00000 0.00048 0.00048 0.77069 A60 1.03685 0.00000 0.00000 0.00119 0.00119 1.03804 A61 0.95544 0.00001 0.00000 0.00162 0.00162 0.95706 A62 1.86561 0.00001 0.00000 0.00119 0.00118 1.86679 A63 1.51457 0.00000 0.00000 0.00028 0.00028 1.51485 A64 0.77003 -0.00001 0.00000 0.00065 0.00065 0.77068 A65 2.13793 0.00000 0.00000 -0.00050 -0.00050 2.13743 A66 1.91047 0.00000 0.00000 -0.00106 -0.00106 1.90941 A67 1.67851 -0.00001 0.00000 0.00112 0.00112 1.67963 A68 1.51628 0.00000 0.00000 -0.00145 -0.00145 1.51484 A69 1.86576 -0.00001 0.00000 0.00104 0.00104 1.86679 A70 2.06307 0.00001 0.00000 -0.00033 -0.00033 2.06274 A71 2.10254 -0.00001 0.00000 0.00075 0.00075 2.10328 A72 2.06315 0.00001 0.00000 -0.00042 -0.00042 2.06274 A73 0.76043 0.00001 0.00000 0.00042 0.00042 0.76086 A74 0.85904 0.00001 0.00000 0.00054 0.00054 0.85958 A75 2.14108 0.00001 0.00000 0.00004 0.00004 2.14112 A76 1.49602 -0.00004 0.00000 -0.00360 -0.00360 1.49242 A77 0.85211 0.00001 0.00000 -0.00058 -0.00058 0.85153 A78 2.22203 0.00002 0.00000 0.00002 0.00001 2.22205 A79 1.43762 -0.00001 0.00000 -0.00202 -0.00202 1.43560 A80 1.51861 0.00000 0.00000 0.00109 0.00109 1.51970 A81 2.28889 -0.00001 0.00000 -0.00155 -0.00156 2.28733 A82 2.07373 0.00002 0.00000 0.00127 0.00127 2.07500 A83 2.07858 -0.00004 0.00000 -0.00148 -0.00148 2.07709 A84 1.98555 0.00001 0.00000 0.00092 0.00092 1.98647 D1 2.87276 -0.00001 0.00000 -0.00213 -0.00213 2.87064 D2 -0.62353 -0.00001 0.00000 -0.00176 -0.00176 -0.62529 D3 -1.38677 -0.00002 0.00000 -0.00096 -0.00096 -1.38772 D4 -1.74208 0.00000 0.00000 -0.00123 -0.00123 -1.74331 D5 0.31799 -0.00001 0.00000 -0.00233 -0.00233 0.31565 D6 3.10488 -0.00001 0.00000 -0.00196 -0.00196 3.10291 D7 2.34164 -0.00002 0.00000 -0.00116 -0.00116 2.34048 D8 1.98633 0.00000 0.00000 -0.00144 -0.00144 1.98489 D9 -1.60779 0.00000 0.00000 -0.00540 -0.00540 -1.61319 D10 1.17910 0.00000 0.00000 -0.00503 -0.00503 1.17407 D11 0.41586 0.00000 0.00000 -0.00422 -0.00423 0.41163 D12 0.06055 0.00001 0.00000 -0.00450 -0.00450 0.05604 D13 -2.55284 0.00005 0.00000 0.00297 0.00297 -2.54987 D14 -3.01165 0.00005 0.00000 0.00286 0.00286 -3.00880 D15 -2.15976 0.00005 0.00000 0.00422 0.00421 -2.15554 D16 1.97935 0.00004 0.00000 0.00443 0.00443 1.98378 D17 -2.06819 0.00000 0.00000 -0.00296 -0.00296 -2.07114 D18 -2.52700 0.00000 0.00000 -0.00307 -0.00307 -2.53007 D19 -1.67510 0.00000 0.00000 -0.00171 -0.00171 -1.67681 D20 2.46400 -0.00001 0.00000 -0.00150 -0.00150 2.46251 D21 -3.09586 -0.00002 0.00000 -0.00361 -0.00361 -3.09947 D22 2.72851 -0.00002 0.00000 -0.00372 -0.00372 2.72479 D23 -2.70278 -0.00002 0.00000 -0.00236 -0.00236 -2.70514 D24 1.43633 -0.00002 0.00000 -0.00215 -0.00215 1.43418 D25 0.89994 0.00000 0.00000 0.00334 0.00334 0.90328 D26 0.62518 0.00000 0.00000 0.00011 0.00011 0.62529 D27 -3.10230 0.00001 0.00000 -0.00062 -0.00062 -3.10292 D28 -1.17421 0.00000 0.00000 0.00004 0.00004 -1.17417 D29 -2.87112 0.00000 0.00000 0.00049 0.00049 -2.87062 D30 -0.31541 0.00001 0.00000 -0.00024 -0.00024 -0.31564 D31 1.61268 0.00000 0.00000 0.00042 0.00042 1.61310 D32 1.38945 0.00000 0.00000 -0.00172 -0.00172 1.38774 D33 -2.33802 0.00001 0.00000 -0.00245 -0.00244 -2.34047 D34 -0.40994 0.00000 0.00000 -0.00178 -0.00178 -0.41172 D35 1.74587 -0.00001 0.00000 -0.00258 -0.00258 1.74328 D36 -1.98161 0.00000 0.00000 -0.00331 -0.00331 -1.98492 D37 -0.05352 -0.00001 0.00000 -0.00265 -0.00265 -0.05617 D38 1.67656 -0.00001 0.00000 -0.00004 -0.00004 1.67652 D39 2.70475 -0.00001 0.00000 0.00025 0.00024 2.70499 D40 2.15447 -0.00001 0.00000 0.00111 0.00111 2.15558 D41 -2.46278 0.00000 0.00000 0.00052 0.00052 -2.46226 D42 -1.43459 0.00000 0.00000 0.00080 0.00080 -1.43379 D43 -1.98487 -0.00001 0.00000 0.00167 0.00167 -1.98320 D44 2.07266 0.00001 0.00000 -0.00193 -0.00193 2.07073 D45 3.10085 0.00000 0.00000 -0.00165 -0.00165 3.09920 D46 2.55058 0.00000 0.00000 -0.00079 -0.00079 2.54979 D47 2.53210 0.00000 0.00000 -0.00258 -0.00258 2.52952 D48 -2.72289 0.00000 0.00000 -0.00229 -0.00229 -2.72518 D49 3.01002 -0.00001 0.00000 -0.00143 -0.00143 3.00859 D50 2.42037 -0.00001 0.00000 -0.00092 -0.00092 2.41945 D51 -2.42022 0.00000 0.00000 0.00081 0.00081 -2.41941 D52 3.13966 0.00000 0.00000 0.00199 0.00199 -3.14153 D53 -3.13928 -0.00001 0.00000 -0.00247 -0.00247 3.14144 D54 -1.69669 -0.00001 0.00000 -0.00074 -0.00074 -1.69742 D55 -2.41999 0.00000 0.00000 0.00045 0.00045 -2.41955 D56 1.70095 -0.00002 0.00000 -0.00366 -0.00366 1.69730 D57 -3.13964 -0.00001 0.00000 -0.00193 -0.00193 -3.14157 D58 2.42024 -0.00001 0.00000 -0.00075 -0.00075 2.41949 D59 2.46425 -0.00001 0.00000 -0.00198 -0.00198 2.46227 D60 1.43647 -0.00001 0.00000 -0.00258 -0.00258 1.43389 D61 1.97920 0.00004 0.00000 0.00419 0.00418 1.98338 D62 -1.67507 0.00000 0.00000 -0.00152 -0.00152 -1.67659 D63 -2.70285 0.00000 0.00000 -0.00212 -0.00212 -2.70497 D64 -2.16012 0.00005 0.00000 0.00465 0.00464 -2.15548 D65 -2.06835 -0.00001 0.00000 -0.00247 -0.00247 -2.07082 D66 -3.09613 -0.00001 0.00000 -0.00307 -0.00307 -3.09920 D67 -2.55340 0.00004 0.00000 0.00370 0.00369 -2.54970 D68 -2.52725 0.00000 0.00000 -0.00240 -0.00240 -2.52965 D69 2.72815 0.00000 0.00000 -0.00300 -0.00300 2.72515 D70 -3.01230 0.00005 0.00000 0.00377 0.00377 -3.00853 D71 -0.90028 0.00000 0.00000 -0.00249 -0.00249 -0.90277 D72 -2.02816 -0.00001 0.00000 -0.00143 -0.00143 -2.02960 D73 2.55016 0.00000 0.00000 -0.00042 -0.00042 2.54974 D74 3.00953 -0.00001 0.00000 -0.00088 -0.00088 3.00865 D75 -1.98474 -0.00001 0.00000 0.00088 0.00088 -1.98386 D76 2.15426 -0.00001 0.00000 0.00118 0.00118 2.15543 D77 3.10064 0.00002 0.00000 -0.00124 -0.00124 3.09940 D78 -2.72317 0.00001 0.00000 -0.00171 -0.00170 -2.72488 D79 -1.43426 0.00001 0.00000 0.00006 0.00006 -1.43420 D80 2.70474 0.00001 0.00000 0.00035 0.00035 2.70509 D81 2.07249 0.00001 0.00000 -0.00146 -0.00146 2.07103 D82 2.53186 0.00000 0.00000 -0.00193 -0.00193 2.52994 D83 -2.46241 0.00000 0.00000 -0.00017 -0.00017 -2.46257 D84 1.67659 0.00000 0.00000 0.00013 0.00013 1.67672 D85 2.02840 0.00000 0.00000 0.00084 0.00083 2.02924 D86 -0.40959 0.00000 0.00000 -0.00209 -0.00209 -0.41168 D87 -0.05330 -0.00001 0.00000 -0.00265 -0.00265 -0.05595 D88 1.61385 0.00000 0.00000 -0.00175 -0.00175 1.61210 D89 -1.17321 0.00000 0.00000 -0.00167 -0.00167 -1.17487 D90 -2.33901 0.00002 0.00000 -0.00016 -0.00016 -2.33917 D91 -1.98273 0.00001 0.00000 -0.00071 -0.00071 -1.98344 D92 -0.31557 0.00002 0.00000 0.00018 0.00018 -0.31539 D93 -3.10263 0.00001 0.00000 0.00027 0.00027 -3.10237 D94 1.38926 0.00001 0.00000 -0.00106 -0.00105 1.38820 D95 1.74554 0.00000 0.00000 -0.00161 -0.00161 1.74394 D96 -2.87049 0.00000 0.00000 -0.00072 -0.00072 -2.87120 D97 0.62564 0.00000 0.00000 -0.00063 -0.00063 0.62501 D98 0.41539 0.00001 0.00000 -0.00373 -0.00373 0.41165 D99 -1.38618 -0.00002 0.00000 -0.00195 -0.00195 -1.38813 D100 2.34273 -0.00002 0.00000 -0.00356 -0.00356 2.33917 D101 0.06021 0.00001 0.00000 -0.00432 -0.00432 0.05589 D102 -1.74136 -0.00001 0.00000 -0.00254 -0.00254 -1.74390 D103 1.98755 -0.00001 0.00000 -0.00414 -0.00414 1.98341 D104 1.17794 0.00002 0.00000 -0.00311 -0.00311 1.17483 D105 -0.62363 -0.00001 0.00000 -0.00132 -0.00132 -0.62495 D106 3.10528 -0.00001 0.00000 -0.00293 -0.00293 3.10235 D107 -1.60911 0.00001 0.00000 -0.00304 -0.00304 -1.61214 D108 2.87251 -0.00002 0.00000 -0.00125 -0.00125 2.87126 D109 0.31824 -0.00001 0.00000 -0.00286 -0.00286 0.31537 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008097 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-1.570436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046435 -0.107482 -0.064098 2 1 0 -0.025056 0.023803 1.001922 3 1 0 0.897594 0.082525 -0.544095 4 6 0 -1.220206 0.174464 -0.751975 5 1 0 -1.168671 0.287942 -1.820575 6 6 0 -2.455909 -0.101581 -0.179711 7 1 0 -2.578459 0.030110 0.879358 8 1 0 -3.348672 0.092978 -0.747965 9 1 0 -3.406204 -2.310263 0.322539 10 6 0 -2.462030 -2.121320 -0.157634 11 1 0 -2.483259 -2.253457 -1.223457 12 6 0 -1.288128 -2.402541 0.530099 13 1 0 -1.339721 -2.514690 1.598855 14 6 0 -0.052391 -2.127340 -0.041922 15 1 0 0.070342 -2.259737 -1.100832 16 1 0 0.840428 -2.320870 0.526506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074287 0.000000 3 H 1.075960 1.801360 0.000000 4 C 1.389391 2.127731 2.129963 0.000000 5 H 2.121552 3.056814 2.437426 1.075844 0.000000 6 C 2.412254 2.705740 3.378262 1.389477 2.121590 7 H 2.705584 2.556351 3.756582 2.127659 3.056733 8 H 3.378258 3.756769 4.251170 2.130028 2.437397 9 H 4.036060 4.164324 4.999916 3.479516 4.043533 10 C 3.146331 3.447459 4.036504 2.676937 3.200421 11 H 3.447816 4.022560 4.165155 2.777120 2.922909 12 C 2.676223 2.775809 3.479487 2.879110 3.574722 13 H 3.198852 2.920380 4.042690 3.573826 4.424535 14 C 2.019988 2.391187 2.457265 2.676988 3.200511 15 H 2.391789 3.105677 2.545682 2.777147 2.922987 16 H 2.456507 2.544126 2.631684 3.479571 4.043657 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.076007 1.801489 0.000000 9 H 2.456337 2.544122 2.631513 0.000000 10 C 2.019869 2.391142 2.457182 1.075978 0.000000 11 H 2.391803 3.105732 2.545739 1.801432 1.074193 12 C 2.676183 2.775738 3.479498 2.130221 1.389284 13 H 3.198792 2.920301 4.042695 2.437443 2.121220 14 C 3.146360 3.447371 4.036555 3.378513 2.412424 15 H 3.447904 4.022523 4.165266 3.756981 2.705862 16 H 4.036066 4.164180 4.999950 4.251541 3.378476 11 12 13 14 15 11 H 0.000000 12 C 2.127328 0.000000 13 H 3.056366 1.075862 0.000000 14 C 2.705744 1.389241 2.121181 0.000000 15 H 2.556551 2.127385 3.056401 1.074189 0.000000 16 H 3.756835 2.130126 2.437324 1.075960 1.801388 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 0.976504 -1.206211 0.256813 2 1 0 0.821320 -1.278344 1.317382 3 1 0 1.300877 -2.125699 -0.198175 4 6 0 1.412808 -0.000158 -0.277491 5 1 0 1.805777 -0.000153 -1.278997 6 6 0 0.976689 1.206043 0.256857 7 1 0 0.821579 1.278007 1.317400 8 1 0 1.301288 2.125471 -0.198201 9 1 0 -1.300145 2.125944 0.198541 10 6 0 -0.976749 1.206317 -0.256905 11 1 0 -0.822436 1.278288 -1.317517 12 6 0 -1.412315 0.000142 0.277447 13 1 0 -1.804044 0.000190 1.279459 14 6 0 -0.977072 -1.206107 -0.256892 15 1 0 -0.822683 -1.278263 -1.317477 16 1 0 -1.300724 -2.125597 0.198604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907938 4.0345681 2.4719429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7678785336 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=4687320. SCF Done: E(RHF) = -231.619322088 A.U. after 13 cycles Convg = 0.4498D-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 -0.000018170 0.000110593 -0.000054724 2 1 -0.000051655 0.000057812 -0.000054569 3 1 0.000055188 -0.000036228 -0.000002801 4 6 -0.000044442 -0.000107288 0.000296749 5 1 0.000002750 -0.000013734 0.000016365 6 6 0.000058784 0.000069338 -0.000124170 7 1 0.000028037 0.000066164 -0.000018406 8 1 -0.000031197 -0.000034354 0.000026927 9 1 0.000000452 -0.000034827 0.000007269 10 6 0.000002116 0.000061625 -0.000030314 11 1 0.000005042 -0.000034036 -0.000031981 12 6 -0.000001986 -0.000057461 0.000020197 13 1 0.000000599 -0.000003167 -0.000005239 14 6 -0.000004493 0.000015282 -0.000026296 15 1 -0.000015686 -0.000034965 -0.000033545 16 1 0.000014663 -0.000024754 0.000014538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296749 RMS 0.000061153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064521 RMS 0.000013398 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02415 0.00107 0.00585 0.00709 0.00741 Eigenvalues --- 0.00800 0.00862 0.00941 0.01089 0.01182 Eigenvalues --- 0.01199 0.01204 0.01247 0.01280 0.01464 Eigenvalues --- 0.01517 0.01581 0.01915 0.02035 0.02452 Eigenvalues --- 0.03113 0.03427 0.03563 0.04609 0.05605 Eigenvalues --- 0.05795 0.06212 0.07030 0.18228 0.23010 Eigenvalues --- 0.23584 0.26447 0.26596 0.27566 0.28490 Eigenvalues --- 0.29058 0.31497 0.31618 0.32001 0.33655 Eigenvalues --- 0.39044 0.39094 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R7 1 0.31366 -0.30217 -0.20250 0.18994 0.17205 R26 R9 R6 R24 D106 1 -0.16824 0.15519 0.14856 -0.14526 -0.13429 RFO step: Lambda0=6.336788694D-09 Lambda=-1.38616693D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082911 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 -0.00004 0.00000 -0.00015 -0.00015 2.02996 R2 2.03327 0.00003 0.00000 0.00007 0.00007 2.03334 R3 2.62557 -0.00004 0.00000 -0.00045 -0.00045 2.62512 R4 5.05733 0.00001 0.00000 0.00195 0.00195 5.05927 R5 3.81722 0.00001 0.00000 0.00037 0.00037 3.81760 R6 4.51983 0.00003 0.00000 0.00126 0.00126 4.52109 R7 4.64213 0.00003 0.00000 0.00090 0.00090 4.64303 R8 5.24552 0.00000 0.00000 0.00551 0.00551 5.25103 R9 4.51869 0.00001 0.00000 0.00227 0.00227 4.52096 R10 4.64356 0.00001 0.00000 -0.00098 -0.00098 4.64258 R11 2.03305 -0.00002 0.00000 0.00002 0.00002 2.03307 R12 2.62573 -0.00006 0.00000 -0.00076 -0.00076 2.62497 R13 5.05868 -0.00003 0.00000 -0.00187 -0.00186 5.05681 R14 5.24800 0.00000 0.00000 -0.00190 -0.00190 5.24610 R15 5.44073 -0.00004 0.00000 -0.00099 -0.00099 5.43974 R16 5.05877 -0.00002 0.00000 -0.00056 -0.00056 5.05822 R17 5.24805 0.00000 0.00000 0.00237 0.00237 5.25041 R18 2.03002 -0.00002 0.00000 0.00003 0.00003 2.03005 R19 2.03336 0.00001 0.00000 -0.00006 -0.00006 2.03330 R20 4.64180 0.00002 0.00000 0.00142 0.00142 4.64322 R21 3.81700 0.00001 0.00000 0.00100 0.00100 3.81800 R22 4.51985 0.00002 0.00000 0.00210 0.00210 4.52195 R23 5.05725 0.00000 0.00000 0.00051 0.00051 5.05776 R24 4.51860 0.00002 0.00000 0.00364 0.00364 4.52225 R25 5.24539 0.00001 0.00000 0.00178 0.00178 5.24716 R26 4.64340 -0.00001 0.00000 -0.00132 -0.00132 4.64208 R27 2.03330 0.00000 0.00000 0.00011 0.00011 2.03341 R28 2.02993 0.00000 0.00000 0.00019 0.00019 2.03012 R29 2.62537 0.00001 0.00000 -0.00007 -0.00007 2.62530 R30 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03306 R31 2.62528 0.00001 0.00000 0.00016 0.00017 2.62545 R32 2.02992 0.00000 0.00000 0.00016 0.00016 2.03008 R33 2.03327 0.00001 0.00000 0.00014 0.00014 2.03341 A1 1.98628 0.00001 0.00000 0.00021 0.00021 1.98650 A2 2.07521 -0.00004 0.00000 -0.00089 -0.00089 2.07432 A3 2.14018 0.00001 0.00000 0.00094 0.00094 2.14113 A4 1.43473 0.00002 0.00000 0.00046 0.00046 1.43519 A5 2.07661 0.00003 0.00000 0.00065 0.00065 2.07726 A6 2.28839 -0.00001 0.00000 -0.00116 -0.00116 2.28723 A7 1.49342 0.00000 0.00000 -0.00140 -0.00139 1.49203 A8 1.52039 -0.00002 0.00000 0.00010 0.00011 1.52049 A9 2.22292 0.00000 0.00000 -0.00043 -0.00044 2.22248 A10 0.85953 0.00000 0.00000 -0.00038 -0.00038 0.85915 A11 0.85187 0.00000 0.00000 -0.00039 -0.00039 0.85149 A12 0.76091 0.00000 0.00000 -0.00009 -0.00009 0.76083 A13 2.06314 -0.00002 0.00000 -0.00067 -0.00067 2.06247 A14 2.10261 0.00004 0.00000 0.00128 0.00128 2.10389 A15 1.67896 0.00002 0.00000 0.00120 0.00120 1.68016 A16 1.86593 0.00002 0.00000 0.00067 0.00067 1.86660 A17 2.06308 -0.00002 0.00000 -0.00065 -0.00065 2.06243 A18 1.91050 -0.00001 0.00000 -0.00189 -0.00190 1.90861 A19 1.51614 -0.00001 0.00000 -0.00207 -0.00207 1.51407 A20 2.13867 -0.00001 0.00000 -0.00141 -0.00141 2.13727 A21 1.91055 -0.00001 0.00000 -0.00062 -0.00062 1.90993 A22 1.51619 -0.00001 0.00000 -0.00055 -0.00055 1.51564 A23 1.67890 0.00002 0.00000 0.00068 0.00068 1.67958 A24 1.86594 0.00001 0.00000 0.00085 0.00084 1.86678 A25 0.93485 0.00001 0.00000 0.00024 0.00024 0.93509 A26 1.03765 0.00000 0.00000 -0.00003 -0.00003 1.03762 A27 0.77037 0.00000 0.00000 0.00019 0.00019 0.77056 A28 1.03760 0.00000 0.00000 0.00023 0.00023 1.03783 A29 0.95663 0.00000 0.00000 -0.00007 -0.00007 0.95657 A30 0.77039 0.00000 0.00000 -0.00012 -0.00012 0.77027 A31 2.07503 -0.00003 0.00000 -0.00055 -0.00055 2.07448 A32 2.07653 0.00003 0.00000 0.00105 0.00105 2.07757 A33 2.22296 0.00000 0.00000 -0.00127 -0.00127 2.22170 A34 1.98650 0.00000 0.00000 0.00000 0.00001 1.98651 A35 1.43489 0.00002 0.00000 0.00206 0.00206 1.43695 A36 2.14030 0.00001 0.00000 0.00150 0.00150 2.14180 A37 1.52036 -0.00001 0.00000 -0.00160 -0.00160 1.51876 A38 1.49345 0.00000 0.00000 -0.00054 -0.00054 1.49291 A39 2.28841 -0.00001 0.00000 -0.00135 -0.00135 2.28706 A40 0.76096 0.00000 0.00000 -0.00021 -0.00021 0.76075 A41 0.85195 0.00000 0.00000 -0.00024 -0.00024 0.85170 A42 0.85951 0.00000 0.00000 -0.00024 -0.00024 0.85927 A43 0.85957 -0.00002 0.00000 -0.00033 -0.00033 0.85924 A44 0.85158 0.00000 0.00000 0.00042 0.00042 0.85200 A45 2.28730 0.00000 0.00000 0.00049 0.00049 2.28779 A46 0.76093 0.00000 0.00000 -0.00017 -0.00017 0.76076 A47 1.49245 0.00002 0.00000 0.00103 0.00103 1.49348 A48 2.14125 0.00000 0.00000 0.00029 0.00029 2.14154 A49 1.51960 0.00000 0.00000 -0.00031 -0.00031 1.51929 A50 1.43573 0.00001 0.00000 0.00103 0.00103 1.43676 A51 2.22212 0.00000 0.00000 0.00011 0.00011 2.22223 A52 1.98651 0.00000 0.00000 0.00011 0.00011 1.98662 A53 2.07716 0.00000 0.00000 -0.00033 -0.00033 2.07683 A54 2.07484 -0.00001 0.00000 -0.00018 -0.00018 2.07466 A55 0.93507 -0.00001 0.00000 -0.00011 -0.00011 0.93496 A56 1.03799 -0.00002 0.00000 -0.00032 -0.00032 1.03766 A57 1.67955 -0.00001 0.00000 -0.00043 -0.00044 1.67912 A58 1.90944 0.00000 0.00000 0.00075 0.00075 1.91018 A59 0.77069 -0.00002 0.00000 -0.00060 -0.00060 0.77009 A60 1.03804 -0.00002 0.00000 -0.00059 -0.00059 1.03745 A61 0.95706 -0.00003 0.00000 -0.00064 -0.00064 0.95643 A62 1.86679 -0.00002 0.00000 -0.00048 -0.00049 1.86631 A63 1.51485 0.00001 0.00000 0.00112 0.00112 1.51597 A64 0.77068 -0.00002 0.00000 -0.00030 -0.00030 0.77038 A65 2.13743 -0.00001 0.00000 0.00003 0.00003 2.13746 A66 1.90941 0.00000 0.00000 -0.00055 -0.00055 1.90886 A67 1.67963 -0.00001 0.00000 0.00003 0.00002 1.67965 A68 1.51484 0.00001 0.00000 -0.00042 -0.00042 1.51442 A69 1.86679 -0.00001 0.00000 -0.00071 -0.00071 1.86608 A70 2.06274 0.00000 0.00000 -0.00005 -0.00005 2.06269 A71 2.10328 0.00000 0.00000 -0.00007 -0.00007 2.10321 A72 2.06274 0.00000 0.00000 0.00002 0.00002 2.06276 A73 0.76086 0.00000 0.00000 -0.00005 -0.00005 0.76081 A74 0.85958 -0.00003 0.00000 -0.00045 -0.00045 0.85913 A75 2.14112 0.00000 0.00000 0.00003 0.00003 2.14115 A76 1.49242 0.00002 0.00000 -0.00023 -0.00023 1.49219 A77 0.85153 0.00001 0.00000 0.00023 0.00023 0.85176 A78 2.22205 0.00000 0.00000 0.00093 0.00093 2.22298 A79 1.43560 0.00001 0.00000 -0.00033 -0.00033 1.43527 A80 1.51970 0.00000 0.00000 0.00100 0.00100 1.52070 A81 2.28733 0.00000 0.00000 0.00023 0.00023 2.28756 A82 2.07500 -0.00001 0.00000 -0.00043 -0.00043 2.07457 A83 2.07709 0.00000 0.00000 -0.00060 -0.00060 2.07650 A84 1.98647 0.00001 0.00000 0.00016 0.00016 1.98663 D1 2.87064 0.00000 0.00000 -0.00077 -0.00077 2.86987 D2 -0.62529 0.00000 0.00000 -0.00103 -0.00103 -0.62632 D3 -1.38772 -0.00001 0.00000 -0.00252 -0.00252 -1.39024 D4 -1.74331 -0.00002 0.00000 -0.00309 -0.00309 -1.74640 D5 0.31565 -0.00001 0.00000 -0.00079 -0.00079 0.31486 D6 3.10291 0.00000 0.00000 -0.00105 -0.00105 3.10186 D7 2.34048 -0.00002 0.00000 -0.00254 -0.00254 2.33794 D8 1.98489 -0.00002 0.00000 -0.00311 -0.00311 1.98178 D9 -1.61319 -0.00001 0.00000 -0.00123 -0.00123 -1.61442 D10 1.17407 0.00000 0.00000 -0.00150 -0.00150 1.17257 D11 0.41163 -0.00002 0.00000 -0.00298 -0.00298 0.40865 D12 0.05604 -0.00002 0.00000 -0.00355 -0.00355 0.05249 D13 -2.54987 -0.00001 0.00000 0.00073 0.00073 -2.54915 D14 -3.00880 -0.00001 0.00000 0.00072 0.00072 -3.00808 D15 -2.15554 -0.00001 0.00000 0.00196 0.00196 -2.15358 D16 1.98378 -0.00001 0.00000 0.00196 0.00196 1.98574 D17 -2.07114 0.00000 0.00000 -0.00178 -0.00178 -2.07292 D18 -2.53007 0.00000 0.00000 -0.00178 -0.00178 -2.53185 D19 -1.67681 0.00000 0.00000 -0.00054 -0.00054 -1.67736 D20 2.46251 0.00000 0.00000 -0.00054 -0.00054 2.46197 D21 -3.09947 0.00000 0.00000 -0.00203 -0.00203 -3.10150 D22 2.72479 0.00000 0.00000 -0.00203 -0.00203 2.72275 D23 -2.70514 0.00000 0.00000 -0.00079 -0.00079 -2.70594 D24 1.43418 0.00000 0.00000 -0.00080 -0.00079 1.43339 D25 0.90328 -0.00002 0.00000 0.00063 0.00063 0.90391 D26 0.62529 0.00000 0.00000 -0.00039 -0.00039 0.62490 D27 -3.10292 0.00000 0.00000 0.00053 0.00053 -3.10239 D28 -1.17417 0.00000 0.00000 -0.00196 -0.00196 -1.17613 D29 -2.87062 0.00000 0.00000 -0.00065 -0.00065 -2.87128 D30 -0.31564 0.00000 0.00000 0.00027 0.00027 -0.31538 D31 1.61310 0.00001 0.00000 -0.00223 -0.00222 1.61088 D32 1.38774 0.00001 0.00000 -0.00010 -0.00010 1.38763 D33 -2.34047 0.00001 0.00000 0.00082 0.00082 -2.33965 D34 -0.41172 0.00002 0.00000 -0.00167 -0.00167 -0.41339 D35 1.74328 0.00002 0.00000 -0.00024 -0.00024 1.74304 D36 -1.98492 0.00002 0.00000 0.00068 0.00068 -1.98425 D37 -0.05617 0.00002 0.00000 -0.00181 -0.00181 -0.05799 D38 1.67652 0.00001 0.00000 0.00037 0.00037 1.67688 D39 2.70499 0.00002 0.00000 0.00009 0.00009 2.70508 D40 2.15558 0.00000 0.00000 0.00136 0.00136 2.15694 D41 -2.46226 0.00000 0.00000 -0.00048 -0.00048 -2.46274 D42 -1.43379 0.00001 0.00000 -0.00075 -0.00075 -1.43454 D43 -1.98320 -0.00001 0.00000 0.00052 0.00052 -1.98268 D44 2.07073 0.00000 0.00000 -0.00105 -0.00105 2.06968 D45 3.09920 0.00001 0.00000 -0.00132 -0.00132 3.09788 D46 2.54979 0.00000 0.00000 -0.00005 -0.00005 2.54974 D47 2.52952 0.00001 0.00000 -0.00111 -0.00111 2.52841 D48 -2.72518 0.00001 0.00000 -0.00138 -0.00139 -2.72657 D49 3.00859 0.00000 0.00000 -0.00012 -0.00012 3.00847 D50 2.41945 0.00000 0.00000 0.00024 0.00024 2.41969 D51 -2.41941 0.00000 0.00000 -0.00002 -0.00002 -2.41944 D52 -3.14153 0.00000 0.00000 0.00176 0.00176 -3.13977 D53 3.14144 0.00000 0.00000 -0.00146 -0.00146 3.13998 D54 -1.69742 -0.00001 0.00000 -0.00173 -0.00173 -1.69915 D55 -2.41955 -0.00001 0.00000 0.00006 0.00006 -2.41949 D56 1.69730 0.00001 0.00000 -0.00129 -0.00129 1.69601 D57 -3.14157 0.00000 0.00000 -0.00155 -0.00155 3.14007 D58 2.41949 0.00001 0.00000 0.00023 0.00023 2.41973 D59 2.46227 0.00000 0.00000 -0.00034 -0.00034 2.46193 D60 1.43389 -0.00001 0.00000 -0.00039 -0.00039 1.43350 D61 1.98338 0.00001 0.00000 0.00296 0.00296 1.98635 D62 -1.67659 -0.00001 0.00000 -0.00095 -0.00095 -1.67754 D63 -2.70497 -0.00002 0.00000 -0.00100 -0.00100 -2.70598 D64 -2.15548 -0.00001 0.00000 0.00235 0.00235 -2.15313 D65 -2.07082 0.00000 0.00000 -0.00225 -0.00225 -2.07307 D66 -3.09920 -0.00001 0.00000 -0.00230 -0.00230 -3.10150 D67 -2.54970 0.00000 0.00000 0.00105 0.00105 -2.54865 D68 -2.52965 -0.00001 0.00000 -0.00241 -0.00241 -2.53206 D69 2.72515 -0.00001 0.00000 -0.00246 -0.00246 2.72270 D70 -3.00853 0.00000 0.00000 0.00089 0.00089 -3.00764 D71 -0.90277 0.00000 0.00000 -0.00152 -0.00152 -0.90429 D72 -2.02960 0.00001 0.00000 -0.00071 -0.00071 -2.03031 D73 2.54974 0.00002 0.00000 0.00033 0.00033 2.55007 D74 3.00865 0.00002 0.00000 0.00011 0.00011 3.00875 D75 -1.98386 0.00001 0.00000 0.00163 0.00163 -1.98224 D76 2.15543 0.00002 0.00000 0.00179 0.00179 2.15722 D77 3.09940 0.00000 0.00000 -0.00165 -0.00165 3.09775 D78 -2.72488 0.00000 0.00000 -0.00187 -0.00187 -2.72674 D79 -1.43420 -0.00001 0.00000 -0.00035 -0.00035 -1.43455 D80 2.70509 0.00000 0.00000 -0.00018 -0.00018 2.70491 D81 2.07103 0.00000 0.00000 -0.00158 -0.00158 2.06945 D82 2.52994 0.00000 0.00000 -0.00180 -0.00180 2.52814 D83 -2.46257 0.00000 0.00000 -0.00028 -0.00028 -2.46285 D84 1.67672 0.00000 0.00000 -0.00012 -0.00012 1.67661 D85 2.02924 0.00001 0.00000 0.00142 0.00142 2.03066 D86 -0.41168 0.00000 0.00000 -0.00206 -0.00206 -0.41374 D87 -0.05595 0.00000 0.00000 -0.00251 -0.00251 -0.05846 D88 1.61210 0.00000 0.00000 -0.00146 -0.00147 1.61063 D89 -1.17487 0.00000 0.00000 -0.00115 -0.00115 -1.17603 D90 -2.33917 0.00000 0.00000 -0.00134 -0.00134 -2.34051 D91 -1.98344 0.00000 0.00000 -0.00179 -0.00179 -1.98523 D92 -0.31539 0.00000 0.00000 -0.00075 -0.00075 -0.31614 D93 -3.10237 0.00000 0.00000 -0.00044 -0.00044 -3.10280 D94 1.38820 0.00001 0.00000 -0.00063 -0.00063 1.38757 D95 1.74394 0.00000 0.00000 -0.00109 -0.00109 1.74285 D96 -2.87120 0.00000 0.00000 -0.00004 -0.00004 -2.87125 D97 0.62501 0.00001 0.00000 0.00027 0.00027 0.62528 D98 0.41165 0.00000 0.00000 -0.00256 -0.00256 0.40909 D99 -1.38813 0.00000 0.00000 -0.00237 -0.00237 -1.39050 D100 2.33917 0.00000 0.00000 -0.00083 -0.00083 2.33834 D101 0.05589 0.00000 0.00000 -0.00281 -0.00281 0.05308 D102 -1.74390 0.00000 0.00000 -0.00262 -0.00262 -1.74652 D103 1.98341 0.00000 0.00000 -0.00108 -0.00108 1.98233 D104 1.17483 0.00000 0.00000 -0.00224 -0.00224 1.17259 D105 -0.62495 -0.00001 0.00000 -0.00205 -0.00205 -0.62701 D106 3.10235 0.00000 0.00000 -0.00051 -0.00051 3.10184 D107 -1.61214 0.00000 0.00000 -0.00192 -0.00192 -1.61406 D108 2.87126 0.00000 0.00000 -0.00173 -0.00173 2.86953 D109 0.31537 0.00000 0.00000 -0.00019 -0.00019 0.31519 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004396 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-6.897794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046079 -0.107050 -0.064742 2 1 0 -0.023913 0.026130 1.000948 3 1 0 0.897636 0.081651 -0.545948 4 6 0 -1.220618 0.174212 -0.751110 5 1 0 -1.169863 0.286633 -1.819870 6 6 0 -2.455965 -0.100949 -0.178633 7 1 0 -2.577628 0.031284 0.880489 8 1 0 -3.349336 0.092735 -0.746170 9 1 0 -3.406285 -2.311113 0.320716 10 6 0 -2.461879 -2.121240 -0.158757 11 1 0 -2.482168 -2.252918 -1.224756 12 6 0 -1.288512 -2.402857 0.529658 13 1 0 -1.340916 -2.515485 1.598311 14 6 0 -0.052326 -2.127091 -0.041333 15 1 0 0.071276 -2.260688 -1.100075 16 1 0 0.839800 -2.320712 0.528290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074208 0.000000 3 H 1.075995 1.801450 0.000000 4 C 1.389155 2.126908 2.130178 0.000000 5 H 2.120931 3.055827 2.437098 1.075854 0.000000 6 C 2.412584 2.706001 3.378595 1.389074 2.120834 7 H 2.705796 2.556559 3.756956 2.126974 3.055968 8 H 3.378722 3.757033 4.251704 2.130283 2.437320 9 H 4.037011 4.167237 5.000017 3.478907 4.041285 10 C 3.146726 3.449607 4.035961 2.675950 3.197883 11 H 3.447450 4.023784 4.163421 2.776114 2.919868 12 C 2.677253 2.778724 3.479792 2.878587 3.573194 13 H 3.200454 2.924234 4.044017 3.573334 4.423243 14 C 2.020186 2.392387 2.456747 2.676693 3.199710 15 H 2.392456 3.106911 2.544893 2.778400 2.923590 16 H 2.456984 2.545009 2.632239 3.479487 4.043618 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.075975 1.801480 0.000000 9 H 2.457089 2.546928 2.630584 0.000000 10 C 2.020397 2.393070 2.456485 1.076034 0.000000 11 H 2.392913 3.107852 2.546195 1.801628 1.074293 12 C 2.676454 2.776679 3.478895 2.130032 1.389249 13 H 3.198570 2.920745 4.041429 2.437164 2.121149 14 C 3.146678 3.447533 4.036669 3.378459 2.412419 15 H 3.449707 4.023985 4.167065 3.756944 2.705993 16 H 4.035983 4.163501 4.999783 4.251167 3.378299 11 12 13 14 15 11 H 0.000000 12 C 2.127267 0.000000 13 H 3.056322 1.075849 0.000000 14 C 2.705634 1.389328 2.121260 0.000000 15 H 2.556499 2.127267 3.056222 1.074272 0.000000 16 H 3.756759 2.129897 2.436884 1.076034 1.801611 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 0.977706 1.206120 -0.255701 2 1 0 0.825067 1.279080 -1.316503 3 1 0 1.301298 2.125097 0.200956 4 6 0 1.412101 -0.000818 0.277545 5 1 0 1.803527 -0.001778 1.279666 6 6 0 0.976533 -1.206463 -0.257459 7 1 0 0.822499 -1.277477 -1.318240 8 1 0 1.299422 -2.126605 0.197298 9 1 0 -1.301412 -2.125495 -0.197209 10 6 0 -0.977136 -1.205748 0.257499 11 1 0 -0.822938 -1.276853 1.318288 12 6 0 -1.412433 0.000119 -0.277677 13 1 0 -1.804054 -0.000572 -1.279716 14 6 0 -0.976660 1.206671 0.255773 15 1 0 -0.824013 1.279645 1.316638 16 1 0 -1.300059 2.125670 -0.201066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903981 4.0344630 2.4717656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7654129520 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=4687320. SCF Done: E(RHF) = -231.619321843 A.U. after 13 cycles Convg = 0.7160D-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 0.000013718 -0.000068167 0.000151465 2 1 0.000032403 -0.000056534 0.000055536 3 1 -0.000025062 0.000032539 -0.000008057 4 6 0.000008591 0.000127506 -0.000365215 5 1 -0.000000941 -0.000010031 -0.000024585 6 6 -0.000034597 -0.000028146 0.000103020 7 1 -0.000031573 -0.000072220 0.000008053 8 1 0.000028883 0.000052617 -0.000028037 9 1 0.000010338 0.000014105 -0.000032591 10 6 -0.000004124 -0.000117480 0.000085940 11 1 -0.000016678 0.000062697 0.000031064 12 6 -0.000010450 0.000056322 0.000033573 13 1 -0.000001012 0.000004642 0.000005208 14 6 0.000009784 -0.000063913 0.000031063 15 1 0.000012461 0.000063445 0.000007549 16 1 0.000008260 0.000002620 -0.000053986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365215 RMS 0.000072905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071756 RMS 0.000014829 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02418 -0.00029 0.00580 0.00705 0.00746 Eigenvalues --- 0.00799 0.00909 0.00942 0.01090 0.01182 Eigenvalues --- 0.01199 0.01217 0.01252 0.01357 0.01473 Eigenvalues --- 0.01536 0.01581 0.01914 0.02036 0.02512 Eigenvalues --- 0.03112 0.03430 0.03636 0.04610 0.05616 Eigenvalues --- 0.05818 0.06263 0.07203 0.18232 0.23029 Eigenvalues --- 0.23599 0.26449 0.26597 0.27585 0.28495 Eigenvalues --- 0.29093 0.31497 0.31625 0.32004 0.33656 Eigenvalues --- 0.39049 0.39096 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R7 1 0.31488 -0.30108 -0.20194 0.19237 0.17324 R26 R9 R24 R6 R22 1 -0.16507 0.15450 -0.14839 0.14833 -0.13391 RFO step: Lambda0=1.628216820D-08 Lambda=-2.92169754D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03347646 RMS(Int)= 0.00161334 Iteration 2 RMS(Cart)= 0.00082257 RMS(Int)= 0.00088582 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00088582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00004 0.00000 -0.00061 -0.00006 2.02989 R2 2.03334 0.00000 0.00000 -0.00103 -0.00028 2.03306 R3 2.62512 0.00007 0.00000 -0.00932 -0.00723 2.61789 R4 5.05927 0.00000 0.00000 -0.02647 -0.02843 5.03085 R5 3.81760 -0.00001 0.00000 0.01520 0.01459 3.83219 R6 4.52109 -0.00002 0.00000 0.03600 0.03629 4.55738 R7 4.64303 -0.00002 0.00000 0.01062 0.01123 4.65425 R8 5.25103 0.00000 0.00000 -0.10855 -0.10938 5.14164 R9 4.52096 -0.00001 0.00000 0.02672 0.02697 4.54792 R10 4.64258 0.00000 0.00000 0.01160 0.01221 4.65479 R11 2.03307 0.00002 0.00000 -0.00018 -0.00018 2.03289 R12 2.62497 0.00005 0.00000 -0.00628 -0.00474 2.62023 R13 5.05681 0.00004 0.00000 0.02904 0.02815 5.08496 R14 5.24610 0.00000 0.00000 0.09213 0.09135 5.33744 R15 5.43974 0.00005 0.00000 -0.01017 -0.01027 5.42947 R16 5.05822 0.00004 0.00000 -0.04720 -0.04897 5.00925 R17 5.25041 0.00000 0.00000 -0.11793 -0.11861 5.13180 R18 2.03005 0.00002 0.00000 -0.00138 -0.00135 2.02870 R19 2.03330 -0.00001 0.00000 -0.00109 -0.00094 2.03236 R20 4.64322 -0.00001 0.00000 0.01449 0.01505 4.65827 R21 3.81800 0.00000 0.00000 0.02201 0.02217 3.84017 R22 4.52195 -0.00002 0.00000 0.02384 0.02460 4.54655 R23 5.05776 0.00000 0.00000 0.04460 0.04389 5.10165 R24 4.52225 -0.00002 0.00000 0.01073 0.01136 4.53360 R25 5.24716 0.00000 0.00000 0.09365 0.09296 5.34012 R26 4.64208 0.00002 0.00000 0.00634 0.00698 4.64906 R27 2.03341 -0.00002 0.00000 -0.00074 -0.00053 2.03288 R28 2.03012 0.00000 0.00000 0.00233 0.00237 2.03249 R29 2.62530 -0.00002 0.00000 -0.00014 0.00123 2.62653 R30 2.03306 0.00000 0.00000 -0.00055 -0.00055 2.03251 R31 2.62545 0.00000 0.00000 -0.00258 -0.00037 2.62507 R32 2.03008 0.00001 0.00000 0.00375 0.00418 2.03426 R33 2.03341 -0.00001 0.00000 -0.00099 -0.00022 2.03319 A1 1.98650 -0.00001 0.00000 0.00184 0.00134 1.98784 A2 2.07432 0.00004 0.00000 -0.01226 -0.01167 2.06266 A3 2.14113 -0.00001 0.00000 0.01266 0.00934 2.15047 A4 1.43519 -0.00001 0.00000 0.04871 0.04992 1.48511 A5 2.07726 -0.00003 0.00000 0.02238 0.02232 2.09958 A6 2.28723 0.00001 0.00000 0.00658 0.00451 2.29174 A7 1.49203 0.00000 0.00000 0.04306 0.04439 1.53642 A8 1.52049 0.00001 0.00000 -0.04011 -0.03829 1.48221 A9 2.22248 0.00000 0.00000 -0.02703 -0.03049 2.19199 A10 0.85915 0.00001 0.00000 -0.00245 -0.00156 0.85759 A11 0.85149 0.00000 0.00000 0.00571 0.00639 0.85787 A12 0.76083 0.00000 0.00000 -0.00289 -0.00285 0.75797 A13 2.06247 0.00002 0.00000 -0.00401 -0.00322 2.05925 A14 2.10389 -0.00004 0.00000 0.00602 0.00465 2.10854 A15 1.68016 -0.00003 0.00000 -0.00617 -0.00756 1.67260 A16 1.86660 -0.00002 0.00000 0.00521 0.00367 1.87026 A17 2.06243 0.00002 0.00000 0.00183 0.00209 2.06452 A18 1.90861 0.00001 0.00000 0.02283 0.02266 1.93127 A19 1.51407 0.00001 0.00000 0.02749 0.02765 1.54172 A20 2.13727 0.00001 0.00000 -0.00464 -0.00511 2.13216 A21 1.90993 0.00001 0.00000 -0.03642 -0.03679 1.87314 A22 1.51564 0.00001 0.00000 -0.04365 -0.04320 1.47244 A23 1.67958 -0.00002 0.00000 0.02209 0.02134 1.70092 A24 1.86678 -0.00001 0.00000 0.00101 -0.00086 1.86593 A25 0.93509 -0.00001 0.00000 -0.00083 -0.00038 0.93471 A26 1.03762 0.00000 0.00000 -0.00250 -0.00211 1.03552 A27 0.77056 0.00000 0.00000 -0.00813 -0.00790 0.76266 A28 1.03783 0.00000 0.00000 -0.01133 -0.01102 1.02681 A29 0.95657 0.00001 0.00000 -0.01551 -0.01509 0.94148 A30 0.77027 0.00000 0.00000 0.00610 0.00666 0.77693 A31 2.07448 0.00003 0.00000 -0.01149 -0.01095 2.06353 A32 2.07757 -0.00003 0.00000 0.01192 0.01159 2.08916 A33 2.22170 0.00000 0.00000 0.00472 0.00248 2.22417 A34 1.98651 0.00000 0.00000 0.00196 0.00206 1.98857 A35 1.43695 -0.00002 0.00000 -0.02331 -0.02283 1.41412 A36 2.14180 -0.00001 0.00000 -0.01055 -0.01104 2.13076 A37 1.51876 0.00002 0.00000 0.01289 0.01371 1.53246 A38 1.49291 0.00000 0.00000 -0.02467 -0.02424 1.46868 A39 2.28706 0.00001 0.00000 -0.01614 -0.01652 2.27054 A40 0.76075 0.00000 0.00000 -0.00223 -0.00228 0.75847 A41 0.85170 -0.00001 0.00000 -0.00538 -0.00508 0.84663 A42 0.85927 0.00000 0.00000 -0.01027 -0.00980 0.84947 A43 0.85924 0.00002 0.00000 -0.00895 -0.00839 0.85085 A44 0.85200 0.00000 0.00000 -0.00210 -0.00181 0.85019 A45 2.28779 0.00000 0.00000 -0.01028 -0.01090 2.27689 A46 0.76076 0.00000 0.00000 -0.00143 -0.00148 0.75928 A47 1.49348 -0.00001 0.00000 -0.02202 -0.02159 1.47189 A48 2.14154 -0.00001 0.00000 -0.00316 -0.00360 2.13794 A49 1.51929 0.00000 0.00000 0.01676 0.01754 1.53682 A50 1.43676 -0.00002 0.00000 -0.01659 -0.01612 1.42064 A51 2.22223 0.00000 0.00000 0.01191 0.00993 2.23216 A52 1.98662 -0.00001 0.00000 0.00280 0.00285 1.98948 A53 2.07683 0.00000 0.00000 0.00344 0.00320 2.08003 A54 2.07466 0.00001 0.00000 -0.01332 -0.01294 2.06172 A55 0.93496 0.00001 0.00000 -0.00307 -0.00260 0.93236 A56 1.03766 0.00002 0.00000 -0.01134 -0.01096 1.02670 A57 1.67912 0.00001 0.00000 0.01408 0.01336 1.69248 A58 1.91018 0.00000 0.00000 -0.03701 -0.03732 1.87287 A59 0.77009 0.00002 0.00000 0.00353 0.00403 0.77412 A60 1.03745 0.00002 0.00000 -0.00347 -0.00305 1.03440 A61 0.95643 0.00002 0.00000 -0.01283 -0.01237 0.94406 A62 1.86631 0.00002 0.00000 -0.00509 -0.00659 1.85971 A63 1.51597 -0.00001 0.00000 -0.04250 -0.04203 1.47394 A64 0.77038 0.00002 0.00000 -0.00954 -0.00922 0.76115 A65 2.13746 0.00001 0.00000 -0.00733 -0.00777 2.12969 A66 1.90886 0.00000 0.00000 0.02236 0.02220 1.93105 A67 1.67965 0.00001 0.00000 -0.01596 -0.01738 1.66227 A68 1.51442 0.00000 0.00000 0.02803 0.02822 1.54264 A69 1.86608 0.00001 0.00000 -0.00165 -0.00346 1.86262 A70 2.06269 0.00000 0.00000 0.00626 0.00662 2.06931 A71 2.10321 0.00000 0.00000 -0.00736 -0.00867 2.09454 A72 2.06276 0.00000 0.00000 0.00078 0.00143 2.06419 A73 0.76081 0.00000 0.00000 -0.00308 -0.00302 0.75778 A74 0.85913 0.00003 0.00000 -0.00150 -0.00075 0.85838 A75 2.14115 0.00000 0.00000 0.01689 0.01369 2.15484 A76 1.49219 -0.00001 0.00000 0.04207 0.04335 1.53554 A77 0.85176 0.00000 0.00000 0.00830 0.00888 0.86065 A78 2.22298 0.00000 0.00000 -0.01879 -0.02270 2.20028 A79 1.43527 -0.00002 0.00000 0.05290 0.05416 1.48943 A80 1.52070 0.00000 0.00000 -0.04060 -0.03877 1.48193 A81 2.28756 0.00001 0.00000 0.00783 0.00587 2.29343 A82 2.07457 0.00002 0.00000 -0.01231 -0.01140 2.06317 A83 2.07650 0.00000 0.00000 0.01592 0.01580 2.09230 A84 1.98663 -0.00001 0.00000 0.00175 0.00129 1.98792 D1 2.86987 0.00001 0.00000 0.05059 0.05061 2.92047 D2 -0.62632 0.00000 0.00000 0.06299 0.06221 -0.56411 D3 -1.39024 0.00001 0.00000 0.07238 0.07158 -1.31866 D4 -1.74640 0.00002 0.00000 0.08481 0.08447 -1.66194 D5 0.31486 0.00001 0.00000 0.02811 0.02775 0.34261 D6 3.10186 0.00000 0.00000 0.04051 0.03935 3.14121 D7 2.33794 0.00001 0.00000 0.04990 0.04872 2.38666 D8 1.98178 0.00002 0.00000 0.06233 0.06161 2.04339 D9 -1.61442 0.00002 0.00000 0.09050 0.08975 -1.52468 D10 1.17257 0.00002 0.00000 0.10290 0.10135 1.27392 D11 0.40865 0.00003 0.00000 0.11229 0.11072 0.51938 D12 0.05249 0.00004 0.00000 0.12472 0.12361 0.17610 D13 -2.54915 0.00001 0.00000 -0.04412 -0.04448 -2.59363 D14 -3.00808 0.00002 0.00000 -0.04081 -0.04102 -3.04910 D15 -2.15358 0.00001 0.00000 -0.09638 -0.09707 -2.25065 D16 1.98574 0.00001 0.00000 -0.09708 -0.09757 1.88817 D17 -2.07292 0.00001 0.00000 0.08760 0.08742 -1.98550 D18 -2.53185 0.00001 0.00000 0.09091 0.09088 -2.44097 D19 -1.67736 0.00000 0.00000 0.03533 0.03484 -1.64252 D20 2.46197 0.00000 0.00000 0.03464 0.03433 2.49630 D21 -3.10150 0.00001 0.00000 0.09318 0.09376 -3.00775 D22 2.72275 0.00001 0.00000 0.09649 0.09722 2.81997 D23 -2.70594 0.00000 0.00000 0.04091 0.04117 -2.66476 D24 1.43339 0.00000 0.00000 0.04022 0.04067 1.47405 D25 0.90391 0.00001 0.00000 -0.07018 -0.07023 0.83368 D26 0.62490 0.00000 0.00000 0.01403 0.01423 0.63913 D27 -3.10239 0.00000 0.00000 0.01903 0.01982 -3.08257 D28 -1.17613 -0.00001 0.00000 0.05504 0.05534 -1.12078 D29 -2.87128 -0.00001 0.00000 0.02527 0.02481 -2.84647 D30 -0.31538 -0.00001 0.00000 0.03027 0.03041 -0.28497 D31 1.61088 -0.00001 0.00000 0.06628 0.06593 1.67681 D32 1.38763 -0.00001 0.00000 0.05383 0.05424 1.44187 D33 -2.33965 -0.00001 0.00000 0.05883 0.05983 -2.27982 D34 -0.41339 -0.00002 0.00000 0.09484 0.09536 -0.31804 D35 1.74304 -0.00002 0.00000 0.07598 0.07581 1.81885 D36 -1.98425 -0.00002 0.00000 0.08098 0.08140 -1.90284 D37 -0.05799 -0.00002 0.00000 0.11699 0.11693 0.05894 D38 1.67688 -0.00002 0.00000 0.00894 0.00874 1.68562 D39 2.70508 -0.00002 0.00000 0.01241 0.01172 2.71681 D40 2.15694 0.00000 0.00000 -0.06963 -0.06977 2.08717 D41 -2.46274 0.00000 0.00000 0.00959 0.00951 -2.45323 D42 -1.43454 -0.00001 0.00000 0.01306 0.01249 -1.42205 D43 -1.98268 0.00001 0.00000 -0.06898 -0.06900 -2.05168 D44 2.06968 0.00000 0.00000 0.07142 0.07199 2.14167 D45 3.09788 -0.00001 0.00000 0.07489 0.07497 -3.11033 D46 2.54974 0.00001 0.00000 -0.00715 -0.00652 2.54322 D47 2.52841 0.00000 0.00000 0.08303 0.08357 2.61198 D48 -2.72657 -0.00001 0.00000 0.08650 0.08655 -2.64002 D49 3.00847 0.00001 0.00000 0.00446 0.00505 3.01353 D50 2.41969 0.00000 0.00000 0.00124 0.00144 2.42113 D51 -2.41944 0.00000 0.00000 -0.01511 -0.01496 -2.43440 D52 -3.13977 0.00000 0.00000 -0.08366 -0.08351 3.05990 D53 3.13998 0.00000 0.00000 0.06525 0.06554 -3.07767 D54 -1.69915 0.00001 0.00000 0.04890 0.04913 -1.65002 D55 -2.41949 0.00001 0.00000 -0.01965 -0.01942 -2.43890 D56 1.69601 -0.00001 0.00000 0.08974 0.09009 1.78610 D57 3.14007 0.00000 0.00000 0.07340 0.07369 -3.06943 D58 2.41973 -0.00001 0.00000 0.00484 0.00514 2.42487 D59 2.46193 0.00000 0.00000 0.02876 0.02857 2.49050 D60 1.43350 0.00001 0.00000 0.03634 0.03675 1.47025 D61 1.98635 -0.00001 0.00000 -0.09834 -0.09875 1.88760 D62 -1.67754 0.00002 0.00000 0.02862 0.02784 -1.64970 D63 -2.70598 0.00003 0.00000 0.03620 0.03602 -2.66995 D64 -2.15313 0.00000 0.00000 -0.09848 -0.09947 -2.25260 D65 -2.07307 0.00001 0.00000 0.08241 0.08219 -1.99088 D66 -3.10150 0.00002 0.00000 0.08998 0.09037 -3.01113 D67 -2.54865 0.00000 0.00000 -0.04469 -0.04512 -2.59378 D68 -2.53206 0.00001 0.00000 0.08393 0.08399 -2.44807 D69 2.72270 0.00002 0.00000 0.09150 0.09217 2.81487 D70 -3.00764 0.00000 0.00000 -0.04318 -0.04332 -3.05096 D71 -0.90429 0.00001 0.00000 0.06699 0.06706 -0.83723 D72 -2.03031 -0.00001 0.00000 0.05358 0.05381 -1.97650 D73 2.55007 -0.00001 0.00000 -0.00535 -0.00460 2.54547 D74 3.00875 -0.00001 0.00000 0.00406 0.00467 3.01343 D75 -1.98224 -0.00001 0.00000 -0.06811 -0.06809 -2.05033 D76 2.15722 -0.00001 0.00000 -0.06916 -0.06891 2.08832 D77 3.09775 0.00000 0.00000 0.07166 0.07185 -3.11358 D78 -2.72674 0.00000 0.00000 0.08107 0.08112 -2.64562 D79 -1.43455 0.00000 0.00000 0.00890 0.00836 -1.42619 D80 2.70491 0.00000 0.00000 0.00785 0.00754 2.71245 D81 2.06945 0.00000 0.00000 0.06708 0.06767 2.13712 D82 2.52814 0.00000 0.00000 0.07649 0.07695 2.60508 D83 -2.46285 0.00000 0.00000 0.00432 0.00418 -2.45867 D84 1.67661 0.00000 0.00000 0.00327 0.00336 1.67997 D85 2.03066 -0.00001 0.00000 -0.04969 -0.04982 1.98083 D86 -0.41374 0.00000 0.00000 0.08926 0.09003 -0.32370 D87 -0.05846 0.00001 0.00000 0.10771 0.10785 0.04940 D88 1.61063 0.00001 0.00000 0.05650 0.05652 1.66716 D89 -1.17603 0.00000 0.00000 0.05726 0.05811 -1.11792 D90 -2.34051 0.00000 0.00000 0.04968 0.05052 -2.29000 D91 -1.98523 0.00000 0.00000 0.06813 0.06834 -1.91690 D92 -0.31614 0.00000 0.00000 0.01691 0.01700 -0.29914 D93 -3.10280 0.00000 0.00000 0.01768 0.01859 -3.08421 D94 1.38757 -0.00001 0.00000 0.06173 0.06201 1.44958 D95 1.74285 -0.00001 0.00000 0.08018 0.07983 1.82268 D96 -2.87125 -0.00001 0.00000 0.02897 0.02850 -2.84274 D97 0.62528 -0.00001 0.00000 0.02973 0.03009 0.65536 D98 0.40909 0.00001 0.00000 0.11788 0.11652 0.52561 D99 -1.39050 0.00002 0.00000 0.06577 0.06507 -1.32543 D100 2.33834 0.00001 0.00000 0.05541 0.05420 2.39255 D101 0.05308 0.00001 0.00000 0.13385 0.13288 0.18595 D102 -1.74652 0.00002 0.00000 0.08174 0.08143 -1.66509 D103 1.98233 0.00001 0.00000 0.07138 0.07056 2.05289 D104 1.17259 0.00001 0.00000 0.10149 0.10016 1.27275 D105 -0.62701 0.00002 0.00000 0.04938 0.04871 -0.57830 D106 3.10184 0.00001 0.00000 0.03902 0.03784 3.13968 D107 -1.61406 0.00000 0.00000 0.10117 0.10070 -1.51336 D108 2.86953 0.00001 0.00000 0.04906 0.04926 2.91878 D109 0.31519 0.00000 0.00000 0.03870 0.03839 0.35358 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.189228 0.001800 NO RMS Displacement 0.033574 0.001200 NO Predicted change in Energy=-9.308822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053075 -0.101399 -0.024657 2 1 0 -0.092404 -0.002524 1.044233 3 1 0 0.915062 0.104953 -0.446059 4 6 0 -1.202572 0.168054 -0.749356 5 1 0 -1.113772 0.272562 -1.816340 6 6 0 -2.455664 -0.094113 -0.216817 7 1 0 -2.606235 0.072251 0.833014 8 1 0 -3.334028 0.070700 -0.815118 9 1 0 -3.396496 -2.290377 0.389602 10 6 0 -2.464929 -2.124008 -0.122010 11 1 0 -2.511513 -2.297017 -1.182528 12 6 0 -1.272015 -2.400959 0.535311 13 1 0 -1.286471 -2.503030 1.605917 14 6 0 -0.058437 -2.128451 -0.083277 15 1 0 0.002028 -2.232076 -1.153053 16 1 0 0.863744 -2.342024 0.428154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074174 0.000000 3 H 1.075848 1.802085 0.000000 4 C 1.385329 2.116254 2.140174 0.000000 5 H 2.115432 3.049876 2.453962 1.075761 0.000000 6 C 2.410273 2.680231 3.384372 1.386568 2.119811 7 H 2.698959 2.523796 3.746548 2.117390 3.047399 8 H 3.379216 3.737736 4.265224 2.134691 2.443917 9 H 4.017674 4.071834 5.002546 3.486317 4.079909 10 C 3.149201 3.389644 4.061725 2.690846 3.231087 11 H 3.493611 4.009395 4.248912 2.824453 2.993013 12 C 2.662209 2.720840 3.467850 2.873154 3.564128 13 H 3.154025 2.827334 3.982327 3.562168 4.409714 14 C 2.027907 2.406657 2.463210 2.650781 3.143581 15 H 2.411659 3.131755 2.606756 2.715632 2.821023 16 H 2.462925 2.601352 2.598958 3.457844 3.972957 6 7 8 9 10 6 C 0.000000 7 H 1.073542 0.000000 8 H 1.075476 1.801672 0.000000 9 H 2.465052 2.530442 2.651402 0.000000 10 C 2.032128 2.399080 2.460177 1.075752 0.000000 11 H 2.405930 3.112042 2.533299 1.804115 1.075547 12 C 2.699677 2.825869 3.490652 2.132341 1.389898 13 H 3.239175 2.995201 4.083869 2.444760 2.125595 14 C 3.146913 3.489118 4.012648 3.375273 2.406807 15 H 3.389347 4.007171 4.067708 3.732713 2.675931 16 H 4.060489 4.246574 4.998825 4.260728 3.380869 11 12 13 14 15 11 H 0.000000 12 C 2.120879 0.000000 13 H 3.052637 1.075558 0.000000 14 C 2.693389 1.389130 2.121734 0.000000 15 H 2.514552 2.121857 3.057051 1.076483 0.000000 16 H 3.740145 2.139258 2.456924 1.075916 1.804123 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 -0.988372 -1.186484 -0.292235 2 1 0 -0.804616 -1.200740 -1.350479 3 1 0 -1.324298 -2.128413 0.104466 4 6 0 -1.404759 0.002737 0.283535 5 1 0 -1.785701 -0.029429 1.289075 6 6 0 -0.978063 1.222648 -0.218779 7 1 0 -0.861286 1.321473 -1.281365 8 1 0 -1.268171 2.133037 0.274858 9 1 0 1.325813 2.097701 -0.272801 10 6 0 1.006032 1.196328 0.219651 11 1 0 0.898414 1.294822 1.285257 12 6 0 1.410911 -0.032893 -0.287208 13 1 0 1.788361 -0.075113 -1.293476 14 6 0 0.952955 -1.208759 0.293564 15 1 0 0.772962 -1.215634 1.354870 16 1 0 1.266297 -2.159169 -0.101572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974188 4.0253106 2.4762409 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8094851245 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=4687320. SCF Done: E(RHF) = -231.618701356 A.U. after 14 cycles Convg = 0.5135D-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 0.000434334 -0.002262672 0.002100804 2 1 0.001314668 0.000128567 0.000259071 3 1 -0.001023297 -0.000027388 -0.001331528 4 6 -0.000456132 0.003748350 -0.005626529 5 1 -0.000110979 0.000083009 -0.000335365 6 6 0.000001583 -0.002186615 0.002633811 7 1 -0.000961089 -0.000895273 0.000848125 8 1 0.000587284 0.000947653 -0.000521030 9 1 0.000006341 -0.000291142 -0.000076585 10 6 0.001280182 -0.000916033 -0.000808604 11 1 -0.000804485 0.001654132 0.000539219 12 6 -0.000278935 0.000111687 0.000085647 13 1 -0.000090048 -0.000245743 0.000126789 14 6 -0.000290776 -0.000404311 -0.000338953 15 1 0.001014899 0.000305227 0.001660265 16 1 -0.000623549 0.000250550 0.000784864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005626529 RMS 0.001357605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001003908 RMS 0.000306630 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02419 0.00150 0.00582 0.00734 0.00746 Eigenvalues --- 0.00800 0.00911 0.00943 0.01093 0.01184 Eigenvalues --- 0.01200 0.01218 0.01253 0.01365 0.01474 Eigenvalues --- 0.01539 0.01583 0.01916 0.02038 0.02528 Eigenvalues --- 0.03112 0.03432 0.03649 0.04610 0.05623 Eigenvalues --- 0.05830 0.06316 0.07334 0.18269 0.23086 Eigenvalues --- 0.23573 0.26487 0.26560 0.27632 0.28484 Eigenvalues --- 0.29114 0.31468 0.31631 0.32050 0.33661 Eigenvalues --- 0.39051 0.39097 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R7 1 0.31348 -0.30184 -0.20297 0.19316 0.17367 R26 R9 R24 R6 R22 1 -0.16609 0.15159 -0.14918 0.14509 -0.13456 RFO step: Lambda0=1.231978850D-06 Lambda=-9.26181261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02104128 RMS(Int)= 0.00066106 Iteration 2 RMS(Cart)= 0.00033365 RMS(Int)= 0.00036831 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00036831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 0.00035 0.00000 -0.00001 0.00023 2.03013 R2 2.03306 -0.00028 0.00000 -0.00062 -0.00032 2.03274 R3 2.61789 0.00100 0.00000 0.00574 0.00662 2.62452 R4 5.03085 -0.00013 0.00000 0.01530 0.01445 5.04530 R5 3.83219 -0.00020 0.00000 -0.01223 -0.01248 3.81970 R6 4.55738 -0.00063 0.00000 -0.03158 -0.03150 4.52587 R7 4.65425 -0.00030 0.00000 -0.00852 -0.00826 4.64599 R8 5.14164 0.00037 0.00000 0.06742 0.06705 5.20869 R9 4.54792 -0.00010 0.00000 -0.02032 -0.02026 4.52767 R10 4.65479 -0.00013 0.00000 -0.01039 -0.01013 4.64466 R11 2.03289 0.00033 0.00000 0.00005 0.00005 2.03295 R12 2.62023 0.00089 0.00000 0.00614 0.00672 2.62696 R13 5.08496 0.00045 0.00000 -0.01107 -0.01137 5.07359 R14 5.33744 -0.00010 0.00000 -0.05537 -0.05568 5.28176 R15 5.42947 0.00100 0.00000 0.01297 0.01296 5.44243 R16 5.00925 0.00066 0.00000 0.03747 0.03673 5.04599 R17 5.13180 0.00027 0.00000 0.07668 0.07643 5.20823 R18 2.02870 0.00060 0.00000 0.00149 0.00150 2.03020 R19 2.03236 -0.00004 0.00000 0.00087 0.00091 2.03326 R20 4.65827 -0.00015 0.00000 -0.00896 -0.00877 4.64950 R21 3.84017 -0.00019 0.00000 -0.02025 -0.02016 3.82000 R22 4.54655 -0.00074 0.00000 -0.03382 -0.03347 4.51308 R23 5.10165 -0.00010 0.00000 -0.02970 -0.02987 5.07178 R24 4.53360 -0.00017 0.00000 -0.01693 -0.01670 4.51690 R25 5.34012 0.00013 0.00000 -0.05728 -0.05757 5.28255 R26 4.64906 0.00017 0.00000 -0.00232 -0.00205 4.64701 R27 2.03288 0.00013 0.00000 0.00022 0.00029 2.03316 R28 2.03249 -0.00005 0.00000 -0.00289 -0.00286 2.02963 R29 2.62653 -0.00044 0.00000 -0.00047 0.00000 2.62653 R30 2.03251 0.00015 0.00000 0.00057 0.00057 2.03308 R31 2.62507 -0.00063 0.00000 -0.00187 -0.00097 2.62411 R32 2.03426 -0.00044 0.00000 -0.00467 -0.00452 2.02974 R33 2.03319 -0.00010 0.00000 -0.00055 -0.00024 2.03295 A1 1.98784 -0.00012 0.00000 -0.00162 -0.00190 1.98594 A2 2.06266 0.00072 0.00000 0.01019 0.01035 2.07301 A3 2.15047 -0.00011 0.00000 -0.00338 -0.00492 2.14555 A4 1.48511 -0.00033 0.00000 -0.03388 -0.03337 1.45174 A5 2.09958 -0.00066 0.00000 -0.01821 -0.01815 2.08142 A6 2.29174 -0.00001 0.00000 -0.00054 -0.00141 2.29032 A7 1.53642 -0.00017 0.00000 -0.03024 -0.02968 1.50674 A8 1.48221 0.00031 0.00000 0.02459 0.02535 1.50755 A9 2.19199 0.00009 0.00000 0.02474 0.02340 2.21539 A10 0.85759 -0.00004 0.00000 0.00205 0.00241 0.86000 A11 0.85787 -0.00019 0.00000 -0.00467 -0.00438 0.85350 A12 0.75797 -0.00007 0.00000 0.00196 0.00195 0.75992 A13 2.05925 0.00039 0.00000 0.00329 0.00364 2.06289 A14 2.10854 -0.00089 0.00000 -0.00675 -0.00732 2.10122 A15 1.67260 -0.00060 0.00000 0.00142 0.00087 1.67347 A16 1.87026 -0.00027 0.00000 -0.00193 -0.00245 1.86781 A17 2.06452 0.00039 0.00000 0.00000 0.00007 2.06459 A18 1.93127 0.00014 0.00000 -0.01096 -0.01102 1.92024 A19 1.54172 0.00015 0.00000 -0.01389 -0.01387 1.52785 A20 2.13216 0.00011 0.00000 0.00539 0.00520 2.13736 A21 1.87314 0.00028 0.00000 0.02542 0.02522 1.89836 A22 1.47244 0.00038 0.00000 0.02938 0.02955 1.50199 A23 1.70092 -0.00063 0.00000 -0.01706 -0.01729 1.68363 A24 1.86593 -0.00036 0.00000 -0.00100 -0.00180 1.86413 A25 0.93471 -0.00035 0.00000 -0.00052 -0.00036 0.93434 A26 1.03552 -0.00021 0.00000 0.00250 0.00262 1.03814 A27 0.76266 0.00002 0.00000 0.00596 0.00600 0.76866 A28 1.02681 -0.00002 0.00000 0.00967 0.00974 1.03655 A29 0.94148 0.00018 0.00000 0.01486 0.01500 0.95648 A30 0.77693 -0.00020 0.00000 -0.00474 -0.00450 0.77242 A31 2.06353 0.00092 0.00000 0.01160 0.01179 2.07532 A32 2.08916 -0.00072 0.00000 -0.01399 -0.01419 2.07497 A33 2.22417 0.00008 0.00000 0.00361 0.00284 2.22701 A34 1.98857 -0.00020 0.00000 -0.00326 -0.00315 1.98542 A35 1.41412 -0.00041 0.00000 0.00817 0.00826 1.42238 A36 2.13076 -0.00020 0.00000 0.00540 0.00538 2.13614 A37 1.53246 0.00031 0.00000 -0.00099 -0.00064 1.53182 A38 1.46868 -0.00015 0.00000 0.01374 0.01386 1.48254 A39 2.27054 0.00010 0.00000 0.01537 0.01538 2.28592 A40 0.75847 -0.00001 0.00000 0.00199 0.00198 0.76045 A41 0.84663 -0.00012 0.00000 0.00230 0.00238 0.84900 A42 0.84947 0.00017 0.00000 0.00940 0.00957 0.85904 A43 0.85085 0.00050 0.00000 0.00717 0.00739 0.85823 A44 0.85019 -0.00008 0.00000 -0.00080 -0.00074 0.84945 A45 2.27689 0.00013 0.00000 0.01045 0.01032 2.28720 A46 0.75928 0.00006 0.00000 0.00119 0.00118 0.76046 A47 1.47189 -0.00034 0.00000 0.01225 0.01233 1.48422 A48 2.13794 -0.00025 0.00000 -0.00428 -0.00424 2.13369 A49 1.53682 0.00012 0.00000 -0.00408 -0.00378 1.53305 A50 1.42064 -0.00057 0.00000 -0.00055 -0.00042 1.42022 A51 2.23216 0.00014 0.00000 -0.00485 -0.00548 2.22668 A52 1.98948 -0.00038 0.00000 -0.00395 -0.00385 1.98563 A53 2.08003 -0.00030 0.00000 -0.00629 -0.00643 2.07360 A54 2.06172 0.00077 0.00000 0.01544 0.01554 2.07726 A55 0.93236 0.00013 0.00000 0.00191 0.00208 0.93444 A56 1.02670 0.00037 0.00000 0.00890 0.00904 1.03574 A57 1.69248 -0.00002 0.00000 -0.00783 -0.00805 1.68443 A58 1.87287 0.00009 0.00000 0.02549 0.02535 1.89821 A59 0.77412 0.00030 0.00000 -0.00202 -0.00181 0.77230 A60 1.03440 0.00027 0.00000 0.00316 0.00332 1.03772 A61 0.94406 0.00048 0.00000 0.01073 0.01092 0.95498 A62 1.85971 0.00019 0.00000 0.00512 0.00461 1.86432 A63 1.47394 0.00002 0.00000 0.02770 0.02787 1.50182 A64 0.76115 0.00038 0.00000 0.00708 0.00717 0.76833 A65 2.12969 0.00023 0.00000 0.00794 0.00778 2.13747 A66 1.93105 0.00001 0.00000 -0.01079 -0.01082 1.92023 A67 1.66227 0.00006 0.00000 0.01221 0.01161 1.67388 A68 1.54264 -0.00010 0.00000 -0.01493 -0.01488 1.52776 A69 1.86262 0.00029 0.00000 0.00537 0.00466 1.86728 A70 2.06931 0.00010 0.00000 -0.00526 -0.00511 2.06420 A71 2.09454 -0.00013 0.00000 0.00832 0.00778 2.10232 A72 2.06419 0.00005 0.00000 -0.00207 -0.00181 2.06238 A73 0.75778 0.00000 0.00000 0.00205 0.00206 0.75984 A74 0.85838 0.00040 0.00000 0.00104 0.00130 0.85969 A75 2.15484 -0.00003 0.00000 -0.00891 -0.01037 2.14447 A76 1.53554 -0.00035 0.00000 -0.02869 -0.02815 1.50739 A77 0.86065 -0.00008 0.00000 -0.00703 -0.00680 0.85385 A78 2.20028 0.00018 0.00000 0.01666 0.01505 2.21533 A79 1.48943 -0.00038 0.00000 -0.03905 -0.03852 1.45091 A80 1.48193 0.00019 0.00000 0.02546 0.02622 1.50815 A81 2.29343 0.00010 0.00000 -0.00158 -0.00239 2.29104 A82 2.06317 0.00042 0.00000 0.01040 0.01080 2.07397 A83 2.09230 -0.00030 0.00000 -0.01195 -0.01195 2.08035 A84 1.98792 -0.00017 0.00000 -0.00136 -0.00161 1.98631 D1 2.92047 -0.00013 0.00000 -0.03447 -0.03452 2.88595 D2 -0.56411 -0.00042 0.00000 -0.04566 -0.04597 -0.61008 D3 -1.31866 -0.00020 0.00000 -0.04539 -0.04575 -1.36442 D4 -1.66194 0.00004 0.00000 -0.05092 -0.05113 -1.71306 D5 0.34261 0.00003 0.00000 -0.01552 -0.01569 0.32692 D6 3.14121 -0.00027 0.00000 -0.02671 -0.02713 3.11407 D7 2.38666 -0.00005 0.00000 -0.02645 -0.02692 2.35974 D8 2.04339 0.00019 0.00000 -0.03197 -0.03229 2.01109 D9 -1.52468 0.00011 0.00000 -0.05565 -0.05600 -1.58067 D10 1.27392 -0.00018 0.00000 -0.06683 -0.06744 1.20648 D11 0.51938 0.00004 0.00000 -0.06657 -0.06723 0.45215 D12 0.17610 0.00027 0.00000 -0.07209 -0.07260 0.10350 D13 -2.59363 0.00039 0.00000 0.03007 0.02997 -2.56366 D14 -3.04910 0.00040 0.00000 0.02858 0.02854 -3.02055 D15 -2.25065 0.00054 0.00000 0.06040 0.06011 -2.19054 D16 1.88817 0.00041 0.00000 0.06089 0.06061 1.94878 D17 -1.98550 -0.00020 0.00000 -0.05585 -0.05586 -2.04136 D18 -2.44097 -0.00019 0.00000 -0.05734 -0.05728 -2.49825 D19 -1.64252 -0.00005 0.00000 -0.02553 -0.02572 -1.66824 D20 2.49630 -0.00018 0.00000 -0.02504 -0.02521 2.47109 D21 -3.00775 -0.00021 0.00000 -0.05989 -0.05953 -3.06727 D22 2.81997 -0.00020 0.00000 -0.06138 -0.06095 2.75902 D23 -2.66476 -0.00006 0.00000 -0.02956 -0.02939 -2.69415 D24 1.47405 -0.00019 0.00000 -0.02907 -0.02888 1.44517 D25 0.83368 0.00025 0.00000 0.04592 0.04581 0.87948 D26 0.63913 0.00018 0.00000 -0.00189 -0.00187 0.63726 D27 -3.08257 0.00011 0.00000 -0.01331 -0.01303 -3.09559 D28 -1.12078 -0.00009 0.00000 -0.02637 -0.02641 -1.14719 D29 -2.84647 -0.00011 0.00000 -0.01248 -0.01265 -2.85911 D30 -0.28497 -0.00018 0.00000 -0.02390 -0.02380 -0.30878 D31 1.67681 -0.00039 0.00000 -0.03696 -0.03718 1.63963 D32 1.44187 -0.00019 0.00000 -0.03190 -0.03167 1.41021 D33 -2.27982 -0.00026 0.00000 -0.04331 -0.04283 -2.32265 D34 -0.31804 -0.00046 0.00000 -0.05637 -0.05620 -0.37424 D35 1.81885 -0.00049 0.00000 -0.04668 -0.04668 1.77217 D36 -1.90284 -0.00056 0.00000 -0.05809 -0.05784 -1.96068 D37 0.05894 -0.00076 0.00000 -0.07115 -0.07122 -0.01228 D38 1.68562 -0.00021 0.00000 -0.00384 -0.00402 1.68161 D39 2.71681 -0.00034 0.00000 -0.00533 -0.00570 2.71111 D40 2.08717 -0.00016 0.00000 0.03672 0.03659 2.12376 D41 -2.45323 -0.00003 0.00000 -0.00340 -0.00347 -2.45670 D42 -1.42205 -0.00016 0.00000 -0.00488 -0.00514 -1.42719 D43 -2.05168 0.00002 0.00000 0.03717 0.03714 -2.01454 D44 2.14167 -0.00018 0.00000 -0.04337 -0.04312 2.09855 D45 -3.11033 -0.00031 0.00000 -0.04485 -0.04480 3.12806 D46 2.54322 -0.00013 0.00000 -0.00280 -0.00251 2.54071 D47 2.61198 -0.00029 0.00000 -0.05211 -0.05185 2.56013 D48 -2.64002 -0.00042 0.00000 -0.05360 -0.05353 -2.69355 D49 3.01353 -0.00024 0.00000 -0.01155 -0.01124 3.00228 D50 2.42113 -0.00008 0.00000 -0.00215 -0.00204 2.41909 D51 -2.43440 0.00012 0.00000 0.01167 0.01175 -2.42265 D52 3.05990 0.00011 0.00000 0.05068 0.05075 3.11065 D53 -3.07767 0.00008 0.00000 -0.03558 -0.03539 -3.11306 D54 -1.65002 0.00028 0.00000 -0.02177 -0.02160 -1.67162 D55 -2.43890 0.00027 0.00000 0.01724 0.01740 -2.42150 D56 1.78610 -0.00038 0.00000 -0.05977 -0.05956 1.72654 D57 -3.06943 -0.00018 0.00000 -0.04596 -0.04577 -3.11521 D58 2.42487 -0.00019 0.00000 -0.00695 -0.00677 2.41810 D59 2.49050 -0.00005 0.00000 -0.01855 -0.01864 2.47186 D60 1.47025 0.00010 0.00000 -0.02436 -0.02418 1.44607 D61 1.88760 0.00019 0.00000 0.06320 0.06301 1.95062 D62 -1.64970 0.00019 0.00000 -0.01725 -0.01767 -1.66737 D63 -2.66995 0.00034 0.00000 -0.02306 -0.02321 -2.69316 D64 -2.25260 0.00043 0.00000 0.06449 0.06399 -2.18861 D65 -1.99088 -0.00012 0.00000 -0.04977 -0.04982 -2.04070 D66 -3.01113 0.00003 0.00000 -0.05557 -0.05535 -3.06649 D67 -2.59378 0.00012 0.00000 0.03198 0.03184 -2.56194 D68 -2.44807 -0.00007 0.00000 -0.04915 -0.04899 -2.49706 D69 2.81487 0.00008 0.00000 -0.05496 -0.05453 2.76033 D70 -3.05096 0.00018 0.00000 0.03259 0.03266 -3.01830 D71 -0.83723 -0.00011 0.00000 -0.04310 -0.04299 -0.88022 D72 -1.97650 0.00013 0.00000 -0.02842 -0.02829 -2.00479 D73 2.54547 -0.00038 0.00000 -0.00285 -0.00249 2.54297 D74 3.01343 -0.00042 0.00000 -0.00889 -0.00858 3.00485 D75 -2.05033 -0.00024 0.00000 0.03789 0.03789 -2.01243 D76 2.08832 -0.00034 0.00000 0.03782 0.03792 2.12624 D77 -3.11358 -0.00004 0.00000 -0.04089 -0.04075 3.12885 D78 -2.64562 -0.00008 0.00000 -0.04693 -0.04684 -2.69246 D79 -1.42619 0.00010 0.00000 -0.00015 -0.00036 -1.42655 D80 2.71245 0.00000 0.00000 -0.00022 -0.00034 2.71212 D81 2.13712 0.00000 0.00000 -0.03784 -0.03756 2.09956 D82 2.60508 -0.00004 0.00000 -0.04387 -0.04365 2.56144 D83 -2.45867 0.00014 0.00000 0.00291 0.00283 -2.45584 D84 1.67997 0.00004 0.00000 0.00284 0.00286 1.68283 D85 1.98083 -0.00019 0.00000 0.02474 0.02468 2.00551 D86 -0.32370 -0.00018 0.00000 -0.05102 -0.05073 -0.37444 D87 0.04940 -0.00021 0.00000 -0.06148 -0.06144 -0.01204 D88 1.66716 -0.00005 0.00000 -0.02753 -0.02753 1.63963 D89 -1.11792 -0.00013 0.00000 -0.03015 -0.02981 -1.14773 D90 -2.29000 -0.00019 0.00000 -0.03332 -0.03301 -2.32301 D91 -1.91690 -0.00022 0.00000 -0.04378 -0.04372 -1.96061 D92 -0.29914 -0.00006 0.00000 -0.00983 -0.00980 -0.30894 D93 -3.08421 -0.00013 0.00000 -0.01245 -0.01209 -3.09630 D94 1.44958 -0.00022 0.00000 -0.04128 -0.04121 1.40837 D95 1.82268 -0.00025 0.00000 -0.05173 -0.05192 1.77076 D96 -2.84274 -0.00009 0.00000 -0.01779 -0.01801 -2.86075 D97 0.65536 -0.00016 0.00000 -0.02041 -0.02029 0.63507 D98 0.52561 -0.00013 0.00000 -0.07267 -0.07323 0.45238 D99 -1.32543 -0.00010 0.00000 -0.03809 -0.03837 -1.36380 D100 2.39255 0.00003 0.00000 -0.03232 -0.03278 2.35976 D101 0.18595 -0.00013 0.00000 -0.08242 -0.08288 0.10308 D102 -1.66509 -0.00010 0.00000 -0.04784 -0.04801 -1.71310 D103 2.05289 0.00003 0.00000 -0.04206 -0.04243 2.01046 D104 1.27275 -0.00012 0.00000 -0.06496 -0.06552 1.20723 D105 -0.57830 -0.00009 0.00000 -0.03038 -0.03066 -0.60895 D106 3.13968 0.00004 0.00000 -0.02461 -0.02508 3.11461 D107 -1.51336 -0.00020 0.00000 -0.06693 -0.06714 -1.58050 D108 2.91878 -0.00017 0.00000 -0.03235 -0.03227 2.88651 D109 0.35358 -0.00004 0.00000 -0.02657 -0.02669 0.32688 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.123958 0.001800 NO RMS Displacement 0.021021 0.001200 NO Predicted change in Energy=-5.639904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048934 -0.106568 -0.049832 2 1 0 -0.047772 0.013800 1.017700 3 1 0 0.903390 0.090230 -0.509650 4 6 0 -1.213186 0.174355 -0.753011 5 1 0 -1.147595 0.285710 -1.821010 6 6 0 -2.455970 -0.101078 -0.194376 7 1 0 -2.594330 0.043112 0.861209 8 1 0 -3.340840 0.086322 -0.777102 9 1 0 -3.400220 -2.306079 0.353334 10 6 0 -2.463741 -2.121875 -0.143300 11 1 0 -2.502830 -2.263358 -1.207257 12 6 0 -1.281341 -2.402587 0.531198 13 1 0 -1.318884 -2.514141 1.600599 14 6 0 -0.053561 -2.127852 -0.056457 15 1 0 0.050524 -2.247464 -1.118779 16 1 0 0.848512 -2.329987 0.493750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074298 0.000000 3 H 1.075677 1.800930 0.000000 4 C 1.388834 2.125885 2.132181 0.000000 5 H 2.120851 3.056439 2.442215 1.075790 0.000000 6 C 2.411378 2.698471 3.379540 1.390125 2.123061 7 H 2.707664 2.551531 3.757063 2.128495 3.057155 8 H 3.376799 3.751116 4.252650 2.129611 2.437175 9 H 4.028835 4.130633 5.000809 3.487072 4.064414 10 C 3.146664 3.427235 4.045392 2.684830 3.216119 11 H 3.465975 4.020348 4.198615 2.794989 2.951458 12 C 2.669855 2.756321 3.474270 2.880012 3.574593 13 H 3.183254 2.888942 4.021741 3.574726 4.424468 14 C 2.021301 2.395939 2.457850 2.670220 3.183684 15 H 2.394990 3.112478 2.561880 2.756076 2.888873 16 H 2.458553 2.563432 2.620548 3.475160 4.022988 6 7 8 9 10 6 C 0.000000 7 H 1.074334 0.000000 8 H 1.075957 1.800890 0.000000 9 H 2.460412 2.534974 2.646696 0.000000 10 C 2.021458 2.390243 2.459094 1.075904 0.000000 11 H 2.388217 3.099472 2.531460 1.800716 1.074034 12 C 2.683869 2.795405 3.485377 2.128520 1.389899 13 H 3.215241 2.951780 4.062533 2.435347 2.122676 14 C 3.146173 3.465647 4.028412 3.376362 2.411752 15 H 3.426953 4.020242 4.130938 3.752091 2.699789 16 H 4.044892 4.197593 5.000428 4.251118 3.379374 11 12 13 14 15 11 H 0.000000 12 C 2.129236 0.000000 13 H 3.057560 1.075858 0.000000 14 C 2.709543 1.388619 2.120399 0.000000 15 H 2.554936 2.126112 3.056372 1.074090 0.000000 16 H 3.758904 2.131419 2.440621 1.075789 1.801068 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 0.976183 -1.201330 0.271024 2 1 0 0.809765 -1.253818 1.331054 3 1 0 1.304016 -2.129290 -0.163139 4 6 0 1.413076 -0.003032 -0.278584 5 1 0 1.804194 -0.016150 -1.280671 6 6 0 0.978271 1.209887 0.243164 7 1 0 0.835581 1.297442 1.304374 8 1 0 1.297927 2.122861 -0.227986 9 1 0 -1.308986 2.116465 0.229139 10 6 0 -0.983826 1.206063 -0.243098 11 1 0 -0.839366 1.296164 -1.303552 12 6 0 -1.412613 -0.008967 0.278114 13 1 0 -1.803811 -0.023932 1.280217 14 6 0 -0.971061 -1.205493 -0.271084 15 1 0 -0.803480 -1.258376 -1.330701 16 1 0 -1.296021 -2.134136 0.164054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922463 4.0309044 2.4718155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7489318083 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=4687320. SCF Done: E(RHF) = -231.619258081 A.U. after 13 cycles Convg = 0.4730D-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 0.000008239 0.000133403 -0.000011247 2 1 0.000167987 0.000033194 -0.000065600 3 1 0.000038006 -0.000088942 -0.000415070 4 6 -0.000457172 -0.000205755 0.000424470 5 1 -0.000084769 0.000050713 -0.000006255 6 6 0.000157298 0.000007358 0.000168722 7 1 0.000227466 -0.000038917 -0.000010894 8 1 -0.000114501 -0.000012153 0.000049412 9 1 -0.000224055 0.000120711 -0.000111158 10 6 0.000113197 0.000259989 0.000112722 11 1 0.000338170 -0.000182326 -0.000129051 12 6 -0.000367313 0.000005413 -0.000429845 13 1 -0.000107067 -0.000095013 -0.000055752 14 6 0.000172109 -0.000013142 0.000206553 15 1 0.000137248 -0.000140186 -0.000038162 16 1 -0.000004843 0.000165653 0.000311153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457172 RMS 0.000188823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133642 RMS 0.000047270 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02417 0.00130 0.00568 0.00710 0.00750 Eigenvalues --- 0.00801 0.00894 0.00941 0.01103 0.01190 Eigenvalues --- 0.01207 0.01217 0.01257 0.01380 0.01496 Eigenvalues --- 0.01550 0.01585 0.01916 0.02038 0.02545 Eigenvalues --- 0.03111 0.03430 0.03647 0.04613 0.05628 Eigenvalues --- 0.05818 0.06282 0.07337 0.18238 0.23070 Eigenvalues --- 0.23600 0.26468 0.26584 0.27605 0.28493 Eigenvalues --- 0.29102 0.31491 0.31615 0.32026 0.33664 Eigenvalues --- 0.39051 0.39097 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R7 1 0.31139 -0.30473 -0.20470 0.19136 0.17139 R26 R24 R9 R6 R22 1 -0.16671 -0.15120 0.15118 0.14673 -0.13564 RFO step: Lambda0=1.363771985D-08 Lambda=-1.66180854D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01470214 RMS(Int)= 0.00029818 Iteration 2 RMS(Cart)= 0.00015210 RMS(Int)= 0.00016580 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 0.00000 0.00000 0.00007 0.00013 2.03026 R2 2.03274 0.00013 0.00000 0.00109 0.00123 2.03397 R3 2.62452 0.00000 0.00000 0.00092 0.00130 2.62581 R4 5.04530 0.00002 0.00000 0.01450 0.01416 5.05945 R5 3.81970 -0.00001 0.00000 -0.00383 -0.00392 3.81578 R6 4.52587 0.00002 0.00000 -0.00381 -0.00370 4.52218 R7 4.64599 0.00001 0.00000 -0.00879 -0.00869 4.63730 R8 5.20869 0.00007 0.00000 0.04361 0.04350 5.25219 R9 4.52767 -0.00003 0.00000 -0.01320 -0.01311 4.51456 R10 4.64466 0.00003 0.00000 -0.00200 -0.00191 4.64276 R11 2.03295 0.00001 0.00000 0.00031 0.00031 2.03325 R12 2.62696 -0.00012 0.00000 -0.00404 -0.00378 2.62318 R13 5.07359 -0.00010 0.00000 -0.02164 -0.02185 5.05174 R14 5.28176 -0.00008 0.00000 -0.03346 -0.03348 5.24829 R15 5.44243 -0.00008 0.00000 -0.00465 -0.00472 5.43771 R16 5.04599 0.00001 0.00000 0.01353 0.01320 5.05918 R17 5.20823 0.00008 0.00000 0.05021 0.05006 5.25829 R18 2.03020 -0.00009 0.00000 -0.00082 -0.00071 2.02949 R19 2.03326 0.00006 0.00000 0.00009 0.00010 2.03337 R20 4.64950 -0.00001 0.00000 -0.01912 -0.01902 4.63049 R21 3.82000 -0.00002 0.00000 -0.00352 -0.00354 3.81646 R22 4.51308 0.00009 0.00000 0.02122 0.02122 4.53430 R23 5.07178 -0.00006 0.00000 -0.01524 -0.01540 5.05638 R24 4.51690 -0.00002 0.00000 0.00391 0.00394 4.52085 R25 5.28255 -0.00008 0.00000 -0.03963 -0.03969 5.24286 R26 4.64701 -0.00001 0.00000 -0.00721 -0.00708 4.63993 R27 2.03316 0.00011 0.00000 0.00049 0.00058 2.03374 R28 2.02963 -0.00001 0.00000 0.00123 0.00138 2.03101 R29 2.62653 -0.00004 0.00000 -0.00236 -0.00214 2.62439 R30 2.03308 -0.00004 0.00000 -0.00009 -0.00009 2.03299 R31 2.62411 0.00010 0.00000 0.00212 0.00252 2.62662 R32 2.02974 0.00006 0.00000 0.00117 0.00124 2.03097 R33 2.03295 0.00007 0.00000 0.00050 0.00060 2.03355 A1 1.98594 0.00000 0.00000 0.00119 0.00113 1.98707 A2 2.07301 0.00000 0.00000 0.00375 0.00389 2.07690 A3 2.14555 -0.00001 0.00000 -0.00736 -0.00780 2.13775 A4 1.45174 -0.00005 0.00000 -0.02225 -0.02207 1.42967 A5 2.08142 0.00001 0.00000 -0.00674 -0.00676 2.07466 A6 2.29032 0.00000 0.00000 -0.00184 -0.00223 2.28810 A7 1.50674 -0.00004 0.00000 -0.01669 -0.01646 1.49028 A8 1.50755 -0.00001 0.00000 0.01538 0.01571 1.52326 A9 2.21539 0.00003 0.00000 0.00956 0.00890 2.22429 A10 0.86000 0.00002 0.00000 -0.00076 -0.00060 0.85940 A11 0.85350 0.00004 0.00000 -0.00123 -0.00113 0.85237 A12 0.75992 0.00003 0.00000 0.00150 0.00151 0.76143 A13 2.06289 -0.00002 0.00000 -0.00131 -0.00118 2.06171 A14 2.10122 0.00005 0.00000 0.00484 0.00463 2.10585 A15 1.67347 0.00004 0.00000 0.00775 0.00749 1.68095 A16 1.86781 -0.00002 0.00000 -0.00394 -0.00440 1.86342 A17 2.06459 -0.00003 0.00000 -0.00301 -0.00299 2.06160 A18 1.92024 -0.00002 0.00000 -0.01170 -0.01173 1.90851 A19 1.52785 -0.00003 0.00000 -0.01395 -0.01380 1.51405 A20 2.13736 -0.00001 0.00000 0.00143 0.00134 2.13870 A21 1.89836 0.00000 0.00000 0.01382 0.01377 1.91213 A22 1.50199 0.00000 0.00000 0.01606 0.01613 1.51812 A23 1.68363 0.00004 0.00000 -0.00333 -0.00345 1.68017 A24 1.86413 0.00004 0.00000 0.00364 0.00339 1.86752 A25 0.93434 0.00003 0.00000 0.00100 0.00109 0.93543 A26 1.03814 0.00003 0.00000 -0.00068 -0.00061 1.03753 A27 0.76866 -0.00003 0.00000 0.00026 0.00033 0.76899 A28 1.03655 -0.00002 0.00000 -0.00129 -0.00124 1.03531 A29 0.95648 -0.00003 0.00000 -0.00305 -0.00300 0.95348 A30 0.77242 0.00002 0.00000 -0.00229 -0.00221 0.77021 A31 2.07532 -0.00006 0.00000 -0.00145 -0.00141 2.07391 A32 2.07497 0.00001 0.00000 0.00280 0.00282 2.07779 A33 2.22701 0.00003 0.00000 -0.00401 -0.00453 2.22249 A34 1.98542 0.00004 0.00000 0.00244 0.00241 1.98783 A35 1.42238 0.00005 0.00000 0.01571 0.01597 1.43835 A36 2.13614 0.00003 0.00000 0.00525 0.00480 2.14093 A37 1.53182 -0.00005 0.00000 -0.01656 -0.01647 1.51535 A38 1.48254 0.00005 0.00000 0.01313 0.01331 1.49585 A39 2.28592 -0.00002 0.00000 0.00077 0.00063 2.28654 A40 0.76045 0.00003 0.00000 0.00104 0.00102 0.76147 A41 0.84900 0.00003 0.00000 0.00490 0.00499 0.85400 A42 0.85904 -0.00005 0.00000 -0.00238 -0.00231 0.85674 A43 0.85823 -0.00005 0.00000 0.00099 0.00109 0.85932 A44 0.84945 0.00000 0.00000 0.00291 0.00299 0.85244 A45 2.28720 -0.00005 0.00000 -0.00571 -0.00595 2.28125 A46 0.76046 0.00001 0.00000 0.00087 0.00086 0.76133 A47 1.48422 0.00002 0.00000 0.00488 0.00513 1.48935 A48 2.13369 0.00006 0.00000 0.01657 0.01617 2.14987 A49 1.53305 -0.00006 0.00000 -0.02241 -0.02230 1.51075 A50 1.42022 0.00010 0.00000 0.02593 0.02609 1.44631 A51 2.22668 0.00001 0.00000 -0.00343 -0.00385 2.22283 A52 1.98563 0.00007 0.00000 0.00212 0.00209 1.98772 A53 2.07360 0.00005 0.00000 0.00818 0.00822 2.08182 A54 2.07726 -0.00013 0.00000 -0.00939 -0.00931 2.06795 A55 0.93444 -0.00001 0.00000 0.00090 0.00100 0.93543 A56 1.03574 -0.00003 0.00000 0.00257 0.00263 1.03837 A57 1.68443 0.00000 0.00000 -0.00607 -0.00626 1.67817 A58 1.89821 0.00002 0.00000 0.01148 0.01144 1.90966 A59 0.77230 0.00000 0.00000 -0.00142 -0.00134 0.77096 A60 1.03772 0.00000 0.00000 0.00151 0.00158 1.03930 A61 0.95498 -0.00002 0.00000 0.00359 0.00364 0.95861 A62 1.86432 0.00001 0.00000 0.00372 0.00335 1.86767 A63 1.50182 0.00002 0.00000 0.01338 0.01352 1.51534 A64 0.76833 -0.00004 0.00000 0.00189 0.00196 0.77029 A65 2.13747 -0.00001 0.00000 -0.00239 -0.00248 2.13500 A66 1.92023 -0.00002 0.00000 -0.01440 -0.01444 1.90580 A67 1.67388 0.00001 0.00000 0.00682 0.00660 1.68048 A68 1.52776 -0.00001 0.00000 -0.01659 -0.01655 1.51122 A69 1.86728 -0.00003 0.00000 -0.00068 -0.00098 1.86629 A70 2.06420 -0.00003 0.00000 -0.00175 -0.00171 2.06249 A71 2.10232 0.00004 0.00000 0.00069 0.00047 2.10279 A72 2.06238 -0.00001 0.00000 0.00003 0.00016 2.06254 A73 0.75984 0.00003 0.00000 0.00178 0.00179 0.76163 A74 0.85969 0.00000 0.00000 0.00052 0.00067 0.86036 A75 2.14447 0.00000 0.00000 -0.00114 -0.00160 2.14287 A76 1.50739 -0.00004 0.00000 -0.02066 -0.02049 1.48690 A77 0.85385 0.00002 0.00000 -0.00276 -0.00264 0.85121 A78 2.21533 0.00001 0.00000 0.00875 0.00804 2.22337 A79 1.45091 -0.00003 0.00000 -0.01720 -0.01695 1.43396 A80 1.50815 -0.00001 0.00000 0.01223 0.01257 1.52072 A81 2.29104 -0.00002 0.00000 -0.00592 -0.00623 2.28481 A82 2.07397 -0.00003 0.00000 0.00023 0.00036 2.07433 A83 2.08035 0.00004 0.00000 -0.00298 -0.00304 2.07730 A84 1.98631 0.00001 0.00000 0.00015 0.00013 1.98644 D1 2.88595 -0.00001 0.00000 -0.01761 -0.01757 2.86838 D2 -0.61008 0.00000 0.00000 -0.01661 -0.01672 -0.62680 D3 -1.36442 -0.00002 0.00000 -0.02708 -0.02720 -1.39162 D4 -1.71306 -0.00006 0.00000 -0.03701 -0.03693 -1.74999 D5 0.32692 -0.00003 0.00000 -0.01468 -0.01474 0.31218 D6 3.11407 -0.00002 0.00000 -0.01368 -0.01390 3.10018 D7 2.35974 -0.00004 0.00000 -0.02414 -0.02438 2.33536 D8 2.01109 -0.00008 0.00000 -0.03408 -0.03411 1.97699 D9 -1.58067 -0.00005 0.00000 -0.03949 -0.03962 -1.62029 D10 1.20648 -0.00004 0.00000 -0.03849 -0.03877 1.16771 D11 0.45215 -0.00006 0.00000 -0.04896 -0.04925 0.40289 D12 0.10350 -0.00010 0.00000 -0.05889 -0.05898 0.04452 D13 -2.56366 0.00005 0.00000 0.02007 0.02000 -2.54366 D14 -3.02055 0.00005 0.00000 0.01809 0.01802 -3.00253 D15 -2.19054 0.00006 0.00000 0.04512 0.04497 -2.14557 D16 1.94878 0.00009 0.00000 0.04589 0.04584 1.99463 D17 -2.04136 -0.00005 0.00000 -0.03499 -0.03503 -2.07638 D18 -2.49825 -0.00005 0.00000 -0.03698 -0.03701 -2.53526 D19 -1.66824 -0.00004 0.00000 -0.00995 -0.01006 -1.67830 D20 2.47109 -0.00001 0.00000 -0.00917 -0.00919 2.46190 D21 -3.06727 -0.00006 0.00000 -0.03808 -0.03800 -3.10527 D22 2.75902 -0.00006 0.00000 -0.04006 -0.03998 2.71904 D23 -2.69415 -0.00005 0.00000 -0.01303 -0.01303 -2.70719 D24 1.44517 -0.00002 0.00000 -0.01226 -0.01216 1.43301 D25 0.87948 0.00007 0.00000 0.02983 0.02979 0.90927 D26 0.63726 0.00000 0.00000 -0.01316 -0.01309 0.62417 D27 -3.09559 0.00000 0.00000 -0.00549 -0.00533 -3.10092 D28 -1.14719 -0.00004 0.00000 -0.03183 -0.03179 -1.17898 D29 -2.85911 0.00001 0.00000 -0.01182 -0.01189 -2.87100 D30 -0.30878 0.00001 0.00000 -0.00415 -0.00412 -0.31290 D31 1.63963 -0.00002 0.00000 -0.03048 -0.03058 1.60905 D32 1.41021 -0.00001 0.00000 -0.02506 -0.02499 1.38521 D33 -2.32265 -0.00001 0.00000 -0.01739 -0.01723 -2.33988 D34 -0.37424 -0.00004 0.00000 -0.04373 -0.04369 -0.41793 D35 1.77217 0.00000 0.00000 -0.03190 -0.03192 1.74025 D36 -1.96068 0.00000 0.00000 -0.02423 -0.02416 -1.98484 D37 -0.01228 -0.00003 0.00000 -0.05057 -0.05062 -0.06289 D38 1.68161 0.00001 0.00000 -0.00356 -0.00350 1.67811 D39 2.71111 0.00004 0.00000 -0.00423 -0.00426 2.70685 D40 2.12376 0.00009 0.00000 0.04218 0.04213 2.16589 D41 -2.45670 0.00000 0.00000 -0.00534 -0.00531 -2.46201 D42 -1.42719 0.00003 0.00000 -0.00601 -0.00607 -1.43327 D43 -2.01454 0.00008 0.00000 0.04040 0.04031 -1.97423 D44 2.09855 -0.00003 0.00000 -0.03121 -0.03106 2.06749 D45 3.12806 0.00000 0.00000 -0.03188 -0.03182 3.09624 D46 2.54071 0.00005 0.00000 0.01454 0.01456 2.55527 D47 2.56013 -0.00003 0.00000 -0.03427 -0.03417 2.52596 D48 -2.69355 0.00000 0.00000 -0.03494 -0.03493 -2.72848 D49 3.00228 0.00005 0.00000 0.01147 0.01145 3.01374 D50 2.41909 -0.00001 0.00000 -0.00167 -0.00159 2.41750 D51 -2.42265 0.00000 0.00000 0.00401 0.00403 -2.41862 D52 3.11065 0.00007 0.00000 0.03637 0.03638 -3.13616 D53 -3.11306 -0.00011 0.00000 -0.03910 -0.03909 3.13104 D54 -1.67162 -0.00010 0.00000 -0.03342 -0.03346 -1.70508 D55 -2.42150 -0.00002 0.00000 -0.00106 -0.00112 -2.42262 D56 1.72654 -0.00007 0.00000 -0.03577 -0.03570 1.69083 D57 -3.11521 -0.00007 0.00000 -0.03010 -0.03008 3.13790 D58 2.41810 0.00001 0.00000 0.00227 0.00227 2.42036 D59 2.47186 -0.00002 0.00000 -0.01308 -0.01309 2.45876 D60 1.44607 -0.00005 0.00000 -0.01666 -0.01655 1.42952 D61 1.95062 0.00006 0.00000 0.03864 0.03853 1.98915 D62 -1.66737 -0.00003 0.00000 -0.01313 -0.01319 -1.68056 D63 -2.69316 -0.00006 0.00000 -0.01670 -0.01665 -2.70981 D64 -2.18861 0.00005 0.00000 0.03860 0.03844 -2.15017 D65 -2.04070 -0.00005 0.00000 -0.03708 -0.03710 -2.07779 D66 -3.06649 -0.00007 0.00000 -0.04066 -0.04056 -3.10704 D67 -2.56194 0.00004 0.00000 0.01464 0.01453 -2.54741 D68 -2.49706 -0.00007 0.00000 -0.04110 -0.04115 -2.53821 D69 2.76033 -0.00009 0.00000 -0.04468 -0.04461 2.71573 D70 -3.01830 0.00002 0.00000 0.01062 0.01048 -3.00782 D71 -0.88022 -0.00003 0.00000 -0.02663 -0.02661 -0.90683 D72 -2.00479 -0.00011 0.00000 -0.03136 -0.03141 -2.03620 D73 2.54297 0.00001 0.00000 0.00611 0.00619 2.54916 D74 3.00485 0.00000 0.00000 0.00213 0.00220 3.00704 D75 -2.01243 0.00005 0.00000 0.03084 0.03083 -1.98160 D76 2.12624 0.00006 0.00000 0.03256 0.03255 2.15878 D77 3.12885 -0.00001 0.00000 -0.03476 -0.03478 3.09408 D78 -2.69246 -0.00001 0.00000 -0.03874 -0.03877 -2.73123 D79 -1.42655 0.00003 0.00000 -0.01002 -0.01014 -1.43669 D80 2.71212 0.00004 0.00000 -0.00831 -0.00842 2.70370 D81 2.09956 -0.00006 0.00000 -0.03510 -0.03497 2.06460 D82 2.56144 -0.00007 0.00000 -0.03908 -0.03896 2.52248 D83 -2.45584 -0.00002 0.00000 -0.01037 -0.01032 -2.46616 D84 1.68283 -0.00001 0.00000 -0.00865 -0.00861 1.67422 D85 2.00551 0.00005 0.00000 0.02843 0.02844 2.03395 D86 -0.37444 -0.00001 0.00000 -0.04367 -0.04353 -0.41797 D87 -0.01204 -0.00002 0.00000 -0.05190 -0.05191 -0.06395 D88 1.63963 -0.00001 0.00000 -0.03452 -0.03455 1.60508 D89 -1.14773 0.00001 0.00000 -0.03130 -0.03119 -1.17892 D90 -2.32301 0.00002 0.00000 -0.01446 -0.01427 -2.33728 D91 -1.96061 0.00001 0.00000 -0.02269 -0.02264 -1.98326 D92 -0.30894 0.00003 0.00000 -0.00532 -0.00528 -0.31422 D93 -3.09630 0.00004 0.00000 -0.00209 -0.00192 -3.09822 D94 1.40837 0.00002 0.00000 -0.01684 -0.01676 1.39160 D95 1.77076 0.00001 0.00000 -0.02508 -0.02514 1.74562 D96 -2.86075 0.00003 0.00000 -0.00770 -0.00777 -2.86853 D97 0.63507 0.00005 0.00000 -0.00448 -0.00442 0.63066 D98 0.45238 -0.00010 0.00000 -0.04900 -0.04920 0.40318 D99 -1.36380 -0.00003 0.00000 -0.03070 -0.03078 -1.39458 D100 2.35976 -0.00007 0.00000 -0.02594 -0.02613 2.33363 D101 0.10308 -0.00011 0.00000 -0.05637 -0.05648 0.04660 D102 -1.71310 -0.00004 0.00000 -0.03806 -0.03805 -1.75115 D103 2.01046 -0.00007 0.00000 -0.03331 -0.03341 1.97705 D104 1.20723 -0.00010 0.00000 -0.03978 -0.04000 1.16722 D105 -0.60895 -0.00003 0.00000 -0.02147 -0.02158 -0.63054 D106 3.11461 -0.00006 0.00000 -0.01672 -0.01693 3.09767 D107 -1.58050 -0.00008 0.00000 -0.03621 -0.03627 -1.61677 D108 2.88651 -0.00001 0.00000 -0.01790 -0.01785 2.86866 D109 0.32688 -0.00004 0.00000 -0.01315 -0.01320 0.31368 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.080352 0.001800 NO RMS Displacement 0.014701 0.001200 NO Predicted change in Energy=-9.218929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045898 -0.107982 -0.065835 2 1 0 -0.018287 0.023357 1.000117 3 1 0 0.895494 0.081077 -0.552170 4 6 0 -1.222532 0.174066 -0.749026 5 1 0 -1.173529 0.288768 -1.817722 6 6 0 -2.456784 -0.100976 -0.176427 7 1 0 -2.576784 0.029323 0.882823 8 1 0 -3.350561 0.092697 -0.743394 9 1 0 -3.409352 -2.304500 0.314801 10 6 0 -2.461411 -2.120492 -0.160357 11 1 0 -2.474718 -2.258556 -1.226131 12 6 0 -1.289672 -2.402925 0.529522 13 1 0 -1.343611 -2.513642 1.598259 14 6 0 -0.052171 -2.127034 -0.040072 15 1 0 0.073421 -2.263330 -1.098715 16 1 0 0.839620 -2.317309 0.531343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074367 0.000000 3 H 1.076329 1.802200 0.000000 4 C 1.389521 2.128947 2.129187 0.000000 5 H 2.120866 3.056999 2.434259 1.075951 0.000000 6 C 2.413432 2.710346 3.378180 1.388127 2.119551 7 H 2.706325 2.561191 3.757473 2.125531 3.054404 8 H 3.379373 3.761474 4.250375 2.129592 2.435589 9 H 4.035146 4.169880 4.997432 3.472348 4.033807 10 C 3.145447 3.451324 4.033514 2.673265 3.195314 11 H 3.445348 4.024594 4.157696 2.777274 2.920947 12 C 2.677348 2.779339 3.480701 2.877513 3.573270 13 H 3.200073 2.924144 4.046048 3.570459 4.421692 14 C 2.019226 2.389000 2.456841 2.677204 3.202122 15 H 2.393033 3.105228 2.543769 2.782567 2.930027 16 H 2.453954 2.536626 2.632371 3.478328 4.045060 6 7 8 9 10 6 C 0.000000 7 H 1.073959 0.000000 8 H 1.076011 1.802035 0.000000 9 H 2.450348 2.542154 2.621027 0.000000 10 C 2.019585 2.392329 2.455346 1.076209 0.000000 11 H 2.399448 3.113277 2.555098 1.802809 1.074762 12 C 2.675721 2.774403 3.477889 2.132801 1.388767 13 H 3.195249 2.915345 4.037845 2.440962 2.120560 14 C 3.147326 3.446053 4.037480 3.380546 2.412249 15 H 3.453741 4.025710 4.171423 3.758914 2.706713 16 H 4.034767 4.159572 4.999070 4.254505 3.378459 11 12 13 14 15 11 H 0.000000 12 C 2.123086 0.000000 13 H 3.053138 1.075810 0.000000 14 C 2.700512 1.389950 2.121652 0.000000 15 H 2.551327 2.128067 3.056846 1.074745 0.000000 16 H 3.751932 2.131013 2.437899 1.076109 1.801961 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 0.965449 1.216069 -0.253831 2 1 0 0.810924 1.292690 -1.314263 3 1 0 1.281391 2.135752 0.207522 4 6 0 1.411290 0.011656 0.276625 5 1 0 1.804276 0.013072 1.278239 6 6 0 0.988021 -1.197253 -0.258425 7 1 0 0.833443 -1.268398 -1.318817 8 1 0 1.319515 -2.114437 0.196201 9 1 0 -1.272266 -2.141218 -0.193331 10 6 0 -0.964110 -1.214520 0.258883 11 1 0 -0.816039 -1.276890 1.321567 12 6 0 -1.412116 -0.014698 -0.278138 13 1 0 -1.801296 -0.021016 -1.281067 14 6 0 -0.988803 1.197598 0.253940 15 1 0 -0.840138 1.274316 1.315585 16 1 0 -1.318205 2.113021 -0.205957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895822 4.0376841 2.4725695 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7912122779 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=4687320. SCF Done: E(RHF) = -231.619301570 A.U. after 12 cycles Convg = 0.8136D-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 0.000017076 -0.000232620 -0.000092984 2 1 -0.000120821 0.000200313 -0.000133646 3 1 -0.000123869 -0.000011624 0.000276210 4 6 0.000751962 0.000509964 -0.000759778 5 1 0.000073496 -0.000060096 0.000022370 6 6 -0.000209302 -0.000240400 -0.000022595 7 1 -0.000226940 -0.000130874 0.000216793 8 1 0.000052775 0.000127663 0.000059391 9 1 0.000417727 -0.000497315 0.000047718 10 6 -0.000060559 -0.000540291 -0.000675203 11 1 -0.000591037 0.000806621 0.000161377 12 6 0.000367990 0.000141558 0.000865007 13 1 0.000106928 0.000084838 0.000109142 14 6 -0.000287684 -0.000081858 -0.000295121 15 1 -0.000040191 0.000149017 0.000296175 16 1 -0.000127552 -0.000224897 -0.000074857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865007 RMS 0.000334677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367663 RMS 0.000089414 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02417 0.00156 0.00576 0.00665 0.00750 Eigenvalues --- 0.00798 0.00906 0.00943 0.01108 0.01198 Eigenvalues --- 0.01216 0.01242 0.01309 0.01385 0.01515 Eigenvalues --- 0.01581 0.01696 0.01940 0.02061 0.02555 Eigenvalues --- 0.03122 0.03430 0.03649 0.04616 0.05769 Eigenvalues --- 0.05830 0.06275 0.07398 0.18313 0.23050 Eigenvalues --- 0.23628 0.26453 0.26598 0.27596 0.28493 Eigenvalues --- 0.29100 0.31506 0.31637 0.32005 0.33664 Eigenvalues --- 0.39052 0.39098 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R7 1 0.31056 -0.30564 -0.20748 0.19058 0.16952 R26 R24 R9 R6 R22 1 -0.16723 -0.15168 0.15038 0.14767 -0.13339 RFO step: Lambda0=1.494586187D-08 Lambda=-4.55561692D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267721 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03026 -0.00008 0.00000 -0.00041 -0.00040 2.02986 R2 2.03397 -0.00018 0.00000 -0.00059 -0.00058 2.03338 R3 2.62581 -0.00008 0.00000 -0.00043 -0.00042 2.62539 R4 5.05945 -0.00002 0.00000 -0.00113 -0.00114 5.05832 R5 3.81578 0.00003 0.00000 0.00055 0.00055 3.81633 R6 4.52218 -0.00008 0.00000 -0.00183 -0.00183 4.52034 R7 4.63730 0.00002 0.00000 0.00445 0.00445 4.64176 R8 5.25219 -0.00003 0.00000 -0.00245 -0.00244 5.24975 R9 4.51456 0.00005 0.00000 0.00503 0.00504 4.51959 R10 4.64276 -0.00004 0.00000 -0.00094 -0.00094 4.64181 R11 2.03325 -0.00003 0.00000 -0.00019 -0.00019 2.03307 R12 2.62318 0.00032 0.00000 0.00277 0.00277 2.62595 R13 5.05174 0.00020 0.00000 0.00661 0.00659 5.05833 R14 5.24829 0.00006 0.00000 -0.00112 -0.00109 5.24720 R15 5.43771 0.00019 0.00000 0.00301 0.00300 5.44071 R16 5.05918 -0.00001 0.00000 -0.00063 -0.00064 5.05854 R17 5.25829 -0.00009 0.00000 -0.00732 -0.00732 5.25097 R18 2.02949 0.00020 0.00000 0.00062 0.00063 2.03012 R19 2.03337 -0.00003 0.00000 0.00004 0.00003 2.03340 R20 4.63049 0.00006 0.00000 0.01305 0.01303 4.64352 R21 3.81646 0.00001 0.00000 0.00010 0.00010 3.81656 R22 4.53430 -0.00028 0.00000 -0.01571 -0.01571 4.51859 R23 5.05638 0.00005 0.00000 0.00021 0.00021 5.05659 R24 4.52085 0.00004 0.00000 -0.00141 -0.00142 4.51942 R25 5.24286 0.00004 0.00000 0.00249 0.00250 5.24536 R26 4.63993 0.00002 0.00000 0.00190 0.00191 4.64184 R27 2.03374 -0.00021 0.00000 -0.00046 -0.00044 2.03330 R28 2.03101 0.00000 0.00000 -0.00118 -0.00114 2.02987 R29 2.62439 0.00011 0.00000 0.00116 0.00115 2.62554 R30 2.03299 0.00009 0.00000 0.00011 0.00011 2.03310 R31 2.62662 -0.00026 0.00000 -0.00123 -0.00123 2.62540 R32 2.03097 -0.00013 0.00000 -0.00104 -0.00104 2.02994 R33 2.03355 -0.00009 0.00000 -0.00015 -0.00015 2.03340 A1 1.98707 0.00004 0.00000 -0.00053 -0.00053 1.98654 A2 2.07690 -0.00002 0.00000 -0.00242 -0.00242 2.07448 A3 2.13775 0.00002 0.00000 0.00331 0.00330 2.14105 A4 1.42967 0.00006 0.00000 0.00533 0.00533 1.43500 A5 2.07466 -0.00005 0.00000 0.00197 0.00198 2.07664 A6 2.28810 -0.00004 0.00000 -0.00055 -0.00057 2.28753 A7 1.49028 0.00003 0.00000 0.00188 0.00189 1.49217 A8 1.52326 0.00004 0.00000 -0.00261 -0.00260 1.52066 A9 2.22429 -0.00001 0.00000 -0.00102 -0.00103 2.22326 A10 0.85940 -0.00005 0.00000 -0.00011 -0.00010 0.85930 A11 0.85237 -0.00010 0.00000 -0.00074 -0.00074 0.85163 A12 0.76143 -0.00004 0.00000 -0.00047 -0.00047 0.76096 A13 2.06171 0.00005 0.00000 0.00115 0.00116 2.06287 A14 2.10585 -0.00012 0.00000 -0.00269 -0.00269 2.10316 A15 1.68095 -0.00006 0.00000 -0.00155 -0.00156 1.67939 A16 1.86342 0.00007 0.00000 0.00307 0.00305 1.86647 A17 2.06160 0.00005 0.00000 0.00108 0.00107 2.06267 A18 1.90851 0.00001 0.00000 0.00143 0.00143 1.90994 A19 1.51405 0.00001 0.00000 0.00146 0.00148 1.51553 A20 2.13870 0.00002 0.00000 -0.00009 -0.00009 2.13860 A21 1.91213 0.00003 0.00000 -0.00105 -0.00105 1.91108 A22 1.51812 0.00005 0.00000 -0.00125 -0.00125 1.51687 A23 1.68017 -0.00013 0.00000 -0.00150 -0.00150 1.67868 A24 1.86752 -0.00012 0.00000 -0.00182 -0.00182 1.86571 A25 0.93543 -0.00007 0.00000 -0.00045 -0.00045 0.93498 A26 1.03753 -0.00007 0.00000 -0.00001 -0.00001 1.03752 A27 0.76899 0.00009 0.00000 0.00181 0.00180 0.77079 A28 1.03531 0.00007 0.00000 0.00303 0.00302 1.03833 A29 0.95348 0.00008 0.00000 0.00373 0.00373 0.95721 A30 0.77021 -0.00006 0.00000 -0.00008 -0.00008 0.77013 A31 2.07391 0.00014 0.00000 0.00119 0.00119 2.07510 A32 2.07779 -0.00004 0.00000 -0.00116 -0.00115 2.07663 A33 2.22249 -0.00008 0.00000 0.00014 0.00012 2.22261 A34 1.98783 -0.00007 0.00000 -0.00143 -0.00143 1.98639 A35 1.43835 -0.00007 0.00000 -0.00288 -0.00286 1.43549 A36 2.14093 -0.00003 0.00000 0.00018 0.00014 2.14107 A37 1.51535 0.00008 0.00000 0.00465 0.00464 1.52000 A38 1.49585 -0.00011 0.00000 -0.00342 -0.00341 1.49244 A39 2.28654 0.00004 0.00000 0.00129 0.00130 2.28784 A40 0.76147 -0.00007 0.00000 -0.00067 -0.00068 0.76079 A41 0.85400 -0.00007 0.00000 -0.00243 -0.00243 0.85157 A42 0.85674 0.00014 0.00000 0.00336 0.00336 0.86009 A43 0.85932 0.00012 0.00000 0.00031 0.00032 0.85963 A44 0.85244 0.00003 0.00000 -0.00062 -0.00062 0.85182 A45 2.28125 0.00016 0.00000 0.00743 0.00742 2.28867 A46 0.76133 0.00001 0.00000 -0.00031 -0.00031 0.76102 A47 1.48935 0.00001 0.00000 0.00414 0.00416 1.49351 A48 2.14987 -0.00015 0.00000 -0.00924 -0.00926 2.14061 A49 1.51075 0.00014 0.00000 0.01008 0.01008 1.52082 A50 1.44631 -0.00026 0.00000 -0.01143 -0.01141 1.43490 A51 2.22283 -0.00003 0.00000 -0.00068 -0.00068 2.22216 A52 1.98772 -0.00017 0.00000 -0.00161 -0.00159 1.98613 A53 2.08182 -0.00015 0.00000 -0.00603 -0.00602 2.07580 A54 2.06795 0.00037 0.00000 0.00836 0.00834 2.07629 A55 0.93543 0.00001 0.00000 -0.00023 -0.00023 0.93520 A56 1.03837 0.00007 0.00000 -0.00010 -0.00010 1.03827 A57 1.67817 -0.00002 0.00000 0.00120 0.00119 1.67936 A58 1.90966 0.00002 0.00000 0.00047 0.00047 1.91013 A59 0.77096 -0.00005 0.00000 -0.00080 -0.00080 0.77016 A60 1.03930 -0.00003 0.00000 -0.00149 -0.00149 1.03781 A61 0.95861 0.00003 0.00000 -0.00150 -0.00150 0.95711 A62 1.86767 -0.00004 0.00000 -0.00111 -0.00112 1.86654 A63 1.51534 0.00003 0.00000 0.00049 0.00051 1.51584 A64 0.77029 0.00011 0.00000 0.00046 0.00046 0.77075 A65 2.13500 0.00004 0.00000 0.00245 0.00245 2.13744 A66 1.90580 0.00002 0.00000 0.00324 0.00324 1.90904 A67 1.68048 -0.00001 0.00000 -0.00088 -0.00088 1.67960 A68 1.51122 -0.00002 0.00000 0.00322 0.00322 1.51444 A69 1.86629 0.00007 0.00000 0.00020 0.00020 1.86649 A70 2.06249 0.00007 0.00000 0.00006 0.00005 2.06254 A71 2.10279 -0.00008 0.00000 0.00055 0.00054 2.10333 A72 2.06254 0.00002 0.00000 0.00022 0.00022 2.06276 A73 0.76163 -0.00004 0.00000 -0.00065 -0.00065 0.76099 A74 0.86036 -0.00004 0.00000 -0.00110 -0.00109 0.85926 A75 2.14287 -0.00005 0.00000 -0.00131 -0.00132 2.14155 A76 1.48690 0.00006 0.00000 0.00512 0.00513 1.49203 A77 0.85121 -0.00006 0.00000 0.00047 0.00047 0.85168 A78 2.22337 0.00003 0.00000 -0.00022 -0.00023 2.22314 A79 1.43396 -0.00001 0.00000 0.00148 0.00149 1.43545 A80 1.52072 0.00005 0.00000 -0.00009 -0.00009 1.52063 A81 2.28481 0.00001 0.00000 0.00262 0.00262 2.28743 A82 2.07433 0.00007 0.00000 0.00030 0.00030 2.07463 A83 2.07730 -0.00011 0.00000 -0.00098 -0.00098 2.07632 A84 1.98644 0.00000 0.00000 0.00013 0.00014 1.98658 D1 2.86838 -0.00005 0.00000 0.00015 0.00015 2.86853 D2 -0.62680 -0.00010 0.00000 -0.00107 -0.00107 -0.62787 D3 -1.39162 -0.00006 0.00000 0.00130 0.00129 -1.39033 D4 -1.74999 0.00002 0.00000 0.00402 0.00405 -1.74594 D5 0.31218 0.00000 0.00000 0.00210 0.00210 0.31428 D6 3.10018 -0.00004 0.00000 0.00089 0.00088 3.10106 D7 2.33536 -0.00001 0.00000 0.00325 0.00324 2.33860 D8 1.97699 0.00007 0.00000 0.00598 0.00600 1.98299 D9 -1.62029 0.00001 0.00000 0.00498 0.00497 -1.61532 D10 1.16771 -0.00004 0.00000 0.00376 0.00376 1.17146 D11 0.40289 0.00000 0.00000 0.00613 0.00611 0.40901 D12 0.04452 0.00008 0.00000 0.00885 0.00887 0.05339 D13 -2.54366 -0.00006 0.00000 -0.00519 -0.00519 -2.54885 D14 -3.00253 -0.00007 0.00000 -0.00518 -0.00518 -3.00771 D15 -2.14557 0.00000 0.00000 -0.00810 -0.00810 -2.15367 D16 1.99463 -0.00008 0.00000 -0.00891 -0.00891 1.98572 D17 -2.07638 0.00000 0.00000 0.00374 0.00374 -2.07265 D18 -2.53526 -0.00001 0.00000 0.00375 0.00375 -2.53150 D19 -1.67830 0.00006 0.00000 0.00083 0.00083 -1.67747 D20 2.46190 -0.00002 0.00000 0.00002 0.00002 2.46192 D21 -3.10527 -0.00001 0.00000 0.00399 0.00400 -3.10128 D22 2.71904 -0.00003 0.00000 0.00401 0.00401 2.72305 D23 -2.70719 0.00004 0.00000 0.00109 0.00109 -2.70610 D24 1.43301 -0.00003 0.00000 0.00028 0.00028 1.43329 D25 0.90927 -0.00010 0.00000 -0.00553 -0.00553 0.90375 D26 0.62417 -0.00002 0.00000 0.00191 0.00191 0.62607 D27 -3.10092 0.00000 0.00000 -0.00113 -0.00113 -3.10206 D28 -1.17898 0.00002 0.00000 0.00493 0.00491 -1.17407 D29 -2.87100 -0.00007 0.00000 0.00071 0.00071 -2.87029 D30 -0.31290 -0.00005 0.00000 -0.00233 -0.00233 -0.31523 D31 1.60905 -0.00003 0.00000 0.00373 0.00371 1.61276 D32 1.38521 -0.00005 0.00000 0.00253 0.00253 1.38774 D33 -2.33988 -0.00003 0.00000 -0.00051 -0.00051 -2.34039 D34 -0.41793 -0.00001 0.00000 0.00555 0.00553 -0.41240 D35 1.74025 -0.00008 0.00000 0.00284 0.00284 1.74309 D36 -1.98484 -0.00006 0.00000 -0.00020 -0.00020 -1.98504 D37 -0.06289 -0.00005 0.00000 0.00586 0.00584 -0.05705 D38 1.67811 -0.00004 0.00000 -0.00098 -0.00097 1.67714 D39 2.70685 -0.00010 0.00000 -0.00127 -0.00126 2.70559 D40 2.16589 -0.00015 0.00000 -0.01030 -0.01031 2.15558 D41 -2.46201 -0.00001 0.00000 0.00007 0.00007 -2.46194 D42 -1.43327 -0.00007 0.00000 -0.00023 -0.00022 -1.43349 D43 -1.97423 -0.00013 0.00000 -0.00926 -0.00927 -1.98350 D44 2.06749 -0.00003 0.00000 0.00248 0.00248 2.06998 D45 3.09624 -0.00009 0.00000 0.00218 0.00219 3.09842 D46 2.55527 -0.00015 0.00000 -0.00685 -0.00686 2.54841 D47 2.52596 -0.00004 0.00000 0.00269 0.00270 2.52866 D48 -2.72848 -0.00009 0.00000 0.00240 0.00240 -2.72608 D49 3.01374 -0.00015 0.00000 -0.00663 -0.00665 3.00709 D50 2.41750 0.00004 0.00000 0.00205 0.00205 2.41955 D51 -2.41862 0.00003 0.00000 -0.00020 -0.00020 -2.41881 D52 -3.13616 -0.00007 0.00000 -0.00389 -0.00389 -3.14004 D53 3.13104 0.00020 0.00000 0.00998 0.00998 3.14102 D54 -1.70508 0.00019 0.00000 0.00773 0.00773 -1.69735 D55 -2.42262 0.00010 0.00000 0.00404 0.00404 -2.41858 D56 1.69083 0.00008 0.00000 0.00521 0.00521 1.69604 D57 3.13790 0.00007 0.00000 0.00296 0.00296 3.14086 D58 2.42036 -0.00002 0.00000 -0.00073 -0.00073 2.41963 D59 2.45876 0.00003 0.00000 0.00270 0.00270 2.46146 D60 1.42952 0.00004 0.00000 0.00329 0.00329 1.43280 D61 1.98915 0.00000 0.00000 -0.00357 -0.00358 1.98557 D62 -1.68056 0.00004 0.00000 0.00279 0.00279 -1.67778 D63 -2.70981 0.00005 0.00000 0.00337 0.00337 -2.70644 D64 -2.15017 0.00001 0.00000 -0.00348 -0.00349 -2.15367 D65 -2.07779 0.00000 0.00000 0.00513 0.00513 -2.07267 D66 -3.10704 0.00001 0.00000 0.00571 0.00571 -3.10133 D67 -2.54741 -0.00003 0.00000 -0.00115 -0.00115 -2.54856 D68 -2.53821 0.00005 0.00000 0.00698 0.00699 -2.53122 D69 2.71573 0.00006 0.00000 0.00756 0.00757 2.72330 D70 -3.00782 0.00002 0.00000 0.00070 0.00071 -3.00711 D71 -0.90683 0.00000 0.00000 0.00307 0.00307 -0.90376 D72 -2.03620 0.00022 0.00000 0.00709 0.00708 -2.02912 D73 2.54916 -0.00003 0.00000 0.00022 0.00022 2.54938 D74 3.00704 -0.00003 0.00000 0.00099 0.00099 3.00803 D75 -1.98160 -0.00003 0.00000 -0.00146 -0.00146 -1.98306 D76 2.15878 -0.00005 0.00000 -0.00243 -0.00243 2.15635 D77 3.09408 -0.00008 0.00000 0.00436 0.00434 3.09842 D78 -2.73123 -0.00008 0.00000 0.00513 0.00511 -2.72612 D79 -1.43669 -0.00008 0.00000 0.00268 0.00266 -1.43403 D80 2.70370 -0.00010 0.00000 0.00171 0.00169 2.70538 D81 2.06460 0.00005 0.00000 0.00579 0.00581 2.07041 D82 2.52248 0.00005 0.00000 0.00656 0.00658 2.52906 D83 -2.46616 0.00005 0.00000 0.00411 0.00413 -2.46204 D84 1.67422 0.00003 0.00000 0.00314 0.00316 1.67737 D85 2.03395 -0.00005 0.00000 -0.00431 -0.00430 2.02964 D86 -0.41797 -0.00009 0.00000 0.00500 0.00500 -0.41297 D87 -0.06395 -0.00010 0.00000 0.00638 0.00637 -0.05758 D88 1.60508 -0.00006 0.00000 0.00635 0.00635 1.61143 D89 -1.17892 -0.00011 0.00000 0.00375 0.00375 -1.17517 D90 -2.33728 -0.00012 0.00000 -0.00372 -0.00372 -2.34099 D91 -1.98326 -0.00013 0.00000 -0.00234 -0.00235 -1.98560 D92 -0.31422 -0.00009 0.00000 -0.00237 -0.00237 -0.31659 D93 -3.09822 -0.00014 0.00000 -0.00497 -0.00497 -3.10319 D94 1.39160 -0.00015 0.00000 -0.00454 -0.00456 1.38705 D95 1.74562 -0.00016 0.00000 -0.00316 -0.00319 1.74244 D96 -2.86853 -0.00012 0.00000 -0.00319 -0.00321 -2.87173 D97 0.63066 -0.00017 0.00000 -0.00579 -0.00581 0.62485 D98 0.40318 0.00007 0.00000 0.00631 0.00632 0.40950 D99 -1.39458 -0.00001 0.00000 0.00403 0.00403 -1.39054 D100 2.33363 0.00006 0.00000 0.00498 0.00498 2.33861 D101 0.04660 0.00006 0.00000 0.00695 0.00695 0.05355 D102 -1.75115 -0.00002 0.00000 0.00467 0.00467 -1.74649 D103 1.97705 0.00006 0.00000 0.00561 0.00561 1.98266 D104 1.16722 0.00010 0.00000 0.00550 0.00549 1.17271 D105 -0.63054 0.00001 0.00000 0.00322 0.00321 -0.62733 D106 3.09767 0.00009 0.00000 0.00416 0.00415 3.10182 D107 -1.61677 0.00004 0.00000 0.00293 0.00292 -1.61385 D108 2.86866 -0.00004 0.00000 0.00065 0.00064 2.86930 D109 0.31368 0.00003 0.00000 0.00159 0.00159 0.31527 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.017670 0.001800 NO RMS Displacement 0.002677 0.001200 NO Predicted change in Energy=-2.284613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045945 -0.107493 -0.064721 2 1 0 -0.023810 0.025575 1.000929 3 1 0 0.897751 0.081382 -0.545952 4 6 0 -1.220203 0.174720 -0.751468 5 1 0 -1.169277 0.288456 -1.820080 6 6 0 -2.455884 -0.101672 -0.179053 7 1 0 -2.578450 0.029965 0.880077 8 1 0 -3.348826 0.092560 -0.747180 9 1 0 -3.405745 -2.311839 0.321927 10 6 0 -2.462034 -2.121194 -0.158478 11 1 0 -2.484068 -2.252008 -1.224414 12 6 0 -1.288397 -2.402672 0.529787 13 1 0 -1.340732 -2.515166 1.598478 14 6 0 -0.052300 -2.126864 -0.041307 15 1 0 0.071367 -2.260758 -1.099928 16 1 0 0.839777 -2.320449 0.528397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074154 0.000000 3 H 1.076020 1.801452 0.000000 4 C 1.389297 2.127087 2.129948 0.000000 5 H 2.121304 3.056025 2.436983 1.075853 0.000000 6 C 2.412657 2.706203 3.378609 1.389590 2.121445 7 H 2.706495 2.557501 3.757682 2.127846 3.056703 8 H 3.378578 3.757140 4.251357 2.130212 2.437196 9 H 4.036941 4.166777 5.000080 3.480193 4.043701 10 C 3.146627 3.449315 4.036041 2.676752 3.199774 11 H 3.447938 4.023979 4.164340 2.776696 2.921892 12 C 2.676746 2.778046 3.479509 2.879100 3.574665 13 H 3.199937 2.923476 4.043693 3.573830 4.424503 14 C 2.019517 2.391665 2.456342 2.676867 3.200850 15 H 2.392063 3.106441 2.544685 2.778692 2.925116 16 H 2.456311 2.544188 2.631801 3.479575 4.044505 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.076029 1.801489 0.000000 9 H 2.457245 2.545583 2.631988 0.000000 10 C 2.019636 2.391575 2.456354 1.075976 0.000000 11 H 2.391133 3.105671 2.544122 1.801177 1.074159 12 C 2.675833 2.775727 3.478821 2.129464 1.389374 13 H 3.198145 2.919886 4.041632 2.436227 2.121185 14 C 3.146044 3.447070 4.036233 3.378128 2.412587 15 H 3.449154 4.023600 4.166564 3.756938 2.706275 16 H 4.035448 4.163220 4.999410 4.250548 3.378380 11 12 13 14 15 11 H 0.000000 12 C 2.128274 0.000000 13 H 3.056990 1.075869 0.000000 14 C 2.707194 1.389300 2.121257 0.000000 15 H 2.558480 2.127220 3.056164 1.074196 0.000000 16 H 3.758321 2.129763 2.436721 1.076030 1.801516 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 -0.980902 1.203180 0.255976 2 1 0 -0.827931 1.276660 1.316640 3 1 0 -1.307709 2.121096 -0.200584 4 6 0 -1.412815 -0.004880 -0.277118 5 1 0 -1.805903 -0.006955 -1.278585 6 6 0 -0.972108 -1.209460 0.257416 7 1 0 -0.816801 -1.280816 1.318026 8 1 0 -1.293039 -2.130234 -0.197576 9 1 0 1.309068 -2.120905 0.197792 10 6 0 0.980772 -1.202944 -0.257505 11 1 0 0.825551 -1.276350 -1.317851 12 6 0 1.412389 0.004566 0.277274 13 1 0 1.804327 0.005231 1.279211 14 6 0 0.972588 1.209629 -0.256161 15 1 0 0.819571 1.282123 -1.316929 16 1 0 1.293327 2.129613 0.200561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902403 4.0350128 2.4717671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7648153961 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=4687320. SCF Done: E(RHF) = -231.619321387 A.U. after 14 cycles Convg = 0.8621D-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 0.000007188 0.000075092 -0.000032807 2 1 0.000022492 -0.000052555 0.000081695 3 1 0.000002115 0.000029092 0.000038026 4 6 -0.000260763 -0.000125749 0.000047261 5 1 -0.000008532 -0.000048083 -0.000002169 6 6 0.000124743 0.000134799 -0.000075031 7 1 0.000037411 0.000021940 -0.000043751 8 1 0.000003635 0.000024769 0.000028211 9 1 -0.000082343 0.000081080 -0.000025896 10 6 -0.000001509 -0.000037312 0.000203915 11 1 0.000136837 -0.000100892 -0.000032314 12 6 -0.000031885 0.000044894 -0.000146506 13 1 -0.000012037 -0.000010215 -0.000019467 14 6 0.000031653 -0.000095498 0.000076549 15 1 0.000009446 0.000058718 -0.000043734 16 1 0.000021548 -0.000000079 -0.000053981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260763 RMS 0.000077581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121683 RMS 0.000020368 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02428 0.00102 0.00501 0.00643 0.00746 Eigenvalues --- 0.00797 0.00900 0.00942 0.01105 0.01203 Eigenvalues --- 0.01219 0.01248 0.01337 0.01374 0.01529 Eigenvalues --- 0.01586 0.01734 0.01957 0.02147 0.02576 Eigenvalues --- 0.03131 0.03431 0.03662 0.04617 0.05824 Eigenvalues --- 0.06000 0.06301 0.07588 0.18412 0.23063 Eigenvalues --- 0.23660 0.26466 0.26599 0.27613 0.28502 Eigenvalues --- 0.29099 0.31499 0.31629 0.32007 0.33668 Eigenvalues --- 0.39054 0.39099 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R7 1 0.31519 -0.30007 -0.20895 0.19480 0.17315 R26 R9 R6 R24 D106 1 -0.16424 0.15242 0.14865 -0.14536 -0.13193 RFO step: Lambda0=2.477752794D-08 Lambda=-2.23581672D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080499 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02986 0.00004 0.00000 0.00018 0.00018 2.03004 R2 2.03338 -0.00001 0.00000 -0.00008 -0.00008 2.03331 R3 2.62539 0.00004 0.00000 -0.00005 -0.00005 2.62534 R4 5.05832 -0.00001 0.00000 -0.00021 -0.00021 5.05811 R5 3.81633 0.00001 0.00000 0.00157 0.00157 3.81790 R6 4.52034 0.00000 0.00000 0.00032 0.00032 4.52066 R7 4.64176 0.00000 0.00000 0.00137 0.00137 4.64312 R8 5.24975 0.00000 0.00000 -0.00264 -0.00264 5.24711 R9 4.51959 0.00001 0.00000 0.00096 0.00096 4.52055 R10 4.64181 0.00001 0.00000 0.00143 0.00143 4.64324 R11 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62595 -0.00012 0.00000 -0.00063 -0.00063 2.62531 R13 5.05833 -0.00005 0.00000 0.00007 0.00007 5.05839 R14 5.24720 -0.00004 0.00000 0.00069 0.00069 5.24789 R15 5.44071 -0.00004 0.00000 -0.00022 -0.00022 5.44049 R16 5.05854 0.00002 0.00000 -0.00034 -0.00035 5.05820 R17 5.25097 0.00000 0.00000 -0.00361 -0.00362 5.24735 R18 2.03012 -0.00003 0.00000 -0.00011 -0.00011 2.03001 R19 2.03340 -0.00002 0.00000 -0.00007 -0.00007 2.03333 R20 4.64352 0.00001 0.00000 -0.00030 -0.00030 4.64322 R21 3.81656 0.00003 0.00000 0.00137 0.00137 3.81793 R22 4.51859 0.00005 0.00000 0.00196 0.00196 4.52055 R23 5.05659 0.00000 0.00000 0.00184 0.00184 5.05843 R24 4.51942 0.00000 0.00000 0.00102 0.00102 4.52045 R25 5.24536 0.00000 0.00000 0.00249 0.00249 5.24786 R26 4.64184 0.00002 0.00000 0.00152 0.00152 4.64336 R27 2.03330 0.00002 0.00000 0.00005 0.00005 2.03336 R28 2.02987 0.00001 0.00000 0.00014 0.00014 2.03001 R29 2.62554 -0.00004 0.00000 -0.00019 -0.00019 2.62535 R30 2.03310 -0.00002 0.00000 -0.00003 -0.00003 2.03306 R31 2.62540 0.00003 0.00000 -0.00004 -0.00004 2.62536 R32 2.02994 0.00002 0.00000 0.00008 0.00008 2.03001 R33 2.03340 -0.00001 0.00000 -0.00007 -0.00007 2.03333 A1 1.98654 -0.00002 0.00000 -0.00010 -0.00010 1.98644 A2 2.07448 0.00002 0.00000 0.00030 0.00030 2.07478 A3 2.14105 -0.00001 0.00000 -0.00013 -0.00014 2.14091 A4 1.43500 -0.00001 0.00000 0.00071 0.00071 1.43571 A5 2.07664 0.00002 0.00000 0.00045 0.00045 2.07709 A6 2.28753 0.00001 0.00000 0.00021 0.00020 2.28773 A7 1.49217 0.00000 0.00000 0.00093 0.00093 1.49310 A8 1.52066 0.00000 0.00000 -0.00088 -0.00088 1.51978 A9 2.22326 -0.00001 0.00000 -0.00096 -0.00096 2.22230 A10 0.85930 0.00001 0.00000 0.00005 0.00005 0.85935 A11 0.85163 0.00001 0.00000 0.00009 0.00009 0.85172 A12 0.76096 0.00000 0.00000 -0.00018 -0.00018 0.76079 A13 2.06287 -0.00001 0.00000 -0.00005 -0.00005 2.06281 A14 2.10316 0.00002 0.00000 0.00000 0.00000 2.10316 A15 1.67939 0.00000 0.00000 -0.00003 -0.00003 1.67937 A16 1.86647 -0.00002 0.00000 -0.00007 -0.00007 1.86639 A17 2.06267 -0.00001 0.00000 0.00016 0.00016 2.06283 A18 1.90994 0.00000 0.00000 -0.00013 -0.00013 1.90981 A19 1.51553 -0.00001 0.00000 -0.00011 -0.00011 1.51541 A20 2.13860 -0.00001 0.00000 -0.00086 -0.00086 2.13775 A21 1.91108 -0.00001 0.00000 -0.00148 -0.00148 1.90959 A22 1.51687 -0.00002 0.00000 -0.00170 -0.00170 1.51517 A23 1.67868 0.00002 0.00000 0.00082 0.00082 1.67950 A24 1.86571 0.00003 0.00000 0.00071 0.00071 1.86642 A25 0.93498 0.00001 0.00000 -0.00006 -0.00006 0.93492 A26 1.03752 0.00001 0.00000 0.00016 0.00016 1.03768 A27 0.77079 -0.00002 0.00000 -0.00041 -0.00041 0.77038 A28 1.03833 -0.00002 0.00000 -0.00070 -0.00070 1.03763 A29 0.95721 -0.00002 0.00000 -0.00063 -0.00063 0.95658 A30 0.77013 0.00001 0.00000 0.00031 0.00031 0.77044 A31 2.07510 -0.00001 0.00000 -0.00031 -0.00031 2.07479 A32 2.07663 0.00000 0.00000 0.00034 0.00034 2.07697 A33 2.22261 0.00001 0.00000 -0.00023 -0.00023 2.22238 A34 1.98639 0.00001 0.00000 0.00011 0.00011 1.98650 A35 1.43549 0.00001 0.00000 -0.00004 -0.00004 1.43545 A36 2.14107 0.00000 0.00000 -0.00024 -0.00024 2.14083 A37 1.52000 -0.00001 0.00000 0.00006 0.00006 1.52006 A38 1.49244 0.00003 0.00000 0.00048 0.00048 1.49292 A39 2.28784 -0.00001 0.00000 -0.00013 -0.00013 2.28771 A40 0.76079 0.00001 0.00000 0.00002 0.00002 0.76080 A41 0.85157 0.00000 0.00000 0.00010 0.00010 0.85167 A42 0.86009 -0.00003 0.00000 -0.00080 -0.00080 0.85930 A43 0.85963 -0.00003 0.00000 -0.00032 -0.00032 0.85932 A44 0.85182 -0.00002 0.00000 -0.00017 -0.00017 0.85164 A45 2.28867 -0.00004 0.00000 -0.00106 -0.00106 2.28761 A46 0.76102 -0.00001 0.00000 -0.00024 -0.00024 0.76078 A47 1.49351 0.00000 0.00000 -0.00070 -0.00070 1.49281 A48 2.14061 0.00001 0.00000 0.00029 0.00029 2.14090 A49 1.52082 -0.00002 0.00000 -0.00084 -0.00084 1.51998 A50 1.43490 0.00004 0.00000 0.00064 0.00064 1.43554 A51 2.22216 -0.00001 0.00000 0.00020 0.00020 2.22235 A52 1.98613 0.00003 0.00000 0.00042 0.00042 1.98655 A53 2.07580 0.00003 0.00000 0.00120 0.00121 2.07701 A54 2.07629 -0.00007 0.00000 -0.00157 -0.00157 2.07472 A55 0.93520 -0.00001 0.00000 -0.00029 -0.00029 0.93491 A56 1.03827 -0.00002 0.00000 -0.00063 -0.00063 1.03763 A57 1.67936 0.00001 0.00000 0.00012 0.00012 1.67948 A58 1.91013 0.00000 0.00000 -0.00056 -0.00056 1.90956 A59 0.77016 0.00002 0.00000 0.00029 0.00029 0.77045 A60 1.03781 0.00001 0.00000 -0.00015 -0.00015 1.03767 A61 0.95711 -0.00001 0.00000 -0.00053 -0.00053 0.95658 A62 1.86654 0.00001 0.00000 -0.00014 -0.00014 1.86640 A63 1.51584 -0.00001 0.00000 -0.00073 -0.00073 1.51511 A64 0.77075 -0.00003 0.00000 -0.00036 -0.00036 0.77039 A65 2.13744 0.00000 0.00000 0.00026 0.00026 2.13771 A66 1.90904 0.00000 0.00000 0.00074 0.00074 1.90977 A67 1.67960 0.00000 0.00000 -0.00021 -0.00021 1.67939 A68 1.51444 0.00001 0.00000 0.00093 0.00093 1.51537 A69 1.86649 -0.00001 0.00000 -0.00006 -0.00006 1.86643 A70 2.06254 -0.00001 0.00000 0.00027 0.00027 2.06281 A71 2.10333 0.00002 0.00000 -0.00014 -0.00014 2.10320 A72 2.06276 0.00000 0.00000 0.00003 0.00003 2.06279 A73 0.76099 0.00000 0.00000 -0.00022 -0.00022 0.76077 A74 0.85926 0.00002 0.00000 0.00008 0.00008 0.85934 A75 2.14155 0.00000 0.00000 -0.00054 -0.00054 2.14101 A76 1.49203 -0.00001 0.00000 0.00096 0.00096 1.49299 A77 0.85168 0.00001 0.00000 0.00003 0.00003 0.85171 A78 2.22314 -0.00002 0.00000 -0.00091 -0.00091 2.22222 A79 1.43545 -0.00001 0.00000 0.00037 0.00037 1.43581 A80 1.52063 0.00000 0.00000 -0.00091 -0.00091 1.51972 A81 2.28743 0.00001 0.00000 0.00020 0.00020 2.28763 A82 2.07463 0.00000 0.00000 0.00016 0.00016 2.07480 A83 2.07632 0.00002 0.00000 0.00073 0.00073 2.07705 A84 1.98658 -0.00001 0.00000 -0.00008 -0.00008 1.98650 D1 2.86853 0.00003 0.00000 0.00254 0.00254 2.87107 D2 -0.62787 0.00004 0.00000 0.00291 0.00291 -0.62497 D3 -1.39033 0.00002 0.00000 0.00235 0.00235 -1.38798 D4 -1.74594 0.00000 0.00000 0.00234 0.00234 -1.74360 D5 0.31428 0.00001 0.00000 0.00139 0.00139 0.31567 D6 3.10106 0.00002 0.00000 0.00176 0.00176 3.10282 D7 2.33860 0.00001 0.00000 0.00120 0.00120 2.33981 D8 1.98299 -0.00001 0.00000 0.00120 0.00120 1.98418 D9 -1.61532 0.00001 0.00000 0.00314 0.00313 -1.61218 D10 1.17146 0.00002 0.00000 0.00350 0.00350 1.17497 D11 0.40901 0.00001 0.00000 0.00295 0.00295 0.41195 D12 0.05339 -0.00001 0.00000 0.00294 0.00294 0.05633 D13 -2.54885 0.00000 0.00000 -0.00113 -0.00113 -2.54998 D14 -3.00771 0.00000 0.00000 -0.00113 -0.00113 -3.00884 D15 -2.15367 -0.00001 0.00000 -0.00223 -0.00223 -2.15590 D16 1.98572 0.00000 0.00000 -0.00238 -0.00238 1.98334 D17 -2.07265 0.00001 0.00000 0.00186 0.00186 -2.07078 D18 -2.53150 0.00001 0.00000 0.00187 0.00187 -2.52964 D19 -1.67747 -0.00001 0.00000 0.00077 0.00077 -1.67670 D20 2.46192 0.00000 0.00000 0.00061 0.00061 2.46253 D21 -3.10128 0.00002 0.00000 0.00218 0.00218 -3.09909 D22 2.72305 0.00002 0.00000 0.00218 0.00218 2.72523 D23 -2.70610 0.00000 0.00000 0.00109 0.00109 -2.70501 D24 1.43329 0.00001 0.00000 0.00093 0.00093 1.43422 D25 0.90375 0.00002 0.00000 -0.00106 -0.00106 0.90269 D26 0.62607 -0.00001 0.00000 -0.00084 -0.00084 0.62523 D27 -3.10206 -0.00001 0.00000 -0.00057 -0.00057 -3.10262 D28 -1.17407 -0.00001 0.00000 -0.00033 -0.00033 -1.17439 D29 -2.87029 0.00000 0.00000 -0.00052 -0.00052 -2.87081 D30 -0.31523 0.00000 0.00000 -0.00024 -0.00024 -0.31548 D31 1.61276 0.00000 0.00000 0.00000 0.00000 1.61275 D32 1.38774 0.00001 0.00000 0.00066 0.00066 1.38841 D33 -2.34039 0.00000 0.00000 0.00094 0.00094 -2.33945 D34 -0.41240 0.00000 0.00000 0.00118 0.00118 -0.41122 D35 1.74309 0.00001 0.00000 0.00104 0.00104 1.74413 D36 -1.98504 0.00000 0.00000 0.00132 0.00132 -1.98372 D37 -0.05705 0.00000 0.00000 0.00156 0.00156 -0.05549 D38 1.67714 0.00000 0.00000 -0.00038 -0.00038 1.67676 D39 2.70559 0.00001 0.00000 -0.00047 -0.00047 2.70512 D40 2.15558 0.00004 0.00000 -0.00039 -0.00039 2.15519 D41 -2.46194 -0.00001 0.00000 -0.00050 -0.00050 -2.46243 D42 -1.43349 0.00000 0.00000 -0.00059 -0.00059 -1.43407 D43 -1.98350 0.00003 0.00000 -0.00051 -0.00051 -1.98401 D44 2.06998 0.00001 0.00000 0.00130 0.00130 2.07128 D45 3.09842 0.00002 0.00000 0.00121 0.00121 3.09964 D46 2.54841 0.00004 0.00000 0.00129 0.00129 2.54970 D47 2.52866 0.00000 0.00000 0.00150 0.00150 2.53016 D48 -2.72608 0.00001 0.00000 0.00142 0.00141 -2.72467 D49 3.00709 0.00004 0.00000 0.00150 0.00150 3.00858 D50 2.41955 -0.00001 0.00000 0.00002 0.00002 2.41958 D51 -2.41881 -0.00002 0.00000 -0.00082 -0.00082 -2.41963 D52 -3.14004 0.00001 0.00000 -0.00185 -0.00185 3.14130 D53 3.14102 -0.00004 0.00000 0.00082 0.00082 -3.14135 D54 -1.69735 -0.00005 0.00000 -0.00002 -0.00002 -1.69737 D55 -2.41858 -0.00002 0.00000 -0.00105 -0.00105 -2.41963 D56 1.69604 -0.00002 0.00000 0.00179 0.00179 1.69784 D57 3.14086 -0.00002 0.00000 0.00095 0.00095 -3.14137 D58 2.41963 0.00000 0.00000 -0.00008 -0.00008 2.41955 D59 2.46146 0.00000 0.00000 0.00111 0.00111 2.46258 D60 1.43280 0.00001 0.00000 0.00147 0.00147 1.43428 D61 1.98557 -0.00001 0.00000 -0.00212 -0.00212 1.98345 D62 -1.67778 0.00000 0.00000 0.00116 0.00116 -1.67661 D63 -2.70644 0.00001 0.00000 0.00152 0.00152 -2.70491 D64 -2.15367 -0.00001 0.00000 -0.00207 -0.00207 -2.15574 D65 -2.07267 0.00000 0.00000 0.00196 0.00196 -2.07071 D66 -3.10133 0.00002 0.00000 0.00232 0.00232 -3.09901 D67 -2.54856 0.00000 0.00000 -0.00127 -0.00127 -2.54983 D68 -2.53122 -0.00001 0.00000 0.00165 0.00165 -2.52957 D69 2.72330 0.00000 0.00000 0.00201 0.00201 2.72532 D70 -3.00711 -0.00002 0.00000 -0.00158 -0.00158 -3.00869 D71 -0.90376 -0.00001 0.00000 0.00109 0.00109 -0.90267 D72 -2.02912 -0.00005 0.00000 -0.00001 -0.00001 -2.02913 D73 2.54938 0.00002 0.00000 0.00033 0.00033 2.54971 D74 3.00803 0.00003 0.00000 0.00059 0.00059 3.00862 D75 -1.98306 0.00001 0.00000 -0.00095 -0.00095 -1.98402 D76 2.15635 0.00001 0.00000 -0.00114 -0.00114 2.15521 D77 3.09842 0.00002 0.00000 0.00125 0.00125 3.09967 D78 -2.72612 0.00003 0.00000 0.00151 0.00151 -2.72460 D79 -1.43403 0.00001 0.00000 -0.00003 -0.00003 -1.43406 D80 2.70538 0.00002 0.00000 -0.00022 -0.00022 2.70516 D81 2.07041 0.00000 0.00000 0.00088 0.00088 2.07128 D82 2.52906 0.00000 0.00000 0.00114 0.00114 2.53019 D83 -2.46204 -0.00001 0.00000 -0.00041 -0.00041 -2.46244 D84 1.67737 -0.00001 0.00000 -0.00060 -0.00060 1.67678 D85 2.02964 0.00000 0.00000 -0.00055 -0.00055 2.02909 D86 -0.41297 0.00003 0.00000 0.00177 0.00177 -0.41120 D87 -0.05758 0.00004 0.00000 0.00214 0.00214 -0.05545 D88 1.61143 0.00002 0.00000 0.00128 0.00128 1.61271 D89 -1.17517 0.00002 0.00000 0.00078 0.00078 -1.17439 D90 -2.34099 0.00003 0.00000 0.00166 0.00166 -2.33933 D91 -1.98560 0.00003 0.00000 0.00202 0.00202 -1.98358 D92 -0.31659 0.00002 0.00000 0.00117 0.00116 -0.31542 D93 -3.10319 0.00002 0.00000 0.00067 0.00067 -3.10252 D94 1.38705 0.00002 0.00000 0.00143 0.00143 1.38847 D95 1.74244 0.00003 0.00000 0.00179 0.00179 1.74422 D96 -2.87173 0.00001 0.00000 0.00093 0.00093 -2.87080 D97 0.62485 0.00002 0.00000 0.00043 0.00043 0.62528 D98 0.40950 0.00000 0.00000 0.00248 0.00248 0.41198 D99 -1.39054 0.00002 0.00000 0.00247 0.00247 -1.38807 D100 2.33861 0.00000 0.00000 0.00103 0.00102 2.33963 D101 0.05355 0.00000 0.00000 0.00281 0.00281 0.05636 D102 -1.74649 0.00003 0.00000 0.00280 0.00280 -1.74369 D103 1.98266 0.00000 0.00000 0.00135 0.00135 1.98401 D104 1.17271 0.00000 0.00000 0.00227 0.00227 1.17498 D105 -0.62733 0.00002 0.00000 0.00226 0.00226 -0.62506 D106 3.10182 0.00000 0.00000 0.00081 0.00081 3.10263 D107 -1.61385 0.00000 0.00000 0.00173 0.00173 -1.61212 D108 2.86930 0.00002 0.00000 0.00172 0.00172 2.87102 D109 0.31527 0.00000 0.00000 0.00027 0.00027 0.31553 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004486 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.105519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046397 -0.107109 -0.063828 2 1 0 -0.025409 0.024713 1.002097 3 1 0 0.897818 0.082386 -0.543704 4 6 0 -1.220177 0.174307 -0.751664 5 1 0 -1.168464 0.286935 -1.820353 6 6 0 -2.455943 -0.101114 -0.179776 7 1 0 -2.578594 0.031296 0.879187 8 1 0 -3.348705 0.092823 -0.748214 9 1 0 -3.406098 -2.310624 0.322766 10 6 0 -2.462025 -2.121342 -0.157531 11 1 0 -2.483306 -2.253458 -1.223396 12 6 0 -1.288069 -2.402755 0.530013 13 1 0 -1.339513 -2.515342 1.598719 14 6 0 -0.052404 -2.127331 -0.042153 15 1 0 0.069985 -2.259584 -1.101168 16 1 0 0.840527 -2.321260 0.526023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075979 1.801437 0.000000 4 C 1.389270 2.127328 2.130164 0.000000 5 H 2.121246 3.056397 2.437456 1.075851 0.000000 6 C 2.412342 2.705578 3.378436 1.389256 2.121244 7 H 2.705634 2.556150 3.756682 2.127304 3.056359 8 H 3.378401 3.756664 4.251457 2.130090 2.437337 9 H 4.036400 4.164655 5.000096 3.479588 4.043176 10 C 3.146613 3.447809 4.036593 2.676787 3.199699 11 H 3.448179 4.022952 4.165351 2.777062 2.922116 12 C 2.676637 2.776649 3.479496 2.878985 3.573928 13 H 3.199343 2.921422 4.042748 3.573899 4.424033 14 C 2.020347 2.392171 2.457096 2.676684 3.199416 15 H 2.392231 3.106580 2.545761 2.776779 2.921599 16 H 2.457035 2.545601 2.631561 3.479489 4.042797 6 7 8 9 10 6 C 0.000000 7 H 1.074233 0.000000 8 H 1.075991 1.801469 0.000000 9 H 2.457087 2.545380 2.631892 0.000000 10 C 2.020360 2.392118 2.457161 1.076006 0.000000 11 H 2.392170 3.106451 2.545535 1.801508 1.074233 12 C 2.676805 2.777046 3.479655 2.130138 1.389274 13 H 3.199681 2.922056 4.043201 2.437363 2.121246 14 C 3.146664 3.448213 4.036485 3.378465 2.412389 15 H 3.447937 4.023047 4.164833 3.756773 2.705667 16 H 4.036572 4.165289 5.000114 4.251500 3.378470 11 12 13 14 15 11 H 0.000000 12 C 2.127281 0.000000 13 H 3.056335 1.075851 0.000000 14 C 2.705648 1.389281 2.121241 0.000000 15 H 2.556222 2.127336 3.056385 1.074236 0.000000 16 H 3.756718 2.130159 2.437400 1.075992 1.801469 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 -0.976621 -1.206406 -0.256894 2 1 0 -0.822227 -1.278107 -1.317572 3 1 0 -1.300209 -2.126144 0.198193 4 6 0 -1.412468 -0.000424 0.277630 5 1 0 -1.804393 -0.000667 1.279554 6 6 0 -0.977377 1.205935 -0.256621 7 1 0 -0.823263 1.278043 -1.317294 8 1 0 -1.301461 2.125313 0.198869 9 1 0 1.300196 2.126050 -0.198918 10 6 0 0.976704 1.206473 0.256625 11 1 0 0.822613 1.278464 1.317308 12 6 0 1.412468 0.000329 -0.277612 13 1 0 1.804354 0.000304 -1.279550 14 6 0 0.977302 -1.205915 0.256901 15 1 0 0.823027 -1.277758 1.317572 16 1 0 1.301307 -2.125449 -0.198331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906846 4.0339311 2.4717061 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7616261000 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=4687320. SCF Done: E(RHF) = -231.619322466 A.U. after 13 cycles Convg = 0.7569D-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 0.000000865 0.000003328 0.000015313 2 1 -0.000006603 0.000003408 -0.000007511 3 1 0.000008076 -0.000001769 -0.000010642 4 6 0.000014517 0.000003606 -0.000003409 5 1 0.000000082 -0.000001811 0.000000812 6 6 -0.000009740 0.000008895 0.000004029 7 1 0.000003298 0.000002335 0.000005376 8 1 -0.000006827 -0.000006313 0.000003494 9 1 0.000005697 -0.000000310 -0.000010512 10 6 0.000001827 -0.000013112 0.000000674 11 1 -0.000003860 0.000001664 -0.000006542 12 6 0.000002122 0.000000294 0.000004345 13 1 0.000000753 0.000003468 0.000000743 14 6 -0.000007276 0.000000906 0.000006848 15 1 -0.000003759 -0.000000896 -0.000003294 16 1 0.000000829 -0.000003692 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015313 RMS 0.000005898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009033 RMS 0.000001713 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02438 0.00161 0.00542 0.00599 0.00711 Eigenvalues --- 0.00788 0.00890 0.00940 0.01114 0.01203 Eigenvalues --- 0.01218 0.01244 0.01340 0.01361 0.01502 Eigenvalues --- 0.01592 0.01730 0.01959 0.02152 0.02588 Eigenvalues --- 0.03132 0.03431 0.03690 0.04616 0.05834 Eigenvalues --- 0.06040 0.06332 0.07634 0.18442 0.23080 Eigenvalues --- 0.23666 0.26470 0.26600 0.27626 0.28505 Eigenvalues --- 0.29093 0.31499 0.31631 0.32010 0.33669 Eigenvalues --- 0.39054 0.39100 Eigenvectors required to have negative eigenvalues: R5 R21 R20 R10 R7 1 0.31124 -0.30407 -0.21223 0.19357 0.17004 R26 R24 R9 R6 D106 1 -0.16439 -0.15035 0.14823 0.14724 -0.13276 RFO step: Lambda0=2.868173754D-11 Lambda=-2.70340167D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012993 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R3 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62533 R4 5.05811 0.00000 0.00000 0.00027 0.00027 5.05838 R5 3.81790 0.00000 0.00000 0.00022 0.00022 3.81812 R6 4.52066 0.00000 0.00000 0.00007 0.00007 4.52073 R7 4.64312 0.00000 0.00000 0.00023 0.00023 4.64335 R8 5.24711 0.00000 0.00000 0.00046 0.00046 5.24756 R9 4.52055 0.00000 0.00000 0.00023 0.00023 4.52078 R10 4.64324 0.00000 0.00000 0.00010 0.00010 4.64334 R11 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R12 2.62531 0.00001 0.00000 0.00005 0.00005 2.62536 R13 5.05839 0.00000 0.00000 -0.00001 -0.00001 5.05839 R14 5.24789 0.00000 0.00000 -0.00033 -0.00033 5.24755 R15 5.44049 0.00000 0.00000 0.00010 0.00010 5.44059 R16 5.05820 0.00000 0.00000 0.00019 0.00019 5.05839 R17 5.24735 0.00000 0.00000 0.00018 0.00018 5.24753 R18 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R20 4.64322 0.00000 0.00000 0.00004 0.00004 4.64326 R21 3.81793 0.00000 0.00000 0.00017 0.00017 3.81810 R22 4.52055 0.00000 0.00000 0.00020 0.00020 4.52074 R23 5.05843 0.00000 0.00000 -0.00008 -0.00008 5.05834 R24 4.52045 0.00000 0.00000 0.00035 0.00035 4.52079 R25 5.24786 0.00000 0.00000 -0.00030 -0.00030 5.24756 R26 4.64336 0.00000 0.00000 -0.00012 -0.00012 4.64325 R27 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R28 2.03001 0.00000 0.00000 0.00002 0.00002 2.03002 R29 2.62535 0.00000 0.00000 -0.00002 -0.00002 2.62533 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62536 0.00000 0.00000 -0.00004 -0.00004 2.62532 R32 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R33 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98644 0.00000 0.00000 0.00008 0.00008 1.98652 A2 2.07478 0.00000 0.00000 -0.00005 -0.00005 2.07473 A3 2.14091 0.00000 0.00000 0.00001 0.00001 2.14093 A4 1.43571 0.00000 0.00000 0.00000 0.00000 1.43571 A5 2.07709 0.00000 0.00000 0.00000 0.00000 2.07709 A6 2.28773 0.00000 0.00000 -0.00012 -0.00012 2.28761 A7 1.49310 0.00000 0.00000 -0.00012 -0.00012 1.49297 A8 1.51978 0.00000 0.00000 0.00001 0.00001 1.51979 A9 2.22230 0.00000 0.00000 -0.00003 -0.00003 2.22227 A10 0.85935 0.00000 0.00000 -0.00006 -0.00006 0.85929 A11 0.85172 0.00000 0.00000 -0.00005 -0.00005 0.85168 A12 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A13 2.06281 0.00000 0.00000 0.00003 0.00003 2.06284 A14 2.10316 0.00000 0.00000 -0.00006 -0.00006 2.10310 A15 1.67937 0.00000 0.00000 0.00006 0.00006 1.67943 A16 1.86639 0.00000 0.00000 0.00001 0.00001 1.86640 A17 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 A18 1.90981 0.00000 0.00000 -0.00023 -0.00023 1.90958 A19 1.51541 0.00000 0.00000 -0.00025 -0.00025 1.51516 A20 2.13775 0.00000 0.00000 -0.00012 -0.00012 2.13763 A21 1.90959 0.00000 0.00000 0.00000 0.00000 1.90959 A22 1.51517 0.00000 0.00000 0.00001 0.00001 1.51518 A23 1.67950 0.00000 0.00000 -0.00009 -0.00009 1.67941 A24 1.86642 0.00000 0.00000 -0.00003 -0.00003 1.86639 A25 0.93492 0.00000 0.00000 -0.00005 -0.00005 0.93488 A26 1.03768 0.00000 0.00000 -0.00009 -0.00009 1.03759 A27 0.77038 0.00000 0.00000 0.00002 0.00002 0.77041 A28 1.03763 0.00000 0.00000 -0.00003 -0.00003 1.03760 A29 0.95658 0.00000 0.00000 -0.00008 -0.00008 0.95650 A30 0.77044 0.00000 0.00000 -0.00004 -0.00004 0.77040 A31 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A32 2.07697 0.00000 0.00000 0.00012 0.00012 2.07709 A33 2.22238 0.00000 0.00000 -0.00009 -0.00009 2.22228 A34 1.98650 0.00000 0.00000 0.00002 0.00002 1.98652 A35 1.43545 0.00000 0.00000 0.00027 0.00027 1.43572 A36 2.14083 0.00000 0.00000 0.00012 0.00012 2.14095 A37 1.52006 0.00000 0.00000 -0.00032 -0.00032 1.51974 A38 1.49292 0.00000 0.00000 0.00001 0.00001 1.49293 A39 2.28771 0.00000 0.00000 -0.00013 -0.00013 2.28758 A40 0.76080 0.00000 0.00000 -0.00003 -0.00003 0.76077 A41 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A42 0.85930 0.00000 0.00000 0.00001 0.00001 0.85930 A43 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85929 A44 0.85164 0.00000 0.00000 0.00005 0.00005 0.85169 A45 2.28761 0.00000 0.00000 -0.00003 -0.00003 2.28759 A46 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A47 1.49281 0.00000 0.00000 0.00014 0.00014 1.49295 A48 2.14090 0.00000 0.00000 0.00001 0.00001 2.14091 A49 1.51998 0.00000 0.00000 -0.00024 -0.00024 1.51975 A50 1.43554 0.00000 0.00000 0.00015 0.00015 1.43569 A51 2.22235 0.00000 0.00000 -0.00008 -0.00008 2.22228 A52 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98650 A53 2.07701 0.00000 0.00000 0.00009 0.00009 2.07710 A54 2.07472 0.00000 0.00000 0.00004 0.00004 2.07476 A55 0.93491 0.00000 0.00000 -0.00003 -0.00003 0.93488 A56 1.03763 0.00000 0.00000 -0.00005 -0.00005 1.03759 A57 1.67948 0.00000 0.00000 -0.00005 -0.00005 1.67943 A58 1.90956 0.00000 0.00000 0.00005 0.00005 1.90961 A59 0.77045 0.00000 0.00000 -0.00006 -0.00006 0.77040 A60 1.03767 0.00000 0.00000 -0.00008 -0.00008 1.03758 A61 0.95658 0.00000 0.00000 -0.00010 -0.00010 0.95647 A62 1.86640 0.00000 0.00000 -0.00001 -0.00001 1.86639 A63 1.51511 0.00000 0.00000 0.00008 0.00008 1.51519 A64 0.77039 0.00000 0.00000 0.00001 0.00001 0.77041 A65 2.13771 0.00000 0.00000 -0.00005 -0.00005 2.13766 A66 1.90977 0.00000 0.00000 -0.00017 -0.00017 1.90960 A67 1.67939 0.00000 0.00000 0.00004 0.00004 1.67944 A68 1.51537 0.00000 0.00000 -0.00019 -0.00019 1.51518 A69 1.86643 0.00000 0.00000 -0.00004 -0.00004 1.86640 A70 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A71 2.10320 0.00000 0.00000 -0.00006 -0.00006 2.10314 A72 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A73 0.76077 0.00000 0.00000 -0.00001 -0.00001 0.76076 A74 0.85934 0.00000 0.00000 -0.00006 -0.00006 0.85928 A75 2.14101 0.00000 0.00000 -0.00011 -0.00011 2.14090 A76 1.49299 0.00000 0.00000 0.00000 0.00000 1.49298 A77 0.85171 0.00000 0.00000 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0.00000 0.00000 -0.00034 -0.00034 0.05599 D13 -2.54998 0.00000 0.00000 0.00005 0.00005 -2.54993 D14 -3.00884 0.00000 0.00000 0.00000 0.00000 -3.00884 D15 -2.15590 0.00000 0.00000 0.00032 0.00032 -2.15558 D16 1.98334 0.00000 0.00000 0.00031 0.00031 1.98365 D17 -2.07078 0.00000 0.00000 -0.00020 -0.00020 -2.07098 D18 -2.52964 0.00000 0.00000 -0.00024 -0.00024 -2.52988 D19 -1.67670 0.00000 0.00000 0.00008 0.00008 -1.67662 D20 2.46253 0.00000 0.00000 0.00007 0.00007 2.46260 D21 -3.09909 0.00000 0.00000 -0.00022 -0.00022 -3.09931 D22 2.72523 0.00000 0.00000 -0.00027 -0.00027 2.72497 D23 -2.70501 0.00000 0.00000 0.00006 0.00006 -2.70496 D24 1.43422 0.00000 0.00000 0.00004 0.00004 1.43426 D25 0.90269 0.00000 0.00000 0.00011 0.00011 0.90279 D26 0.62523 0.00000 0.00000 -0.00020 -0.00020 0.62503 D27 -3.10262 0.00000 0.00000 -0.00003 -0.00003 -3.10265 D28 -1.17439 0.00000 0.00000 -0.00048 -0.00048 -1.17488 D29 -2.87081 0.00000 0.00000 -0.00026 -0.00026 -2.87107 D30 -0.31548 0.00000 0.00000 -0.00009 -0.00009 -0.31557 D31 1.61275 0.00000 0.00000 -0.00054 -0.00054 1.61221 D32 1.38841 0.00000 0.00000 -0.00020 -0.00020 1.38820 D33 -2.33945 0.00000 0.00000 -0.00004 -0.00004 -2.33948 D34 -0.41122 0.00000 0.00000 -0.00049 -0.00049 -0.41170 D35 1.74413 0.00000 0.00000 -0.00025 -0.00025 1.74388 D36 -1.98372 0.00000 0.00000 -0.00009 -0.00009 -1.98381 D37 -0.05549 0.00000 0.00000 -0.00054 -0.00054 -0.05603 D38 1.67676 0.00000 0.00000 -0.00017 -0.00017 1.67659 D39 2.70512 0.00000 0.00000 -0.00020 -0.00020 2.70493 D40 2.15519 0.00000 0.00000 0.00037 0.00037 2.15556 D41 -2.46243 0.00000 0.00000 -0.00019 -0.00019 -2.46262 D42 -1.43407 0.00000 0.00000 -0.00021 -0.00021 -1.43429 D43 -1.98401 0.00000 0.00000 0.00036 0.00036 -1.98365 D44 2.07128 0.00000 0.00000 -0.00034 -0.00034 2.07094 D45 3.09964 0.00000 0.00000 -0.00036 -0.00036 3.09928 D46 2.54970 0.00000 0.00000 0.00021 0.00021 2.54991 D47 2.53016 0.00000 0.00000 -0.00032 -0.00032 2.52984 D48 -2.72467 0.00000 0.00000 -0.00035 -0.00035 -2.72501 D49 3.00858 0.00000 0.00000 0.00022 0.00022 3.00881 D50 2.41958 0.00000 0.00000 0.00010 0.00010 2.41968 D51 -2.41963 0.00000 0.00000 -0.00003 -0.00003 -2.41967 D52 3.14130 0.00000 0.00000 0.00031 0.00031 -3.14157 D53 -3.14135 0.00000 0.00000 -0.00022 -0.00022 -3.14157 D54 -1.69737 0.00000 0.00000 -0.00036 -0.00036 -1.69773 D55 -2.41963 0.00000 0.00000 -0.00001 -0.00001 -2.41964 D56 1.69784 0.00000 0.00000 -0.00011 -0.00011 1.69773 D57 -3.14137 0.00000 0.00000 -0.00025 -0.00025 3.14157 D58 2.41955 0.00000 0.00000 0.00010 0.00010 2.41966 D59 2.46258 0.00000 0.00000 0.00005 0.00005 2.46263 D60 1.43428 0.00000 0.00000 0.00002 0.00002 1.43430 D61 1.98345 0.00000 0.00000 0.00023 0.00023 1.98368 D62 -1.67661 0.00000 0.00000 0.00002 0.00002 -1.67659 D63 -2.70491 0.00000 0.00000 -0.00001 -0.00001 -2.70493 D64 -2.15574 0.00000 0.00000 0.00020 0.00020 -2.15554 D65 -2.07071 0.00000 0.00000 -0.00025 -0.00025 -2.07096 D66 -3.09901 0.00000 0.00000 -0.00028 -0.00028 -3.09929 D67 -2.54983 0.00000 0.00000 -0.00007 -0.00007 -2.54991 D68 -2.52957 0.00000 0.00000 -0.00028 -0.00028 -2.52985 D69 2.72532 0.00000 0.00000 -0.00032 -0.00032 2.72500 D70 -3.00869 0.00000 0.00000 -0.00011 -0.00011 -3.00880 D71 -0.90267 0.00000 0.00000 -0.00013 -0.00013 -0.90281 D72 -2.02913 0.00000 0.00000 -0.00030 -0.00030 -2.02943 D73 2.54971 0.00000 0.00000 0.00021 0.00021 2.54992 D74 3.00862 0.00000 0.00000 0.00020 0.00020 3.00882 D75 -1.98402 0.00000 0.00000 0.00039 0.00039 -1.98363 D76 2.15521 0.00000 0.00000 0.00038 0.00038 2.15559 D77 3.09967 0.00000 0.00000 -0.00038 -0.00038 3.09929 D78 -2.72460 0.00000 0.00000 -0.00039 -0.00039 -2.72499 D79 -1.43406 0.00000 0.00000 -0.00020 -0.00020 -1.43426 D80 2.70516 0.00000 0.00000 -0.00021 -0.00021 2.70496 D81 2.07128 0.00000 0.00000 -0.00032 -0.00032 2.07096 D82 2.53019 0.00000 0.00000 -0.00033 -0.00033 2.52987 D83 -2.46244 0.00000 0.00000 -0.00014 -0.00014 -2.46259 D84 1.67678 0.00000 0.00000 -0.00015 -0.00015 1.67663 D85 2.02909 0.00000 0.00000 0.00034 0.00034 2.02943 D86 -0.41120 0.00000 0.00000 -0.00049 -0.00049 -0.41169 D87 -0.05545 0.00000 0.00000 -0.00055 -0.00055 -0.05600 D88 1.61271 0.00000 0.00000 -0.00045 -0.00045 1.61226 D89 -1.17439 0.00000 0.00000 -0.00047 -0.00047 -1.17486 D90 -2.33933 0.00000 0.00000 -0.00014 -0.00014 -2.33948 D91 -1.98358 0.00000 0.00000 -0.00021 -0.00021 -1.98379 D92 -0.31542 0.00000 0.00000 -0.00011 -0.00011 -0.31553 D93 -3.10252 0.00000 0.00000 -0.00013 -0.00013 -3.10265 D94 1.38847 0.00000 0.00000 -0.00029 -0.00029 1.38818 D95 1.74422 0.00000 0.00000 -0.00035 -0.00035 1.74387 D96 -2.87080 0.00000 0.00000 -0.00025 -0.00025 -2.87106 D97 0.62528 0.00000 0.00000 -0.00027 -0.00027 0.62501 D98 0.41198 0.00000 0.00000 -0.00032 -0.00032 0.41166 D99 -1.38807 0.00000 0.00000 -0.00012 -0.00012 -1.38819 D100 2.33963 0.00000 0.00000 -0.00013 -0.00013 2.33950 D101 0.05636 0.00000 0.00000 -0.00039 -0.00039 0.05596 D102 -1.74369 0.00000 0.00000 -0.00019 -0.00019 -1.74388 D103 1.98401 0.00000 0.00000 -0.00020 -0.00020 1.98381 D104 1.17498 0.00000 0.00000 -0.00015 -0.00015 1.17484 D105 -0.62506 0.00000 0.00000 0.00006 0.00006 -0.62501 D106 3.10263 0.00000 0.00000 0.00005 0.00005 3.10268 D107 -1.61212 0.00000 0.00000 -0.00016 -0.00016 -1.61228 D108 2.87102 0.00000 0.00000 0.00004 0.00004 2.87106 D109 0.31553 0.00000 0.00000 0.00003 0.00003 0.31557 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.350247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6766 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0203 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3922 -DE/DX = 0.0 ! ! R7 R(1,16) 2.457 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7766 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3922 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,10) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6767 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7768 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R21 R(6,10) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,11) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R24 R(7,10) 2.3921 -DE/DX = 0.0 ! ! R25 R(7,12) 2.777 -DE/DX = 0.0 ! ! R26 R(8,10) 2.4572 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8762 -DE/DX = 0.0 ! ! A3 A(2,1,15) 122.6653 -DE/DX = 0.0 ! ! A4 A(2,1,16) 82.26 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0084 -DE/DX = 0.0 ! ! A6 A(3,1,12) 131.0774 -DE/DX = 0.0 ! ! A7 A(3,1,15) 85.5481 -DE/DX = 0.0 ! ! A8 A(3,1,16) 87.0769 -DE/DX = 0.0 ! ! A9 A(4,1,16) 127.3283 -DE/DX = 0.0 ! ! A10 A(12,1,15) 49.2371 -DE/DX = 0.0 ! ! A11 A(12,1,16) 48.8002 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.5899 -DE/DX = 0.0 ! ! A13 A(1,4,5) 118.1905 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.5024 -DE/DX = 0.0 ! ! A15 A(1,4,10) 96.2206 -DE/DX = 0.0 ! ! A16 A(1,4,11) 106.9363 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1915 -DE/DX = 0.0 ! ! A18 A(5,4,10) 109.4242 -DE/DX = 0.0 ! ! A19 A(5,4,11) 86.8268 -DE/DX = 0.0 ! ! A20 A(5,4,12) 122.4838 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.4117 -DE/DX = 0.0 ! ! A22 A(5,4,15) 86.8126 -DE/DX = 0.0 ! ! A23 A(6,4,14) 96.228 -DE/DX = 0.0 ! ! A24 A(6,4,15) 106.9379 -DE/DX = 0.0 ! ! A25 A(10,4,14) 53.5671 -DE/DX = 0.0 ! ! A26 A(10,4,15) 59.4546 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.1397 -DE/DX = 0.0 ! ! A28 A(11,4,14) 59.4517 -DE/DX = 0.0 ! ! A29 A(11,4,15) 54.808 -DE/DX = 0.0 ! ! A30 A(12,4,15) 44.143 -DE/DX = 0.0 ! ! A31 A(4,6,7) 118.8765 -DE/DX = 0.0 ! ! A32 A(4,6,8) 119.0018 -DE/DX = 0.0 ! ! A33 A(4,6,9) 127.3329 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8181 -DE/DX = 0.0 ! ! A35 A(7,6,9) 82.2454 -DE/DX = 0.0 ! ! A36 A(7,6,11) 122.6605 -DE/DX = 0.0 ! ! A37 A(8,6,9) 87.0928 -DE/DX = 0.0 ! ! A38 A(8,6,11) 85.5381 -DE/DX = 0.0 ! ! A39 A(8,6,12) 131.0761 -DE/DX = 0.0 ! ! A40 A(9,6,11) 43.5909 -DE/DX = 0.0 ! ! A41 A(9,6,12) 48.7972 -DE/DX = 0.0 ! ! A42 A(11,6,12) 49.234 -DE/DX = 0.0 ! ! A43 A(4,10,7) 49.2352 -DE/DX = 0.0 ! ! A44 A(4,10,8) 48.7956 -DE/DX = 0.0 ! ! A45 A(4,10,9) 131.0705 -DE/DX = 0.0 ! ! A46 A(7,10,8) 43.5896 -DE/DX = 0.0 ! ! A47 A(7,10,9) 85.5317 -DE/DX = 0.0 ! ! A48 A(7,10,11) 122.6647 -DE/DX = 0.0 ! ! A49 A(8,10,9) 87.0887 -DE/DX = 0.0 ! ! A50 A(8,10,11) 82.2503 -DE/DX = 0.0 ! ! A51 A(8,10,12) 127.3316 -DE/DX = 0.0 ! ! A52 A(9,10,11) 113.8208 -DE/DX = 0.0 ! ! A53 A(9,10,12) 119.0036 -DE/DX = 0.0 ! ! A54 A(11,10,12) 118.8729 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5663 -DE/DX = 0.0 ! ! A56 A(1,12,7) 59.4521 -DE/DX = 0.0 ! ! A57 A(1,12,10) 96.2271 -DE/DX = 0.0 ! ! A58 A(1,12,13) 109.4098 -DE/DX = 0.0 ! ! A59 A(2,12,4) 44.1437 -DE/DX = 0.0 ! ! A60 A(2,12,6) 59.4539 -DE/DX = 0.0 ! ! A61 A(2,12,7) 54.8079 -DE/DX = 0.0 ! ! A62 A(2,12,10) 106.9368 -DE/DX = 0.0 ! ! A63 A(2,12,13) 86.8094 -DE/DX = 0.0 ! ! A64 A(4,12,7) 44.1403 -DE/DX = 0.0 ! ! A65 A(4,12,13) 122.4816 -DE/DX = 0.0 ! ! A66 A(6,12,13) 109.4219 -DE/DX = 0.0 ! ! A67 A(6,12,14) 96.2221 -DE/DX = 0.0 ! ! A68 A(7,12,13) 86.8243 -DE/DX = 0.0 ! ! A69 A(7,12,14) 106.9386 -DE/DX = 0.0 ! ! A70 A(10,12,13) 118.1902 -DE/DX = 0.0 ! ! A71 A(10,12,14) 120.5042 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1892 -DE/DX = 0.0 ! ! A73 A(2,14,3) 43.589 -DE/DX = 0.0 ! ! A74 A(2,14,4) 49.2368 -DE/DX = 0.0 ! ! A75 A(2,14,15) 122.6709 -DE/DX = 0.0 ! ! A76 A(2,14,16) 85.5418 -DE/DX = 0.0 ! ! A77 A(3,14,4) 48.7992 -DE/DX = 0.0 ! ! A78 A(3,14,12) 127.324 -DE/DX = 0.0 ! ! A79 A(3,14,15) 82.2661 -DE/DX = 0.0 ! ! A80 A(3,14,16) 87.0734 -DE/DX = 0.0 ! ! A81 A(4,14,16) 131.0716 -DE/DX = 0.0 ! ! A82 A(12,14,15) 118.8772 -DE/DX = 0.0 ! ! A83 A(12,14,16) 119.0061 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8179 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5002 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8079 -DE/DX = 0.0 ! ! D3 D(2,1,4,10) -79.5252 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) -99.9009 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.0864 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7783 -DE/DX = 0.0 ! ! D7 D(3,1,4,10) 134.0611 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) 113.6853 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -92.3713 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 67.3206 -DE/DX = 0.0 ! ! D11 D(16,1,4,10) 23.6033 -DE/DX = 0.0 ! ! D12 D(16,1,4,11) 3.2275 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) -146.1032 -DE/DX = 0.0 ! ! D14 D(3,1,12,7) -172.3937 -DE/DX = 0.0 ! ! D15 D(3,1,12,10) -123.5239 -DE/DX = 0.0 ! ! D16 D(3,1,12,13) 113.6368 -DE/DX = 0.0 ! ! D17 D(15,1,12,6) -118.6472 -DE/DX = 0.0 ! ! D18 D(15,1,12,7) -144.9377 -DE/DX = 0.0 ! ! D19 D(15,1,12,10) -96.0679 -DE/DX = 0.0 ! ! D20 D(15,1,12,13) 141.0928 -DE/DX = 0.0 ! ! D21 D(16,1,12,6) -177.565 -DE/DX = 0.0 ! ! D22 D(16,1,12,7) 156.1445 -DE/DX = 0.0 ! ! D23 D(16,1,12,10) -154.9858 -DE/DX = 0.0 ! ! D24 D(16,1,12,13) 82.1749 -DE/DX = 0.0 ! ! D25 D(1,2,12,14) 51.7201 -DE/DX = 0.0 ! ! D26 D(1,4,6,7) 35.8229 -DE/DX = 0.0 ! ! D27 D(1,4,6,8) -177.7672 -DE/DX = 0.0 ! ! D28 D(1,4,6,9) -67.2878 -DE/DX = 0.0 ! ! D29 D(5,4,6,7) -164.4854 -DE/DX = 0.0 ! ! D30 D(5,4,6,8) -18.0755 -DE/DX = 0.0 ! ! D31 D(5,4,6,9) 92.4039 -DE/DX = 0.0 ! ! D32 D(14,4,6,7) 79.5498 -DE/DX = 0.0 ! ! D33 D(14,4,6,8) -134.0404 -DE/DX = 0.0 ! ! D34 D(14,4,6,9) -23.5609 -DE/DX = 0.0 ! ! D35 D(15,4,6,7) 99.9314 -DE/DX = 0.0 ! ! D36 D(15,4,6,8) -113.6587 -DE/DX = 0.0 ! ! D37 D(15,4,6,9) -3.1793 -DE/DX = 0.0 ! ! D38 D(1,4,10,7) 96.0714 -DE/DX = 0.0 ! ! D39 D(1,4,10,8) 154.992 -DE/DX = 0.0 ! ! D40 D(1,4,10,9) 123.4831 -DE/DX = 0.0 ! ! D41 D(5,4,10,7) -141.087 -DE/DX = 0.0 ! ! D42 D(5,4,10,8) -82.1664 -DE/DX = 0.0 ! ! D43 D(5,4,10,9) -113.6752 -DE/DX = 0.0 ! ! D44 D(14,4,10,7) 118.6755 -DE/DX = 0.0 ! ! D45 D(14,4,10,8) 177.5961 -DE/DX = 0.0 ! ! D46 D(14,4,10,9) 146.0873 -DE/DX = 0.0 ! ! D47 D(15,4,10,7) 144.9674 -DE/DX = 0.0 ! ! D48 D(15,4,10,8) -156.112 -DE/DX = 0.0 ! ! D49 D(15,4,10,9) 172.3792 -DE/DX = 0.0 ! ! D50 D(5,4,12,2) 138.6316 -DE/DX = 0.0 ! ! D51 D(5,4,12,7) -138.6347 -DE/DX = 0.0 ! ! D52 D(5,4,12,13) -180.017 -DE/DX = 0.0 ! ! D53 D(11,4,12,2) -179.986 -DE/DX = 0.0 ! ! D54 D(11,4,12,7) -97.2523 -DE/DX = 0.0 ! ! D55 D(11,4,12,13) -138.6346 -DE/DX = 0.0 ! ! D56 D(15,4,12,2) 97.2788 -DE/DX = 0.0 ! ! D57 D(15,4,12,7) 180.0125 -DE/DX = 0.0 ! ! D58 D(15,4,12,13) 138.6302 -DE/DX = 0.0 ! ! D59 D(5,4,14,2) 141.0952 -DE/DX = 0.0 ! ! D60 D(5,4,14,3) 82.178 -DE/DX = 0.0 ! ! D61 D(5,4,14,16) 113.6434 -DE/DX = 0.0 ! ! D62 D(6,4,14,2) -96.0628 -DE/DX = 0.0 ! ! D63 D(6,4,14,3) -154.98 -DE/DX = 0.0 ! ! D64 D(6,4,14,16) -123.5146 -DE/DX = 0.0 ! ! D65 D(10,4,14,2) -118.6429 -DE/DX = 0.0 ! ! D66 D(10,4,14,3) -177.5601 -DE/DX = 0.0 ! ! D67 D(10,4,14,16) -146.0947 -DE/DX = 0.0 ! ! D68 D(11,4,14,2) -144.9336 -DE/DX = 0.0 ! ! D69 D(11,4,14,3) 156.1491 -DE/DX = 0.0 ! ! D70 D(11,4,14,16) -172.3854 -DE/DX = 0.0 ! ! D71 D(14,4,15,1) -51.7192 -DE/DX = 0.0 ! ! D72 D(10,6,11,4) -116.2605 -DE/DX = 0.0 ! ! D73 D(8,6,12,1) 146.0878 -DE/DX = 0.0 ! ! D74 D(8,6,12,2) 172.3814 -DE/DX = 0.0 ! ! D75 D(8,6,12,13) -113.6757 -DE/DX = 0.0 ! ! D76 D(8,6,12,14) 123.4842 -DE/DX = 0.0 ! ! D77 D(9,6,12,1) 177.5981 -DE/DX = 0.0 ! ! D78 D(9,6,12,2) -156.1083 -DE/DX = 0.0 ! ! D79 D(9,6,12,13) -82.1654 -DE/DX = 0.0 ! ! D80 D(9,6,12,14) 154.9945 -DE/DX = 0.0 ! ! D81 D(11,6,12,1) 118.6758 -DE/DX = 0.0 ! ! D82 D(11,6,12,2) 144.9695 -DE/DX = 0.0 ! ! D83 D(11,6,12,13) -141.0877 -DE/DX = 0.0 ! ! D84 D(11,6,12,14) 96.0722 -DE/DX = 0.0 ! ! D85 D(6,7,10,12) 116.2583 -DE/DX = 0.0 ! ! D86 D(8,10,12,1) -23.56 -DE/DX = 0.0 ! ! D87 D(8,10,12,2) -3.1769 -DE/DX = 0.0 ! ! D88 D(8,10,12,13) 92.4014 -DE/DX = 0.0 ! ! D89 D(8,10,12,14) -67.2875 -DE/DX = 0.0 ! ! D90 D(9,10,12,1) -134.0338 -DE/DX = 0.0 ! ! D91 D(9,10,12,2) -113.6508 -DE/DX = 0.0 ! ! D92 D(9,10,12,13) -18.0724 -DE/DX = 0.0 ! ! D93 D(9,10,12,14) -177.7614 -DE/DX = 0.0 ! ! D94 D(11,10,12,1) 79.5537 -DE/DX = 0.0 ! ! D95 D(11,10,12,2) 99.9367 -DE/DX = 0.0 ! ! D96 D(11,10,12,13) -164.4849 -DE/DX = 0.0 ! ! D97 D(11,10,12,14) 35.8262 -DE/DX = 0.0 ! ! D98 D(6,12,14,3) 23.6046 -DE/DX = 0.0 ! ! D99 D(6,12,14,15) -79.5305 -DE/DX = 0.0 ! ! D100 D(6,12,14,16) 134.051 -DE/DX = 0.0 ! ! D101 D(7,12,14,3) 3.229 -DE/DX = 0.0 ! ! D102 D(7,12,14,15) -99.906 -DE/DX = 0.0 ! ! D103 D(7,12,14,16) 113.6754 -DE/DX = 0.0 ! ! D104 D(10,12,14,3) 67.3214 -DE/DX = 0.0 ! ! D105 D(10,12,14,15) -35.8136 -DE/DX = 0.0 ! ! D106 D(10,12,14,16) 177.7679 -DE/DX = 0.0 ! ! D107 D(13,12,14,3) -92.3677 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) 164.4973 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) 18.0787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046397 -0.107109 -0.063828 2 1 0 -0.025409 0.024713 1.002097 3 1 0 0.897818 0.082386 -0.543704 4 6 0 -1.220177 0.174307 -0.751664 5 1 0 -1.168464 0.286935 -1.820353 6 6 0 -2.455943 -0.101114 -0.179776 7 1 0 -2.578594 0.031296 0.879187 8 1 0 -3.348705 0.092823 -0.748214 9 1 0 -3.406098 -2.310624 0.322766 10 6 0 -2.462025 -2.121342 -0.157531 11 1 0 -2.483306 -2.253458 -1.223396 12 6 0 -1.288069 -2.402755 0.530013 13 1 0 -1.339513 -2.515342 1.598719 14 6 0 -0.052404 -2.127331 -0.042153 15 1 0 0.069985 -2.259584 -1.101168 16 1 0 0.840527 -2.321260 0.526023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075979 1.801437 0.000000 4 C 1.389270 2.127328 2.130164 0.000000 5 H 2.121246 3.056397 2.437456 1.075851 0.000000 6 C 2.412342 2.705578 3.378436 1.389256 2.121244 7 H 2.705634 2.556150 3.756682 2.127304 3.056359 8 H 3.378401 3.756664 4.251457 2.130090 2.437337 9 H 4.036400 4.164655 5.000096 3.479588 4.043176 10 C 3.146613 3.447809 4.036593 2.676787 3.199699 11 H 3.448179 4.022952 4.165351 2.777062 2.922116 12 C 2.676637 2.776649 3.479496 2.878985 3.573928 13 H 3.199343 2.921422 4.042748 3.573899 4.424033 14 C 2.020347 2.392171 2.457096 2.676684 3.199416 15 H 2.392231 3.106580 2.545761 2.776779 2.921599 16 H 2.457035 2.545601 2.631561 3.479489 4.042797 6 7 8 9 10 6 C 0.000000 7 H 1.074233 0.000000 8 H 1.075991 1.801469 0.000000 9 H 2.457087 2.545380 2.631892 0.000000 10 C 2.020360 2.392118 2.457161 1.076006 0.000000 11 H 2.392170 3.106451 2.545535 1.801508 1.074233 12 C 2.676805 2.777046 3.479655 2.130138 1.389274 13 H 3.199681 2.922056 4.043201 2.437363 2.121246 14 C 3.146664 3.448213 4.036485 3.378465 2.412389 15 H 3.447937 4.023047 4.164833 3.756773 2.705667 16 H 4.036572 4.165289 5.000114 4.251500 3.378470 11 12 13 14 15 11 H 0.000000 12 C 2.127281 0.000000 13 H 3.056335 1.075851 0.000000 14 C 2.705648 1.389281 2.121241 0.000000 15 H 2.556222 2.127336 3.056385 1.074236 0.000000 16 H 3.756718 2.130159 2.437400 1.075992 1.801469 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 -0.976621 -1.206406 -0.256894 2 1 0 -0.822227 -1.278107 -1.317572 3 1 0 -1.300209 -2.126144 0.198193 4 6 0 -1.412468 -0.000424 0.277630 5 1 0 -1.804393 -0.000667 1.279554 6 6 0 -0.977377 1.205935 -0.256621 7 1 0 -0.823263 1.278043 -1.317294 8 1 0 -1.301461 2.125313 0.198869 9 1 0 1.300196 2.126050 -0.198918 10 6 0 0.976704 1.206473 0.256625 11 1 0 0.822613 1.278464 1.317308 12 6 0 1.412468 0.000329 -0.277612 13 1 0 1.804354 0.000304 -1.279550 14 6 0 0.977302 -1.205915 0.256901 15 1 0 0.823027 -1.277758 1.317572 16 1 0 1.301307 -2.125449 -0.198331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906846 4.0339311 2.4717061 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34112 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88001 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29577 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48851 1.61267 1.62736 1.67687 Alpha virt. eigenvalues -- 1.77724 1.95847 2.00060 2.28243 2.30812 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373188 0.397083 0.387641 0.438444 -0.042379 -0.112853 2 H 0.397083 0.474402 -0.024080 -0.049723 0.002274 0.000555 3 H 0.387641 -0.024080 0.471754 -0.044478 -0.002378 0.003385 4 C 0.438444 -0.049723 -0.044478 5.303766 0.407694 0.438449 5 H -0.042379 0.002274 -0.002378 0.407694 0.468727 -0.042377 6 C -0.112853 0.000555 0.003385 0.438449 -0.042377 5.373163 7 H 0.000554 0.001854 -0.000042 -0.049724 0.002274 0.397087 8 H 0.003386 -0.000042 -0.000062 -0.044492 -0.002380 0.387645 9 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010551 10 C -0.018450 0.000461 0.000187 -0.055811 0.000218 0.093307 11 H 0.000460 -0.000005 -0.000011 -0.006387 0.000397 -0.021008 12 C -0.055832 -0.006392 0.001084 -0.052670 0.000010 -0.055808 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000218 14 C 0.093324 -0.021012 -0.010550 -0.055824 0.000216 -0.018447 15 H -0.021007 0.000959 -0.000563 -0.006390 0.000398 0.000461 16 H -0.010553 -0.000563 -0.000292 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003386 0.000187 -0.018450 0.000460 -0.055832 2 H 0.001854 -0.000042 -0.000011 0.000461 -0.000005 -0.006392 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001084 4 C -0.049724 -0.044492 0.001084 -0.055811 -0.006387 -0.052670 5 H 0.002274 -0.002380 -0.000016 0.000218 0.000397 0.000010 6 C 0.397087 0.387645 -0.010551 0.093307 -0.021008 -0.055808 7 H 0.474386 -0.024078 -0.000564 -0.021012 0.000959 -0.006388 8 H -0.024078 0.471774 -0.000292 -0.010546 -0.000564 0.001084 9 H -0.000564 -0.000292 0.471770 0.387642 -0.024074 -0.044487 10 C -0.021012 -0.010546 0.387642 5.373168 0.397084 0.438447 11 H 0.000959 -0.000564 -0.024074 0.397084 0.474387 -0.049730 12 C -0.006388 0.001084 -0.044487 0.438447 -0.049730 5.303775 13 H 0.000397 -0.000016 -0.002379 -0.042380 0.002274 0.407693 14 C 0.000460 0.000187 0.003386 -0.112842 0.000555 0.438445 15 H -0.000005 -0.000011 -0.000042 0.000556 0.001854 -0.049720 16 H -0.000011 0.000000 -0.000062 0.003385 -0.000042 -0.044482 13 14 15 16 1 C 0.000216 0.093324 -0.021007 -0.010553 2 H 0.000398 -0.021012 0.000959 -0.000563 3 H -0.000016 -0.010550 -0.000563 -0.000292 4 C 0.000010 -0.055824 -0.006390 0.001084 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000218 -0.018447 0.000461 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002379 0.003386 -0.000042 -0.000062 10 C -0.042380 -0.112842 0.000556 0.003385 11 H 0.002274 0.000555 0.001854 -0.000042 12 C 0.407693 0.438445 -0.049720 -0.044482 13 H 0.468738 -0.042382 0.002274 -0.002378 14 C -0.042382 5.373177 0.397080 0.387639 15 H 0.002274 0.397080 0.474385 -0.024076 16 H -0.002378 0.387639 -0.024076 0.471758 Mulliken atomic charges: 1 1 C -0.433410 2 H 0.223841 3 H 0.218421 4 C -0.225032 5 H 0.207334 6 C -0.433411 7 H 0.223851 8 H 0.218407 9 H 0.218410 10 C -0.433414 11 H 0.223848 12 C -0.225030 13 H 0.207328 14 C -0.433413 15 H 0.223846 16 H 0.218423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 4 C -0.017698 6 C 0.008846 10 C 0.008844 12 C -0.017701 14 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6420 ZZ= -36.8768 XY= -0.0025 XZ= -2.0258 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3225 ZZ= 2.0877 XY= -0.0025 XZ= -2.0258 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0026 ZZZ= 0.0003 XYY= -0.0005 XXY= -0.0006 XXZ= 0.0005 XZZ= 0.0003 YZZ= 0.0008 YYZ= -0.0007 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6239 YYYY= -308.2272 ZZZZ= -86.4944 XXXY= -0.0171 XXXZ= -13.2392 YYYX= -0.0047 YYYZ= -0.0036 ZZZX= -2.6545 ZZZY= -0.0012 XXYY= -111.4793 XXZZ= -73.4602 YYZZ= -68.8243 XXYZ= -0.0014 YYXZ= -4.0258 ZZXY= -0.0010 N-N= 2.317616261000D+02 E-N=-1.001864157084D+03 KE= 2.312268502592D+02 B after Tr= -2.369287 -2.108455 -0.209491 Rot= 0.075168 -0.696633 0.705084 -0.109126 Ang= 171.38 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,6,B8,4,A7,1,D6,0 C,6,B9,4,A8,1,D7,0 H,10,B10,6,A9,4,D8,0 C,10,B11,6,A10,4,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07425076 B2=1.07597888 B3=1.3892704 B4=1.07585136 B5=1.38925567 B6=1.07423329 B7=1.07599137 B8=2.45708721 B9=2.02035991 B10=1.07423262 B11=1.38927393 B12=1.07585088 B13=1.38928067 B14=1.07423615 B15=1.07599153 A1=113.81455568 A2=119.00838299 A3=118.19049077 A4=120.50238157 A5=118.87646741 A6=119.00176943 A7=127.33289016 A8=101.85572215 A9=96.43715201 A10=101.85603931 A11=118.19018024 A12=120.50423631 A13=118.87718072 A14=119.0061111 D1=148.02880878 D2=18.0864479 D3=177.77833449 D4=35.82294588 D5=-177.76722072 D6=-67.28777128 D7=-68.44922135 D8=-66.39133975 D9=54.95497148 D10=91.24000667 D11=-68.44894004 D12=-35.81357119 D13=177.7678582 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\17-Mar-2011\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Transition sta te (pl1208) chair opt+freq 1\\0,1\C,-0.0463970918,-0.1071093629,-0.063 8280929\H,-0.0254091884,0.0247132652,1.0020973295\H,0.897817506,0.0823 860066,-0.5437039501\C,-1.2201768762,0.1743074714,-0.7516637098\H,-1.1 684642905,0.2869346427,-1.8203531284\C,-2.4559432469,-0.1011139793,-0. 1797757583\H,-2.5785937374,0.0312964543,0.8791867041\H,-3.3487047962,0 .092823497,-0.7482144103\H,-3.4060981793,-2.3106241984,0.3227655493\C, -2.462024538,-2.1213422725,-0.1575313956\H,-2.4833060679,-2.2534578569 ,-1.223396437\C,-1.2880690273,-2.4027552747,0.5300129602\H,-1.33951323 17,-2.5153416937,1.598719146\C,-0.052403911,-2.1273307635,-0.042152947 7\H,0.0699845328,-2.2595843086,-1.1011682376\H,0.8405266348,-2.3212601 923,0.5260232526\\Version=EM64L-G09RevB.01\State=1-A\HF=-231.6193225\R MSD=7.569e-09\RMSF=5.898e-06\Dipole=0.0001188,0.0000441,0.0000029\Quad rupole=2.4688585,-4.4005764,1.9317178,-0.0232469,0.0261221,0.1275167\P G=C01 [X(C6H10)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 1 minutes 39.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 23:33:02 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------------------------------ Transition state (pl1208) chair opt+freq 1 ------------------------------------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0463970918,-0.1071093629,-0.0638280929 H,0,-0.0254091884,0.0247132652,1.0020973295 H,0,0.897817506,0.0823860066,-0.5437039501 C,0,-1.2201768762,0.1743074714,-0.7516637098 H,0,-1.1684642905,0.2869346427,-1.8203531284 C,0,-2.4559432469,-0.1011139793,-0.1797757583 H,0,-2.5785937374,0.0312964543,0.8791867041 H,0,-3.3487047962,0.092823497,-0.7482144103 H,0,-3.4060981793,-2.3106241984,0.3227655493 C,0,-2.462024538,-2.1213422725,-0.1575313956 H,0,-2.4833060679,-2.2534578569,-1.223396437 C,0,-1.2880690273,-2.4027552747,0.5300129602 H,0,-1.3395132317,-2.5153416937,1.598719146 C,0,-0.052403911,-2.1273307635,-0.0421529477 H,0,0.0699845328,-2.2595843086,-1.1011682376 H,0,0.8405266348,-2.3212601923,0.5260232526 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6766 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0203 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.457 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7766 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4571 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7771 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.879 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6767 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.7768 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.4571 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.0204 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.3922 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6768 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.3921 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.777 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.4572 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8146 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8762 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 122.6653 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 82.26 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0084 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 131.0774 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 85.5481 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 87.0769 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 127.3283 calculate D2E/DX2 analytically ! ! A10 A(12,1,15) 49.2371 calculate D2E/DX2 analytically ! ! A11 A(12,1,16) 48.8002 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 43.5899 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 118.1905 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.5024 calculate D2E/DX2 analytically ! ! A15 A(1,4,10) 96.2206 calculate D2E/DX2 analytically ! ! A16 A(1,4,11) 106.9363 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.1915 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 109.4242 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 86.8268 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 122.4838 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 109.4117 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 86.8126 calculate D2E/DX2 analytically ! ! A23 A(6,4,14) 96.228 calculate D2E/DX2 analytically ! ! A24 A(6,4,15) 106.9379 calculate D2E/DX2 analytically ! ! A25 A(10,4,14) 53.5671 calculate D2E/DX2 analytically ! ! A26 A(10,4,15) 59.4546 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 44.1397 calculate D2E/DX2 analytically ! ! A28 A(11,4,14) 59.4517 calculate D2E/DX2 analytically ! ! A29 A(11,4,15) 54.808 calculate D2E/DX2 analytically ! ! A30 A(12,4,15) 44.143 calculate D2E/DX2 analytically ! ! A31 A(4,6,7) 118.8765 calculate D2E/DX2 analytically ! ! A32 A(4,6,8) 119.0018 calculate D2E/DX2 analytically ! ! A33 A(4,6,9) 127.3329 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8181 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 82.2454 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 122.6605 calculate D2E/DX2 analytically ! ! A37 A(8,6,9) 87.0928 calculate D2E/DX2 analytically ! ! A38 A(8,6,11) 85.5381 calculate D2E/DX2 analytically ! ! A39 A(8,6,12) 131.0761 calculate D2E/DX2 analytically ! ! A40 A(9,6,11) 43.5909 calculate D2E/DX2 analytically ! ! A41 A(9,6,12) 48.7972 calculate D2E/DX2 analytically ! ! A42 A(11,6,12) 49.234 calculate D2E/DX2 analytically ! ! A43 A(4,10,7) 49.2352 calculate D2E/DX2 analytically ! ! A44 A(4,10,8) 48.7956 calculate D2E/DX2 analytically ! ! A45 A(4,10,9) 131.0705 calculate D2E/DX2 analytically ! ! A46 A(7,10,8) 43.5896 calculate D2E/DX2 analytically ! ! A47 A(7,10,9) 85.5317 calculate D2E/DX2 analytically ! ! A48 A(7,10,11) 122.6647 calculate D2E/DX2 analytically ! ! A49 A(8,10,9) 87.0887 calculate D2E/DX2 analytically ! ! A50 A(8,10,11) 82.2503 calculate D2E/DX2 analytically ! ! A51 A(8,10,12) 127.3316 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 113.8208 calculate D2E/DX2 analytically ! ! A53 A(9,10,12) 119.0036 calculate D2E/DX2 analytically ! ! A54 A(11,10,12) 118.8729 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 53.5663 calculate D2E/DX2 analytically ! ! A56 A(1,12,7) 59.4521 calculate D2E/DX2 analytically ! ! A57 A(1,12,10) 96.2271 calculate D2E/DX2 analytically ! ! A58 A(1,12,13) 109.4098 calculate D2E/DX2 analytically ! ! A59 A(2,12,4) 44.1437 calculate D2E/DX2 analytically ! ! A60 A(2,12,6) 59.4539 calculate D2E/DX2 analytically ! ! A61 A(2,12,7) 54.8079 calculate D2E/DX2 analytically ! ! A62 A(2,12,10) 106.9368 calculate D2E/DX2 analytically ! ! A63 A(2,12,13) 86.8094 calculate D2E/DX2 analytically ! ! A64 A(4,12,7) 44.1403 calculate D2E/DX2 analytically ! ! A65 A(4,12,13) 122.4816 calculate D2E/DX2 analytically ! ! A66 A(6,12,13) 109.4219 calculate D2E/DX2 analytically ! ! A67 A(6,12,14) 96.2221 calculate D2E/DX2 analytically ! ! A68 A(7,12,13) 86.8243 calculate D2E/DX2 analytically ! ! A69 A(7,12,14) 106.9386 calculate D2E/DX2 analytically ! ! A70 A(10,12,13) 118.1902 calculate D2E/DX2 analytically ! ! A71 A(10,12,14) 120.5042 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.1892 calculate D2E/DX2 analytically ! ! A73 A(2,14,3) 43.589 calculate D2E/DX2 analytically ! ! A74 A(2,14,4) 49.2368 calculate D2E/DX2 analytically ! ! A75 A(2,14,15) 122.6709 calculate D2E/DX2 analytically ! ! A76 A(2,14,16) 85.5418 calculate D2E/DX2 analytically ! ! A77 A(3,14,4) 48.7992 calculate D2E/DX2 analytically ! ! A78 A(3,14,12) 127.324 calculate D2E/DX2 analytically ! ! A79 A(3,14,15) 82.2661 calculate D2E/DX2 analytically ! ! A80 A(3,14,16) 87.0734 calculate D2E/DX2 analytically ! ! A81 A(4,14,16) 131.0716 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 118.8772 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 119.0061 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8179 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5002 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8079 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,10) -79.5252 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) -99.9009 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 18.0864 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 177.7783 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,10) 134.0611 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) 113.6853 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -92.3713 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 67.3206 calculate D2E/DX2 analytically ! ! D11 D(16,1,4,10) 23.6033 calculate D2E/DX2 analytically ! ! D12 D(16,1,4,11) 3.2275 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,6) -146.1032 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,7) -172.3937 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,10) -123.5239 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,13) 113.6368 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,6) -118.6472 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,7) -144.9377 calculate D2E/DX2 analytically ! ! D19 D(15,1,12,10) -96.0679 calculate D2E/DX2 analytically ! ! D20 D(15,1,12,13) 141.0928 calculate D2E/DX2 analytically ! ! D21 D(16,1,12,6) -177.565 calculate D2E/DX2 analytically ! ! D22 D(16,1,12,7) 156.1445 calculate D2E/DX2 analytically ! ! D23 D(16,1,12,10) -154.9858 calculate D2E/DX2 analytically ! ! D24 D(16,1,12,13) 82.1749 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,14) 51.7201 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) 35.8229 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) -177.7672 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,9) -67.2878 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,7) -164.4854 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,8) -18.0755 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,9) 92.4039 calculate D2E/DX2 analytically ! ! D32 D(14,4,6,7) 79.5498 calculate D2E/DX2 analytically ! ! D33 D(14,4,6,8) -134.0404 calculate D2E/DX2 analytically ! ! D34 D(14,4,6,9) -23.5609 calculate D2E/DX2 analytically ! ! D35 D(15,4,6,7) 99.9314 calculate D2E/DX2 analytically ! ! D36 D(15,4,6,8) -113.6587 calculate D2E/DX2 analytically ! ! D37 D(15,4,6,9) -3.1793 calculate D2E/DX2 analytically ! ! D38 D(1,4,10,7) 96.0714 calculate D2E/DX2 analytically ! ! D39 D(1,4,10,8) 154.992 calculate D2E/DX2 analytically ! ! D40 D(1,4,10,9) 123.4831 calculate D2E/DX2 analytically ! ! D41 D(5,4,10,7) -141.087 calculate D2E/DX2 analytically ! ! D42 D(5,4,10,8) -82.1664 calculate D2E/DX2 analytically ! ! D43 D(5,4,10,9) -113.6752 calculate D2E/DX2 analytically ! ! D44 D(14,4,10,7) 118.6755 calculate D2E/DX2 analytically ! ! D45 D(14,4,10,8) 177.5961 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,9) 146.0873 calculate D2E/DX2 analytically ! ! D47 D(15,4,10,7) 144.9674 calculate D2E/DX2 analytically ! ! D48 D(15,4,10,8) -156.112 calculate D2E/DX2 analytically ! ! D49 D(15,4,10,9) 172.3792 calculate D2E/DX2 analytically ! ! D50 D(5,4,12,2) 138.6316 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,7) -138.6347 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,13) 179.983 calculate D2E/DX2 analytically ! ! D53 D(11,4,12,2) -179.986 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,7) -97.2523 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,13) -138.6346 calculate D2E/DX2 analytically ! ! D56 D(15,4,12,2) 97.2788 calculate D2E/DX2 analytically ! ! D57 D(15,4,12,7) -179.9875 calculate D2E/DX2 analytically ! ! D58 D(15,4,12,13) 138.6302 calculate D2E/DX2 analytically ! ! D59 D(5,4,14,2) 141.0952 calculate D2E/DX2 analytically ! ! D60 D(5,4,14,3) 82.178 calculate D2E/DX2 analytically ! ! D61 D(5,4,14,16) 113.6434 calculate D2E/DX2 analytically ! ! D62 D(6,4,14,2) -96.0628 calculate D2E/DX2 analytically ! ! D63 D(6,4,14,3) -154.98 calculate D2E/DX2 analytically ! ! D64 D(6,4,14,16) -123.5146 calculate D2E/DX2 analytically ! ! D65 D(10,4,14,2) -118.6429 calculate D2E/DX2 analytically ! ! D66 D(10,4,14,3) -177.5601 calculate D2E/DX2 analytically ! ! D67 D(10,4,14,16) -146.0947 calculate D2E/DX2 analytically ! ! D68 D(11,4,14,2) -144.9336 calculate D2E/DX2 analytically ! ! D69 D(11,4,14,3) 156.1491 calculate D2E/DX2 analytically ! ! D70 D(11,4,14,16) -172.3854 calculate D2E/DX2 analytically ! ! D71 D(14,4,15,1) -51.7192 calculate D2E/DX2 analytically ! ! D72 D(10,6,11,4) -116.2605 calculate D2E/DX2 analytically ! ! D73 D(8,6,12,1) 146.0878 calculate D2E/DX2 analytically ! ! D74 D(8,6,12,2) 172.3814 calculate D2E/DX2 analytically ! ! D75 D(8,6,12,13) -113.6757 calculate D2E/DX2 analytically ! ! D76 D(8,6,12,14) 123.4842 calculate D2E/DX2 analytically ! ! D77 D(9,6,12,1) 177.5981 calculate D2E/DX2 analytically ! ! D78 D(9,6,12,2) -156.1083 calculate D2E/DX2 analytically ! ! D79 D(9,6,12,13) -82.1654 calculate D2E/DX2 analytically ! ! D80 D(9,6,12,14) 154.9945 calculate D2E/DX2 analytically ! ! D81 D(11,6,12,1) 118.6758 calculate D2E/DX2 analytically ! ! D82 D(11,6,12,2) 144.9695 calculate D2E/DX2 analytically ! ! D83 D(11,6,12,13) -141.0877 calculate D2E/DX2 analytically ! ! D84 D(11,6,12,14) 96.0722 calculate D2E/DX2 analytically ! ! D85 D(6,7,10,12) 116.2583 calculate D2E/DX2 analytically ! ! D86 D(8,10,12,1) -23.56 calculate D2E/DX2 analytically ! ! D87 D(8,10,12,2) -3.1769 calculate D2E/DX2 analytically ! ! D88 D(8,10,12,13) 92.4014 calculate D2E/DX2 analytically ! ! D89 D(8,10,12,14) -67.2875 calculate D2E/DX2 analytically ! ! D90 D(9,10,12,1) -134.0338 calculate D2E/DX2 analytically ! ! D91 D(9,10,12,2) -113.6508 calculate D2E/DX2 analytically ! ! D92 D(9,10,12,13) -18.0724 calculate D2E/DX2 analytically ! ! D93 D(9,10,12,14) -177.7614 calculate D2E/DX2 analytically ! ! D94 D(11,10,12,1) 79.5537 calculate D2E/DX2 analytically ! ! D95 D(11,10,12,2) 99.9367 calculate D2E/DX2 analytically ! ! D96 D(11,10,12,13) -164.4849 calculate D2E/DX2 analytically ! ! D97 D(11,10,12,14) 35.8262 calculate D2E/DX2 analytically ! ! D98 D(6,12,14,3) 23.6046 calculate D2E/DX2 analytically ! ! D99 D(6,12,14,15) -79.5305 calculate D2E/DX2 analytically ! ! D100 D(6,12,14,16) 134.051 calculate D2E/DX2 analytically ! ! D101 D(7,12,14,3) 3.229 calculate D2E/DX2 analytically ! ! D102 D(7,12,14,15) -99.906 calculate D2E/DX2 analytically ! ! D103 D(7,12,14,16) 113.6754 calculate D2E/DX2 analytically ! ! D104 D(10,12,14,3) 67.3214 calculate D2E/DX2 analytically ! ! D105 D(10,12,14,15) -35.8136 calculate D2E/DX2 analytically ! ! D106 D(10,12,14,16) 177.7679 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,3) -92.3677 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) 164.4973 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) 18.0787 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 -0.046397 -0.107109 -0.063828 2 1 0 -0.025409 0.024713 1.002097 3 1 0 0.897818 0.082386 -0.543704 4 6 0 -1.220177 0.174307 -0.751664 5 1 0 -1.168464 0.286935 -1.820353 6 6 0 -2.455943 -0.101114 -0.179776 7 1 0 -2.578594 0.031296 0.879187 8 1 0 -3.348705 0.092823 -0.748214 9 1 0 -3.406098 -2.310624 0.322766 10 6 0 -2.462025 -2.121342 -0.157531 11 1 0 -2.483306 -2.253458 -1.223396 12 6 0 -1.288069 -2.402755 0.530013 13 1 0 -1.339513 -2.515342 1.598719 14 6 0 -0.052404 -2.127331 -0.042153 15 1 0 0.069985 -2.259584 -1.101168 16 1 0 0.840527 -2.321260 0.526023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075979 1.801437 0.000000 4 C 1.389270 2.127328 2.130164 0.000000 5 H 2.121246 3.056397 2.437456 1.075851 0.000000 6 C 2.412342 2.705578 3.378436 1.389256 2.121244 7 H 2.705634 2.556150 3.756682 2.127304 3.056359 8 H 3.378401 3.756664 4.251457 2.130090 2.437337 9 H 4.036400 4.164655 5.000096 3.479588 4.043176 10 C 3.146613 3.447809 4.036593 2.676787 3.199699 11 H 3.448179 4.022952 4.165351 2.777062 2.922116 12 C 2.676637 2.776649 3.479496 2.878985 3.573928 13 H 3.199343 2.921422 4.042748 3.573899 4.424033 14 C 2.020347 2.392171 2.457096 2.676684 3.199416 15 H 2.392231 3.106580 2.545761 2.776779 2.921599 16 H 2.457035 2.545601 2.631561 3.479489 4.042797 6 7 8 9 10 6 C 0.000000 7 H 1.074233 0.000000 8 H 1.075991 1.801469 0.000000 9 H 2.457087 2.545380 2.631892 0.000000 10 C 2.020360 2.392118 2.457161 1.076006 0.000000 11 H 2.392170 3.106451 2.545535 1.801508 1.074233 12 C 2.676805 2.777046 3.479655 2.130138 1.389274 13 H 3.199681 2.922056 4.043201 2.437363 2.121246 14 C 3.146664 3.448213 4.036485 3.378465 2.412389 15 H 3.447937 4.023047 4.164833 3.756773 2.705667 16 H 4.036572 4.165289 5.000114 4.251500 3.378470 11 12 13 14 15 11 H 0.000000 12 C 2.127281 0.000000 13 H 3.056335 1.075851 0.000000 14 C 2.705648 1.389281 2.121241 0.000000 15 H 2.556222 2.127336 3.056385 1.074236 0.000000 16 H 3.756718 2.130159 2.437400 1.075992 1.801469 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 -0.976621 -1.206406 -0.256894 2 1 0 -0.822227 -1.278107 -1.317572 3 1 0 -1.300209 -2.126144 0.198193 4 6 0 -1.412468 -0.000424 0.277630 5 1 0 -1.804393 -0.000667 1.279554 6 6 0 -0.977377 1.205935 -0.256621 7 1 0 -0.823263 1.278043 -1.317294 8 1 0 -1.301461 2.125313 0.198869 9 1 0 1.300196 2.126050 -0.198918 10 6 0 0.976704 1.206473 0.256625 11 1 0 0.822613 1.278464 1.317308 12 6 0 1.412468 0.000329 -0.277612 13 1 0 1.804354 0.000304 -1.279550 14 6 0 0.977302 -1.205915 0.256901 15 1 0 0.823027 -1.277758 1.317572 16 1 0 1.301307 -2.125449 -0.198331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906846 4.0339311 2.4717061 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7616261000 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: chk.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=4687320. SCF Done: E(RHF) = -231.619322466 A.U. after 1 cycles Convg = 0.1499D-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=4652463. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.06D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.15D-12 7.02D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.28D-13 1.34D-07. Inverted reduced A of dimension 30 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=4652799. 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= 6.97D-02 1.25D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34112 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88001 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29577 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48851 1.61267 1.62736 1.67687 Alpha virt. eigenvalues -- 1.77724 1.95847 2.00060 2.28243 2.30812 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373188 0.397083 0.387641 0.438444 -0.042379 -0.112853 2 H 0.397083 0.474402 -0.024080 -0.049723 0.002274 0.000555 3 H 0.387641 -0.024080 0.471754 -0.044478 -0.002378 0.003385 4 C 0.438444 -0.049723 -0.044478 5.303766 0.407694 0.438449 5 H -0.042379 0.002274 -0.002378 0.407694 0.468727 -0.042377 6 C -0.112853 0.000555 0.003385 0.438449 -0.042377 5.373163 7 H 0.000554 0.001854 -0.000042 -0.049724 0.002274 0.397087 8 H 0.003386 -0.000042 -0.000062 -0.044492 -0.002380 0.387645 9 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010551 10 C -0.018450 0.000461 0.000187 -0.055811 0.000218 0.093307 11 H 0.000460 -0.000005 -0.000011 -0.006387 0.000397 -0.021008 12 C -0.055832 -0.006392 0.001084 -0.052670 0.000010 -0.055808 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000218 14 C 0.093324 -0.021012 -0.010550 -0.055824 0.000216 -0.018447 15 H -0.021007 0.000959 -0.000563 -0.006390 0.000398 0.000461 16 H -0.010553 -0.000563 -0.000292 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003386 0.000187 -0.018450 0.000460 -0.055832 2 H 0.001854 -0.000042 -0.000011 0.000461 -0.000005 -0.006392 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001084 4 C -0.049724 -0.044492 0.001084 -0.055811 -0.006387 -0.052670 5 H 0.002274 -0.002380 -0.000016 0.000218 0.000397 0.000010 6 C 0.397087 0.387645 -0.010551 0.093307 -0.021008 -0.055808 7 H 0.474386 -0.024078 -0.000564 -0.021012 0.000959 -0.006388 8 H -0.024078 0.471774 -0.000292 -0.010546 -0.000564 0.001084 9 H -0.000564 -0.000292 0.471770 0.387642 -0.024074 -0.044487 10 C -0.021012 -0.010546 0.387642 5.373168 0.397084 0.438447 11 H 0.000959 -0.000564 -0.024074 0.397084 0.474387 -0.049730 12 C -0.006388 0.001084 -0.044487 0.438447 -0.049730 5.303775 13 H 0.000397 -0.000016 -0.002379 -0.042380 0.002274 0.407693 14 C 0.000460 0.000187 0.003386 -0.112842 0.000555 0.438445 15 H -0.000005 -0.000011 -0.000042 0.000556 0.001854 -0.049720 16 H -0.000011 0.000000 -0.000062 0.003385 -0.000042 -0.044482 13 14 15 16 1 C 0.000216 0.093324 -0.021007 -0.010553 2 H 0.000398 -0.021012 0.000959 -0.000563 3 H -0.000016 -0.010550 -0.000563 -0.000292 4 C 0.000010 -0.055824 -0.006390 0.001084 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000218 -0.018447 0.000461 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002379 0.003386 -0.000042 -0.000062 10 C -0.042380 -0.112842 0.000556 0.003385 11 H 0.002274 0.000555 0.001854 -0.000042 12 C 0.407693 0.438445 -0.049720 -0.044482 13 H 0.468738 -0.042382 0.002274 -0.002378 14 C -0.042382 5.373177 0.397080 0.387639 15 H 0.002274 0.397080 0.474385 -0.024076 16 H -0.002378 0.387639 -0.024076 0.471758 Mulliken atomic charges: 1 1 C -0.433410 2 H 0.223841 3 H 0.218421 4 C -0.225032 5 H 0.207334 6 C -0.433411 7 H 0.223851 8 H 0.218407 9 H 0.218410 10 C -0.433414 11 H 0.223848 12 C -0.225030 13 H 0.207328 14 C -0.433413 15 H 0.223846 16 H 0.218423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 4 C -0.017698 6 C 0.008846 10 C 0.008844 12 C -0.017701 14 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084211 2 H -0.009732 3 H 0.018033 4 C -0.212486 5 H 0.027450 6 C 0.084223 7 H -0.009720 8 H 0.018014 9 H 0.018017 10 C 0.084221 11 H -0.009720 12 C -0.212496 13 H 0.027444 14 C 0.084233 15 H -0.009723 16 H 0.018029 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092512 2 H 0.000000 3 H 0.000000 4 C -0.185037 5 H 0.000000 6 C 0.092518 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092519 11 H 0.000000 12 C -0.185052 13 H 0.000000 14 C 0.092540 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6420 ZZ= -36.8768 XY= -0.0025 XZ= -2.0258 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3225 ZZ= 2.0877 XY= -0.0025 XZ= -2.0258 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0026 ZZZ= 0.0003 XYY= -0.0005 XXY= -0.0006 XXZ= 0.0005 XZZ= 0.0003 YZZ= 0.0008 YYZ= -0.0007 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6239 YYYY= -308.2272 ZZZZ= -86.4944 XXXY= -0.0171 XXXZ= -13.2392 YYYX= -0.0047 YYYZ= -0.0036 ZZZX= -2.6545 ZZZY= -0.0012 XXYY= -111.4793 XXZZ= -73.4602 YYZZ= -68.8243 XXYZ= -0.0014 YYXZ= -4.0258 ZZXY= -0.0010 N-N= 2.317616261000D+02 E-N=-1.001864156997D+03 KE= 2.312268502275D+02 Exact polarizability: 64.162 -0.002 70.938 -5.805 -0.002 49.762 Approx polarizability: 63.870 -0.002 69.188 -7.400 -0.002 45.875 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 --- -817.9514 -2.2686 -1.8188 -0.8698 0.0007 0.0010 Low frequencies --- 0.0011 209.5322 396.0415 ****** 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 -- -817.9514 209.5322 396.0415 Red. masses -- 9.8846 2.2189 6.7658 Frc consts -- 3.8964 0.0574 0.6252 IR Inten -- 5.8636 1.5751 0.0000 Raman Activ -- 0.0000 0.0000 16.9004 Depolar (P) -- 0.6889 0.2726 0.3842 Depolar (U) -- 0.8158 0.4284 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 10 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 11 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2232 422.0033 497.0465 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4532 0.2096 0.2626 IR Inten -- 0.0001 6.3566 0.0000 Raman Activ -- 17.2153 0.0003 3.8807 Depolar (P) -- 0.7500 0.7473 0.5423 Depolar (U) -- 0.8571 0.8554 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 9 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 10 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0932 574.8318 876.1939 Red. masses -- 1.5774 2.6373 1.6027 Frc consts -- 0.2592 0.5134 0.7249 IR Inten -- 1.2925 0.0000 171.5407 Raman Activ -- 0.0000 36.2164 0.0178 Depolar (P) -- 0.7484 0.7495 0.7228 Depolar (U) -- 0.8561 0.8568 0.8391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.38 0.03 -0.12 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.35 0.00 -0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.38 -0.03 -0.12 9 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 10 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 11 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.31 0.00 -0.17 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6428 905.2894 909.6640 Red. masses -- 1.3916 1.1816 1.1448 Frc consts -- 0.6301 0.5705 0.5581 IR Inten -- 0.3141 30.2129 0.0019 Raman Activ -- 9.7346 0.0001 0.7401 Depolar (P) -- 0.7222 0.7375 0.7500 Depolar (U) -- 0.8387 0.8489 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 0.13 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 3 1 -0.29 -0.02 -0.15 -0.42 0.02 -0.17 0.20 0.11 0.25 4 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.40 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 0.00 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.13 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 -0.29 0.02 -0.15 0.42 0.02 0.17 -0.20 0.11 -0.25 9 1 0.32 0.02 0.16 -0.42 0.02 -0.16 -0.21 -0.11 -0.26 10 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 11 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.43 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 0.32 -0.02 0.16 0.42 0.02 0.16 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1715 1087.1586 1097.1230 Red. masses -- 1.2973 1.9470 1.2732 Frc consts -- 0.7939 1.3558 0.9030 IR Inten -- 3.4774 0.0000 38.3865 Raman Activ -- 0.0000 36.4381 0.0000 Depolar (P) -- 0.2449 0.1282 0.1635 Depolar (U) -- 0.3935 0.2272 0.2811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 8 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 9 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 10 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 11 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4466 1135.3442 1137.3410 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7605 1.2933 0.7821 IR Inten -- 0.0001 4.2947 2.7771 Raman Activ -- 3.5599 0.0000 0.0000 Depolar (P) -- 0.7500 0.3494 0.7495 Depolar (U) -- 0.8571 0.5178 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 3 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 0.24 0.12 -0.06 9 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 10 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 11 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9485 1221.9919 1247.3992 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9876 12.6253 7.7113 Depolar (P) -- 0.6648 0.0865 0.7500 Depolar (U) -- 0.7987 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 2 1 -0.16 0.01 -0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 3 1 -0.40 0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 4 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 0.33 0.05 0.05 8 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 9 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 10 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 11 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 12 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 0.07 0.01 0.02 15 1 0.16 0.01 0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1900 1367.8570 1391.5298 Red. masses -- 1.3422 1.4594 1.8718 Frc consts -- 1.2698 1.6089 2.1355 IR Inten -- 6.2040 2.9402 0.0000 Raman Activ -- 0.0000 0.0000 23.8881 Depolar (P) -- 0.1756 0.2794 0.2108 Depolar (U) -- 0.2987 0.4368 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 10 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 11 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 12 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8924 1414.4039 1575.2354 Red. masses -- 1.3655 1.9619 1.4007 Frc consts -- 1.6037 2.3124 2.0477 IR Inten -- 0.0000 1.1717 4.9081 Raman Activ -- 26.1073 0.0006 0.0000 Depolar (P) -- 0.7500 0.7448 0.7106 Depolar (U) -- 0.8571 0.8537 0.8308 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 10 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 11 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9714 1677.7148 1679.4512 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3752 2.0326 IR Inten -- 0.0000 0.1985 11.5239 Raman Activ -- 18.3085 0.0000 0.0017 Depolar (P) -- 0.7500 0.7456 0.7469 Depolar (U) -- 0.8571 0.8542 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.32 -0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 9 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 10 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 11 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7002 1731.9890 3299.2001 Red. masses -- 1.2185 2.5168 1.0604 Frc consts -- 2.0280 4.4483 6.8007 IR Inten -- 0.0011 0.0000 18.9410 Raman Activ -- 18.7577 3.3233 0.1606 Depolar (P) -- 0.7470 0.7500 0.7221 Depolar (U) -- 0.8552 0.8571 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 0.03 0.01 2 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.24 3 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.10 -0.30 0.16 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 6 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.01 -0.03 0.01 7 1 -0.07 0.33 0.05 -0.04 0.32 0.06 0.05 0.01 -0.27 8 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.34 0.17 9 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 -0.12 -0.34 0.18 10 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.01 0.03 0.01 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.27 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.24 16 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.10 0.30 0.16 34 35 36 A A A Frequencies -- 3299.6960 3303.9981 3306.0615 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0616 0.0061 42.1620 Raman Activ -- 48.5544 148.8471 0.0172 Depolar (P) -- 0.7500 0.2694 0.2615 Depolar (U) -- 0.8571 0.4245 0.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.06 -0.01 -0.33 -0.04 0.01 0.23 -0.06 0.02 0.34 3 1 -0.11 -0.34 0.18 0.10 0.29 -0.15 0.11 0.31 -0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.05 -0.01 0.30 -0.04 -0.01 0.23 0.05 0.02 -0.33 8 1 0.10 -0.30 -0.16 0.10 -0.30 -0.16 -0.11 0.31 0.16 9 1 0.10 0.30 -0.16 -0.10 -0.29 0.15 0.11 0.31 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.05 0.01 0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.06 0.01 -0.33 0.04 0.01 -0.22 0.06 0.02 -0.34 16 1 -0.11 0.34 0.18 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8808 3319.4661 3372.5029 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4693 IR Inten -- 26.5795 0.0002 6.2383 Raman Activ -- 0.0016 320.2785 0.0003 Depolar (P) -- 0.1533 0.1412 0.1141 Depolar (U) -- 0.2659 0.2475 0.2048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.04 0.01 -0.22 0.04 0.02 -0.26 -0.06 -0.03 0.36 8 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 9 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1302 3378.4970 3383.0124 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4995 IR Inten -- 0.0001 0.0001 43.2954 Raman Activ -- 124.6978 93.3235 0.0005 Depolar (P) -- 0.6439 0.7495 0.3979 Depolar (U) -- 0.7834 0.8568 0.5692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.37 -0.05 0.02 0.35 -0.06 0.03 0.36 3 1 0.10 0.30 -0.14 -0.09 -0.26 0.13 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.05 0.03 -0.33 0.06 0.03 -0.39 -0.06 -0.03 0.36 8 1 0.09 -0.27 -0.13 0.10 -0.29 -0.14 -0.09 0.27 0.13 9 1 -0.10 -0.30 0.14 0.09 0.26 -0.12 -0.09 -0.27 0.13 10 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 11 1 -0.06 0.03 0.37 0.05 -0.02 -0.35 -0.06 0.03 0.36 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.05 -0.03 0.33 -0.06 -0.03 0.39 -0.06 -0.03 0.36 16 1 -0.09 0.27 0.13 -0.10 0.29 0.14 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13117 447.39019 730.16012 X 0.99990 -0.00017 -0.01383 Y 0.00017 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59068 4.03393 2.47171 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.3 (Joules/Mol) 95.77254 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.81 603.17 607.17 715.14 (Kelvin) 759.81 827.05 1260.65 1261.29 1302.51 1308.80 1466.36 1564.18 1578.51 1593.37 1633.51 1636.38 1676.10 1758.17 1794.73 1823.20 1968.04 2002.10 2031.40 2035.01 2266.41 2310.63 2413.85 2416.35 2418.15 2491.94 4746.81 4747.52 4753.71 4756.68 4772.25 4775.97 4852.27 4860.37 4860.90 4867.39 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812980D-57 -57.089920 -131.454399 Total V=0 0.129347D+14 13.111755 30.190932 Vib (Bot) 0.216828D-69 -69.663885 -160.407023 Vib (Bot) 1 0.948081D+00 -0.023155 -0.053316 Vib (Bot) 2 0.451345D+00 -0.345491 -0.795523 Vib (Bot) 3 0.419093D+00 -0.377689 -0.869662 Vib (Bot) 4 0.415448D+00 -0.381484 -0.878399 Vib (Bot) 5 0.331525D+00 -0.479483 -1.104051 Vib (Bot) 6 0.303380D+00 -0.518013 -1.192770 Vib (Bot) 7 0.266461D+00 -0.574367 -1.322528 Vib (V=0) 0.344977D+01 0.537790 1.238308 Vib (V=0) 1 0.157185D+01 0.196410 0.452252 Vib (V=0) 2 0.117358D+01 0.069513 0.160060 Vib (V=0) 3 0.115241D+01 0.061607 0.141856 Vib (V=0) 4 0.115007D+01 0.060726 0.139827 Vib (V=0) 5 0.109992D+01 0.041363 0.095241 Vib (V=0) 6 0.108484D+01 0.035366 0.081434 Vib (V=0) 7 0.106657D+01 0.027989 0.064448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108167 11.761990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000871 0.000003316 0.000015318 2 1 -0.000006604 0.000003409 -0.000007511 3 1 0.000008079 -0.000001766 -0.000010645 4 6 0.000014508 0.000003610 -0.000003404 5 1 0.000000084 -0.000001809 0.000000805 6 6 -0.000009742 0.000008897 0.000004034 7 1 0.000003300 0.000002335 0.000005373 8 1 -0.000006826 -0.000006311 0.000003492 9 1 0.000005700 -0.000000308 -0.000010516 10 6 0.000001832 -0.000013130 0.000000679 11 1 -0.000003861 0.000001668 -0.000006541 12 6 0.000002107 0.000000301 0.000004353 13 1 0.000000755 0.000003468 0.000000735 14 6 -0.000007278 0.000000908 0.000006853 15 1 -0.000003756 -0.000000895 -0.000003298 16 1 0.000000833 -0.000003693 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015318 RMS 0.000005899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009032 RMS 0.000001714 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 --- -0.02906 0.00162 0.00600 0.00600 0.00630 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01637 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02330 0.02520 Eigenvalues --- 0.02942 0.03316 0.03756 0.04686 0.06354 Eigenvalues --- 0.06540 0.06802 0.08432 0.20349 0.23353 Eigenvalues --- 0.24012 0.25621 0.26218 0.26926 0.27649 Eigenvalues --- 0.28060 0.29713 0.31525 0.32552 0.32813 Eigenvalues --- 0.38942 0.39028 Eigenvectors required to have negative eigenvalues: R21 R5 R26 R20 R10 1 -0.30988 0.30680 -0.20282 -0.20279 0.20027 R7 R6 R9 R22 R24 1 0.20026 0.12432 0.12431 -0.12291 -0.12290 Angle between quadratic step and forces= 71.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012282 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 R3 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R4 5.05811 0.00000 0.00000 0.00023 0.00023 5.05834 R5 3.81790 0.00000 0.00000 0.00016 0.00016 3.81806 R6 4.52066 0.00000 0.00000 0.00004 0.00004 4.52070 R7 4.64312 0.00000 0.00000 0.00019 0.00019 4.64331 R8 5.24711 0.00000 0.00000 0.00043 0.00043 5.24753 R9 4.52055 0.00000 0.00000 0.00015 0.00015 4.52070 R10 4.64324 0.00000 0.00000 0.00007 0.00007 4.64331 R11 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62531 0.00001 0.00000 0.00002 0.00002 2.62534 R13 5.05839 0.00000 0.00000 -0.00005 -0.00005 5.05834 R14 5.24789 0.00000 0.00000 -0.00036 -0.00036 5.24753 R15 5.44049 0.00000 0.00000 0.00005 0.00005 5.44054 R16 5.05820 0.00000 0.00000 0.00014 0.00014 5.05834 R17 5.24735 0.00000 0.00000 0.00018 0.00018 5.24753 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R20 4.64322 0.00000 0.00000 0.00009 0.00009 4.64331 R21 3.81793 0.00000 0.00000 0.00014 0.00014 3.81806 R22 4.52055 0.00000 0.00000 0.00015 0.00015 4.52070 R23 5.05843 0.00000 0.00000 -0.00008 -0.00008 5.05834 R24 4.52045 0.00000 0.00000 0.00025 0.00025 4.52070 R25 5.24786 0.00000 0.00000 -0.00033 -0.00033 5.24753 R26 4.64336 0.00000 0.00000 -0.00005 -0.00005 4.64331 R27 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R28 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R29 2.62535 0.00000 0.00000 -0.00001 -0.00001 2.62534 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R32 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R33 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A2 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A3 2.14091 0.00000 0.00000 0.00000 0.00000 2.14092 A4 1.43571 0.00000 0.00000 -0.00002 -0.00002 1.43568 A5 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A6 2.28773 0.00000 0.00000 -0.00010 -0.00010 2.28763 A7 1.49310 0.00000 0.00000 -0.00012 -0.00012 1.49297 A8 1.51978 0.00000 0.00000 0.00003 0.00003 1.51981 A9 2.22230 0.00000 0.00000 -0.00002 -0.00002 2.22228 A10 0.85935 0.00000 0.00000 -0.00005 -0.00005 0.85930 A11 0.85172 0.00000 0.00000 -0.00004 -0.00004 0.85169 A12 0.76079 0.00000 0.00000 -0.00001 -0.00001 0.76077 A13 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A14 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A15 1.67937 0.00000 0.00000 0.00007 0.00007 1.67943 A16 1.86639 0.00000 0.00000 0.00001 0.00001 1.86640 A17 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A18 1.90981 0.00000 0.00000 -0.00019 -0.00019 1.90962 A19 1.51541 0.00000 0.00000 -0.00021 -0.00021 1.51520 A20 2.13775 0.00000 0.00000 -0.00008 -0.00008 2.13767 A21 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A22 1.51517 0.00000 0.00000 0.00004 0.00004 1.51520 A23 1.67950 0.00000 0.00000 -0.00006 -0.00006 1.67943 A24 1.86642 0.00000 0.00000 -0.00001 -0.00001 1.86640 A25 0.93492 0.00000 0.00000 -0.00003 -0.00003 0.93489 A26 1.03768 0.00000 0.00000 -0.00007 -0.00007 1.03761 A27 0.77038 0.00000 0.00000 0.00003 0.00003 0.77041 A28 1.03763 0.00000 0.00000 -0.00002 -0.00002 1.03761 A29 0.95658 0.00000 0.00000 -0.00007 -0.00007 0.95651 A30 0.77044 0.00000 0.00000 -0.00003 -0.00003 0.77041 A31 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A32 2.07697 0.00000 0.00000 0.00010 0.00010 2.07707 A33 2.22238 0.00000 0.00000 -0.00010 -0.00010 2.22228 A34 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A35 1.43545 0.00000 0.00000 0.00023 0.00023 1.43568 A36 2.14083 0.00000 0.00000 0.00009 0.00009 2.14092 A37 1.52006 0.00000 0.00000 -0.00025 -0.00025 1.51981 A38 1.49292 0.00000 0.00000 0.00005 0.00005 1.49297 A39 2.28771 0.00000 0.00000 -0.00008 -0.00008 2.28763 A40 0.76080 0.00000 0.00000 -0.00003 -0.00003 0.76077 A41 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A42 0.85930 0.00000 0.00000 0.00001 0.00001 0.85930 A43 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A44 0.85164 0.00000 0.00000 0.00004 0.00004 0.85169 A45 2.28761 0.00000 0.00000 0.00002 0.00002 2.28763 A46 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A47 1.49281 0.00000 0.00000 0.00016 0.00016 1.49297 A48 2.14090 0.00000 0.00000 0.00001 0.00001 2.14092 A49 1.51998 0.00000 0.00000 -0.00018 -0.00018 1.51981 A50 1.43554 0.00000 0.00000 0.00015 0.00015 1.43568 A51 2.22235 0.00000 0.00000 -0.00008 -0.00008 2.22228 A52 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98651 A53 2.07701 0.00000 0.00000 0.00007 0.00007 2.07707 A54 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A55 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93489 A56 1.03763 0.00000 0.00000 -0.00003 -0.00003 1.03761 A57 1.67948 0.00000 0.00000 -0.00005 -0.00005 1.67943 A58 1.90956 0.00000 0.00000 0.00006 0.00006 1.90962 A59 0.77045 0.00000 0.00000 -0.00005 -0.00005 0.77041 A60 1.03767 0.00000 0.00000 -0.00006 -0.00006 1.03761 A61 0.95658 0.00000 0.00000 -0.00007 -0.00007 0.95651 A62 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A63 1.51511 0.00000 0.00000 0.00009 0.00009 1.51520 A64 0.77039 0.00000 0.00000 0.00001 0.00001 0.77041 A65 2.13771 0.00000 0.00000 -0.00004 -0.00004 2.13767 A66 1.90977 0.00000 0.00000 -0.00015 -0.00015 1.90962 A67 1.67939 0.00000 0.00000 0.00004 0.00004 1.67943 A68 1.51537 0.00000 0.00000 -0.00017 -0.00017 1.51520 A69 1.86643 0.00000 0.00000 -0.00003 -0.00003 1.86640 A70 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A71 2.10320 0.00000 0.00000 -0.00005 -0.00005 2.10314 A72 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A73 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A74 0.85934 0.00000 0.00000 -0.00004 -0.00004 0.85930 A75 2.14101 0.00000 0.00000 -0.00009 -0.00009 2.14092 A76 1.49299 0.00000 0.00000 -0.00001 -0.00001 1.49297 A77 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A78 2.22222 0.00000 0.00000 0.00005 0.00005 2.22228 A79 1.43581 0.00000 0.00000 -0.00013 -0.00013 1.43568 A80 1.51972 0.00000 0.00000 0.00009 0.00009 1.51981 A81 2.28763 0.00000 0.00000 0.00000 0.00000 2.28763 A82 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A83 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A84 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 D1 2.87107 0.00000 0.00000 -0.00004 -0.00004 2.87103 D2 -0.62497 0.00000 0.00000 -0.00007 -0.00007 -0.62503 D3 -1.38798 0.00000 0.00000 -0.00022 -0.00022 -1.38819 D4 -1.74360 0.00000 0.00000 -0.00028 -0.00028 -1.74388 D5 0.31567 0.00000 0.00000 -0.00010 -0.00010 0.31556 D6 3.10282 0.00000 0.00000 -0.00013 -0.00013 3.10268 D7 2.33981 0.00000 0.00000 -0.00028 -0.00028 2.33952 D8 1.98418 0.00000 0.00000 -0.00034 -0.00034 1.98384 D9 -1.61218 0.00000 0.00000 -0.00012 -0.00012 -1.61230 D10 1.17497 0.00000 0.00000 -0.00015 -0.00015 1.17482 D11 0.41195 0.00000 0.00000 -0.00030 -0.00030 0.41166 D12 0.05633 0.00000 0.00000 -0.00036 -0.00036 0.05597 D13 -2.54998 0.00000 0.00000 0.00009 0.00009 -2.54989 D14 -3.00884 0.00000 0.00000 0.00005 0.00005 -3.00879 D15 -2.15590 0.00000 0.00000 0.00035 0.00035 -2.15555 D16 1.98334 0.00000 0.00000 0.00032 0.00032 1.98366 D17 -2.07078 0.00000 0.00000 -0.00019 -0.00019 -2.07097 D18 -2.52964 0.00000 0.00000 -0.00023 -0.00023 -2.52987 D19 -1.67670 0.00000 0.00000 0.00007 0.00007 -1.67663 D20 2.46253 0.00000 0.00000 0.00005 0.00005 2.46258 D21 -3.09909 0.00000 0.00000 -0.00021 -0.00021 -3.09930 D22 2.72523 0.00000 0.00000 -0.00025 -0.00025 2.72499 D23 -2.70501 0.00000 0.00000 0.00005 0.00005 -2.70496 D24 1.43422 0.00000 0.00000 0.00003 0.00003 1.43425 D25 0.90269 0.00000 0.00000 0.00013 0.00013 0.90281 D26 0.62523 0.00000 0.00000 -0.00020 -0.00020 0.62503 D27 -3.10262 0.00000 0.00000 -0.00006 -0.00006 -3.10268 D28 -1.17439 0.00000 0.00000 -0.00042 -0.00042 -1.17482 D29 -2.87081 0.00000 0.00000 -0.00022 -0.00022 -2.87103 D30 -0.31548 0.00000 0.00000 -0.00009 -0.00009 -0.31556 D31 1.61275 0.00000 0.00000 -0.00045 -0.00045 1.61230 D32 1.38841 0.00000 0.00000 -0.00021 -0.00021 1.38819 D33 -2.33945 0.00000 0.00000 -0.00008 -0.00008 -2.33952 D34 -0.41122 0.00000 0.00000 -0.00044 -0.00044 -0.41166 D35 1.74413 0.00000 0.00000 -0.00026 -0.00026 1.74388 D36 -1.98372 0.00000 0.00000 -0.00012 -0.00012 -1.98384 D37 -0.05549 0.00000 0.00000 -0.00048 -0.00048 -0.05597 D38 1.67676 0.00000 0.00000 -0.00013 -0.00013 1.67663 D39 2.70512 0.00000 0.00000 -0.00016 -0.00016 2.70496 D40 2.15519 0.00000 0.00000 0.00037 0.00037 2.15555 D41 -2.46243 0.00000 0.00000 -0.00015 -0.00015 -2.46258 D42 -1.43407 0.00000 0.00000 -0.00017 -0.00017 -1.43425 D43 -1.98401 0.00000 0.00000 0.00035 0.00035 -1.98366 D44 2.07128 0.00000 0.00000 -0.00031 -0.00031 2.07097 D45 3.09964 0.00000 0.00000 -0.00033 -0.00033 3.09930 D46 2.54970 0.00000 0.00000 0.00019 0.00019 2.54989 D47 2.53016 0.00000 0.00000 -0.00029 -0.00029 2.52987 D48 -2.72467 0.00000 0.00000 -0.00032 -0.00032 -2.72499 D49 3.00858 0.00000 0.00000 0.00020 0.00020 3.00879 D50 2.41958 0.00000 0.00000 0.00007 0.00007 2.41965 D51 -2.41963 0.00000 0.00000 -0.00002 -0.00002 -2.41965 D52 3.14130 0.00000 0.00000 0.00030 0.00030 -3.14159 D53 -3.14135 0.00000 0.00000 -0.00024 -0.00024 3.14159 D54 -1.69737 0.00000 0.00000 -0.00033 -0.00033 -1.69770 D55 -2.41963 0.00000 0.00000 -0.00002 -0.00002 -2.41965 D56 1.69784 0.00000 0.00000 -0.00013 -0.00013 1.69770 D57 -3.14137 0.00000 0.00000 -0.00022 -0.00022 3.14159 D58 2.41955 0.00000 0.00000 0.00009 0.00009 2.41965 D59 2.46258 0.00000 0.00000 0.00001 0.00001 2.46258 D60 1.43428 0.00000 0.00000 -0.00003 -0.00003 1.43425 D61 1.98345 0.00000 0.00000 0.00021 0.00021 1.98366 D62 -1.67661 0.00000 0.00000 -0.00002 -0.00002 -1.67663 D63 -2.70491 0.00000 0.00000 -0.00005 -0.00005 -2.70496 D64 -2.15574 0.00000 0.00000 0.00018 0.00018 -2.15555 D65 -2.07071 0.00000 0.00000 -0.00026 -0.00026 -2.07097 D66 -3.09901 0.00000 0.00000 -0.00030 -0.00030 -3.09930 D67 -2.54983 0.00000 0.00000 -0.00006 -0.00006 -2.54989 D68 -2.52957 0.00000 0.00000 -0.00030 -0.00030 -2.52987 D69 2.72532 0.00000 0.00000 -0.00033 -0.00033 2.72499 D70 -3.00869 0.00000 0.00000 -0.00009 -0.00009 -3.00879 D71 -0.90267 0.00000 0.00000 -0.00014 -0.00014 -0.90281 D72 -2.02913 0.00000 0.00000 -0.00028 -0.00028 -2.02941 D73 2.54971 0.00000 0.00000 0.00018 0.00018 2.54989 D74 3.00862 0.00000 0.00000 0.00016 0.00016 3.00879 D75 -1.98402 0.00000 0.00000 0.00036 0.00036 -1.98366 D76 2.15521 0.00000 0.00000 0.00035 0.00035 2.15555 D77 3.09967 0.00000 0.00000 -0.00037 -0.00037 3.09930 D78 -2.72460 0.00000 0.00000 -0.00038 -0.00038 -2.72499 D79 -1.43406 0.00000 0.00000 -0.00019 -0.00019 -1.43425 D80 2.70516 0.00000 0.00000 -0.00020 -0.00020 2.70496 D81 2.07128 0.00000 0.00000 -0.00031 -0.00031 2.07097 D82 2.53019 0.00000 0.00000 -0.00033 -0.00033 2.52987 D83 -2.46244 0.00000 0.00000 -0.00014 -0.00014 -2.46258 D84 1.67678 0.00000 0.00000 -0.00015 -0.00015 1.67663 D85 2.02909 0.00000 0.00000 0.00032 0.00032 2.02941 D86 -0.41120 0.00000 0.00000 -0.00046 -0.00046 -0.41166 D87 -0.05545 0.00000 0.00000 -0.00052 -0.00052 -0.05597 D88 1.61271 0.00000 0.00000 -0.00041 -0.00041 1.61230 D89 -1.17439 0.00000 0.00000 -0.00043 -0.00043 -1.17482 D90 -2.33933 0.00000 0.00000 -0.00019 -0.00019 -2.33952 D91 -1.98358 0.00000 0.00000 -0.00026 -0.00026 -1.98384 D92 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D93 -3.10252 0.00000 0.00000 -0.00016 -0.00016 -3.10268 D94 1.38847 0.00000 0.00000 -0.00028 -0.00028 1.38819 D95 1.74422 0.00000 0.00000 -0.00035 -0.00035 1.74388 D96 -2.87080 0.00000 0.00000 -0.00023 -0.00023 -2.87103 D97 0.62528 0.00000 0.00000 -0.00025 -0.00025 0.62503 D98 0.41198 0.00000 0.00000 -0.00032 -0.00032 0.41166 D99 -1.38807 0.00000 0.00000 -0.00012 -0.00012 -1.38819 D100 2.33963 0.00000 0.00000 -0.00011 -0.00011 2.33952 D101 0.05636 0.00000 0.00000 -0.00039 -0.00039 0.05597 D102 -1.74369 0.00000 0.00000 -0.00019 -0.00019 -1.74388 D103 1.98401 0.00000 0.00000 -0.00017 -0.00017 1.98384 D104 1.17498 0.00000 0.00000 -0.00016 -0.00016 1.17482 D105 -0.62506 0.00000 0.00000 0.00003 0.00003 -0.62503 D106 3.10263 0.00000 0.00000 0.00005 0.00005 3.10268 D107 -1.61212 0.00000 0.00000 -0.00018 -0.00018 -1.61230 D108 2.87102 0.00000 0.00000 0.00002 0.00002 2.87103 D109 0.31553 0.00000 0.00000 0.00003 0.00003 0.31556 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.168909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6766 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0203 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3922 -DE/DX = 0.0 ! ! R7 R(1,16) 2.457 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7766 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3922 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,10) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6767 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7768 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R21 R(6,10) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,11) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R24 R(7,10) 2.3921 -DE/DX = 0.0 ! ! R25 R(7,12) 2.777 -DE/DX = 0.0 ! ! R26 R(8,10) 2.4572 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8762 -DE/DX = 0.0 ! ! A3 A(2,1,15) 122.6653 -DE/DX = 0.0 ! ! A4 A(2,1,16) 82.26 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0084 -DE/DX = 0.0 ! ! A6 A(3,1,12) 131.0774 -DE/DX = 0.0 ! ! A7 A(3,1,15) 85.5481 -DE/DX = 0.0 ! ! A8 A(3,1,16) 87.0769 -DE/DX = 0.0 ! ! A9 A(4,1,16) 127.3283 -DE/DX = 0.0 ! ! A10 A(12,1,15) 49.2371 -DE/DX = 0.0 ! ! A11 A(12,1,16) 48.8002 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.5899 -DE/DX = 0.0 ! ! A13 A(1,4,5) 118.1905 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.5024 -DE/DX = 0.0 ! ! A15 A(1,4,10) 96.2206 -DE/DX = 0.0 ! ! A16 A(1,4,11) 106.9363 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1915 -DE/DX = 0.0 ! ! A18 A(5,4,10) 109.4242 -DE/DX = 0.0 ! ! A19 A(5,4,11) 86.8268 -DE/DX = 0.0 ! ! A20 A(5,4,12) 122.4838 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.4117 -DE/DX = 0.0 ! ! A22 A(5,4,15) 86.8126 -DE/DX = 0.0 ! ! A23 A(6,4,14) 96.228 -DE/DX = 0.0 ! ! A24 A(6,4,15) 106.9379 -DE/DX = 0.0 ! ! A25 A(10,4,14) 53.5671 -DE/DX = 0.0 ! ! A26 A(10,4,15) 59.4546 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.1397 -DE/DX = 0.0 ! ! A28 A(11,4,14) 59.4517 -DE/DX = 0.0 ! ! A29 A(11,4,15) 54.808 -DE/DX = 0.0 ! ! A30 A(12,4,15) 44.143 -DE/DX = 0.0 ! ! A31 A(4,6,7) 118.8765 -DE/DX = 0.0 ! ! A32 A(4,6,8) 119.0018 -DE/DX = 0.0 ! ! A33 A(4,6,9) 127.3329 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8181 -DE/DX = 0.0 ! ! A35 A(7,6,9) 82.2454 -DE/DX = 0.0 ! ! A36 A(7,6,11) 122.6605 -DE/DX = 0.0 ! ! A37 A(8,6,9) 87.0928 -DE/DX = 0.0 ! ! A38 A(8,6,11) 85.5381 -DE/DX = 0.0 ! ! A39 A(8,6,12) 131.0761 -DE/DX = 0.0 ! ! A40 A(9,6,11) 43.5909 -DE/DX = 0.0 ! ! A41 A(9,6,12) 48.7972 -DE/DX = 0.0 ! ! A42 A(11,6,12) 49.234 -DE/DX = 0.0 ! ! A43 A(4,10,7) 49.2352 -DE/DX = 0.0 ! ! A44 A(4,10,8) 48.7956 -DE/DX = 0.0 ! ! A45 A(4,10,9) 131.0705 -DE/DX = 0.0 ! ! A46 A(7,10,8) 43.5896 -DE/DX = 0.0 ! ! A47 A(7,10,9) 85.5317 -DE/DX = 0.0 ! ! A48 A(7,10,11) 122.6647 -DE/DX = 0.0 ! ! A49 A(8,10,9) 87.0887 -DE/DX = 0.0 ! ! A50 A(8,10,11) 82.2503 -DE/DX = 0.0 ! ! A51 A(8,10,12) 127.3316 -DE/DX = 0.0 ! ! A52 A(9,10,11) 113.8208 -DE/DX = 0.0 ! ! A53 A(9,10,12) 119.0036 -DE/DX = 0.0 ! ! A54 A(11,10,12) 118.8729 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5663 -DE/DX = 0.0 ! ! A56 A(1,12,7) 59.4521 -DE/DX = 0.0 ! ! A57 A(1,12,10) 96.2271 -DE/DX = 0.0 ! ! A58 A(1,12,13) 109.4098 -DE/DX = 0.0 ! ! A59 A(2,12,4) 44.1437 -DE/DX = 0.0 ! ! A60 A(2,12,6) 59.4539 -DE/DX = 0.0 ! ! A61 A(2,12,7) 54.8079 -DE/DX = 0.0 ! ! A62 A(2,12,10) 106.9368 -DE/DX = 0.0 ! ! A63 A(2,12,13) 86.8094 -DE/DX = 0.0 ! ! A64 A(4,12,7) 44.1403 -DE/DX = 0.0 ! ! A65 A(4,12,13) 122.4816 -DE/DX = 0.0 ! ! A66 A(6,12,13) 109.4219 -DE/DX = 0.0 ! ! A67 A(6,12,14) 96.2221 -DE/DX = 0.0 ! ! A68 A(7,12,13) 86.8243 -DE/DX = 0.0 ! ! A69 A(7,12,14) 106.9386 -DE/DX = 0.0 ! ! A70 A(10,12,13) 118.1902 -DE/DX = 0.0 ! ! A71 A(10,12,14) 120.5042 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1892 -DE/DX = 0.0 ! ! A73 A(2,14,3) 43.589 -DE/DX = 0.0 ! ! A74 A(2,14,4) 49.2368 -DE/DX = 0.0 ! ! A75 A(2,14,15) 122.6709 -DE/DX = 0.0 ! ! A76 A(2,14,16) 85.5418 -DE/DX = 0.0 ! ! A77 A(3,14,4) 48.7992 -DE/DX = 0.0 ! ! A78 A(3,14,12) 127.324 -DE/DX = 0.0 ! ! A79 A(3,14,15) 82.2661 -DE/DX = 0.0 ! ! A80 A(3,14,16) 87.0734 -DE/DX = 0.0 ! ! A81 A(4,14,16) 131.0716 -DE/DX = 0.0 ! ! A82 A(12,14,15) 118.8772 -DE/DX = 0.0 ! ! A83 A(12,14,16) 119.0061 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8179 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5002 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8079 -DE/DX = 0.0 ! ! D3 D(2,1,4,10) -79.5252 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) -99.9009 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.0864 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7783 -DE/DX = 0.0 ! ! D7 D(3,1,4,10) 134.0611 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) 113.6853 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -92.3713 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 67.3206 -DE/DX = 0.0 ! ! D11 D(16,1,4,10) 23.6033 -DE/DX = 0.0 ! ! D12 D(16,1,4,11) 3.2275 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) -146.1032 -DE/DX = 0.0 ! ! D14 D(3,1,12,7) -172.3937 -DE/DX = 0.0 ! ! D15 D(3,1,12,10) -123.5239 -DE/DX = 0.0 ! ! D16 D(3,1,12,13) 113.6368 -DE/DX = 0.0 ! ! D17 D(15,1,12,6) -118.6472 -DE/DX = 0.0 ! ! D18 D(15,1,12,7) -144.9377 -DE/DX = 0.0 ! ! D19 D(15,1,12,10) -96.0679 -DE/DX = 0.0 ! ! D20 D(15,1,12,13) 141.0928 -DE/DX = 0.0 ! ! D21 D(16,1,12,6) -177.565 -DE/DX = 0.0 ! ! D22 D(16,1,12,7) 156.1445 -DE/DX = 0.0 ! ! D23 D(16,1,12,10) -154.9858 -DE/DX = 0.0 ! ! D24 D(16,1,12,13) 82.1749 -DE/DX = 0.0 ! ! D25 D(1,2,12,14) 51.7201 -DE/DX = 0.0 ! ! D26 D(1,4,6,7) 35.8229 -DE/DX = 0.0 ! ! D27 D(1,4,6,8) -177.7672 -DE/DX = 0.0 ! ! D28 D(1,4,6,9) -67.2878 -DE/DX = 0.0 ! ! D29 D(5,4,6,7) -164.4854 -DE/DX = 0.0 ! ! D30 D(5,4,6,8) -18.0755 -DE/DX = 0.0 ! ! D31 D(5,4,6,9) 92.4039 -DE/DX = 0.0 ! ! D32 D(14,4,6,7) 79.5498 -DE/DX = 0.0 ! ! D33 D(14,4,6,8) -134.0404 -DE/DX = 0.0 ! ! D34 D(14,4,6,9) -23.5609 -DE/DX = 0.0 ! ! D35 D(15,4,6,7) 99.9314 -DE/DX = 0.0 ! ! D36 D(15,4,6,8) -113.6587 -DE/DX = 0.0 ! ! D37 D(15,4,6,9) -3.1793 -DE/DX = 0.0 ! ! D38 D(1,4,10,7) 96.0714 -DE/DX = 0.0 ! ! D39 D(1,4,10,8) 154.992 -DE/DX = 0.0 ! ! D40 D(1,4,10,9) 123.4831 -DE/DX = 0.0 ! ! D41 D(5,4,10,7) -141.087 -DE/DX = 0.0 ! ! D42 D(5,4,10,8) -82.1664 -DE/DX = 0.0 ! ! D43 D(5,4,10,9) -113.6752 -DE/DX = 0.0 ! ! D44 D(14,4,10,7) 118.6755 -DE/DX = 0.0 ! ! D45 D(14,4,10,8) 177.5961 -DE/DX = 0.0 ! ! D46 D(14,4,10,9) 146.0873 -DE/DX = 0.0 ! ! D47 D(15,4,10,7) 144.9674 -DE/DX = 0.0 ! ! D48 D(15,4,10,8) -156.112 -DE/DX = 0.0 ! ! D49 D(15,4,10,9) 172.3792 -DE/DX = 0.0 ! ! D50 D(5,4,12,2) 138.6316 -DE/DX = 0.0 ! ! D51 D(5,4,12,7) -138.6347 -DE/DX = 0.0 ! ! D52 D(5,4,12,13) -180.017 -DE/DX = 0.0 ! ! D53 D(11,4,12,2) 180.014 -DE/DX = 0.0 ! ! D54 D(11,4,12,7) -97.2523 -DE/DX = 0.0 ! ! D55 D(11,4,12,13) -138.6346 -DE/DX = 0.0 ! ! D56 D(15,4,12,2) 97.2788 -DE/DX = 0.0 ! ! D57 D(15,4,12,7) 180.0125 -DE/DX = 0.0 ! ! D58 D(15,4,12,13) 138.6302 -DE/DX = 0.0 ! ! D59 D(5,4,14,2) 141.0952 -DE/DX = 0.0 ! ! D60 D(5,4,14,3) 82.178 -DE/DX = 0.0 ! ! D61 D(5,4,14,16) 113.6434 -DE/DX = 0.0 ! ! D62 D(6,4,14,2) -96.0628 -DE/DX = 0.0 ! ! D63 D(6,4,14,3) -154.98 -DE/DX = 0.0 ! ! D64 D(6,4,14,16) -123.5146 -DE/DX = 0.0 ! ! D65 D(10,4,14,2) -118.6429 -DE/DX = 0.0 ! ! D66 D(10,4,14,3) -177.5601 -DE/DX = 0.0 ! ! D67 D(10,4,14,16) -146.0947 -DE/DX = 0.0 ! ! D68 D(11,4,14,2) -144.9336 -DE/DX = 0.0 ! ! D69 D(11,4,14,3) 156.1491 -DE/DX = 0.0 ! ! D70 D(11,4,14,16) -172.3854 -DE/DX = 0.0 ! ! D71 D(14,4,15,1) -51.7192 -DE/DX = 0.0 ! ! D72 D(10,6,11,4) -116.2605 -DE/DX = 0.0 ! ! D73 D(8,6,12,1) 146.0878 -DE/DX = 0.0 ! ! D74 D(8,6,12,2) 172.3814 -DE/DX = 0.0 ! ! D75 D(8,6,12,13) -113.6757 -DE/DX = 0.0 ! ! D76 D(8,6,12,14) 123.4842 -DE/DX = 0.0 ! ! D77 D(9,6,12,1) 177.5981 -DE/DX = 0.0 ! ! D78 D(9,6,12,2) -156.1083 -DE/DX = 0.0 ! ! D79 D(9,6,12,13) -82.1654 -DE/DX = 0.0 ! ! D80 D(9,6,12,14) 154.9945 -DE/DX = 0.0 ! ! D81 D(11,6,12,1) 118.6758 -DE/DX = 0.0 ! ! D82 D(11,6,12,2) 144.9695 -DE/DX = 0.0 ! ! D83 D(11,6,12,13) -141.0877 -DE/DX = 0.0 ! ! D84 D(11,6,12,14) 96.0722 -DE/DX = 0.0 ! ! D85 D(6,7,10,12) 116.2583 -DE/DX = 0.0 ! ! D86 D(8,10,12,1) -23.56 -DE/DX = 0.0 ! ! D87 D(8,10,12,2) -3.1769 -DE/DX = 0.0 ! ! D88 D(8,10,12,13) 92.4014 -DE/DX = 0.0 ! ! D89 D(8,10,12,14) -67.2875 -DE/DX = 0.0 ! ! D90 D(9,10,12,1) -134.0338 -DE/DX = 0.0 ! ! D91 D(9,10,12,2) -113.6508 -DE/DX = 0.0 ! ! D92 D(9,10,12,13) -18.0724 -DE/DX = 0.0 ! ! D93 D(9,10,12,14) -177.7614 -DE/DX = 0.0 ! ! D94 D(11,10,12,1) 79.5537 -DE/DX = 0.0 ! ! D95 D(11,10,12,2) 99.9367 -DE/DX = 0.0 ! ! D96 D(11,10,12,13) -164.4849 -DE/DX = 0.0 ! ! D97 D(11,10,12,14) 35.8262 -DE/DX = 0.0 ! ! D98 D(6,12,14,3) 23.6046 -DE/DX = 0.0 ! ! D99 D(6,12,14,15) -79.5305 -DE/DX = 0.0 ! ! D100 D(6,12,14,16) 134.051 -DE/DX = 0.0 ! ! D101 D(7,12,14,3) 3.229 -DE/DX = 0.0 ! ! D102 D(7,12,14,15) -99.906 -DE/DX = 0.0 ! ! D103 D(7,12,14,16) 113.6754 -DE/DX = 0.0 ! ! D104 D(10,12,14,3) 67.3214 -DE/DX = 0.0 ! ! D105 D(10,12,14,15) -35.8136 -DE/DX = 0.0 ! ! D106 D(10,12,14,16) 177.7679 -DE/DX = 0.0 ! ! D107 D(13,12,14,3) -92.3677 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) 164.4973 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 23:33:08 2011.