Entering Link 1 = C:\G03W\l1.exe PID= 208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2011 ****************************************** %chk=H:/Comp. Labs Deuce/Mod 3/boat_TS_QST2_opt.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Boat TS QST2 Opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 9 B10 1 A9 4 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 7 B13 4 A12 1 D11 0 H 14 B14 7 A13 4 D12 0 H 14 B15 7 A14 4 D13 0 Variables: B1 1.08478 B2 1.08556 B3 1.55272 B4 1.08556 B5 1.08478 B6 1.50908 B7 1.07694 B8 1.50908 B9 1.07694 B10 1.31627 B11 1.07466 B12 1.07336 B13 1.31627 B14 1.07336 B15 1.07466 A1 107.69899 A2 109.41087 A3 108.35316 A4 109.41087 A5 111.3624 A6 115.51266 A7 111.3624 A8 115.51266 A9 124.80191 A10 121.81911 A11 121.86189 A12 124.80191 A13 121.86189 A14 121.81911 D1 117.57343 D2 62.83783 D3 180. D4 -58.22896 D5 64.27509 D6 -180. D7 -64.27509 D8 114.66017 D9 1.15802 D10 -179.06719 D11 -114.66017 D12 179.06719 D13 -1.15801 ----------------- Chair TS QST2 Opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 5.93652 3 145.96014 2 -156.12539 0 H 4 B3 1 A2 3 -180. 0 H 4 B4 1 95.24533 3 -21.36499 0 C 4 B5 1 A3 3 D1 0 H 7 B6 4 A4 1 D2 0 C 4 B7 5 A5 6 D3 0 H 9 B8 4 A6 5 D4 0 C 9 B9 4 A7 1 D5 0 H 4 B10 5 A8 6 D6 0 H 4 B11 5 A9 6 D7 0 C 7 1.50908 4 124.80191 9 -26.8284 0 H 4 B12 5 A10 6 -155.39826 0 H 4 B13 5 175.21277 6 -156.76062 0 Variables: B1 1.07466 B2 1.07336 B3 1.07336 B4 1.07466 B5 1.31627 B6 1.07694 B7 4.83278 B8 1.07694 B9 1.50908 B10 3.91917 B11 3.44117 B12 3.22542 B13 2.63434 A1 116.31865 A2 145.96014 A3 29.37288 A4 119.67699 A5 150.94181 A6 93.86096 A7 26.23324 A8 125.82861 A9 133.43691 A10 142.33681 D1 135.03077 D2 152.0656 D3 144.91657 D4 -149.53675 D5 -56.97094 D6 153.21952 D7 119.93325 Iteration 1 RMS(Cart)= 0.14887771 RMS(Int)= 0.64614254 Iteration 2 RMS(Cart)= 0.13963207 RMS(Int)= 0.56982170 Iteration 3 RMS(Cart)= 0.11939614 RMS(Int)= 0.49943578 Iteration 4 RMS(Cart)= 0.09300295 RMS(Int)= 0.43553603 Iteration 5 RMS(Cart)= 0.08131014 RMS(Int)= 0.37650897 Iteration 6 RMS(Cart)= 0.07498962 RMS(Int)= 0.32168974 Iteration 7 RMS(Cart)= 0.07113750 RMS(Int)= 0.27096823 Iteration 8 RMS(Cart)= 0.06735903 RMS(Int)= 0.22522997 Iteration 9 RMS(Cart)= 0.06213545 RMS(Int)= 0.18625828 Iteration 10 RMS(Cart)= 0.05574999 RMS(Int)= 0.15486242 Iteration 11 RMS(Cart)= 0.05039474 RMS(Int)= 0.13188035 Iteration 12 RMS(Cart)= 0.03395003 RMS(Int)= 0.11766765 Iteration 13 RMS(Cart)= 0.02797173 RMS(Int)= 0.10783291 Iteration 14 RMS(Cart)= 0.02665284 RMS(Int)= 0.10123831 Iteration 15 RMS(Cart)= 0.02579235 RMS(Int)= 0.09772579 Iteration 16 RMS(Cart)= 0.01930148 RMS(Int)= 0.09697239 Iteration 17 RMS(Cart)= 0.00078337 RMS(Int)= 0.09697784 Iteration 18 RMS(Cart)= 0.00021962 RMS(Int)= 0.09697881 Iteration 19 RMS(Cart)= 0.00006748 RMS(Int)= 0.09697866 Iteration 20 RMS(Cart)= 0.00002306 RMS(Int)= 0.09697846 Iteration 21 RMS(Cart)= 0.00000826 RMS(Int)= 0.09697835 Iteration 22 RMS(Cart)= 0.00000303 RMS(Int)= 0.09697830 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.09697828 Iteration 24 RMS(Cart)= 0.00000042 RMS(Int)= 0.09697827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 3.7718 1.5527 5.9365 estimate D2E/DX2 ! ! R4 R(1,9) 1.3754 1.5091 1.3163 estimate D2E/DX2 ! ! R5 R(4,5) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R6 R(4,6) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R7 R(4,7) 1.3754 1.5091 1.3163 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.3754 1.3163 1.5091 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3754 1.3163 1.5091 estimate D2E/DX2 ! ! R12 R(11,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R13 R(11,13) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R14 R(14,15) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R15 R(14,16) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(11,14) 3.7718 5.9365 1.5527 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.4229 107.699 116.3187 estimate D2E/DX2 ! ! A2 A(2,1,4) 99.7346 109.4109 95.2453 estimate D2E/DX2 ! ! A3 A(2,1,9) 129.7836 109.9634 121.8191 estimate D2E/DX2 ! ! A4 A(3,1,4) 137.3295 108.3532 145.9601 estimate D2E/DX2 ! ! A5 A(3,1,9) 112.3751 109.9646 121.8619 estimate D2E/DX2 ! ! A6 A(4,1,9) 55.8334 111.3624 29.3729 estimate D2E/DX2 ! ! A7 A(1,4,5) 137.3295 108.3532 145.9601 estimate D2E/DX2 ! ! A8 A(1,4,6) 99.7346 109.4109 95.2453 estimate D2E/DX2 ! ! A9 A(1,4,7) 55.8334 111.3624 29.3729 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.4229 107.699 116.3187 estimate D2E/DX2 ! ! A11 A(5,4,7) 112.3751 109.9646 121.8619 estimate D2E/DX2 ! ! A12 A(6,4,7) 129.7836 109.9634 121.8191 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.4489 115.5127 119.677 estimate D2E/DX2 ! ! A14 A(4,7,14) 121.0251 124.8019 124.8019 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.4489 119.677 115.5127 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.4489 115.5127 119.677 estimate D2E/DX2 ! ! A17 A(1,9,11) 121.0251 124.8019 124.8019 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.4489 119.677 115.5127 estimate D2E/DX2 ! ! A19 A(9,11,12) 129.7835 121.8191 109.9634 estimate D2E/DX2 ! ! A20 A(9,11,13) 112.3751 121.8619 109.9646 estimate D2E/DX2 ! ! A21 A(12,11,13) 113.4229 116.3187 107.699 estimate D2E/DX2 ! ! A22 A(7,14,15) 112.3751 121.8619 109.9646 estimate D2E/DX2 ! ! A23 A(7,14,16) 129.7835 121.8191 109.9634 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.4229 116.3187 107.699 estimate D2E/DX2 ! ! A25 A(9,11,14) 55.8334 29.3729 111.3624 estimate D2E/DX2 ! ! A26 A(12,11,14) 99.7346 95.2453 109.4109 estimate D2E/DX2 ! ! A27 A(13,11,14) 137.3295 145.9601 108.3532 estimate D2E/DX2 ! ! A28 A(7,14,11) 55.8334 29.3729 111.3624 estimate D2E/DX2 ! ! A29 A(11,14,15) 137.3295 145.9601 108.3532 estimate D2E/DX2 ! ! A30 A(11,14,16) 99.7346 95.2453 109.4109 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 38.6326 62.8378 21.365 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 180.0 -180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -48.0701 -58.229 -23.6042 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -180.0 180.0 -180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -38.6325 -62.8378 -21.365 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 93.2974 58.9332 135.0308 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -93.2974 -58.9332 -135.0308 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 48.0701 58.229 23.6042 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 179.618 174.2751 179.948 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -3.5912 -6.7897 -1.158 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 25.1716 55.8447 0.1732 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -158.0375 -125.22 179.0672 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -107.7949 -64.2751 -152.0656 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 68.9959 114.6602 26.8284 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 107.7949 64.2751 152.0656 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -68.9959 -114.6602 -26.8284 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -25.1716 -55.8447 -0.1732 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 158.0375 125.22 -179.0672 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -179.618 -174.2751 -179.948 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 3.5912 6.7897 1.158 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -158.0375 179.0672 -125.22 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -3.5912 -1.158 -6.7897 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 25.1716 0.1732 55.8447 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 179.618 179.948 174.2751 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 3.5912 1.158 6.7897 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 158.0375 -179.0672 125.22 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.618 -179.948 -174.2751 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -25.1716 -0.1732 -55.8447 estimate D2E/DX2 ! ! D30 D(4,7,14,11) 68.9959 26.8284 114.6602 estimate D2E/DX2 ! ! D31 D(8,7,14,11) -107.7949 -152.0656 -64.2751 estimate D2E/DX2 ! ! D32 D(1,9,11,14) -68.9959 -26.8284 -114.6602 estimate D2E/DX2 ! ! D33 D(10,9,11,14) 107.7949 152.0656 64.2751 estimate D2E/DX2 ! ! D34 D(9,11,14,7) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D35 D(9,11,14,15) 93.2974 135.0308 58.9332 estimate D2E/DX2 ! ! D36 D(9,11,14,16) -48.0701 -23.6042 -58.229 estimate D2E/DX2 ! ! D37 D(12,11,14,7) 48.0701 23.6042 58.229 estimate D2E/DX2 ! ! D38 D(12,11,14,15) -38.6325 -21.365 -62.8378 estimate D2E/DX2 ! ! D39 D(12,11,14,16) -180.0 -180.0 180.0 estimate D2E/DX2 ! ! D40 D(13,11,14,7) -93.2974 -135.0308 -58.9332 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 38.6325 21.365 62.8378 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217659 0.353026 0.101773 2 1 0 1.350526 0.115106 1.146538 3 1 0 2.140098 0.595373 -0.403807 4 6 0 -1.895537 -1.651152 -0.617804 5 1 0 -2.817976 -1.893499 -0.112224 6 1 0 -2.028404 -1.413232 -1.662569 7 6 0 -0.792941 -2.145949 0.038847 8 1 0 -0.846278 -2.330246 1.098559 9 6 0 0.115063 0.847823 -0.554878 10 1 0 0.168400 1.032120 -1.614590 11 6 0 -1.073419 1.049042 0.107505 12 1 0 -1.311387 0.923779 1.153199 13 1 0 -1.707481 1.764245 -0.394179 14 6 0 0.395542 -2.347168 -0.623536 15 1 0 1.029604 -3.062371 -0.121851 16 1 0 0.633509 -2.221905 -1.669230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079719 0.000000 3 H 1.079462 1.804896 0.000000 4 C 3.771804 4.095057 4.623745 0.000000 5 H 4.623745 4.795351 5.555358 1.079462 0.000000 6 H 4.095057 4.652319 4.795351 1.079719 1.804896 7 C 3.208013 3.306630 4.038999 1.375402 2.046294 8 H 3.528933 3.287552 4.442386 2.123209 2.354642 9 C 1.375402 2.226670 2.046294 3.208013 4.038999 10 H 2.123209 3.140409 2.354642 3.528933 4.442386 11 C 2.394475 2.797738 3.285415 2.914275 3.427872 12 H 2.797737 2.782046 3.800641 3.179301 3.436301 13 H 3.285415 3.800642 4.021222 3.427872 3.832987 14 C 2.914275 3.179301 3.427872 2.394475 3.285415 15 H 3.427872 3.436301 3.832987 3.285415 4.021222 16 H 3.179301 3.728845 3.436301 2.797737 3.800641 6 7 8 9 10 6 H 0.000000 7 C 2.226670 0.000000 8 H 3.140409 1.076940 0.000000 9 C 3.306630 3.184282 3.709199 0.000000 10 H 3.287552 3.709199 4.438047 1.076940 0.000000 11 C 3.179301 3.208013 3.528933 1.375402 2.123209 12 H 3.728845 3.306630 3.287551 2.226669 3.140408 13 H 3.436301 4.038999 4.442386 2.046295 2.354642 14 C 2.797738 1.375402 2.123209 3.208013 3.528933 15 H 3.800642 2.046295 2.354642 4.038999 4.442386 16 H 2.782046 2.226669 3.140408 3.306630 3.287551 11 12 13 14 15 11 C 0.000000 12 H 1.079719 0.000000 13 H 1.079462 1.804897 0.000000 14 C 3.771804 4.095057 4.623745 0.000000 15 H 4.623745 4.795350 5.555359 1.079462 0.000000 16 H 4.095057 4.652317 4.795350 1.079719 1.804897 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556598 1.002089 0.359788 2 1 0 1.689465 0.764169 1.404554 3 1 0 2.479037 1.244436 -0.145792 4 6 0 -1.556598 -1.002089 -0.359788 5 1 0 -2.479037 -1.244436 0.145792 6 1 0 -1.689465 -0.764169 -1.404554 7 6 0 -0.454002 -1.496886 0.296862 8 1 0 -0.507339 -1.681183 1.356575 9 6 0 0.454002 1.496886 -0.296862 10 1 0 0.507339 1.681183 -1.356575 11 6 0 -0.734480 1.698105 0.365521 12 1 0 -0.972448 1.572842 1.411214 13 1 0 -1.368543 2.413308 -0.136164 14 6 0 0.734480 -1.698105 -0.365521 15 1 0 1.368543 -2.413308 0.136164 16 1 0 0.972448 -1.572842 -1.411214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5196723 2.5080978 1.8345414 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0128288993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.525381523 A.U. after 11 cycles Convg = 0.2647D-08 -V/T = 2.0029 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17287 -11.17246 -11.17228 -11.17204 -11.16730 Alpha occ. eigenvalues -- -11.16704 -1.07232 -1.05759 -0.91254 -0.89752 Alpha occ. eigenvalues -- -0.75135 -0.74910 -0.64120 -0.63802 -0.60923 Alpha occ. eigenvalues -- -0.60328 -0.51824 -0.51120 -0.50307 -0.49738 Alpha occ. eigenvalues -- -0.44218 -0.35057 -0.21813 Alpha virt. eigenvalues -- 0.05411 0.20315 0.25490 0.28677 0.29363 Alpha virt. eigenvalues -- 0.31803 0.32079 0.32632 0.34470 0.37957 Alpha virt. eigenvalues -- 0.38342 0.39917 0.41969 0.52415 0.52873 Alpha virt. eigenvalues -- 0.58915 0.60183 0.85908 0.87643 0.91538 Alpha virt. eigenvalues -- 0.91753 0.96539 0.99685 1.03405 1.04377 Alpha virt. eigenvalues -- 1.05689 1.10068 1.10928 1.14072 1.14270 Alpha virt. eigenvalues -- 1.18457 1.24763 1.28127 1.30300 1.34079 Alpha virt. eigenvalues -- 1.34197 1.34436 1.39166 1.40382 1.40796 Alpha virt. eigenvalues -- 1.40936 1.48411 1.49785 1.57699 1.63368 Alpha virt. eigenvalues -- 1.68611 1.80701 1.82275 2.00968 2.11787 Alpha virt. eigenvalues -- 2.15237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276958 0.392484 0.386305 -0.004484 -0.000006 0.000057 2 H 0.392484 0.452853 -0.027741 0.000057 0.000000 0.000001 3 H 0.386305 -0.027741 0.506223 -0.000006 0.000000 0.000000 4 C -0.004484 0.000057 -0.000006 5.276958 0.386305 0.392484 5 H -0.000006 0.000000 0.000000 0.386305 0.506223 -0.027741 6 H 0.000057 0.000001 0.000000 0.392484 -0.027741 0.452853 7 C -0.005891 0.000036 0.000024 0.433568 -0.063107 -0.035054 8 H 0.000087 0.000085 0.000000 -0.037948 -0.003158 0.001434 9 C 0.433568 -0.035054 -0.063107 -0.005891 0.000024 0.000036 10 H -0.037948 0.001434 -0.003158 0.000087 0.000000 0.000085 11 C -0.115239 -0.000547 0.004279 0.066462 0.000327 -0.000938 12 H -0.000547 0.000883 0.000018 -0.000938 0.000020 0.000010 13 H 0.004279 0.000018 -0.000140 0.000327 -0.000001 0.000020 14 C 0.066462 -0.000938 0.000327 -0.115239 0.004279 -0.000547 15 H 0.000327 0.000020 -0.000001 0.004279 -0.000140 0.000018 16 H -0.000938 0.000010 0.000020 -0.000547 0.000018 0.000883 7 8 9 10 11 12 1 C -0.005891 0.000087 0.433568 -0.037948 -0.115239 -0.000547 2 H 0.000036 0.000085 -0.035054 0.001434 -0.000547 0.000883 3 H 0.000024 0.000000 -0.063107 -0.003158 0.004279 0.000018 4 C 0.433568 -0.037948 -0.005891 0.000087 0.066462 -0.000938 5 H -0.063107 -0.003158 0.000024 0.000000 0.000327 0.000020 6 H -0.035054 0.001434 0.000036 0.000085 -0.000938 0.000010 7 C 5.213064 0.410408 -0.015548 0.000082 -0.005891 0.000036 8 H 0.410408 0.437113 0.000082 0.000003 0.000087 0.000085 9 C -0.015548 0.000082 5.213064 0.410408 0.433568 -0.035054 10 H 0.000082 0.000003 0.410408 0.437113 -0.037948 0.001434 11 C -0.005891 0.000087 0.433568 -0.037948 5.276958 0.392484 12 H 0.000036 0.000085 -0.035054 0.001434 0.392484 0.452853 13 H 0.000024 0.000000 -0.063107 -0.003158 0.386305 -0.027741 14 C 0.433568 -0.037948 -0.005891 0.000087 -0.004484 0.000057 15 H -0.063107 -0.003158 0.000024 0.000000 -0.000006 0.000000 16 H -0.035054 0.001434 0.000036 0.000085 0.000057 0.000001 13 14 15 16 1 C 0.004279 0.066462 0.000327 -0.000938 2 H 0.000018 -0.000938 0.000020 0.000010 3 H -0.000140 0.000327 -0.000001 0.000020 4 C 0.000327 -0.115239 0.004279 -0.000547 5 H -0.000001 0.004279 -0.000140 0.000018 6 H 0.000020 -0.000547 0.000018 0.000883 7 C 0.000024 0.433568 -0.063107 -0.035054 8 H 0.000000 -0.037948 -0.003158 0.001434 9 C -0.063107 -0.005891 0.000024 0.000036 10 H -0.003158 0.000087 0.000000 0.000085 11 C 0.386305 -0.004484 -0.000006 0.000057 12 H -0.027741 0.000057 0.000000 0.000001 13 H 0.506223 -0.000006 0.000000 0.000000 14 C -0.000006 5.276958 0.386305 0.392484 15 H 0.000000 0.386305 0.506223 -0.027741 16 H 0.000000 0.392484 -0.027741 0.452853 Mulliken atomic charges: 1 1 C -0.395474 2 H 0.216398 3 H 0.196959 4 C -0.395474 5 H 0.196959 6 H 0.216398 7 C -0.267160 8 H 0.231394 9 C -0.267160 10 H 0.231394 11 C -0.395474 12 H 0.216398 13 H 0.196959 14 C -0.395474 15 H 0.196959 16 H 0.216398 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017883 2 H 0.000000 3 H 0.000000 4 C 0.017883 5 H 0.000000 6 H 0.000000 7 C -0.035766 8 H 0.000000 9 C -0.035766 10 H 0.000000 11 C 0.017883 12 H 0.000000 13 H 0.000000 14 C 0.017883 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 720.4266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1731 YY= -40.1370 ZZ= -35.0829 XY= -0.6613 XZ= -0.4008 YZ= -1.3430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3754 YY= -2.3393 ZZ= 2.7148 XY= -0.6613 XZ= -0.4008 YZ= -1.3430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.5340 YYYY= -579.5599 ZZZZ= -93.8446 XXXY= -23.6040 XXXZ= -5.3896 YYYX= -57.2218 YYYZ= -34.0919 ZZZX= -5.7632 ZZZY= -19.8300 XXYY= -143.8087 XXZZ= -69.5757 YYZZ= -104.0197 XXYZ= -7.3143 YYXZ= -6.8089 ZZXY= -11.5529 N-N= 2.130128288993D+02 E-N=-9.639317670813D+02 KE= 2.308491682983D+02 Symmetry AG KE= 1.142090077716D+02 Symmetry AU KE= 1.166401605267D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022908237 -0.007782460 -0.027030660 2 1 -0.015335526 0.004608464 -0.005628779 3 1 0.005133492 -0.017849934 0.000963545 4 6 -0.022908237 0.007782460 0.027030660 5 1 -0.005133492 0.017849934 -0.000963545 6 1 0.015335526 -0.004608464 0.005628779 7 6 0.004086959 0.013833699 -0.046234822 8 1 -0.002560720 -0.008382336 -0.005676425 9 6 -0.004086959 -0.013833699 0.046234822 10 1 0.002560720 0.008382336 0.005676425 11 6 -0.023489541 0.006312868 -0.026914463 12 1 0.015281434 -0.004692768 -0.005705424 13 1 -0.014190498 -0.011979427 0.001011919 14 6 0.023489541 -0.006312868 0.026914463 15 1 0.014190498 0.011979427 -0.001011919 16 1 -0.015281434 0.004692768 0.005705424 ------------------------------------------------------------------- Cartesian Forces: Max 0.046234822 RMS 0.016272143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035171590 RMS 0.011295969 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.01950 0.01024 0.01063 0.00495 0.02140 Eigenvalues --- 0.02140 0.02215 0.02244 0.02416 0.02416 Eigenvalues --- 0.02995 0.03431 0.03452 0.03499 0.06787 Eigenvalues --- 0.07066 0.10172 0.10347 0.10467 0.10834 Eigenvalues --- 0.11305 0.12095 0.13341 0.13513 0.15964 Eigenvalues --- 0.15973 0.16747 0.21524 0.36028 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.44707 0.46886 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00142 -0.00171 0.64254 -0.03932 -0.00171 R6 R7 R8 R9 R10 1 -0.00142 -0.03932 0.00000 0.03932 0.00000 R11 R12 R13 R14 R15 1 0.03932 0.00142 0.00171 0.00171 0.00142 R16 A1 A2 A3 A4 1 -0.64254 0.00797 -0.00065 0.00507 0.02185 A5 A6 A7 A8 A9 1 0.01268 -0.08514 0.02185 -0.00065 -0.08514 A10 A11 A12 A13 A14 1 0.00797 0.01268 0.00507 0.00382 0.00000 A15 A16 A17 A18 A19 1 -0.00382 0.00382 0.00000 -0.00382 -0.00507 A20 A21 A22 A23 A24 1 -0.01268 -0.00797 -0.01268 -0.00507 -0.00797 A25 A26 A27 A28 A29 1 0.08514 0.00065 -0.02185 0.08514 -0.02185 A30 D1 D2 D3 D4 1 0.00065 -0.05194 0.00000 0.03919 0.00000 D5 D6 D7 D8 D9 1 0.05194 0.09113 -0.09113 -0.03919 0.00000 D10 D11 D12 D13 D14 1 0.01424 0.01412 -0.05868 -0.05880 -0.08417 D15 D16 D17 D18 D19 1 -0.08429 0.08417 0.08429 0.05868 0.05880 D20 D21 D22 D23 D24 1 -0.01424 -0.01412 0.05880 -0.01412 0.05868 D25 D26 D27 D28 D29 1 -0.01424 0.01412 -0.05880 0.01424 -0.05868 D30 D31 D32 D33 D34 1 0.08429 0.08417 -0.08429 -0.08417 0.00000 D35 D36 D37 D38 D39 1 -0.09113 -0.03919 0.03919 -0.05194 0.00000 D40 D41 D42 1 0.09113 0.00000 0.05194 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00142 -0.00142 0.00000 0.01950 2 R2 -0.00171 -0.00171 -0.01872 0.01024 3 R3 0.64254 0.64254 0.00000 0.01063 4 R4 -0.03932 -0.03932 0.00000 0.00495 5 R5 -0.00171 -0.00171 0.00000 0.02140 6 R6 -0.00142 -0.00142 0.01129 0.02140 7 R7 -0.03932 -0.03932 0.00000 0.02215 8 R8 0.00000 0.00000 0.00000 0.02244 9 R9 0.03932 0.03932 -0.00516 0.02416 10 R10 0.00000 0.00000 0.00000 0.02416 11 R11 0.03932 0.03932 -0.00923 0.02995 12 R12 0.00142 0.00142 0.00000 0.03431 13 R13 0.00171 0.00171 0.00000 0.03452 14 R14 0.00171 0.00171 0.00000 0.03499 15 R15 0.00142 0.00142 0.00000 0.06787 16 R16 -0.64254 -0.64254 0.01349 0.07066 17 A1 0.00797 0.00797 0.00000 0.10172 18 A2 -0.00065 -0.00065 0.00000 0.10347 19 A3 0.00507 0.00507 -0.00495 0.10467 20 A4 0.02185 0.02185 0.00000 0.10834 21 A5 0.01268 0.01268 0.00000 0.11305 22 A6 -0.08514 -0.08514 0.00000 0.12095 23 A7 0.02185 0.02185 -0.02032 0.13341 24 A8 -0.00065 -0.00065 0.00000 0.13513 25 A9 -0.08514 -0.08514 0.00000 0.15964 26 A10 0.00797 0.00797 0.00000 0.15973 27 A11 0.01268 0.01268 0.00000 0.16747 28 A12 0.00507 0.00507 0.03561 0.21524 29 A13 0.00382 0.00382 -0.00001 0.36028 30 A14 0.00000 0.00000 0.00000 0.36028 31 A15 -0.00382 -0.00382 -0.00835 0.36028 32 A16 0.00382 0.00382 0.00000 0.36028 33 A17 0.00000 0.00000 0.00000 0.36059 34 A18 -0.00382 -0.00382 0.00000 0.36059 35 A19 -0.00507 -0.00507 -0.00007 0.36059 36 A20 -0.01268 -0.01268 0.00000 0.36059 37 A21 -0.00797 -0.00797 -0.00031 0.36367 38 A22 -0.01268 -0.01268 -0.00283 0.36367 39 A23 -0.00507 -0.00507 0.01589 0.44707 40 A24 -0.00797 -0.00797 0.00000 0.46886 41 A25 0.08514 0.08514 0.00000 0.49952 42 A26 0.00065 0.00065 0.00000 0.49952 43 A27 -0.02185 -0.02185 0.000001000.00000 44 A28 0.08514 0.08514 0.000001000.00000 45 A29 -0.02185 -0.02185 0.000001000.00000 46 A30 0.00065 0.00065 0.000001000.00000 47 D1 -0.05194 -0.05194 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03919 0.03919 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.05194 0.05194 0.000001000.00000 52 D6 0.09113 0.09113 0.000001000.00000 53 D7 -0.09113 -0.09113 0.000001000.00000 54 D8 -0.03919 -0.03919 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01424 0.01424 0.000001000.00000 57 D11 0.01412 0.01412 0.000001000.00000 58 D12 -0.05868 -0.05868 0.000001000.00000 59 D13 -0.05880 -0.05880 0.000001000.00000 60 D14 -0.08417 -0.08417 0.000001000.00000 61 D15 -0.08429 -0.08429 0.000001000.00000 62 D16 0.08417 0.08417 0.000001000.00000 63 D17 0.08429 0.08429 0.000001000.00000 64 D18 0.05868 0.05868 0.000001000.00000 65 D19 0.05880 0.05880 0.000001000.00000 66 D20 -0.01424 -0.01424 0.000001000.00000 67 D21 -0.01412 -0.01412 0.000001000.00000 68 D22 0.05880 0.05880 0.000001000.00000 69 D23 -0.01412 -0.01412 0.000001000.00000 70 D24 0.05868 0.05868 0.000001000.00000 71 D25 -0.01424 -0.01424 0.000001000.00000 72 D26 0.01412 0.01412 0.000001000.00000 73 D27 -0.05880 -0.05880 0.000001000.00000 74 D28 0.01424 0.01424 0.000001000.00000 75 D29 -0.05868 -0.05868 0.000001000.00000 76 D30 0.08429 0.08429 0.000001000.00000 77 D31 0.08417 0.08417 0.000001000.00000 78 D32 -0.08429 -0.08429 0.000001000.00000 79 D33 -0.08417 -0.08417 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09113 -0.09113 0.000001000.00000 82 D36 -0.03919 -0.03919 0.000001000.00000 83 D37 0.03919 0.03919 0.000001000.00000 84 D38 -0.05194 -0.05194 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09113 0.09113 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.05194 0.05194 0.000001000.00000 RFO step: Lambda0=1.950004963D-02 Lambda=-2.53435814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.06269836 RMS(Int)= 0.00068061 Iteration 2 RMS(Cart)= 0.00089503 RMS(Int)= 0.00034371 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00034371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04037 -0.00835 0.00000 -0.00489 -0.00489 2.03548 R2 2.03989 -0.00007 0.00000 -0.00002 -0.00002 2.03987 R3 7.12768 -0.02425 0.00000 -0.17168 -0.17125 6.95642 R4 2.59913 0.01520 0.00000 0.00682 0.00619 2.60533 R5 2.03989 -0.00007 0.00000 -0.00002 -0.00002 2.03987 R6 2.04037 -0.00835 0.00000 -0.00489 -0.00489 2.03548 R7 2.59913 0.01520 0.00000 0.00682 0.00619 2.60533 R8 2.03512 -0.00402 0.00000 -0.00235 -0.00235 2.03277 R9 2.59913 0.01520 0.00000 0.00556 0.00493 2.60406 R10 2.03512 -0.00402 0.00000 -0.00235 -0.00235 2.03277 R11 2.59913 0.01520 0.00000 0.00556 0.00493 2.60406 R12 2.04037 -0.00835 0.00000 -0.00494 -0.00494 2.03543 R13 2.03989 -0.00007 0.00000 -0.00007 -0.00007 2.03982 R14 2.03989 -0.00007 0.00000 -0.00007 -0.00007 2.03982 R15 2.04037 -0.00835 0.00000 -0.00494 -0.00494 2.03543 R16 7.12768 -0.02425 0.00000 -0.15119 -0.15067 6.97701 A1 1.97960 0.00306 0.00000 0.00603 0.00573 1.98534 A2 1.74070 -0.00429 0.00000 -0.01057 -0.01057 1.73013 A3 2.26515 -0.01510 0.00000 -0.02478 -0.02497 2.24018 A4 2.39685 0.00182 0.00000 -0.00574 -0.00546 2.39139 A5 1.96131 0.01611 0.00000 0.02808 0.02856 1.98987 A6 0.97448 -0.01435 0.00000 -0.01408 -0.01497 0.95951 A7 2.39685 0.00182 0.00000 -0.00574 -0.00546 2.39139 A8 1.74070 -0.00429 0.00000 -0.01057 -0.01057 1.73013 A9 0.97448 -0.01435 0.00000 -0.01408 -0.01497 0.95951 A10 1.97960 0.00306 0.00000 0.00603 0.00573 1.98534 A11 1.96131 0.01611 0.00000 0.02808 0.02856 1.98987 A12 2.26515 -0.01510 0.00000 -0.02478 -0.02497 2.24018 A13 2.08478 -0.01767 0.00000 -0.01635 -0.01611 2.06867 A14 2.11229 0.03517 0.00000 0.03160 0.03094 2.14322 A15 2.08478 -0.01767 0.00000 -0.01622 -0.01599 2.06879 A16 2.08478 -0.01767 0.00000 -0.01635 -0.01611 2.06867 A17 2.11229 0.03517 0.00000 0.03160 0.03094 2.14322 A18 2.08478 -0.01767 0.00000 -0.01622 -0.01599 2.06879 A19 2.26515 -0.01510 0.00000 -0.02462 -0.02483 2.24032 A20 1.96132 0.01611 0.00000 0.02848 0.02888 1.99019 A21 1.97960 0.00306 0.00000 0.00628 0.00602 1.98562 A22 1.96132 0.01611 0.00000 0.02848 0.02888 1.99019 A23 2.26515 -0.01510 0.00000 -0.02462 -0.02483 2.24032 A24 1.97960 0.00306 0.00000 0.00628 0.00602 1.98562 A25 0.97448 -0.01435 0.00000 -0.01679 -0.01762 0.95686 A26 1.74070 -0.00429 0.00000 -0.01059 -0.01061 1.73008 A27 2.39685 0.00182 0.00000 -0.00504 -0.00476 2.39209 A28 0.97448 -0.01435 0.00000 -0.01679 -0.01762 0.95686 A29 2.39685 0.00182 0.00000 -0.00504 -0.00476 2.39209 A30 1.74070 -0.00429 0.00000 -0.01059 -0.01061 1.73008 D1 0.67427 -0.00133 0.00000 0.01675 0.01650 0.69076 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -0.83898 -0.01044 0.00000 -0.01803 -0.01787 -0.85685 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.67427 0.00133 0.00000 -0.01675 -0.01650 -0.69076 D6 1.62835 -0.00911 0.00000 -0.03479 -0.03437 1.59397 D7 -1.62835 0.00911 0.00000 0.03479 0.03437 -1.59397 D8 0.83898 0.01044 0.00000 0.01803 0.01787 0.85685 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13493 0.00411 0.00000 -0.00022 0.00001 3.13493 D11 -0.06268 0.00010 0.00000 -0.02103 -0.02111 -0.08379 D12 0.43933 -0.00932 0.00000 -0.02982 -0.03003 0.40930 D13 -2.75828 -0.01332 0.00000 -0.05064 -0.05115 -2.80942 D14 -1.88138 -0.00375 0.00000 -0.00858 -0.00863 -1.89001 D15 1.20421 -0.00776 0.00000 -0.02939 -0.02975 1.17446 D16 1.88138 0.00375 0.00000 0.00858 0.00863 1.89001 D17 -1.20421 0.00776 0.00000 0.02939 0.02975 -1.17446 D18 -0.43933 0.00932 0.00000 0.02982 0.03003 -0.40930 D19 2.75828 0.01332 0.00000 0.05064 0.05115 2.80942 D20 -3.13493 -0.00411 0.00000 0.00022 -0.00001 -3.13493 D21 0.06268 -0.00010 0.00000 0.02103 0.02111 0.08379 D22 -2.75828 -0.01332 0.00000 -0.05251 -0.05300 -2.81127 D23 -0.06268 0.00010 0.00000 -0.02058 -0.02069 -0.08337 D24 0.43933 -0.00932 0.00000 -0.03170 -0.03187 0.40745 D25 3.13493 0.00411 0.00000 0.00024 0.00043 3.13536 D26 0.06268 -0.00010 0.00000 0.02058 0.02069 0.08337 D27 2.75828 0.01332 0.00000 0.05251 0.05300 2.81127 D28 -3.13493 -0.00411 0.00000 -0.00024 -0.00043 -3.13536 D29 -0.43933 0.00932 0.00000 0.03170 0.03187 -0.40745 D30 1.20421 -0.00776 0.00000 -0.03208 -0.03235 1.17186 D31 -1.88138 -0.00375 0.00000 -0.01126 -0.01122 -1.89260 D32 -1.20421 0.00776 0.00000 0.03208 0.03235 -1.17186 D33 1.88138 0.00375 0.00000 0.01126 0.01122 1.89260 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 1.62835 -0.00911 0.00000 -0.03188 -0.03150 1.59685 D36 -0.83898 -0.01044 0.00000 -0.01678 -0.01660 -0.85559 D37 0.83898 0.01044 0.00000 0.01678 0.01660 0.85559 D38 -0.67426 0.00133 0.00000 -0.01510 -0.01489 -0.68916 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -1.62835 0.00911 0.00000 0.03188 0.03150 -1.59685 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.67426 -0.00133 0.00000 0.01510 0.01489 0.68916 Item Value Threshold Converged? Maximum Force 0.035172 0.000450 NO RMS Force 0.011296 0.000300 NO Maximum Displacement 0.203447 0.001800 NO RMS Displacement 0.062942 0.001200 NO Predicted change in Energy=-2.153006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208919 0.286087 0.084629 2 1 0 1.329367 0.041284 1.126632 3 1 0 2.138927 0.487713 -0.424932 4 6 0 -1.886796 -1.584213 -0.600659 5 1 0 -2.816804 -1.785840 -0.091099 6 1 0 -2.007245 -1.339410 -1.642663 7 6 0 -0.776215 -2.097830 0.034609 8 1 0 -0.832070 -2.290364 1.091461 9 6 0 0.098338 0.799704 -0.550640 10 1 0 0.154192 0.992237 -1.607492 11 6 0 -1.105669 0.993545 0.091005 12 1 0 -1.337109 0.855922 1.133910 13 1 0 -1.767698 1.679989 -0.414634 14 6 0 0.427791 -2.291671 -0.607036 15 1 0 1.089821 -2.978115 -0.101397 16 1 0 0.659231 -2.154048 -1.649941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077129 0.000000 3 H 1.079454 1.806111 0.000000 4 C 3.681181 3.996183 4.531027 0.000000 5 H 4.531027 4.691693 5.462578 1.079454 0.000000 6 H 3.996183 4.550636 4.691693 1.077129 1.806111 7 C 3.102631 3.194025 3.923553 1.378680 2.068126 8 H 3.437651 3.179564 4.340965 2.115270 2.364776 9 C 1.378680 2.214470 2.068126 3.102631 3.923553 10 H 2.115270 3.124225 2.364776 3.437651 4.340965 11 C 2.420301 2.812245 3.324073 2.780898 3.268964 12 H 2.812109 2.788150 3.827321 3.043870 3.266352 13 H 3.324526 3.827880 4.084525 3.271666 3.635555 14 C 2.780898 3.043209 3.268964 2.420301 3.324073 15 H 3.271666 3.268364 3.635555 3.324526 4.084525 16 H 3.043870 3.602488 3.266352 2.812109 3.827321 6 7 8 9 10 6 H 0.000000 7 C 2.214470 0.000000 8 H 3.124225 1.075697 0.000000 9 C 3.194025 3.082704 3.620866 0.000000 10 H 3.179564 3.620866 4.362629 1.075697 0.000000 11 C 3.043209 3.109392 3.443809 1.378011 2.114744 12 H 3.602488 3.201205 3.186845 2.213905 3.123755 13 H 3.268364 3.931510 4.348266 2.067726 2.364228 14 C 2.812245 1.378011 2.114744 3.109392 3.443809 15 H 3.827880 2.067726 2.364228 3.931510 4.348266 16 H 2.788150 2.213905 3.123755 3.201205 3.186845 11 12 13 14 15 11 C 0.000000 12 H 1.077105 0.000000 13 H 1.079425 1.806234 0.000000 14 C 3.692073 4.006633 4.542166 0.000000 15 H 4.542166 4.702745 5.473706 1.079425 0.000000 16 H 4.006633 4.560166 4.702745 1.077105 1.806234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547858 0.935150 0.342644 2 1 0 1.668306 0.690347 1.384647 3 1 0 2.477866 1.136777 -0.166916 4 6 0 -1.547858 -0.935150 -0.342644 5 1 0 -2.477866 -1.136777 0.166916 6 1 0 -1.668306 -0.690347 -1.384647 7 6 0 -0.437277 -1.448767 0.292625 8 1 0 -0.493131 -1.641301 1.349476 9 6 0 0.437277 1.448767 -0.292625 10 1 0 0.493131 1.641301 -1.349476 11 6 0 -0.766730 1.642608 0.349020 12 1 0 -0.998170 1.504985 1.391925 13 1 0 -1.428759 2.329052 -0.156618 14 6 0 0.766730 -1.642608 -0.349020 15 1 0 1.428759 -2.329052 0.156618 16 1 0 0.998170 -1.504985 -1.391925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4621102 2.7198427 1.9257407 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4539872016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.547098636 A.U. after 11 cycles Convg = 0.1657D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012905864 -0.010171043 -0.024780394 2 1 -0.012761050 0.004806741 -0.003576644 3 1 0.002070347 -0.015126725 0.000493744 4 6 -0.012905864 0.010171043 0.024780394 5 1 -0.002070347 0.015126725 -0.000493744 6 1 0.012761050 -0.004806741 0.003576644 7 6 0.001698332 0.007773413 -0.039492978 8 1 -0.002513781 -0.008151376 -0.003798769 9 6 -0.001698332 -0.007773413 0.039492978 10 1 0.002513781 0.008151376 0.003798769 11 6 -0.016753505 -0.001471474 -0.024499600 12 1 0.013238316 -0.003113972 -0.003634966 13 1 -0.010191055 -0.011405660 0.000537739 14 6 0.016753505 0.001471474 0.024499600 15 1 0.010191055 0.011405660 -0.000537739 16 1 -0.013238316 0.003113972 0.003634966 ------------------------------------------------------------------- Cartesian Forces: Max 0.039492978 RMS 0.013450284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025911643 RMS 0.009097833 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.01909 0.00508 0.01042 -0.00498 0.02178 Eigenvalues --- 0.02224 0.02263 0.02382 0.02418 0.02566 Eigenvalues --- 0.02980 0.03407 0.03411 0.03426 0.06752 Eigenvalues --- 0.06956 0.10084 0.10245 0.10332 0.10857 Eigenvalues --- 0.11495 0.12268 0.13297 0.13591 0.15942 Eigenvalues --- 0.15952 0.16944 0.22115 0.36028 0.36028 Eigenvalues --- 0.36028 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36089 0.36367 0.36382 0.44501 0.46933 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00142 0.00171 -0.64541 0.03936 0.00171 R6 R7 R8 R9 R10 1 0.00142 0.03936 0.00000 -0.03934 0.00000 R11 R12 R13 R14 R15 1 -0.03934 -0.00141 -0.00171 -0.00171 -0.00141 R16 A1 A2 A3 A4 1 0.64552 -0.00904 0.00139 -0.00447 -0.02176 A5 A6 A7 A8 A9 1 -0.01004 0.08328 -0.02176 0.00139 0.08328 A10 A11 A12 A13 A14 1 -0.00904 -0.01004 -0.00447 -0.00310 -0.00015 A15 A16 A17 A18 A19 1 0.00326 -0.00310 -0.00015 0.00326 0.00429 A20 A21 A22 A23 A24 1 0.01003 0.00903 0.01003 0.00429 0.00903 A25 A26 A27 A28 A29 1 -0.08299 -0.00135 0.02157 -0.08299 0.02157 A30 D1 D2 D3 D4 1 -0.00135 0.05040 0.00000 -0.03970 0.00000 D5 D6 D7 D8 D9 1 -0.05040 -0.09010 0.09010 0.03970 0.00000 D10 D11 D12 D13 D14 1 -0.01344 -0.01323 0.05787 0.05808 0.08136 D15 D16 D17 D18 D19 1 0.08157 -0.08136 -0.08157 -0.05787 -0.05808 D20 D21 D22 D23 D24 1 0.01344 0.01323 -0.05782 0.01330 -0.05776 D25 D26 D27 D28 D29 1 0.01335 -0.01330 0.05782 -0.01335 0.05776 D30 D31 D32 D33 D34 1 -0.08137 -0.08132 0.08137 0.08132 0.00000 D35 D36 D37 D38 D39 1 0.09009 0.03974 -0.03974 0.05035 0.00000 D40 D41 D42 1 -0.09009 0.00000 -0.05035 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00142 0.00142 -0.00037 0.01909 2 R2 -0.00171 0.00171 0.00000 0.00508 3 R3 0.64541 -0.64541 0.00000 0.01042 4 R4 -0.03936 0.03936 -0.01906 -0.00498 5 R5 -0.00171 0.00171 0.00000 0.02178 6 R6 -0.00142 0.00142 0.00000 0.02224 7 R7 -0.03936 0.03936 -0.00017 0.02263 8 R8 0.00000 0.00000 -0.00278 0.02382 9 R9 0.03934 -0.03934 0.00000 0.02418 10 R10 0.00000 0.00000 0.00695 0.02566 11 R11 0.03934 -0.03934 -0.00823 0.02980 12 R12 0.00141 -0.00141 0.00000 0.03407 13 R13 0.00171 -0.00171 -0.00012 0.03411 14 R14 0.00171 -0.00171 0.00000 0.03426 15 R15 0.00141 -0.00141 0.00000 0.06752 16 R16 -0.64552 0.64552 0.01007 0.06956 17 A1 0.00904 -0.00904 -0.00016 0.10084 18 A2 -0.00139 0.00139 0.00000 0.10245 19 A3 0.00447 -0.00447 -0.00389 0.10332 20 A4 0.02176 -0.02176 0.00000 0.10857 21 A5 0.01004 -0.01004 0.00000 0.11495 22 A6 -0.08328 0.08328 0.00010 0.12268 23 A7 0.02176 -0.02176 -0.01581 0.13297 24 A8 -0.00139 0.00139 0.00000 0.13591 25 A9 -0.08328 0.08328 0.00000 0.15942 26 A10 0.00904 -0.00904 0.00000 0.15952 27 A11 0.01004 -0.01004 0.00000 0.16944 28 A12 0.00447 -0.00447 0.02801 0.22115 29 A13 0.00310 -0.00310 -0.00003 0.36028 30 A14 0.00015 -0.00015 0.00000 0.36028 31 A15 -0.00326 0.00326 0.00000 0.36028 32 A16 0.00310 -0.00310 -0.00509 0.36031 33 A17 0.00015 -0.00015 0.00001 0.36059 34 A18 -0.00326 0.00326 0.00000 0.36059 35 A19 -0.00429 0.00429 0.00000 0.36059 36 A20 -0.01003 0.01003 0.00374 0.36089 37 A21 -0.00903 0.00903 0.00000 0.36367 38 A22 -0.01003 0.01003 -0.00254 0.36382 39 A23 -0.00429 0.00429 0.01167 0.44501 40 A24 -0.00903 0.00903 0.00028 0.46933 41 A25 0.08299 -0.08299 0.00000 0.49952 42 A26 0.00135 -0.00135 0.00000 0.49952 43 A27 -0.02157 0.02157 0.000001000.00000 44 A28 0.08299 -0.08299 0.000001000.00000 45 A29 -0.02157 0.02157 0.000001000.00000 46 A30 0.00135 -0.00135 0.000001000.00000 47 D1 -0.05040 0.05040 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03970 -0.03970 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.05040 -0.05040 0.000001000.00000 52 D6 0.09010 -0.09010 0.000001000.00000 53 D7 -0.09010 0.09010 0.000001000.00000 54 D8 -0.03970 0.03970 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01344 -0.01344 0.000001000.00000 57 D11 0.01323 -0.01323 0.000001000.00000 58 D12 -0.05787 0.05787 0.000001000.00000 59 D13 -0.05808 0.05808 0.000001000.00000 60 D14 -0.08136 0.08136 0.000001000.00000 61 D15 -0.08157 0.08157 0.000001000.00000 62 D16 0.08136 -0.08136 0.000001000.00000 63 D17 0.08157 -0.08157 0.000001000.00000 64 D18 0.05787 -0.05787 0.000001000.00000 65 D19 0.05808 -0.05808 0.000001000.00000 66 D20 -0.01344 0.01344 0.000001000.00000 67 D21 -0.01323 0.01323 0.000001000.00000 68 D22 0.05782 -0.05782 0.000001000.00000 69 D23 -0.01330 0.01330 0.000001000.00000 70 D24 0.05776 -0.05776 0.000001000.00000 71 D25 -0.01335 0.01335 0.000001000.00000 72 D26 0.01330 -0.01330 0.000001000.00000 73 D27 -0.05782 0.05782 0.000001000.00000 74 D28 0.01335 -0.01335 0.000001000.00000 75 D29 -0.05776 0.05776 0.000001000.00000 76 D30 0.08137 -0.08137 0.000001000.00000 77 D31 0.08132 -0.08132 0.000001000.00000 78 D32 -0.08137 0.08137 0.000001000.00000 79 D33 -0.08132 0.08132 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09009 0.09009 0.000001000.00000 82 D36 -0.03974 0.03974 0.000001000.00000 83 D37 0.03974 -0.03974 0.000001000.00000 84 D38 -0.05035 0.05035 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09009 -0.09009 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.05035 -0.05035 0.000001000.00000 RFO step: Lambda0=1.909903371D-02 Lambda=-2.59582367D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.04051567 RMS(Int)= 0.00028474 Iteration 2 RMS(Cart)= 0.00053056 RMS(Int)= 0.00011774 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03548 -0.00598 0.00000 0.00041 0.00041 2.03589 R2 2.03987 -0.00127 0.00000 0.00045 0.00045 2.04032 R3 6.95642 -0.02426 0.00000 -0.19694 -0.19703 6.75939 R4 2.60533 0.00972 0.00000 0.01178 0.01191 2.61724 R5 2.03987 -0.00127 0.00000 0.00045 0.00045 2.04032 R6 2.03548 -0.00598 0.00000 0.00041 0.00041 2.03589 R7 2.60533 0.00972 0.00000 0.01178 0.01191 2.61724 R8 2.03277 -0.00214 0.00000 0.00003 0.00003 2.03280 R9 2.60406 0.01027 0.00000 -0.01182 -0.01168 2.59238 R10 2.03277 -0.00214 0.00000 0.00003 0.00003 2.03280 R11 2.60406 0.01027 0.00000 -0.01182 -0.01168 2.59238 R12 2.03543 -0.00597 0.00000 -0.00044 -0.00044 2.03499 R13 2.03982 -0.00125 0.00000 -0.00058 -0.00058 2.03924 R14 2.03982 -0.00125 0.00000 -0.00058 -0.00058 2.03924 R15 2.03543 -0.00597 0.00000 -0.00044 -0.00044 2.03499 R16 6.97701 -0.02456 0.00000 0.19027 0.19016 7.16717 A1 1.98534 0.00320 0.00000 -0.00254 -0.00258 1.98276 A2 1.73013 -0.00426 0.00000 0.00027 0.00034 1.73047 A3 2.24018 -0.01265 0.00000 -0.00166 -0.00190 2.23828 A4 2.39139 0.00158 0.00000 -0.00653 -0.00679 2.38460 A5 1.98987 0.01256 0.00000 -0.00281 -0.00278 1.98710 A6 0.95951 -0.01125 0.00000 0.02481 0.02511 0.98461 A7 2.39139 0.00158 0.00000 -0.00653 -0.00679 2.38460 A8 1.73013 -0.00426 0.00000 0.00027 0.00034 1.73047 A9 0.95951 -0.01125 0.00000 0.02481 0.02511 0.98461 A10 1.98534 0.00320 0.00000 -0.00254 -0.00258 1.98276 A11 1.98987 0.01256 0.00000 -0.00281 -0.00278 1.98710 A12 2.24018 -0.01265 0.00000 -0.00166 -0.00190 2.23828 A13 2.06867 -0.01307 0.00000 -0.00102 -0.00108 2.06759 A14 2.14322 0.02591 0.00000 0.00010 0.00023 2.14346 A15 2.06879 -0.01306 0.00000 0.00089 0.00083 2.06962 A16 2.06867 -0.01307 0.00000 -0.00102 -0.00108 2.06759 A17 2.14322 0.02591 0.00000 0.00010 0.00023 2.14346 A18 2.06879 -0.01306 0.00000 0.00089 0.00083 2.06962 A19 2.24032 -0.01266 0.00000 0.00097 0.00073 2.24105 A20 1.99019 0.01254 0.00000 0.00322 0.00324 1.99343 A21 1.98562 0.00321 0.00000 0.00287 0.00284 1.98847 A22 1.99019 0.01254 0.00000 0.00322 0.00324 1.99343 A23 2.24032 -0.01266 0.00000 0.00097 0.00073 2.24105 A24 1.98562 0.00321 0.00000 0.00287 0.00284 1.98847 A25 0.95686 -0.01122 0.00000 -0.02507 -0.02477 0.93209 A26 1.73008 -0.00419 0.00000 -0.00055 -0.00050 1.72958 A27 2.39209 0.00148 0.00000 0.00646 0.00622 2.39831 A28 0.95686 -0.01122 0.00000 -0.02507 -0.02477 0.93209 A29 2.39209 0.00148 0.00000 0.00646 0.00622 2.39831 A30 1.73008 -0.00419 0.00000 -0.00055 -0.00050 1.72958 D1 0.69076 -0.00129 0.00000 0.01505 0.01512 0.70589 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.85685 -0.00844 0.00000 -0.01214 -0.01201 -0.86887 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.69076 0.00129 0.00000 -0.01505 -0.01512 -0.70589 D6 1.59397 -0.00716 0.00000 -0.02718 -0.02714 1.56684 D7 -1.59397 0.00716 0.00000 0.02718 0.02714 -1.56684 D8 0.85685 0.00844 0.00000 0.01214 0.01201 0.86887 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13493 0.00278 0.00000 -0.00419 -0.00424 3.13069 D11 -0.08379 -0.00113 0.00000 -0.00451 -0.00450 -0.08829 D12 0.40930 -0.00801 0.00000 0.01699 0.01706 0.42636 D13 -2.80942 -0.01191 0.00000 0.01666 0.01680 -2.79262 D14 -1.89001 -0.00345 0.00000 0.02415 0.02414 -1.86587 D15 1.17446 -0.00735 0.00000 0.02382 0.02388 1.19834 D16 1.89001 0.00345 0.00000 -0.02415 -0.02414 1.86587 D17 -1.17446 0.00735 0.00000 -0.02382 -0.02388 -1.19834 D18 -0.40930 0.00801 0.00000 -0.01699 -0.01706 -0.42636 D19 2.80942 0.01191 0.00000 -0.01666 -0.01680 2.79262 D20 -3.13493 -0.00278 0.00000 0.00419 0.00424 -3.13069 D21 0.08379 0.00113 0.00000 0.00451 0.00450 0.08829 D22 -2.81127 -0.01186 0.00000 -0.01810 -0.01797 -2.82924 D23 -0.08337 -0.00111 0.00000 0.00345 0.00344 -0.07993 D24 0.40745 -0.00795 0.00000 -0.01770 -0.01762 0.38983 D25 3.13536 0.00280 0.00000 0.00385 0.00378 3.13914 D26 0.08337 0.00111 0.00000 -0.00345 -0.00344 0.07993 D27 2.81127 0.01186 0.00000 0.01810 0.01797 2.82924 D28 -3.13536 -0.00280 0.00000 -0.00385 -0.00378 -3.13914 D29 -0.40745 0.00795 0.00000 0.01770 0.01762 -0.38983 D30 1.17186 -0.00717 0.00000 -0.02505 -0.02501 1.14685 D31 -1.89260 -0.00326 0.00000 -0.02465 -0.02467 -1.91727 D32 -1.17186 0.00717 0.00000 0.02505 0.02501 -1.14685 D33 1.89260 0.00326 0.00000 0.02465 0.02467 1.91727 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.59685 -0.00722 0.00000 0.02686 0.02690 1.62375 D36 -0.85559 -0.00848 0.00000 0.01169 0.01183 -0.84376 D37 0.85559 0.00848 0.00000 -0.01169 -0.01183 0.84376 D38 -0.68916 0.00126 0.00000 0.01517 0.01507 -0.67409 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.59685 0.00722 0.00000 -0.02686 -0.02690 -1.62375 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.68916 -0.00126 0.00000 -0.01517 -0.01507 0.67409 Item Value Threshold Converged? Maximum Force 0.025912 0.000450 NO RMS Force 0.009098 0.000300 NO Maximum Displacement 0.099440 0.001800 NO RMS Displacement 0.040509 0.001200 NO Predicted change in Energy= 6.697087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164303 0.259294 0.079226 2 1 0 1.283414 0.012596 1.121159 3 1 0 2.097514 0.449063 -0.429535 4 6 0 -1.842180 -1.557420 -0.595257 5 1 0 -2.775391 -1.747189 -0.086495 6 1 0 -1.961292 -1.310722 -1.637190 7 6 0 -0.738756 -2.108812 0.034504 8 1 0 -0.794646 -2.301363 1.091367 9 6 0 0.060879 0.810686 -0.550535 10 1 0 0.116768 1.003237 -1.607398 11 6 0 -1.127212 1.038927 0.096198 12 1 0 -1.357737 0.903662 1.139373 13 1 0 -1.780628 1.732610 -0.410112 14 6 0 0.449334 -2.337053 -0.612229 15 1 0 1.102750 -3.030736 -0.105919 16 1 0 0.679859 -2.201788 -1.655403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077345 0.000000 3 H 1.079691 1.804970 0.000000 4 C 3.576914 3.896200 4.424322 0.000000 5 H 4.424322 4.585758 5.355969 1.079691 0.000000 6 H 3.896200 4.459572 4.585758 1.077345 1.804970 7 C 3.038348 3.125758 3.847400 1.384983 2.072026 8 H 3.379182 3.110245 4.271132 2.120255 2.370194 9 C 1.384983 2.219483 2.072026 3.038348 3.847400 10 H 2.120255 3.128491 2.370194 3.379182 4.271132 11 C 2.420569 2.813364 3.320119 2.780343 3.242270 12 H 2.810659 2.787473 3.821895 3.049680 3.246461 13 H 3.329074 3.832962 4.085077 3.295810 3.633633 14 C 2.780343 3.036638 3.242270 2.420569 3.320119 15 H 3.295810 3.286370 3.633633 3.329074 4.085077 16 H 3.049680 3.602371 3.246461 2.810659 3.821895 6 7 8 9 10 6 H 0.000000 7 C 2.219483 0.000000 8 H 3.128491 1.075713 0.000000 9 C 3.125758 3.083044 3.621134 0.000000 10 H 3.110245 3.621134 4.362841 1.075713 0.000000 11 C 3.036638 3.172218 3.501213 1.371830 2.109739 12 H 3.602371 3.267854 3.254467 2.208371 3.119107 13 H 3.286370 4.004960 4.415828 2.064173 2.359150 14 C 2.813364 1.371830 2.109739 3.172218 3.501213 15 H 3.832962 2.064173 2.359150 4.004960 4.415828 16 H 2.787473 2.208371 3.119107 3.267854 3.254467 11 12 13 14 15 11 C 0.000000 12 H 1.076871 0.000000 13 H 1.079120 1.807456 0.000000 14 C 3.792704 4.103151 4.644969 0.000000 15 H 4.644969 4.804606 5.576367 1.079120 0.000000 16 H 4.103151 4.648267 4.804606 1.076871 1.807456 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503242 0.908357 0.337242 2 1 0 1.622353 0.661659 1.379175 3 1 0 2.436452 1.098126 -0.171520 4 6 0 -1.503242 -0.908357 -0.337242 5 1 0 -2.436452 -1.098126 0.171520 6 1 0 -1.622353 -0.661659 -1.379175 7 6 0 -0.399818 -1.459749 0.292520 8 1 0 -0.455707 -1.652300 1.349382 9 6 0 0.399818 1.459749 -0.292520 10 1 0 0.455707 1.652300 -1.349382 11 6 0 -0.788273 1.687990 0.354214 12 1 0 -1.018798 1.552725 1.397388 13 1 0 -1.441689 2.381673 -0.152097 14 6 0 0.788273 -1.687990 -0.354214 15 1 0 1.441689 -2.381673 0.152097 16 1 0 1.018798 -1.552725 -1.397388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4901255 2.7099236 1.9258710 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5024035870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.546337881 A.U. after 10 cycles Convg = 0.3235D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012398250 -0.006713553 -0.026539350 2 1 -0.012827906 0.005006382 -0.003641976 3 1 0.001564168 -0.014814716 0.000397914 4 6 -0.012398250 0.006713553 0.026539350 5 1 -0.001564168 0.014814716 -0.000397914 6 1 0.012827906 -0.005006382 0.003641976 7 6 -0.007833825 0.010988786 -0.039144319 8 1 -0.002995872 -0.007966388 -0.003792528 9 6 0.007833825 -0.010988786 0.039144319 10 1 0.002995872 0.007966388 0.003792528 11 6 -0.019152288 -0.003343178 -0.022393929 12 1 0.012960153 -0.003244105 -0.003569403 13 1 -0.010679717 -0.011184555 0.000690991 14 6 0.019152288 0.003343178 0.022393929 15 1 0.010679717 0.011184555 -0.000690991 16 1 -0.012960153 0.003244105 0.003569403 ------------------------------------------------------------------- Cartesian Forces: Max 0.039144319 RMS 0.013600926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027083679 RMS 0.009133235 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.02107 0.00508 0.01042 -0.00372 0.02111 Eigenvalues --- 0.02224 0.02297 0.02381 0.02418 0.02601 Eigenvalues --- 0.02950 0.03311 0.03432 0.03523 0.06752 Eigenvalues --- 0.06963 0.09972 0.10255 0.10449 0.10850 Eigenvalues --- 0.11483 0.12252 0.13312 0.13608 0.15941 Eigenvalues --- 0.15954 0.16951 0.22083 0.36028 0.36028 Eigenvalues --- 0.36028 0.36031 0.36059 0.36059 0.36059 Eigenvalues --- 0.36087 0.36367 0.36381 0.44472 0.46948 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00148 0.00171 -0.64413 0.03942 0.00171 R6 R7 R8 R9 R10 1 0.00148 0.03942 0.00003 -0.03908 0.00003 R11 R12 R13 R14 R15 1 -0.03908 -0.00135 -0.00171 -0.00171 -0.00135 R16 A1 A2 A3 A4 1 0.64635 -0.00916 0.00196 -0.00617 -0.02374 A5 A6 A7 A8 A9 1 -0.01024 0.08611 -0.02374 0.00196 0.08611 A10 A11 A12 A13 A14 1 -0.00916 -0.01024 -0.00617 -0.00163 -0.00302 A15 A16 A17 A18 A19 1 0.00475 -0.00163 -0.00302 0.00475 0.00264 A20 A21 A22 A23 A24 1 0.00987 0.00895 0.00987 0.00264 0.00895 A25 A26 A27 A28 A29 1 -0.08031 -0.00108 0.01996 -0.08031 0.01996 A30 D1 D2 D3 D4 1 -0.00108 0.05088 0.00000 -0.03934 0.00000 D5 D6 D7 D8 D9 1 -0.05088 -0.09022 0.09022 0.03934 0.00000 D10 D11 D12 D13 D14 1 -0.01423 -0.01256 0.05894 0.06060 0.08195 D15 D16 D17 D18 D19 1 0.08361 -0.08195 -0.08361 -0.05894 -0.06060 D20 D21 D22 D23 D24 1 0.01423 0.01256 -0.05541 0.01386 -0.05681 D25 D26 D27 D28 D29 1 0.01247 -0.01386 0.05541 -0.01247 0.05681 D30 D31 D32 D33 D34 1 -0.07975 -0.08115 0.07975 0.08115 0.00000 D35 D36 D37 D38 D39 1 0.09007 0.04025 -0.04025 0.04982 0.00000 D40 D41 D42 1 -0.09007 0.00000 -0.04982 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00148 0.00148 -0.00727 0.02107 2 R2 -0.00171 0.00171 0.00000 0.00508 3 R3 0.64413 -0.64413 0.00000 0.01042 4 R4 -0.03942 0.03942 -0.01871 -0.00372 5 R5 -0.00171 0.00171 0.00000 0.02111 6 R6 -0.00148 0.00148 -0.00246 0.02224 7 R7 -0.03942 0.03942 0.00000 0.02297 8 R8 -0.00003 0.00003 -0.00293 0.02381 9 R9 0.03908 -0.03908 0.00000 0.02418 10 R10 -0.00003 0.00003 0.00661 0.02601 11 R11 0.03908 -0.03908 -0.00787 0.02950 12 R12 0.00135 -0.00135 0.00000 0.03311 13 R13 0.00171 -0.00171 -0.00181 0.03432 14 R14 0.00171 -0.00171 0.00000 0.03523 15 R15 0.00135 -0.00135 0.00000 0.06752 16 R16 -0.64635 0.64635 0.01006 0.06963 17 A1 0.00916 -0.00916 -0.00197 0.09972 18 A2 -0.00196 0.00196 0.00000 0.10255 19 A3 0.00617 -0.00617 -0.00335 0.10449 20 A4 0.02374 -0.02374 0.00000 0.10850 21 A5 0.01024 -0.01024 0.00000 0.11483 22 A6 -0.08611 0.08611 0.00189 0.12252 23 A7 0.02374 -0.02374 -0.01570 0.13312 24 A8 -0.00196 0.00196 0.00000 0.13608 25 A9 -0.08611 0.08611 0.00000 0.15941 26 A10 0.00916 -0.00916 -0.00014 0.15954 27 A11 0.01024 -0.01024 0.00000 0.16951 28 A12 0.00617 -0.00617 0.02784 0.22083 29 A13 0.00163 -0.00163 -0.00019 0.36028 30 A14 0.00302 -0.00302 0.00000 0.36028 31 A15 -0.00475 0.00475 0.00000 0.36028 32 A16 0.00163 -0.00163 -0.00509 0.36031 33 A17 0.00302 -0.00302 0.00019 0.36059 34 A18 -0.00475 0.00475 0.00000 0.36059 35 A19 -0.00264 0.00264 0.00000 0.36059 36 A20 -0.00987 0.00987 0.00371 0.36087 37 A21 -0.00895 0.00895 0.00000 0.36367 38 A22 -0.00987 0.00987 -0.00250 0.36381 39 A23 -0.00264 0.00264 0.01141 0.44472 40 A24 -0.00895 0.00895 0.00553 0.46948 41 A25 0.08031 -0.08031 0.00000 0.49952 42 A26 0.00108 -0.00108 0.00000 0.49952 43 A27 -0.01996 0.01996 0.000001000.00000 44 A28 0.08031 -0.08031 0.000001000.00000 45 A29 -0.01996 0.01996 0.000001000.00000 46 A30 0.00108 -0.00108 0.000001000.00000 47 D1 -0.05088 0.05088 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03934 -0.03934 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.05088 -0.05088 0.000001000.00000 52 D6 0.09022 -0.09022 0.000001000.00000 53 D7 -0.09022 0.09022 0.000001000.00000 54 D8 -0.03934 0.03934 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01423 -0.01423 0.000001000.00000 57 D11 0.01256 -0.01256 0.000001000.00000 58 D12 -0.05894 0.05894 0.000001000.00000 59 D13 -0.06060 0.06060 0.000001000.00000 60 D14 -0.08195 0.08195 0.000001000.00000 61 D15 -0.08361 0.08361 0.000001000.00000 62 D16 0.08195 -0.08195 0.000001000.00000 63 D17 0.08361 -0.08361 0.000001000.00000 64 D18 0.05894 -0.05894 0.000001000.00000 65 D19 0.06060 -0.06060 0.000001000.00000 66 D20 -0.01423 0.01423 0.000001000.00000 67 D21 -0.01256 0.01256 0.000001000.00000 68 D22 0.05541 -0.05541 0.000001000.00000 69 D23 -0.01386 0.01386 0.000001000.00000 70 D24 0.05681 -0.05681 0.000001000.00000 71 D25 -0.01247 0.01247 0.000001000.00000 72 D26 0.01386 -0.01386 0.000001000.00000 73 D27 -0.05541 0.05541 0.000001000.00000 74 D28 0.01247 -0.01247 0.000001000.00000 75 D29 -0.05681 0.05681 0.000001000.00000 76 D30 0.07975 -0.07975 0.000001000.00000 77 D31 0.08115 -0.08115 0.000001000.00000 78 D32 -0.07975 0.07975 0.000001000.00000 79 D33 -0.08115 0.08115 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09007 0.09007 0.000001000.00000 82 D36 -0.04025 0.04025 0.000001000.00000 83 D37 0.04025 -0.04025 0.000001000.00000 84 D38 -0.04982 0.04982 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09007 -0.09007 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04982 -0.04982 0.000001000.00000 RFO step: Lambda0=2.333668377D-02 Lambda=-2.51029306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.090 Iteration 1 RMS(Cart)= 0.03701138 RMS(Int)= 0.00377596 Iteration 2 RMS(Cart)= 0.00559691 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00011672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03589 -0.00609 0.00000 0.00011 0.00011 2.03600 R2 2.04032 -0.00144 0.00000 -0.00047 -0.00047 2.03985 R3 6.75939 -0.02109 0.00000 -0.23677 -0.23690 6.52249 R4 2.61724 0.00458 0.00000 0.01058 0.01062 2.62786 R5 2.04032 -0.00144 0.00000 -0.00047 -0.00047 2.03985 R6 2.03589 -0.00609 0.00000 0.00011 0.00011 2.03600 R7 2.61724 0.00458 0.00000 0.01058 0.01062 2.62786 R8 2.03280 -0.00214 0.00000 0.00043 0.00043 2.03323 R9 2.59238 0.01538 0.00000 -0.01104 -0.01092 2.58146 R10 2.03280 -0.00214 0.00000 0.00043 0.00043 2.03323 R11 2.59238 0.01538 0.00000 -0.01104 -0.01092 2.58146 R12 2.03499 -0.00582 0.00000 -0.00070 -0.00070 2.03429 R13 2.03924 -0.00105 0.00000 -0.00141 -0.00141 2.03783 R14 2.03924 -0.00105 0.00000 -0.00141 -0.00141 2.03783 R15 2.03499 -0.00582 0.00000 -0.00070 -0.00070 2.03429 R16 7.16717 -0.02708 0.00000 0.13652 0.13653 7.30370 A1 1.98276 0.00316 0.00000 -0.00008 -0.00018 1.98258 A2 1.73047 -0.00489 0.00000 -0.00159 -0.00141 1.72906 A3 2.23828 -0.01257 0.00000 -0.00674 -0.00695 2.23133 A4 2.38460 0.00257 0.00000 -0.00683 -0.00707 2.37753 A5 1.98710 0.01278 0.00000 0.00022 0.00036 1.98746 A6 0.98461 -0.01149 0.00000 0.02218 0.02230 1.00691 A7 2.38460 0.00257 0.00000 -0.00683 -0.00707 2.37753 A8 1.73047 -0.00489 0.00000 -0.00159 -0.00141 1.72906 A9 0.98461 -0.01149 0.00000 0.02218 0.02230 1.00691 A10 1.98276 0.00316 0.00000 -0.00008 -0.00018 1.98258 A11 1.98710 0.01278 0.00000 0.00022 0.00036 1.98746 A12 2.23828 -0.01257 0.00000 -0.00674 -0.00695 2.23133 A13 2.06759 -0.01305 0.00000 -0.00217 -0.00222 2.06537 A14 2.14346 0.02562 0.00000 0.00151 0.00160 2.14506 A15 2.06962 -0.01278 0.00000 0.00031 0.00026 2.06988 A16 2.06759 -0.01305 0.00000 -0.00217 -0.00222 2.06537 A17 2.14346 0.02562 0.00000 0.00151 0.00160 2.14506 A18 2.06962 -0.01278 0.00000 0.00031 0.00026 2.06988 A19 2.24105 -0.01262 0.00000 -0.00423 -0.00446 2.23659 A20 1.99343 0.01220 0.00000 0.00626 0.00619 1.99962 A21 1.98847 0.00322 0.00000 0.00507 0.00509 1.99355 A22 1.99343 0.01220 0.00000 0.00626 0.00619 1.99962 A23 2.24105 -0.01262 0.00000 -0.00423 -0.00446 2.23659 A24 1.98847 0.00322 0.00000 0.00507 0.00509 1.99355 A25 0.93209 -0.01087 0.00000 -0.02567 -0.02531 0.90678 A26 1.72958 -0.00358 0.00000 -0.00279 -0.00284 1.72674 A27 2.39831 0.00056 0.00000 0.00554 0.00536 2.40367 A28 0.93209 -0.01087 0.00000 -0.02567 -0.02531 0.90678 A29 2.39831 0.00056 0.00000 0.00554 0.00536 2.40367 A30 1.72958 -0.00358 0.00000 -0.00279 -0.00284 1.72674 D1 0.70589 -0.00151 0.00000 0.01325 0.01322 0.71911 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.86887 -0.00810 0.00000 -0.01503 -0.01498 -0.88385 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.70589 0.00151 0.00000 -0.01325 -0.01322 -0.71911 D6 1.56684 -0.00659 0.00000 -0.02828 -0.02820 1.53864 D7 -1.56684 0.00659 0.00000 0.02828 0.02820 -1.53864 D8 0.86887 0.00810 0.00000 0.01503 0.01498 0.88385 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13069 0.00259 0.00000 -0.00665 -0.00660 3.12409 D11 -0.08829 -0.00125 0.00000 -0.01205 -0.01195 -0.10024 D12 0.42636 -0.00848 0.00000 0.01138 0.01141 0.43777 D13 -2.79262 -0.01231 0.00000 0.00598 0.00606 -2.78656 D14 -1.86587 -0.00518 0.00000 0.01958 0.01953 -1.84634 D15 1.19834 -0.00902 0.00000 0.01418 0.01418 1.21251 D16 1.86587 0.00518 0.00000 -0.01958 -0.01953 1.84634 D17 -1.19834 0.00902 0.00000 -0.01418 -0.01418 -1.21251 D18 -0.42636 0.00848 0.00000 -0.01138 -0.01141 -0.43777 D19 2.79262 0.01231 0.00000 -0.00598 -0.00606 2.78656 D20 -3.13069 -0.00259 0.00000 0.00665 0.00660 -3.12409 D21 0.08829 0.00125 0.00000 0.01205 0.01195 0.10024 D22 -2.82924 -0.01121 0.00000 -0.02779 -0.02765 -2.85689 D23 -0.07993 -0.00091 0.00000 -0.00412 -0.00422 -0.08415 D24 0.38983 -0.00737 0.00000 -0.02229 -0.02219 0.36764 D25 3.13914 0.00293 0.00000 0.00138 0.00125 3.14039 D26 0.07993 0.00091 0.00000 0.00412 0.00422 0.08415 D27 2.82924 0.01121 0.00000 0.02779 0.02765 2.85689 D28 -3.13914 -0.00293 0.00000 -0.00138 -0.00125 -3.14039 D29 -0.38983 0.00737 0.00000 0.02229 0.02219 -0.36764 D30 1.14685 -0.00538 0.00000 -0.03268 -0.03263 1.11422 D31 -1.91727 -0.00153 0.00000 -0.02717 -0.02716 -1.94443 D32 -1.14685 0.00538 0.00000 0.03268 0.03263 -1.11422 D33 1.91727 0.00153 0.00000 0.02717 0.02716 1.94443 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.62375 -0.00779 0.00000 0.02289 0.02293 1.64668 D36 -0.84376 -0.00881 0.00000 0.00823 0.00844 -0.83532 D37 0.84376 0.00881 0.00000 -0.00823 -0.00844 0.83532 D38 -0.67409 0.00102 0.00000 0.01466 0.01449 -0.65960 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.62375 0.00779 0.00000 -0.02289 -0.02293 -1.64668 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.67409 -0.00102 0.00000 -0.01466 -0.01449 0.65960 Item Value Threshold Converged? Maximum Force 0.027084 0.000450 NO RMS Force 0.009133 0.000300 NO Maximum Displacement 0.111580 0.001800 NO RMS Displacement 0.041415 0.001200 NO Predicted change in Energy=-1.492654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116149 0.218787 0.070401 2 1 0 1.229753 -0.028516 1.112868 3 1 0 2.053063 0.390018 -0.437602 4 6 0 -1.794027 -1.516913 -0.586432 5 1 0 -2.730941 -1.688144 -0.078429 6 1 0 -1.907631 -1.269610 -1.628899 7 6 0 -0.700119 -2.108501 0.035800 8 1 0 -0.757149 -2.303005 1.092474 9 6 0 0.022242 0.810374 -0.551831 10 1 0 0.079271 1.004879 -1.608505 11 6 0 -1.151486 1.067771 0.097944 12 1 0 -1.377086 0.932753 1.141846 13 1 0 -1.801338 1.763334 -0.408782 14 6 0 0.473608 -2.365897 -0.613975 15 1 0 1.123461 -3.061460 -0.107249 16 1 0 0.699208 -2.230879 -1.657877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077405 0.000000 3 H 1.079442 1.804707 0.000000 4 C 3.451552 3.774413 4.296352 0.000000 5 H 4.296352 4.456529 5.228236 1.079442 0.000000 6 H 3.774413 4.347502 4.456529 1.077405 1.804707 7 C 2.952338 3.034933 3.747895 1.390605 2.077013 8 H 3.303531 3.020181 4.182200 2.124095 2.375905 9 C 1.390605 2.221045 2.077013 2.952338 3.747895 10 H 2.124095 3.130077 2.375905 3.303531 4.182200 11 C 2.421508 2.811088 3.318930 2.749877 3.181329 12 H 2.806058 2.778576 3.815120 3.026821 3.192349 13 H 3.335712 3.835838 4.091850 3.285062 3.589706 14 C 2.749877 3.002847 3.181329 2.421508 3.318930 15 H 3.285062 3.270892 3.589706 3.335712 4.091850 16 H 3.026821 3.578953 3.192349 2.806058 3.815120 6 7 8 9 10 6 H 0.000000 7 C 2.221045 0.000000 8 H 3.130077 1.075939 0.000000 9 C 3.034933 3.063812 3.606150 0.000000 10 H 3.020181 3.606150 4.351665 1.075939 0.000000 11 C 3.002847 3.208784 3.536485 1.366052 2.104920 12 H 3.578953 3.306182 3.294979 2.200372 3.112974 13 H 3.270892 4.049869 4.458611 2.062532 2.356116 14 C 2.811088 1.366052 2.104920 3.208784 3.536485 15 H 3.835838 2.062532 2.356116 4.049869 4.458611 16 H 2.778576 2.200372 3.112974 3.306182 3.294979 11 12 13 14 15 11 C 0.000000 12 H 1.076502 0.000000 13 H 1.078372 1.809503 0.000000 14 C 3.864950 4.170020 4.718902 0.000000 15 H 4.718902 4.875111 5.650133 1.078372 0.000000 16 H 4.170020 4.707229 4.875111 1.076502 1.809503 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455088 0.867850 0.328416 2 1 0 1.568692 0.620547 1.370883 3 1 0 2.392002 1.039081 -0.179586 4 6 0 -1.455088 -0.867850 -0.328416 5 1 0 -2.392002 -1.039081 0.179586 6 1 0 -1.568692 -0.620547 -1.370883 7 6 0 -0.361181 -1.459437 0.293815 8 1 0 -0.418210 -1.653942 1.350490 9 6 0 0.361181 1.459437 -0.293815 10 1 0 0.418210 1.653942 -1.350490 11 6 0 -0.812547 1.716834 0.355959 12 1 0 -1.038147 1.581816 1.399861 13 1 0 -1.462399 2.412397 -0.150766 14 6 0 0.812547 -1.716834 -0.355959 15 1 0 1.462399 -2.412397 0.150766 16 1 0 1.038147 -1.581816 -1.399861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682238 2.7295131 1.9493086 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2921891049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.547733357 A.U. after 10 cycles Convg = 0.2351D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011958012 -0.003342533 -0.027465328 2 1 -0.012338696 0.005182149 -0.003659084 3 1 0.001192177 -0.013906202 0.000403588 4 6 -0.011958012 0.003342533 0.027465328 5 1 -0.001192177 0.013906202 -0.000403588 6 1 0.012338696 -0.005182149 0.003659084 7 6 -0.017042404 0.013450520 -0.037142728 8 1 -0.003311131 -0.007602403 -0.003815784 9 6 0.017042404 -0.013450520 0.037142728 10 1 0.003311131 0.007602403 0.003815784 11 6 -0.020872771 -0.005807597 -0.019810890 12 1 0.012264045 -0.003058366 -0.003444313 13 1 -0.010878984 -0.010538370 0.000853007 14 6 0.020872771 0.005807597 0.019810890 15 1 0.010878984 0.010538370 -0.000853007 16 1 -0.012264045 0.003058366 0.003444313 ------------------------------------------------------------------- Cartesian Forces: Max 0.037142728 RMS 0.013683719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029043702 RMS 0.009068204 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.02137 0.00511 0.01036 0.02037 -0.00138 Eigenvalues --- 0.02173 0.02380 0.02383 0.02419 0.02667 Eigenvalues --- 0.02905 0.03206 0.03469 0.03612 0.06750 Eigenvalues --- 0.06976 0.09816 0.10280 0.10614 0.10860 Eigenvalues --- 0.11482 0.12231 0.13368 0.13667 0.15934 Eigenvalues --- 0.15948 0.16990 0.21988 0.36028 0.36028 Eigenvalues --- 0.36028 0.36032 0.36059 0.36059 0.36059 Eigenvalues --- 0.36089 0.36367 0.36382 0.44354 0.46979 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00155 0.00174 -0.64153 0.03923 0.00174 R6 R7 R8 R9 R10 1 0.00155 0.03923 0.00005 -0.03857 0.00005 R11 R12 R13 R14 R15 1 -0.03857 -0.00128 -0.00168 -0.00168 -0.00128 R16 A1 A2 A3 A4 1 0.64839 -0.00954 0.00313 -0.00763 -0.02594 A5 A6 A7 A8 A9 1 -0.01025 0.08867 -0.02594 0.00313 0.08867 A10 A11 A12 A13 A14 1 -0.00954 -0.01025 -0.00763 -0.00010 -0.00571 A15 A16 A17 A18 A19 1 0.00602 -0.00010 -0.00571 0.00602 0.00119 A20 A21 A22 A23 A24 1 0.00930 0.00902 0.00930 0.00119 0.00902 A25 A26 A27 A28 A29 1 -0.07731 -0.00128 0.01872 -0.07731 0.01872 A30 D1 D2 D3 D4 1 -0.00128 0.05110 0.00000 -0.03918 0.00000 D5 D6 D7 D8 D9 1 -0.05110 -0.09028 0.09028 0.03918 0.00000 D10 D11 D12 D13 D14 1 -0.01462 -0.01138 0.06009 0.06334 0.08278 D15 D16 D17 D18 D19 1 0.08602 -0.08278 -0.08602 -0.06009 -0.06334 D20 D21 D22 D23 D24 1 0.01462 0.01138 -0.05274 0.01432 -0.05571 D25 D26 D27 D28 D29 1 0.01134 -0.01432 0.05274 -0.01134 0.05571 D30 D31 D32 D33 D34 1 -0.07807 -0.08104 0.07807 0.08104 0.00000 D35 D36 D37 D38 D39 1 0.09013 0.04114 -0.04114 0.04898 0.00000 D40 D41 D42 1 -0.09013 0.00000 -0.04898 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00155 0.00155 -0.01452 0.02137 2 R2 -0.00174 0.00174 0.00000 0.00511 3 R3 0.64153 -0.64153 0.00000 0.01036 4 R4 -0.03923 0.03923 0.00000 0.02037 5 R5 -0.00174 0.00174 -0.01772 -0.00138 6 R6 -0.00155 0.00155 -0.00330 0.02173 7 R7 -0.03923 0.03923 -0.00303 0.02380 8 R8 -0.00005 0.00005 0.00000 0.02383 9 R9 0.03857 -0.03857 0.00000 0.02419 10 R10 -0.00005 0.00005 0.00589 0.02667 11 R11 0.03857 -0.03857 -0.00748 0.02905 12 R12 0.00128 -0.00128 0.00000 0.03206 13 R13 0.00168 -0.00168 -0.00273 0.03469 14 R14 0.00168 -0.00168 0.00000 0.03612 15 R15 0.00128 -0.00128 0.00000 0.06750 16 R16 -0.64839 0.64839 0.00943 0.06976 17 A1 0.00954 -0.00954 -0.00223 0.09816 18 A2 -0.00313 0.00313 0.00000 0.10280 19 A3 0.00763 -0.00763 -0.00294 0.10614 20 A4 0.02594 -0.02594 0.00000 0.10860 21 A5 0.01025 -0.01025 0.00000 0.11482 22 A6 -0.08867 0.08867 0.00340 0.12231 23 A7 0.02594 -0.02594 -0.01510 0.13368 24 A8 -0.00313 0.00313 0.00000 0.13667 25 A9 -0.08867 0.08867 0.00000 0.15934 26 A10 0.00954 -0.00954 -0.00033 0.15948 27 A11 0.01025 -0.01025 0.00000 0.16990 28 A12 0.00763 -0.00763 0.02678 0.21988 29 A13 0.00010 -0.00010 0.00003 0.36028 30 A14 0.00571 -0.00571 0.00000 0.36028 31 A15 -0.00602 0.00602 0.00000 0.36028 32 A16 0.00010 -0.00010 -0.00491 0.36032 33 A17 0.00571 -0.00571 0.00038 0.36059 34 A18 -0.00602 0.00602 0.00000 0.36059 35 A19 -0.00119 0.00119 0.00000 0.36059 36 A20 -0.00930 0.00930 0.00358 0.36089 37 A21 -0.00902 0.00902 0.00000 0.36367 38 A22 -0.00930 0.00930 -0.00249 0.36382 39 A23 -0.00119 0.00119 0.01062 0.44354 40 A24 -0.00902 0.00902 0.01043 0.46979 41 A25 0.07731 -0.07731 0.00000 0.49952 42 A26 0.00128 -0.00128 0.00000 0.49952 43 A27 -0.01872 0.01872 0.000001000.00000 44 A28 0.07731 -0.07731 0.000001000.00000 45 A29 -0.01872 0.01872 0.000001000.00000 46 A30 0.00128 -0.00128 0.000001000.00000 47 D1 -0.05110 0.05110 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03918 -0.03918 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.05110 -0.05110 0.000001000.00000 52 D6 0.09028 -0.09028 0.000001000.00000 53 D7 -0.09028 0.09028 0.000001000.00000 54 D8 -0.03918 0.03918 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01462 -0.01462 0.000001000.00000 57 D11 0.01138 -0.01138 0.000001000.00000 58 D12 -0.06009 0.06009 0.000001000.00000 59 D13 -0.06334 0.06334 0.000001000.00000 60 D14 -0.08278 0.08278 0.000001000.00000 61 D15 -0.08602 0.08602 0.000001000.00000 62 D16 0.08278 -0.08278 0.000001000.00000 63 D17 0.08602 -0.08602 0.000001000.00000 64 D18 0.06009 -0.06009 0.000001000.00000 65 D19 0.06334 -0.06334 0.000001000.00000 66 D20 -0.01462 0.01462 0.000001000.00000 67 D21 -0.01138 0.01138 0.000001000.00000 68 D22 0.05274 -0.05274 0.000001000.00000 69 D23 -0.01432 0.01432 0.000001000.00000 70 D24 0.05571 -0.05571 0.000001000.00000 71 D25 -0.01134 0.01134 0.000001000.00000 72 D26 0.01432 -0.01432 0.000001000.00000 73 D27 -0.05274 0.05274 0.000001000.00000 74 D28 0.01134 -0.01134 0.000001000.00000 75 D29 -0.05571 0.05571 0.000001000.00000 76 D30 0.07807 -0.07807 0.000001000.00000 77 D31 0.08104 -0.08104 0.000001000.00000 78 D32 -0.07807 0.07807 0.000001000.00000 79 D33 -0.08104 0.08104 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09013 0.09013 0.000001000.00000 82 D36 -0.04114 0.04114 0.000001000.00000 83 D37 0.04114 -0.04114 0.000001000.00000 84 D38 -0.04898 0.04898 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09013 -0.09013 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04898 -0.04898 0.000001000.00000 RFO step: Lambda0=2.871601338D-02 Lambda=-2.29958237D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.03559912 RMS(Int)= 0.00517766 Iteration 2 RMS(Cart)= 0.00777345 RMS(Int)= 0.00011794 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00011772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03600 -0.00603 0.00000 -0.00011 -0.00011 2.03589 R2 2.03985 -0.00136 0.00000 -0.00087 -0.00087 2.03898 R3 6.52249 -0.01668 0.00000 -0.25053 -0.25065 6.27184 R4 2.62786 -0.00037 0.00000 0.00903 0.00900 2.63687 R5 2.03985 -0.00136 0.00000 -0.00087 -0.00087 2.03898 R6 2.03600 -0.00603 0.00000 -0.00011 -0.00011 2.03589 R7 2.62786 -0.00037 0.00000 0.00903 0.00900 2.63687 R8 2.03323 -0.00220 0.00000 0.00055 0.00055 2.03378 R9 2.58146 0.02004 0.00000 -0.00937 -0.00928 2.57218 R10 2.03323 -0.00220 0.00000 0.00055 0.00055 2.03378 R11 2.58146 0.02004 0.00000 -0.00937 -0.00928 2.57218 R12 2.03429 -0.00553 0.00000 -0.00083 -0.00083 2.03346 R13 2.03783 -0.00064 0.00000 -0.00169 -0.00169 2.03613 R14 2.03783 -0.00064 0.00000 -0.00169 -0.00169 2.03613 R15 2.03429 -0.00553 0.00000 -0.00083 -0.00083 2.03346 R16 7.30370 -0.02904 0.00000 0.10709 0.10715 7.41085 A1 1.98258 0.00289 0.00000 0.00090 0.00078 1.98336 A2 1.72906 -0.00545 0.00000 -0.00253 -0.00229 1.72677 A3 2.23133 -0.01209 0.00000 -0.00957 -0.00976 2.22157 A4 2.37753 0.00379 0.00000 -0.00660 -0.00682 2.37072 A5 1.98746 0.01268 0.00000 0.00221 0.00241 1.98987 A6 1.00691 -0.01153 0.00000 0.02059 0.02059 1.02750 A7 2.37753 0.00379 0.00000 -0.00660 -0.00682 2.37072 A8 1.72906 -0.00545 0.00000 -0.00253 -0.00229 1.72677 A9 1.00691 -0.01153 0.00000 0.02059 0.02059 1.02750 A10 1.98258 0.00289 0.00000 0.00090 0.00078 1.98336 A11 1.98746 0.01268 0.00000 0.00221 0.00241 1.98987 A12 2.23133 -0.01209 0.00000 -0.00957 -0.00976 2.22157 A13 2.06537 -0.01238 0.00000 -0.00259 -0.00263 2.06273 A14 2.14506 0.02417 0.00000 0.00199 0.00205 2.14710 A15 2.06988 -0.01202 0.00000 0.00004 0.00001 2.06989 A16 2.06537 -0.01238 0.00000 -0.00259 -0.00263 2.06273 A17 2.14506 0.02417 0.00000 0.00199 0.00205 2.14710 A18 2.06988 -0.01202 0.00000 0.00004 0.00001 2.06989 A19 2.23659 -0.01216 0.00000 -0.00704 -0.00725 2.22934 A20 1.99962 0.01155 0.00000 0.00745 0.00737 2.00699 A21 1.99355 0.00305 0.00000 0.00615 0.00618 1.99974 A22 1.99962 0.01155 0.00000 0.00745 0.00737 2.00699 A23 2.23659 -0.01216 0.00000 -0.00704 -0.00725 2.22934 A24 1.99355 0.00305 0.00000 0.00615 0.00618 1.99974 A25 0.90678 -0.01025 0.00000 -0.02461 -0.02428 0.88250 A26 1.72674 -0.00296 0.00000 -0.00423 -0.00433 1.72241 A27 2.40367 -0.00012 0.00000 0.00495 0.00481 2.40848 A28 0.90678 -0.01025 0.00000 -0.02461 -0.02428 0.88250 A29 2.40367 -0.00012 0.00000 0.00495 0.00481 2.40848 A30 1.72674 -0.00296 0.00000 -0.00423 -0.00433 1.72241 D1 0.71911 -0.00168 0.00000 0.01210 0.01203 0.73114 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.88385 -0.00744 0.00000 -0.01640 -0.01637 -0.90022 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.71911 0.00168 0.00000 -0.01210 -0.01203 -0.73114 D6 1.53864 -0.00576 0.00000 -0.02850 -0.02840 1.51024 D7 -1.53864 0.00576 0.00000 0.02850 0.02840 -1.51024 D8 0.88385 0.00744 0.00000 0.01640 0.01637 0.90022 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12409 0.00229 0.00000 -0.00804 -0.00794 3.11615 D11 -0.10024 -0.00151 0.00000 -0.01606 -0.01593 -0.11617 D12 0.43777 -0.00857 0.00000 0.00826 0.00828 0.44605 D13 -2.78656 -0.01237 0.00000 0.00024 0.00029 -2.78627 D14 -1.84634 -0.00687 0.00000 0.01629 0.01622 -1.83012 D15 1.21251 -0.01067 0.00000 0.00827 0.00823 1.22075 D16 1.84634 0.00687 0.00000 -0.01629 -0.01622 1.83012 D17 -1.21251 0.01067 0.00000 -0.00827 -0.00823 -1.22075 D18 -0.43777 0.00857 0.00000 -0.00826 -0.00828 -0.44605 D19 2.78656 0.01237 0.00000 -0.00024 -0.00029 2.78627 D20 -3.12409 -0.00229 0.00000 0.00804 0.00794 -3.11615 D21 0.10024 0.00151 0.00000 0.01606 0.01593 0.11617 D22 -2.85689 -0.01034 0.00000 -0.03214 -0.03202 -2.88891 D23 -0.08415 -0.00089 0.00000 -0.00858 -0.00872 -0.09286 D24 0.36764 -0.00653 0.00000 -0.02398 -0.02388 0.34376 D25 3.14039 0.00293 0.00000 -0.00042 -0.00058 3.13981 D26 0.08415 0.00089 0.00000 0.00858 0.00872 0.09286 D27 2.85689 0.01034 0.00000 0.03214 0.03202 2.88891 D28 -3.14039 -0.00293 0.00000 0.00042 0.00058 -3.13981 D29 -0.36764 0.00653 0.00000 0.02398 0.02388 -0.34376 D30 1.11422 -0.00377 0.00000 -0.03602 -0.03599 1.07822 D31 -1.94443 0.00005 0.00000 -0.02787 -0.02786 -1.97229 D32 -1.11422 0.00377 0.00000 0.03602 0.03599 -1.07822 D33 1.94443 -0.00005 0.00000 0.02787 0.02786 1.97229 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 1.64668 -0.00807 0.00000 0.02007 0.02012 1.66679 D36 -0.83532 -0.00880 0.00000 0.00647 0.00670 -0.82862 D37 0.83532 0.00880 0.00000 -0.00647 -0.00670 0.82862 D38 -0.65960 0.00073 0.00000 0.01360 0.01342 -0.64618 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.64668 0.00807 0.00000 -0.02007 -0.02012 -1.66679 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.65960 -0.00073 0.00000 -0.01360 -0.01342 0.64618 Item Value Threshold Converged? Maximum Force 0.029044 0.000450 NO RMS Force 0.009068 0.000300 NO Maximum Displacement 0.127564 0.001800 NO RMS Displacement 0.042242 0.001200 NO Predicted change in Energy=-1.384208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067033 0.173158 0.059783 2 1 0 1.172929 -0.073435 1.103171 3 1 0 2.007754 0.322514 -0.447104 4 6 0 -1.744911 -1.471284 -0.575814 5 1 0 -2.685632 -1.620640 -0.068927 6 1 0 -1.850807 -1.224691 -1.619202 7 6 0 -0.662688 -2.103165 0.037844 8 1 0 -0.721545 -2.300670 1.094158 9 6 0 -0.015190 0.805039 -0.553875 10 1 0 0.043668 1.002544 -1.610189 11 6 0 -1.176039 1.087968 0.098104 12 1 0 -1.394500 0.951941 1.142941 13 1 0 -1.825042 1.782920 -0.408640 14 6 0 0.498162 -2.386094 -0.614135 15 1 0 1.147164 -3.081046 -0.107390 16 1 0 0.716622 -2.250067 -1.658972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077348 0.000000 3 H 1.078980 1.804732 0.000000 4 C 3.318916 3.645101 4.161343 0.000000 5 H 4.161343 4.319277 5.093794 1.078980 0.000000 6 H 3.645101 4.228437 4.319277 1.077348 1.804732 7 C 2.859032 2.936702 3.640104 1.395369 2.082434 8 H 3.223161 2.923986 4.087256 2.126961 2.381774 9 C 1.395369 2.220167 2.082434 2.859032 3.640104 10 H 2.126961 3.129742 2.381774 3.223161 4.087256 11 C 2.422750 2.806541 3.319595 2.706945 3.105371 12 H 2.799799 2.764900 3.807854 2.991476 3.123111 13 H 3.342881 3.836595 4.101779 3.259481 3.527073 14 C 2.706945 2.958521 3.105371 2.422750 3.319595 15 H 3.259481 3.242198 3.527073 3.342881 4.101779 16 H 2.991476 3.546178 3.123111 2.799799 3.807854 6 7 8 9 10 6 H 0.000000 7 C 2.220167 0.000000 8 H 3.129742 1.076231 0.000000 9 C 2.936702 3.037604 3.586137 0.000000 10 H 2.923986 3.586137 4.337081 1.076231 0.000000 11 C 2.958521 3.232722 3.561117 1.361138 2.100773 12 H 3.546178 3.330235 3.321856 2.191634 3.106543 13 H 3.242198 4.080696 4.489078 2.062258 2.354736 14 C 2.806541 1.361138 2.100773 3.232722 3.561117 15 H 3.836595 2.062258 2.354736 4.080696 4.489078 16 H 2.764900 2.191634 3.106543 3.330235 3.321856 11 12 13 14 15 11 C 0.000000 12 H 1.076063 0.000000 13 H 1.077475 1.811987 0.000000 14 C 3.921651 4.220422 4.777048 0.000000 15 H 4.777048 4.928323 5.708146 1.077475 0.000000 16 H 4.220422 4.749780 4.928323 1.076063 1.811987 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405972 0.822221 0.317799 2 1 0 1.511868 0.575628 1.361186 3 1 0 2.346693 0.971577 -0.189088 4 6 0 -1.405972 -0.822221 -0.317799 5 1 0 -2.346693 -0.971577 0.189088 6 1 0 -1.511868 -0.575628 -1.361186 7 6 0 -0.323749 -1.454102 0.295859 8 1 0 -0.382606 -1.651607 1.352173 9 6 0 0.323749 1.454102 -0.295859 10 1 0 0.382606 1.651607 -1.352173 11 6 0 -0.837100 1.737031 0.356120 12 1 0 -1.055561 1.601004 1.400956 13 1 0 -1.486103 2.431983 -0.150625 14 6 0 0.837100 -1.737031 -0.356120 15 1 0 1.486103 -2.431983 0.150625 16 1 0 1.055561 -1.601004 -1.400956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6946317 2.7524305 1.9826686 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4422668115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.548953702 A.U. after 10 cycles Convg = 0.3048D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012535366 0.000451919 -0.027718415 2 1 -0.011547383 0.005281616 -0.003630084 3 1 0.000939301 -0.012552515 0.000520625 4 6 -0.012535366 -0.000451919 0.027718415 5 1 -0.000939301 0.012552515 -0.000520625 6 1 0.011547383 -0.005281616 0.003630084 7 6 -0.025518471 0.015475584 -0.034275018 8 1 -0.003479843 -0.007156673 -0.003829671 9 6 0.025518471 -0.015475584 0.034275018 10 1 0.003479843 0.007156673 0.003829671 11 6 -0.021780486 -0.008430564 -0.017135249 12 1 0.011352930 -0.002732225 -0.003276442 13 1 -0.010892485 -0.009720582 0.001012365 14 6 0.021780486 0.008430564 0.017135249 15 1 0.010892485 0.009720582 -0.001012365 16 1 -0.011352930 0.002732225 0.003276442 ------------------------------------------------------------------- Cartesian Forces: Max 0.034275018 RMS 0.013848242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030610065 RMS 0.008962544 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.00167 0.00515 0.01028 0.01970 0.02093 Eigenvalues --- 0.02229 0.02416 0.02419 0.02468 0.02792 Eigenvalues --- 0.02852 0.03103 0.03527 0.03693 0.06746 Eigenvalues --- 0.07017 0.09735 0.10309 0.10769 0.10877 Eigenvalues --- 0.11483 0.12203 0.13451 0.13751 0.15923 Eigenvalues --- 0.15940 0.17048 0.21921 0.36028 0.36028 Eigenvalues --- 0.36028 0.36033 0.36059 0.36059 0.36059 Eigenvalues --- 0.36091 0.36367 0.36382 0.44158 0.47324 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00375 0.00817 0.33124 0.01682 0.00817 R6 R7 R8 R9 R10 1 -0.00375 0.01682 -0.00672 0.01248 -0.00672 R11 R12 R13 R14 R15 1 0.01248 -0.00380 0.00813 0.00813 -0.00380 R16 A1 A2 A3 A4 1 0.83771 -0.02552 0.00017 0.00554 -0.02232 A5 A6 A7 A8 A9 1 0.01421 0.05721 -0.02232 0.00017 0.05721 A10 A11 A12 A13 A14 1 -0.02552 0.01421 0.00554 -0.01206 0.02861 A15 A16 A17 A18 A19 1 -0.01128 -0.01206 0.02861 -0.01128 0.01525 A20 A21 A22 A23 A24 1 0.01212 -0.01471 0.01212 0.01525 -0.01471 A25 A26 A27 A28 A29 1 -0.02102 0.01131 -0.00970 -0.02102 -0.00970 A30 D1 D2 D3 D4 1 0.01131 0.08144 0.00000 -0.00938 0.00000 D5 D6 D7 D8 D9 1 -0.08144 -0.09083 0.09083 0.00938 0.00000 D10 D11 D12 D13 D14 1 0.02310 0.09129 0.04398 0.11217 0.07193 D15 D16 D17 D18 D19 1 0.14012 -0.07193 -0.14012 -0.04398 -0.11217 D20 D21 D22 D23 D24 1 -0.02310 -0.09129 0.06134 0.10338 -0.00709 D25 D26 D27 D28 D29 1 0.03495 -0.10338 -0.06134 -0.03495 0.00709 D30 D31 D32 D33 D34 1 0.07969 0.01126 -0.07969 -0.01126 0.00000 D35 D36 D37 D38 D39 1 -0.00530 0.02189 -0.02189 -0.02719 0.00000 D40 D41 D42 1 0.00530 0.00000 0.02719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00164 -0.00375 -0.03740 -0.00167 2 R2 -0.00180 0.00817 0.00000 0.00515 3 R3 0.63670 0.33124 0.00000 0.01028 4 R4 -0.03890 0.01682 0.00000 0.01970 5 R5 -0.00180 0.00817 -0.00848 0.02093 6 R6 -0.00164 -0.00375 -0.00009 0.02229 7 R7 -0.03890 0.01682 0.00882 0.02416 8 R8 -0.00005 -0.00672 0.00000 0.02419 9 R9 0.03791 0.01248 0.00000 0.02468 10 R10 -0.00005 -0.00672 0.00726 0.02792 11 R11 0.03791 0.01248 -0.01435 0.02852 12 R12 0.00120 -0.00380 0.00000 0.03103 13 R13 0.00162 0.00813 -0.00736 0.03527 14 R14 0.00162 0.00813 0.00000 0.03693 15 R15 0.00120 -0.00380 0.00000 0.06746 16 R16 -0.65214 0.83771 0.01566 0.07017 17 A1 0.01011 -0.02552 -0.00300 0.09735 18 A2 -0.00473 0.00017 0.00000 0.10309 19 A3 0.00880 0.00554 -0.00545 0.10769 20 A4 0.02836 -0.02232 0.00000 0.10877 21 A5 0.01036 0.01421 0.00000 0.11483 22 A6 -0.09126 0.05721 -0.00908 0.12203 23 A7 0.02836 -0.02232 -0.02887 0.13451 24 A8 -0.00473 0.00017 0.00000 0.13751 25 A9 -0.09126 0.05721 0.00000 0.15923 26 A10 0.01011 -0.02552 -0.00090 0.15940 27 A11 0.01036 0.01421 0.00000 0.17048 28 A12 0.00880 0.00554 0.05035 0.21921 29 A13 -0.00137 -0.01206 0.00057 0.36028 30 A14 0.00812 0.02861 0.00000 0.36028 31 A15 -0.00711 -0.01128 0.00000 0.36028 32 A16 -0.00137 -0.01206 -0.00917 0.36033 33 A17 0.00812 0.02861 -0.00098 0.36059 34 A18 -0.00711 -0.01128 0.00000 0.36059 35 A19 -0.00009 0.01525 0.00000 0.36059 36 A20 -0.00845 0.01212 0.00698 0.36091 37 A21 -0.00909 -0.01471 0.00000 0.36367 38 A22 -0.00845 0.01212 -0.00496 0.36382 39 A23 -0.00009 0.01525 0.01877 0.44158 40 A24 -0.00909 -0.01471 0.03099 0.47324 41 A25 0.07418 -0.02102 0.00000 0.49952 42 A26 0.00169 0.01131 0.00000 0.49952 43 A27 -0.01779 -0.00970 0.000001000.00000 44 A28 0.07418 -0.02102 0.000001000.00000 45 A29 -0.01779 -0.00970 0.000001000.00000 46 A30 0.00169 0.01131 0.000001000.00000 47 D1 -0.05125 0.08144 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03902 -0.00938 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.05125 -0.08144 0.000001000.00000 52 D6 0.09028 -0.09083 0.000001000.00000 53 D7 -0.09028 0.09083 0.000001000.00000 54 D8 -0.03902 0.00938 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01472 0.02310 0.000001000.00000 57 D11 0.00969 0.09129 0.000001000.00000 58 D12 -0.06151 0.04398 0.000001000.00000 59 D13 -0.06654 0.11217 0.000001000.00000 60 D14 -0.08395 0.07193 0.000001000.00000 61 D15 -0.08899 0.14012 0.000001000.00000 62 D16 0.08395 -0.07193 0.000001000.00000 63 D17 0.08899 -0.14012 0.000001000.00000 64 D18 0.06151 -0.04398 0.000001000.00000 65 D19 0.06654 -0.11217 0.000001000.00000 66 D20 -0.01472 -0.02310 0.000001000.00000 67 D21 -0.00969 -0.09129 0.000001000.00000 68 D22 0.04964 0.06134 0.000001000.00000 69 D23 -0.01495 0.10338 0.000001000.00000 70 D24 0.05441 -0.00709 0.000001000.00000 71 D25 -0.01019 0.03495 0.000001000.00000 72 D26 0.01495 -0.10338 0.000001000.00000 73 D27 -0.04964 -0.06134 0.000001000.00000 74 D28 0.01019 -0.03495 0.000001000.00000 75 D29 -0.05441 0.00709 0.000001000.00000 76 D30 0.07621 0.07969 0.000001000.00000 77 D31 0.08098 0.01126 0.000001000.00000 78 D32 -0.07621 -0.07969 0.000001000.00000 79 D33 -0.08098 -0.01126 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09035 -0.00530 0.000001000.00000 82 D36 -0.04235 0.02189 0.000001000.00000 83 D37 0.04235 -0.02189 0.000001000.00000 84 D38 -0.04800 -0.02719 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09035 0.00530 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04800 0.02719 0.000001000.00000 RFO step: Lambda0=3.657306723D-02 Lambda=-2.97535207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.03339673 RMS(Int)= 0.00185220 Iteration 2 RMS(Cart)= 0.00291002 RMS(Int)= 0.00012499 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00012499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03589 -0.00586 0.00000 -0.00480 -0.00480 2.03110 R2 2.03898 -0.00116 0.00000 0.00089 0.00089 2.03986 R3 6.27184 -0.01057 0.00000 0.11015 0.11010 6.38194 R4 2.63687 -0.00510 0.00000 0.00136 0.00137 2.63823 R5 2.03898 -0.00116 0.00000 0.00089 0.00089 2.03986 R6 2.03589 -0.00586 0.00000 -0.00480 -0.00480 2.03110 R7 2.63687 -0.00510 0.00000 0.00136 0.00137 2.63823 R8 2.03378 -0.00226 0.00000 -0.00292 -0.00292 2.03086 R9 2.57218 0.02400 0.00000 0.01649 0.01646 2.58864 R10 2.03378 -0.00226 0.00000 -0.00292 -0.00292 2.03086 R11 2.57218 0.02400 0.00000 0.01649 0.01646 2.58864 R12 2.03346 -0.00514 0.00000 -0.00432 -0.00432 2.02915 R13 2.03613 -0.00018 0.00000 0.00156 0.00156 2.03769 R14 2.03613 -0.00018 0.00000 0.00156 0.00156 2.03769 R15 2.03346 -0.00514 0.00000 -0.00432 -0.00432 2.02915 R16 7.41085 -0.03061 0.00000 0.21827 0.21833 7.62917 A1 1.98336 0.00251 0.00000 -0.00306 -0.00333 1.98003 A2 1.72677 -0.00600 0.00000 -0.01163 -0.01175 1.71502 A3 2.22157 -0.01138 0.00000 -0.01977 -0.01982 2.20175 A4 2.37072 0.00513 0.00000 -0.00864 -0.00905 2.36167 A5 1.98987 0.01230 0.00000 0.02878 0.02908 2.01895 A6 1.02750 -0.01132 0.00000 0.00754 0.00768 1.03518 A7 2.37072 0.00513 0.00000 -0.00864 -0.00905 2.36167 A8 1.72677 -0.00600 0.00000 -0.01163 -0.01175 1.71502 A9 1.02750 -0.01132 0.00000 0.00754 0.00768 1.03518 A10 1.98336 0.00251 0.00000 -0.00306 -0.00333 1.98003 A11 1.98987 0.01230 0.00000 0.02878 0.02908 2.01895 A12 2.22157 -0.01138 0.00000 -0.01977 -0.01982 2.20175 A13 2.06273 -0.01125 0.00000 -0.01669 -0.01672 2.04601 A14 2.14710 0.02201 0.00000 0.03327 0.03321 2.18031 A15 2.06989 -0.01099 0.00000 -0.01530 -0.01533 2.05455 A16 2.06273 -0.01125 0.00000 -0.01669 -0.01672 2.04601 A17 2.14710 0.02201 0.00000 0.03327 0.03321 2.18031 A18 2.06989 -0.01099 0.00000 -0.01530 -0.01533 2.05455 A19 2.22934 -0.01142 0.00000 -0.01548 -0.01555 2.21379 A20 2.00699 0.01062 0.00000 0.02334 0.02331 2.03031 A21 1.99974 0.00283 0.00000 0.00085 0.00060 2.00033 A22 2.00699 0.01062 0.00000 0.02334 0.02331 2.03031 A23 2.22934 -0.01142 0.00000 -0.01548 -0.01555 2.21379 A24 1.99974 0.00283 0.00000 0.00085 0.00060 2.00033 A25 0.88250 -0.00927 0.00000 -0.01050 -0.01037 0.87212 A26 1.72241 -0.00241 0.00000 -0.00610 -0.00625 1.71616 A27 2.40848 -0.00067 0.00000 -0.01007 -0.01009 2.39839 A28 0.88250 -0.00927 0.00000 -0.01050 -0.01037 0.87212 A29 2.40848 -0.00067 0.00000 -0.01007 -0.01009 2.39839 A30 1.72241 -0.00241 0.00000 -0.00610 -0.00625 1.71616 D1 0.73114 -0.00180 0.00000 0.03802 0.03787 0.76901 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.90022 -0.00663 0.00000 -0.01832 -0.01831 -0.91853 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.73114 0.00180 0.00000 -0.03802 -0.03787 -0.76901 D6 1.51024 -0.00483 0.00000 -0.05634 -0.05618 1.45405 D7 -1.51024 0.00483 0.00000 0.05634 0.05618 -1.45405 D8 0.90022 0.00663 0.00000 0.01832 0.01831 0.91853 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.11615 0.00188 0.00000 0.00642 0.00646 3.12261 D11 -0.11617 -0.00184 0.00000 0.02224 0.02227 -0.09390 D12 0.44605 -0.00833 0.00000 -0.00956 -0.00949 0.43656 D13 -2.78627 -0.01205 0.00000 0.00626 0.00632 -2.77995 D14 -1.83012 -0.00844 0.00000 0.01193 0.01174 -1.81837 D15 1.22075 -0.01216 0.00000 0.02775 0.02756 1.24831 D16 1.83012 0.00844 0.00000 -0.01193 -0.01174 1.81837 D17 -1.22075 0.01216 0.00000 -0.02775 -0.02756 -1.24831 D18 -0.44605 0.00833 0.00000 0.00956 0.00949 -0.43656 D19 2.78627 0.01205 0.00000 -0.00626 -0.00632 2.77995 D20 -3.11615 -0.00188 0.00000 -0.00642 -0.00646 -3.12261 D21 0.11617 0.00184 0.00000 -0.02224 -0.02227 0.09390 D22 -2.88891 -0.00929 0.00000 -0.00658 -0.00665 -2.89557 D23 -0.09286 -0.00094 0.00000 0.02560 0.02561 -0.06725 D24 0.34376 -0.00555 0.00000 -0.02240 -0.02249 0.32127 D25 3.13981 0.00280 0.00000 0.00977 0.00978 -3.13360 D26 0.09286 0.00094 0.00000 -0.02560 -0.02561 0.06725 D27 2.88891 0.00929 0.00000 0.00658 0.00665 2.89557 D28 -3.13981 -0.00280 0.00000 -0.00977 -0.00978 3.13360 D29 -0.34376 0.00555 0.00000 0.02240 0.02249 -0.32127 D30 1.07822 -0.00225 0.00000 0.02130 0.02146 1.09968 D31 -1.97229 0.00149 0.00000 0.00547 0.00562 -1.96666 D32 -1.07822 0.00225 0.00000 -0.02130 -0.02146 -1.09968 D33 1.97229 -0.00149 0.00000 -0.00547 -0.00562 1.96666 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.66679 -0.00827 0.00000 -0.03798 -0.03790 1.62890 D36 -0.82862 -0.00863 0.00000 -0.01006 -0.01007 -0.83868 D37 0.82862 0.00863 0.00000 0.01006 0.01007 0.83868 D38 -0.64618 0.00036 0.00000 -0.02792 -0.02783 -0.67401 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.66679 0.00827 0.00000 0.03798 0.03790 -1.62890 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.64618 -0.00036 0.00000 0.02792 0.02783 0.67401 Item Value Threshold Converged? Maximum Force 0.030610 0.000450 NO RMS Force 0.008963 0.000300 NO Maximum Displacement 0.113156 0.001800 NO RMS Displacement 0.035908 0.001200 NO Predicted change in Energy= 2.633585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081174 0.207601 0.059384 2 1 0 1.181616 -0.040124 1.100421 3 1 0 2.026950 0.339036 -0.444047 4 6 0 -1.759051 -1.505727 -0.575415 5 1 0 -2.704828 -1.637162 -0.071984 6 1 0 -1.859494 -1.258002 -1.616452 7 6 0 -0.664482 -2.136077 0.019270 8 1 0 -0.723280 -2.331809 1.074342 9 6 0 -0.013396 0.837951 -0.535301 10 1 0 0.045402 1.033683 -1.590373 11 6 0 -1.183543 1.147848 0.105948 12 1 0 -1.403344 1.008258 1.147679 13 1 0 -1.840980 1.833971 -0.403704 14 6 0 0.505665 -2.445974 -0.621979 15 1 0 1.163102 -3.132097 -0.112327 16 1 0 0.725466 -2.306384 -1.663710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074809 0.000000 3 H 1.079449 1.801037 0.000000 4 C 3.377180 3.688353 4.213575 0.000000 5 H 4.213575 4.362283 5.141353 1.079449 0.000000 6 H 3.688353 4.255934 4.362283 1.074809 1.801037 7 C 2.922627 2.994993 3.685736 1.396092 2.102440 8 H 3.276400 2.980122 4.123431 2.115876 2.392306 9 C 1.396092 2.207863 2.102440 2.922627 3.685736 10 H 2.115876 3.111980 2.392306 3.276400 4.123431 11 C 2.452585 2.827407 3.356179 2.799451 3.178404 12 H 2.828120 2.789867 3.840360 3.068502 3.190562 13 H 3.376168 3.861439 4.146967 3.345113 3.592358 14 C 2.799451 3.035076 3.178404 2.452585 3.356179 15 H 3.345113 3.321354 3.592358 3.376168 4.146967 16 H 3.068502 3.603391 3.190562 2.828120 3.840360 6 7 8 9 10 6 H 0.000000 7 C 2.207863 0.000000 8 H 3.111980 1.074684 0.000000 9 C 2.994993 3.094560 3.625226 0.000000 10 H 2.980122 3.625226 4.360976 1.074684 0.000000 11 C 3.035076 3.325823 3.641104 1.369847 2.097819 12 H 3.603391 3.421412 3.409386 2.189379 3.097812 13 H 3.321354 4.162251 4.559342 2.085530 2.367927 14 C 2.827407 1.369847 2.097819 3.325823 3.641104 15 H 3.861439 2.085530 2.367927 4.162251 4.559342 16 H 2.789867 2.189379 3.097812 3.421412 3.409386 11 12 13 14 15 11 C 0.000000 12 H 1.073779 0.000000 13 H 1.078301 1.811109 0.000000 14 C 4.037184 4.325242 4.885930 0.000000 15 H 4.885930 5.031580 5.811303 1.078301 0.000000 16 H 4.325242 4.839689 5.031580 1.073779 1.811109 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420112 0.856664 0.317400 2 1 0 1.520555 0.608939 1.358437 3 1 0 2.365889 0.988099 -0.186031 4 6 0 -1.420112 -0.856664 -0.317400 5 1 0 -2.365889 -0.988099 0.186031 6 1 0 -1.520555 -0.608939 -1.358437 7 6 0 -0.325543 -1.487014 0.277285 8 1 0 -0.384341 -1.682746 1.332357 9 6 0 0.325543 1.487014 -0.277285 10 1 0 0.384341 1.682746 -1.332357 11 6 0 -0.844604 1.796911 0.363964 12 1 0 -1.064405 1.657321 1.405694 13 1 0 -1.502041 2.483034 -0.145689 14 6 0 0.844604 -1.796911 -0.363964 15 1 0 1.502041 -2.483034 0.145689 16 1 0 1.064405 -1.657321 -1.405694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6422991 2.6130310 1.8942370 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9303135572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.545981843 A.U. after 10 cycles Convg = 0.6129D-08 -V/T = 2.0032 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006691007 0.001151848 -0.021755901 2 1 -0.010179517 0.003848579 -0.001505668 3 1 -0.001951737 -0.010903745 -0.001033111 4 6 -0.006691007 -0.001151848 0.021755901 5 1 0.001951737 0.010903745 0.001033111 6 1 0.010179517 -0.003848579 0.001505668 7 6 -0.019606545 0.012362585 -0.029228545 8 1 -0.003115137 -0.007482695 -0.001882523 9 6 0.019606545 -0.012362585 0.029228545 10 1 0.003115137 0.007482695 0.001882523 11 6 -0.011280345 -0.013620167 -0.016939876 12 1 0.009953874 -0.002621428 -0.001261604 13 1 -0.007433471 -0.009943410 0.000145524 14 6 0.011280345 0.013620167 0.016939876 15 1 0.007433471 0.009943410 -0.000145524 16 1 -0.009953874 0.002621428 0.001261604 ------------------------------------------------------------------- Cartesian Forces: Max 0.029228545 RMS 0.011339622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032711069 RMS 0.007130013 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.00287 0.00506 0.01051 0.02023 0.02028 Eigenvalues --- 0.02155 0.02418 0.02424 0.02591 0.02730 Eigenvalues --- 0.02978 0.03115 0.03685 0.03743 0.06604 Eigenvalues --- 0.06702 0.09400 0.10083 0.10657 0.10681 Eigenvalues --- 0.11496 0.12205 0.13415 0.13765 0.15952 Eigenvalues --- 0.15969 0.17144 0.22548 0.36024 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36180 0.36367 0.36440 0.44758 0.47540 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00533 -0.00630 0.18486 -0.00902 -0.00630 R6 R7 R8 R9 R10 1 0.00533 -0.00902 0.00485 -0.01343 0.00485 R11 R12 R13 R14 R15 1 -0.01343 0.00384 -0.00672 -0.00672 0.00384 R16 A1 A2 A3 A4 1 0.80987 -0.00129 -0.02143 -0.00507 -0.05986 A5 A6 A7 A8 A9 1 0.02506 0.05607 -0.05986 -0.02143 0.05607 A10 A11 A12 A13 A14 1 -0.00129 0.02506 -0.00507 0.01191 -0.00620 A15 A16 A17 A18 A19 1 0.00127 0.01191 -0.00620 0.00127 -0.00147 A20 A21 A22 A23 A24 1 0.00815 0.01739 0.00815 -0.00147 0.01739 A25 A26 A27 A28 A29 1 -0.03986 -0.00037 -0.03812 -0.03986 -0.03812 A30 D1 D2 D3 D4 1 -0.00037 0.11186 0.00000 -0.00759 0.00000 D5 D6 D7 D8 D9 1 -0.11186 -0.11945 0.11945 0.00759 0.00000 D10 D11 D12 D13 D14 1 0.04592 0.15896 -0.00350 0.10954 0.06831 D15 D16 D17 D18 D19 1 0.18135 -0.06831 -0.18135 0.00350 -0.10954 D20 D21 D22 D23 D24 1 -0.04592 -0.15896 0.04608 0.14410 -0.06788 D25 D26 D27 D28 D29 1 0.03014 -0.14410 -0.04608 -0.03014 0.06788 D30 D31 D32 D33 D34 1 0.09848 -0.01547 -0.09848 0.01547 0.00000 D35 D36 D37 D38 D39 1 -0.00322 0.02052 -0.02052 -0.02374 0.00000 D40 D41 D42 1 0.00322 0.00000 0.02374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00186 0.00533 -0.03575 -0.00287 2 R2 -0.00178 -0.00630 0.00000 0.00506 3 R3 0.64306 0.18486 0.00000 0.01051 4 R4 -0.03919 -0.00902 -0.00744 0.02023 5 R5 -0.00178 -0.00630 0.00000 0.02028 6 R6 -0.00186 0.00533 -0.00845 0.02155 7 R7 -0.03919 -0.00902 0.00000 0.02418 8 R8 -0.00018 0.00485 0.00792 0.02424 9 R9 0.03913 -0.01343 0.00000 0.02591 10 R10 -0.00018 0.00485 0.01490 0.02730 11 R11 0.03913 -0.01343 -0.00528 0.02978 12 R12 0.00100 0.00384 0.00000 0.03115 13 R13 0.00168 -0.00672 -0.00384 0.03685 14 R14 0.00168 -0.00672 0.00000 0.03743 15 R15 0.00100 0.00384 0.00000 0.06604 16 R16 -0.64655 0.80987 -0.02096 0.06702 17 A1 0.01057 -0.00129 -0.00673 0.09400 18 A2 -0.00490 -0.02143 0.00000 0.10083 19 A3 0.00822 -0.00507 0.00000 0.10657 20 A4 0.02991 -0.05986 -0.00894 0.10681 21 A5 0.01013 0.02506 0.00000 0.11496 22 A6 -0.09365 0.05607 -0.00693 0.12205 23 A7 0.02991 -0.05986 -0.02147 0.13415 24 A8 -0.00490 -0.02143 0.00000 0.13765 25 A9 -0.09365 0.05607 0.00000 0.15952 26 A10 0.01057 -0.00129 -0.00065 0.15969 27 A11 0.01013 0.02506 0.00000 0.17144 28 A12 0.00822 -0.00507 0.03239 0.22548 29 A13 -0.00222 0.01191 -0.00715 0.36024 30 A14 0.01080 -0.00620 -0.00066 0.36028 31 A15 -0.00884 0.00127 0.00000 0.36028 32 A16 -0.00222 0.01191 0.00000 0.36028 33 A17 0.01080 -0.00620 -0.00063 0.36059 34 A18 -0.00884 0.00127 0.00000 0.36059 35 A19 -0.00024 -0.00147 0.00000 0.36059 36 A20 -0.00594 0.00815 0.00169 0.36180 37 A21 -0.00946 0.01739 0.00000 0.36367 38 A22 -0.00594 0.00815 -0.00206 0.36440 39 A23 -0.00024 -0.00147 0.00740 0.44758 40 A24 -0.00946 0.01739 0.02246 0.47540 41 A25 0.07474 -0.03986 0.00000 0.49952 42 A26 0.00084 -0.00037 0.00000 0.49952 43 A27 -0.01874 -0.03812 0.000001000.00000 44 A28 0.07474 -0.03986 0.000001000.00000 45 A29 -0.01874 -0.03812 0.000001000.00000 46 A30 0.00084 -0.00037 0.000001000.00000 47 D1 -0.04967 0.11186 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03828 -0.00759 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.04967 -0.11186 0.000001000.00000 52 D6 0.08795 -0.11945 0.000001000.00000 53 D7 -0.08795 0.11945 0.000001000.00000 54 D8 -0.03828 0.00759 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01523 0.04592 0.000001000.00000 57 D11 0.01055 0.15896 0.000001000.00000 58 D12 -0.06308 -0.00350 0.000001000.00000 59 D13 -0.06775 0.10954 0.000001000.00000 60 D14 -0.08154 0.06831 0.000001000.00000 61 D15 -0.08621 0.18135 0.000001000.00000 62 D16 0.08154 -0.06831 0.000001000.00000 63 D17 0.08621 -0.18135 0.000001000.00000 64 D18 0.06308 0.00350 0.000001000.00000 65 D19 0.06775 -0.10954 0.000001000.00000 66 D20 -0.01523 -0.04592 0.000001000.00000 67 D21 -0.01055 -0.15896 0.000001000.00000 68 D22 0.04913 0.04608 0.000001000.00000 69 D23 -0.01423 0.14410 0.000001000.00000 70 D24 0.05356 -0.06788 0.000001000.00000 71 D25 -0.00980 0.03014 0.000001000.00000 72 D26 0.01423 -0.14410 0.000001000.00000 73 D27 -0.04913 -0.04608 0.000001000.00000 74 D28 0.00980 -0.03014 0.000001000.00000 75 D29 -0.05356 0.06788 0.000001000.00000 76 D30 0.07526 0.09848 0.000001000.00000 77 D31 0.07969 -0.01547 0.000001000.00000 78 D32 -0.07526 -0.09848 0.000001000.00000 79 D33 -0.07969 0.01547 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09178 -0.00322 0.000001000.00000 82 D36 -0.04289 0.02052 0.000001000.00000 83 D37 0.04289 -0.02052 0.000001000.00000 84 D38 -0.04889 -0.02374 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09178 0.00322 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04889 0.02374 0.000001000.00000 RFO step: Lambda0=3.434412886D-02 Lambda=-2.38161903D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.02937087 RMS(Int)= 0.00067898 Iteration 2 RMS(Cart)= 0.00046437 RMS(Int)= 0.00032004 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00032004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 -0.00330 0.00000 0.00011 0.00011 2.03121 R2 2.03986 -0.00256 0.00000 -0.00522 -0.00522 2.03464 R3 6.38194 -0.01180 0.00000 0.02738 0.02754 6.40948 R4 2.63823 -0.00681 0.00000 -0.00939 -0.00961 2.62862 R5 2.03986 -0.00256 0.00000 -0.00522 -0.00522 2.03464 R6 2.03110 -0.00330 0.00000 0.00011 0.00011 2.03121 R7 2.63823 -0.00681 0.00000 -0.00939 -0.00961 2.62862 R8 2.03086 -0.00031 0.00000 0.00250 0.00250 2.03335 R9 2.58864 0.01479 0.00000 0.00173 0.00166 2.59029 R10 2.03086 -0.00031 0.00000 0.00250 0.00250 2.03335 R11 2.58864 0.01479 0.00000 0.00173 0.00166 2.59029 R12 2.02915 -0.00292 0.00000 -0.00014 -0.00014 2.02901 R13 2.03769 -0.00186 0.00000 -0.00487 -0.00487 2.03283 R14 2.03769 -0.00186 0.00000 -0.00487 -0.00487 2.03283 R15 2.02915 -0.00292 0.00000 -0.00014 -0.00014 2.02901 R16 7.62917 -0.03271 0.00000 0.19038 0.19045 7.81962 A1 1.98003 0.00362 0.00000 0.00677 0.00562 1.98565 A2 1.71502 -0.00536 0.00000 -0.02081 -0.02121 1.69381 A3 2.20175 -0.00917 0.00000 -0.02008 -0.02030 2.18145 A4 2.36167 0.00256 0.00000 -0.02633 -0.02698 2.33469 A5 2.01895 0.00842 0.00000 0.03086 0.03152 2.05047 A6 1.03518 -0.00790 0.00000 0.00794 0.00822 1.04340 A7 2.36167 0.00256 0.00000 -0.02633 -0.02698 2.33469 A8 1.71502 -0.00536 0.00000 -0.02081 -0.02121 1.69381 A9 1.03518 -0.00790 0.00000 0.00794 0.00822 1.04340 A10 1.98003 0.00362 0.00000 0.00677 0.00562 1.98565 A11 2.01895 0.00842 0.00000 0.03086 0.03152 2.05047 A12 2.20175 -0.00917 0.00000 -0.02008 -0.02030 2.18145 A13 2.04601 -0.00741 0.00000 -0.00242 -0.00259 2.04342 A14 2.18031 0.01515 0.00000 0.01104 0.01077 2.19108 A15 2.05455 -0.00787 0.00000 -0.00625 -0.00642 2.04813 A16 2.04601 -0.00741 0.00000 -0.00242 -0.00259 2.04342 A17 2.18031 0.01515 0.00000 0.01104 0.01077 2.19108 A18 2.05455 -0.00787 0.00000 -0.00625 -0.00642 2.04813 A19 2.21379 -0.00927 0.00000 -0.01960 -0.01991 2.19388 A20 2.03031 0.00690 0.00000 0.01935 0.01917 2.04947 A21 2.00033 0.00378 0.00000 0.01398 0.01339 2.01372 A22 2.03031 0.00690 0.00000 0.01935 0.01917 2.04947 A23 2.21379 -0.00927 0.00000 -0.01960 -0.01991 2.19388 A24 2.00033 0.00378 0.00000 0.01398 0.01339 2.01372 A25 0.87212 -0.00553 0.00000 -0.01741 -0.01738 0.85474 A26 1.71616 -0.00286 0.00000 -0.01086 -0.01125 1.70491 A27 2.39839 -0.00166 0.00000 -0.02301 -0.02277 2.37562 A28 0.87212 -0.00553 0.00000 -0.01741 -0.01738 0.85474 A29 2.39839 -0.00166 0.00000 -0.02301 -0.02277 2.37562 A30 1.71616 -0.00286 0.00000 -0.01086 -0.01125 1.70491 D1 0.76901 -0.00148 0.00000 0.05355 0.05291 0.82191 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -0.91853 -0.00540 0.00000 -0.01289 -0.01300 -0.93153 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.76901 0.00148 0.00000 -0.05355 -0.05291 -0.82191 D6 1.45405 -0.00392 0.00000 -0.06644 -0.06590 1.38815 D7 -1.45405 0.00392 0.00000 0.06644 0.06590 -1.38815 D8 0.91853 0.00540 0.00000 0.01289 0.01300 0.93153 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12261 0.00122 0.00000 0.01608 0.01630 3.13891 D11 -0.09390 -0.00134 0.00000 0.05414 0.05433 -0.03957 D12 0.43656 -0.00773 0.00000 -0.03294 -0.03304 0.40352 D13 -2.77995 -0.01029 0.00000 0.00512 0.00499 -2.77495 D14 -1.81837 -0.00650 0.00000 0.00834 0.00838 -1.80999 D15 1.24831 -0.00906 0.00000 0.04640 0.04641 1.29472 D16 1.81837 0.00650 0.00000 -0.00834 -0.00838 1.80999 D17 -1.24831 0.00906 0.00000 -0.04640 -0.04641 -1.29472 D18 -0.43656 0.00773 0.00000 0.03294 0.03304 -0.40352 D19 2.77995 0.01029 0.00000 -0.00512 -0.00499 2.77495 D20 -3.12261 -0.00122 0.00000 -0.01608 -0.01630 -3.13891 D21 0.09390 0.00134 0.00000 -0.05414 -0.05433 0.03957 D22 -2.89557 -0.00771 0.00000 -0.01417 -0.01452 -2.91008 D23 -0.06725 -0.00116 0.00000 0.04316 0.04305 -0.02421 D24 0.32127 -0.00516 0.00000 -0.05256 -0.05279 0.26848 D25 -3.13360 0.00139 0.00000 0.00477 0.00477 -3.12882 D26 0.06725 0.00116 0.00000 -0.04316 -0.04305 0.02421 D27 2.89557 0.00771 0.00000 0.01417 0.01452 2.91008 D28 3.13360 -0.00139 0.00000 -0.00477 -0.00477 3.12882 D29 -0.32127 0.00516 0.00000 0.05256 0.05279 -0.26848 D30 1.09968 -0.00124 0.00000 0.02783 0.02777 1.12745 D31 -1.96666 0.00130 0.00000 -0.01056 -0.01051 -1.97717 D32 -1.09968 0.00124 0.00000 -0.02783 -0.02777 -1.12745 D33 1.96666 -0.00130 0.00000 0.01056 0.01051 1.97717 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.62890 -0.00717 0.00000 -0.03453 -0.03424 1.59466 D36 -0.83868 -0.00722 0.00000 -0.00728 -0.00713 -0.84581 D37 0.83868 0.00722 0.00000 0.00728 0.00713 0.84581 D38 -0.67401 0.00006 0.00000 -0.02725 -0.02711 -0.70113 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.62890 0.00717 0.00000 0.03453 0.03424 -1.59466 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.67401 -0.00006 0.00000 0.02725 0.02711 0.70113 Item Value Threshold Converged? Maximum Force 0.032711 0.000450 NO RMS Force 0.007130 0.000300 NO Maximum Displacement 0.101846 0.001800 NO RMS Displacement 0.029408 0.001200 NO Predicted change in Energy= 3.400997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072412 0.234966 0.062261 2 1 0 1.152301 -0.017020 1.104117 3 1 0 2.022417 0.327533 -0.435914 4 6 0 -1.750290 -1.533092 -0.578292 5 1 0 -2.700294 -1.625659 -0.080117 6 1 0 -1.830179 -1.281106 -1.620148 7 6 0 -0.653602 -2.154192 0.010268 8 1 0 -0.710200 -2.349950 1.066801 9 6 0 -0.024276 0.856066 -0.526299 10 1 0 0.032323 1.051824 -1.582832 11 6 0 -1.184290 1.201742 0.116941 12 1 0 -1.388702 1.057341 1.161073 13 1 0 -1.857103 1.865259 -0.397114 14 6 0 0.506412 -2.499868 -0.632972 15 1 0 1.179225 -3.163385 -0.118917 16 1 0 0.710824 -2.355467 -1.677104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074869 0.000000 3 H 1.076687 1.802086 0.000000 4 C 3.391752 3.681576 4.208980 0.000000 5 H 4.208980 4.339656 5.123041 1.076687 0.000000 6 H 3.681576 4.232578 4.339656 1.074869 1.802086 7 C 2.947864 3.004213 3.676834 1.391004 2.115766 8 H 3.296755 2.985442 4.110263 2.110776 2.408421 9 C 1.391004 2.192001 2.115766 2.947864 3.676834 10 H 2.110776 3.101044 2.408421 3.296755 4.110263 11 C 2.455677 2.814170 3.369400 2.878024 3.214234 12 H 2.817937 2.759382 3.836498 3.141095 3.234086 13 H 3.383923 3.853982 4.173341 3.404853 3.605270 14 C 2.878024 3.098255 3.214234 2.455677 3.369400 15 H 3.404853 3.375819 3.605270 3.383923 4.173341 16 H 3.141095 3.660385 3.234086 2.817937 3.836498 6 7 8 9 10 6 H 0.000000 7 C 2.192001 0.000000 8 H 3.101044 1.076005 0.000000 9 C 3.004213 3.121796 3.645133 0.000000 10 H 2.985442 3.645133 4.375381 1.076005 0.000000 11 C 3.098255 3.399310 3.706954 1.370723 2.095675 12 H 3.660385 3.489795 3.475468 2.179310 3.090041 13 H 3.375819 4.215491 4.607214 2.096285 2.374349 14 C 2.814170 1.370723 2.095675 3.399310 3.706954 15 H 3.853982 2.096285 2.374349 4.215491 4.607214 16 H 2.759382 2.179310 3.090041 3.489795 3.475468 11 12 13 14 15 11 C 0.000000 12 H 1.073707 0.000000 13 H 1.075725 1.816611 0.000000 14 C 4.137966 4.411779 4.969524 0.000000 15 H 4.969524 5.103641 5.880812 1.075725 0.000000 16 H 4.411779 4.910246 5.103641 1.073707 1.816611 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411351 0.884029 0.320276 2 1 0 1.491240 0.632043 1.362132 3 1 0 2.361355 0.976596 -0.177898 4 6 0 -1.411351 -0.884029 -0.320276 5 1 0 -2.361355 -0.976596 0.177898 6 1 0 -1.491240 -0.632043 -1.362132 7 6 0 -0.314663 -1.505129 0.268284 8 1 0 -0.371262 -1.700887 1.324817 9 6 0 0.314663 1.505129 -0.268284 10 1 0 0.371262 1.700887 -1.324817 11 6 0 -0.845351 1.850805 0.374957 12 1 0 -1.049763 1.706404 1.419088 13 1 0 -1.518164 2.514322 -0.139099 14 6 0 0.845351 -1.850805 -0.374957 15 1 0 1.518164 -2.514322 0.139099 16 1 0 1.049763 -1.706404 -1.419088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6848093 2.5080551 1.8441585 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7776497066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.542514051 A.U. after 10 cycles Convg = 0.7401D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005558665 -0.002562137 -0.015200746 2 1 -0.008203293 0.003726067 -0.001427449 3 1 -0.002194026 -0.008536880 -0.002351779 4 6 -0.005558665 0.002562137 0.015200746 5 1 0.002194026 0.008536880 0.002351779 6 1 0.008203293 -0.003726067 0.001427449 7 6 -0.018253345 0.005842019 -0.021485078 8 1 -0.002732390 -0.006350652 -0.002134920 9 6 0.018253345 -0.005842019 0.021485078 10 1 0.002732390 0.006350652 0.002134920 11 6 -0.008334121 -0.019535067 -0.014287743 12 1 0.008163425 -0.001388199 -0.001210171 13 1 -0.006325409 -0.007928175 -0.000034994 14 6 0.008334121 0.019535067 0.014287743 15 1 0.006325409 0.007928175 0.000034994 16 1 -0.008163425 0.001388199 0.001210171 ------------------------------------------------------------------- Cartesian Forces: Max 0.021485078 RMS 0.009452421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031930127 RMS 0.006177459 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.02105 0.00497 0.01080 0.02100 -0.00142 Eigenvalues --- 0.02248 0.02386 0.02415 0.02785 0.02838 Eigenvalues --- 0.02979 0.03135 0.03745 0.03842 0.06421 Eigenvalues --- 0.06834 0.09110 0.09885 0.10393 0.10723 Eigenvalues --- 0.11597 0.12229 0.13465 0.13862 0.15988 Eigenvalues --- 0.15999 0.17144 0.22419 0.36024 0.36028 Eigenvalues --- 0.36028 0.36028 0.36059 0.36059 0.36059 Eigenvalues --- 0.36174 0.36367 0.36433 0.44866 0.47527 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00312 0.00408 0.68368 0.00700 0.00408 R6 R7 R8 R9 R10 1 -0.00312 0.00700 -0.00331 0.00569 -0.00331 R11 R12 R13 R14 R15 1 0.00569 -0.00222 0.00444 0.00444 -0.00222 R16 A1 A2 A3 A4 1 -0.38489 0.00102 0.00780 0.02537 0.00433 A5 A6 A7 A8 A9 1 0.00320 -0.07752 0.00433 0.00780 -0.07752 A10 A11 A12 A13 A14 1 0.00102 0.00320 0.02537 -0.00835 0.01749 A15 A16 A17 A18 A19 1 -0.01060 -0.00835 0.01749 -0.01060 0.02765 A20 A21 A22 A23 A24 1 0.05130 -0.05440 0.05130 0.02765 -0.05440 A25 A26 A27 A28 A29 1 0.06690 -0.03018 -0.04726 0.06691 -0.04726 A30 D1 D2 D3 D4 1 -0.03019 -0.01746 0.00000 0.04688 0.00000 D5 D6 D7 D8 D9 1 0.01746 0.06434 -0.06434 -0.04688 0.00000 D10 D11 D12 D13 D14 1 0.08108 0.03204 -0.00640 -0.05544 0.00616 D15 D16 D17 D18 D19 1 -0.04288 -0.00616 0.04289 0.00640 0.05544 D20 D21 D22 D23 D24 1 -0.08108 -0.03204 -0.01562 0.09510 0.03349 D25 D26 D27 D28 D29 1 0.14422 -0.09510 0.01562 -0.14421 -0.03350 D30 D31 D32 D33 D34 1 0.08502 0.13414 -0.08502 -0.13414 0.00000 D35 D36 D37 D38 D39 1 -0.20036 0.03210 -0.03209 -0.23246 0.00000 D40 D41 D42 1 0.20036 0.00000 0.23246 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 0.8417 Tangent TS vect // Eig F Eigenval 1 R1 -0.00192 -0.00312 0.00991 0.02105 2 R2 -0.00204 0.00408 0.00000 0.00497 3 R3 0.64622 0.68368 0.00000 0.01080 4 R4 -0.03922 0.00700 0.00000 0.02100 5 R5 -0.00204 0.00408 -0.03430 -0.00142 6 R6 -0.00192 -0.00312 -0.00395 0.02248 7 R7 -0.03922 0.00700 -0.00897 0.02386 8 R8 -0.00008 -0.00331 0.00000 0.02415 9 R9 0.03918 0.00569 0.00000 0.02785 10 R10 -0.00008 -0.00331 0.01309 0.02838 11 R11 0.03918 0.00569 -0.00293 0.02979 12 R12 0.00095 -0.00222 0.00000 0.03135 13 R13 0.00146 0.00444 -0.00405 0.03745 14 R14 0.00146 0.00444 0.00000 0.03842 15 R15 0.00095 -0.00222 0.00000 0.06421 16 R16 -0.64031 -0.38489 -0.01572 0.06834 17 A1 0.01173 0.00102 -0.00680 0.09110 18 A2 -0.00679 0.00780 0.00000 0.09885 19 A3 0.00628 0.02537 0.00000 0.10393 20 A4 0.03319 0.00433 -0.00838 0.10723 21 A5 0.00889 0.00320 0.00000 0.11597 22 A6 -0.09664 -0.07752 -0.00731 0.12229 23 A7 0.03319 0.00433 -0.01696 0.13465 24 A8 -0.00679 0.00780 0.00000 0.13862 25 A9 -0.09664 -0.07752 0.00000 0.15988 26 A10 0.01173 0.00102 -0.00061 0.15999 27 A11 0.00889 0.00320 0.00000 0.17144 28 A12 0.00628 0.02537 0.02563 0.22419 29 A13 -0.00174 -0.00835 -0.00545 0.36024 30 A14 0.01255 0.01749 -0.00048 0.36028 31 A15 -0.01089 -0.01060 0.00000 0.36028 32 A16 -0.00174 -0.00835 0.00000 0.36028 33 A17 0.01255 0.01749 0.00051 0.36059 34 A18 -0.01089 -0.01060 0.00000 0.36059 35 A19 0.00009 0.02765 0.00000 0.36059 36 A20 -0.00286 0.05130 0.00192 0.36174 37 A21 -0.00939 -0.05440 0.00000 0.36367 38 A22 -0.00286 0.05130 -0.00254 0.36433 39 A23 0.00009 0.02765 0.00755 0.44866 40 A24 -0.00939 -0.05440 0.01821 0.47527 41 A25 0.07476 0.06690 0.00000 0.49952 42 A26 0.00105 -0.03018 0.00000 0.49952 43 A27 -0.02210 -0.04726 0.000001000.00000 44 A28 0.07476 0.06691 0.000001000.00000 45 A29 -0.02210 -0.04726 0.000001000.00000 46 A30 0.00105 -0.03019 0.000001000.00000 47 D1 -0.04593 -0.01746 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03873 0.04688 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.04593 0.01746 0.000001000.00000 52 D6 0.08467 0.06434 0.000001000.00000 53 D7 -0.08467 -0.06434 0.000001000.00000 54 D8 -0.03873 -0.04688 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01533 0.08108 0.000001000.00000 57 D11 0.01221 0.03204 0.000001000.00000 58 D12 -0.06703 -0.00640 0.000001000.00000 59 D13 -0.07016 -0.05544 0.000001000.00000 60 D14 -0.08243 0.00616 0.000001000.00000 61 D15 -0.08555 -0.04288 0.000001000.00000 62 D16 0.08243 -0.00616 0.000001000.00000 63 D17 0.08555 0.04289 0.000001000.00000 64 D18 0.06703 0.00640 0.000001000.00000 65 D19 0.07016 0.05544 0.000001000.00000 66 D20 -0.01533 -0.08108 0.000001000.00000 67 D21 -0.01221 -0.03204 0.000001000.00000 68 D22 0.04853 -0.01562 0.000001000.00000 69 D23 -0.01134 0.09510 0.000001000.00000 70 D24 0.05148 0.03349 0.000001000.00000 71 D25 -0.00838 0.14422 0.000001000.00000 72 D26 0.01134 -0.09510 0.000001000.00000 73 D27 -0.04853 0.01562 0.000001000.00000 74 D28 0.00838 -0.14421 0.000001000.00000 75 D29 -0.05148 -0.03350 0.000001000.00000 76 D30 0.07820 0.08502 0.000001000.00000 77 D31 0.08116 0.13414 0.000001000.00000 78 D32 -0.07820 -0.08502 0.000001000.00000 79 D33 -0.08116 -0.13414 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09423 -0.20036 0.000001000.00000 82 D36 -0.04512 0.03210 0.000001000.00000 83 D37 0.04512 -0.03209 0.000001000.00000 84 D38 -0.04911 -0.23246 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09423 0.20036 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04911 0.23246 0.000001000.00000 RFO step: Lambda0=2.498531795D-02 Lambda=-4.17574848D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03147614 RMS(Int)= 0.00317864 Iteration 2 RMS(Cart)= 0.00478812 RMS(Int)= 0.00020453 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00020451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03121 -0.00287 0.00000 0.00014 0.00014 2.03135 R2 2.03464 -0.00158 0.00000 -0.00172 -0.00172 2.03292 R3 6.40948 -0.00978 0.00000 -0.23082 -0.23072 6.17877 R4 2.62862 -0.00486 0.00000 -0.00319 -0.00329 2.62533 R5 2.03464 -0.00158 0.00000 -0.00172 -0.00172 2.03292 R6 2.03121 -0.00287 0.00000 0.00014 0.00014 2.03135 R7 2.62862 -0.00486 0.00000 -0.00319 -0.00329 2.62533 R8 2.03335 -0.00080 0.00000 0.00102 0.00102 2.03437 R9 2.59029 0.01260 0.00000 0.00085 0.00080 2.59109 R10 2.03335 -0.00080 0.00000 0.00102 0.00102 2.03437 R11 2.59029 0.01260 0.00000 0.00085 0.00080 2.59109 R12 2.02901 -0.00254 0.00000 0.00005 0.00005 2.02906 R13 2.03283 -0.00092 0.00000 -0.00170 -0.00170 2.03113 R14 2.03283 -0.00092 0.00000 -0.00170 -0.00170 2.03113 R15 2.02901 -0.00254 0.00000 0.00005 0.00005 2.02906 R16 7.81962 -0.03193 0.00000 0.03218 0.03221 7.85183 A1 1.98565 0.00336 0.00000 0.00159 0.00150 1.98716 A2 1.69381 -0.00452 0.00000 -0.00421 -0.00403 1.68978 A3 2.18145 -0.00725 0.00000 -0.01252 -0.01265 2.16879 A4 2.33469 0.00219 0.00000 0.00202 0.00194 2.33664 A5 2.05047 0.00612 0.00000 0.00328 0.00327 2.05373 A6 1.04340 -0.00666 0.00000 0.01602 0.01597 1.05937 A7 2.33469 0.00219 0.00000 0.00202 0.00194 2.33664 A8 1.69381 -0.00452 0.00000 -0.00421 -0.00403 1.68978 A9 1.04340 -0.00666 0.00000 0.01602 0.01597 1.05937 A10 1.98565 0.00336 0.00000 0.00159 0.00150 1.98716 A11 2.05047 0.00612 0.00000 0.00328 0.00327 2.05373 A12 2.18145 -0.00725 0.00000 -0.01252 -0.01265 2.16879 A13 2.04342 -0.00601 0.00000 -0.00002 0.00000 2.04342 A14 2.19108 0.01220 0.00000 -0.00107 -0.00113 2.18995 A15 2.04813 -0.00628 0.00000 0.00128 0.00130 2.04943 A16 2.04342 -0.00601 0.00000 -0.00002 0.00000 2.04342 A17 2.19108 0.01220 0.00000 -0.00107 -0.00113 2.18995 A18 2.04813 -0.00628 0.00000 0.00128 0.00130 2.04943 A19 2.19388 -0.00718 0.00000 -0.01356 -0.01371 2.18017 A20 2.04947 0.00495 0.00000 -0.01119 -0.01085 2.03862 A21 2.01372 0.00308 0.00000 0.01714 0.01634 2.03006 A22 2.04947 0.00495 0.00000 -0.01119 -0.01085 2.03862 A23 2.19388 -0.00718 0.00000 -0.01356 -0.01371 2.18017 A24 2.01372 0.00308 0.00000 0.01714 0.01634 2.03006 A25 0.85474 -0.00362 0.00000 -0.01824 -0.01802 0.83672 A26 1.70491 -0.00236 0.00000 0.00613 0.00561 1.71053 A27 2.37562 -0.00155 0.00000 0.01439 0.01377 2.38940 A28 0.85474 -0.00362 0.00000 -0.01824 -0.01802 0.83672 A29 2.37562 -0.00155 0.00000 0.01439 0.01377 2.38940 A30 1.70491 -0.00236 0.00000 0.00613 0.00561 1.71053 D1 0.82191 -0.00174 0.00000 0.00108 0.00105 0.82296 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.93153 -0.00391 0.00000 -0.01671 -0.01673 -0.94826 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.82191 0.00174 0.00000 -0.00108 -0.00105 -0.82296 D6 1.38815 -0.00216 0.00000 -0.01779 -0.01778 1.37037 D7 -1.38815 0.00216 0.00000 0.01779 0.01778 -1.37037 D8 0.93153 0.00391 0.00000 0.01671 0.01673 0.94826 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13891 0.00084 0.00000 -0.02812 -0.02801 3.11090 D11 -0.03957 -0.00210 0.00000 -0.02157 -0.02150 -0.06107 D12 0.40352 -0.00675 0.00000 -0.00610 -0.00607 0.39746 D13 -2.77495 -0.00969 0.00000 0.00045 0.00044 -2.77451 D14 -1.80999 -0.00584 0.00000 -0.01080 -0.01086 -1.82085 D15 1.29472 -0.00878 0.00000 -0.00425 -0.00435 1.29037 D16 1.80999 0.00584 0.00000 0.01080 0.01086 1.82085 D17 -1.29472 0.00878 0.00000 0.00425 0.00435 -1.29037 D18 -0.40352 0.00675 0.00000 0.00610 0.00607 -0.39746 D19 2.77495 0.00969 0.00000 -0.00045 -0.00044 2.77451 D20 -3.13891 -0.00084 0.00000 0.02812 0.02801 -3.11090 D21 0.03957 0.00210 0.00000 0.02157 0.02150 0.06107 D22 -2.91008 -0.00679 0.00000 -0.00648 -0.00659 -2.91668 D23 -0.02421 -0.00210 0.00000 -0.04065 -0.04061 -0.06482 D24 0.26848 -0.00385 0.00000 -0.01302 -0.01309 0.25539 D25 -3.12882 0.00085 0.00000 -0.04719 -0.04711 3.10725 D26 0.02421 0.00210 0.00000 0.04065 0.04061 0.06482 D27 2.91008 0.00679 0.00000 0.00648 0.00659 2.91668 D28 3.12882 -0.00085 0.00000 0.04719 0.04711 -3.10725 D29 -0.26848 0.00385 0.00000 0.01302 0.01309 -0.25539 D30 1.12745 -0.00139 0.00000 -0.03396 -0.03409 1.09335 D31 -1.97717 0.00155 0.00000 -0.04051 -0.04060 -2.01777 D32 -1.12745 0.00139 0.00000 0.03396 0.03409 -1.09335 D33 1.97717 -0.00155 0.00000 0.04051 0.04060 2.01777 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.59466 -0.00596 0.00000 0.05124 0.05154 1.64619 D36 -0.84581 -0.00582 0.00000 -0.01529 -0.01531 -0.86112 D37 0.84581 0.00582 0.00000 0.01529 0.01531 0.86112 D38 -0.70113 -0.00014 0.00000 0.06653 0.06685 -0.63427 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.59466 0.00596 0.00000 -0.05124 -0.05154 -1.64619 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.70113 0.00014 0.00000 -0.06653 -0.06685 0.63427 Item Value Threshold Converged? Maximum Force 0.031930 0.000450 NO RMS Force 0.006177 0.000300 NO Maximum Displacement 0.104427 0.001800 NO RMS Displacement 0.035595 0.001200 NO Predicted change in Energy=-1.003699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027708 0.193920 0.049112 2 1 0 1.097041 -0.051472 1.093371 3 1 0 1.980863 0.274125 -0.443189 4 6 0 -1.705586 -1.492047 -0.565143 5 1 0 -2.658740 -1.572251 -0.072841 6 1 0 -1.774918 -1.246654 -1.609402 7 6 0 -0.622857 -2.140373 0.015742 8 1 0 -0.687528 -2.355129 1.068664 9 6 0 -0.055021 0.842247 -0.531773 10 1 0 0.009650 1.057003 -1.584695 11 6 0 -1.209421 1.199841 0.115934 12 1 0 -1.390076 1.070361 1.166409 13 1 0 -1.864798 1.877550 -0.400250 14 6 0 0.531543 -2.497968 -0.631965 15 1 0 1.186920 -3.175676 -0.115780 16 1 0 0.712198 -2.368487 -1.682440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074943 0.000000 3 H 1.075777 1.802269 0.000000 4 C 3.269662 3.560988 4.089516 0.000000 5 H 4.089516 4.216481 5.007213 1.075777 0.000000 6 H 3.560988 4.120873 4.216481 1.074943 1.802269 7 C 2.859092 2.912531 3.580471 1.389265 2.115522 8 H 3.237155 2.914126 4.039677 2.109663 2.408653 9 C 1.389265 2.183363 2.115522 2.859092 3.580471 10 H 2.109663 3.095670 2.408653 3.237155 4.039677 11 C 2.453791 2.800167 3.368602 2.820692 3.133794 12 H 2.803958 2.729394 3.819427 3.108657 3.182554 13 H 3.376852 3.837254 4.166764 3.377383 3.555091 14 C 2.820692 3.046623 3.133794 2.453791 3.368602 15 H 3.377383 3.351235 3.555091 3.376852 4.166764 16 H 3.108657 3.636178 3.182554 2.803958 3.819427 6 7 8 9 10 6 H 0.000000 7 C 2.183363 0.000000 8 H 3.095670 1.076543 0.000000 9 C 2.912531 3.085164 3.631071 0.000000 10 H 2.914126 3.631071 4.378243 1.076543 0.000000 11 C 3.046623 3.392806 3.717241 1.371144 2.097302 12 H 3.636178 3.495922 3.498158 2.172149 3.086743 13 H 3.351235 4.226012 4.632413 2.089125 2.364268 14 C 2.800167 1.371144 2.097302 3.392806 3.717241 15 H 3.837254 2.089125 2.364268 4.226012 4.632413 16 H 2.729394 2.172149 3.086743 3.495922 3.498158 11 12 13 14 15 11 C 0.000000 12 H 1.073731 0.000000 13 H 1.074828 1.825195 0.000000 14 C 4.155009 4.433930 4.994126 0.000000 15 H 4.994126 5.129693 5.910076 1.074828 0.000000 16 H 4.433930 4.935703 5.129693 1.073731 1.825195 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366647 0.842984 0.307127 2 1 0 1.435979 0.597591 1.351387 3 1 0 2.319802 0.923188 -0.185174 4 6 0 -1.366647 -0.842984 -0.307127 5 1 0 -2.319802 -0.923188 0.185174 6 1 0 -1.435979 -0.597591 -1.351387 7 6 0 -0.283918 -1.491310 0.273758 8 1 0 -0.348589 -1.706066 1.326679 9 6 0 0.283918 1.491310 -0.273758 10 1 0 0.348589 1.706066 -1.326679 11 6 0 -0.870482 1.848904 0.373949 12 1 0 -1.051137 1.719424 1.424424 13 1 0 -1.525859 2.526613 -0.142235 14 6 0 0.870482 -1.848904 -0.373949 15 1 0 1.525859 -2.526613 0.142235 16 1 0 1.051137 -1.719424 -1.424424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8362615 2.5432585 1.8862971 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2305577125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.543407093 A.U. after 10 cycles Convg = 0.9718D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009309952 -0.000374380 -0.013357658 2 1 -0.007290627 0.002938330 -0.001672171 3 1 -0.001653805 -0.007431855 -0.002277283 4 6 -0.009309952 0.000374380 0.013357658 5 1 0.001653805 0.007431855 0.002277283 6 1 0.007290627 -0.002938330 0.001672171 7 6 -0.019988857 0.004529017 -0.019410983 8 1 -0.001960919 -0.004977821 -0.002240115 9 6 0.019988857 -0.004529017 0.019410983 10 1 0.001960919 0.004977821 0.002240115 11 6 -0.003159232 -0.020073236 -0.014598086 12 1 0.005818899 -0.001953610 -0.001964592 13 1 -0.008331237 -0.007726966 0.001044319 14 6 0.003159232 0.020073236 0.014598086 15 1 0.008331237 0.007726966 -0.001044319 16 1 -0.005818899 0.001953610 0.001964592 ------------------------------------------------------------------- Cartesian Forces: Max 0.020073236 RMS 0.009177044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033166571 RMS 0.006145439 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Eigenvalues --- -0.00245 0.00502 0.01064 0.01953 0.01987 Eigenvalues --- 0.02215 0.02398 0.02415 0.02832 0.02862 Eigenvalues --- 0.03016 0.03049 0.03816 0.03877 0.06460 Eigenvalues --- 0.07151 0.08998 0.10067 0.10451 0.10991 Eigenvalues --- 0.11576 0.12207 0.13479 0.13904 0.15992 Eigenvalues --- 0.16006 0.17178 0.22163 0.36025 0.36028 Eigenvalues --- 0.36028 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36178 0.36367 0.36439 0.44624 0.47519 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00163 -0.00207 0.27435 -0.00553 -0.00207 R6 R7 R8 R9 R10 1 0.00163 -0.00553 -0.00071 0.00394 -0.00071 R11 R12 R13 R14 R15 1 0.00394 -0.00027 -0.00113 -0.00113 -0.00027 R16 A1 A2 A3 A4 1 0.80106 0.00358 -0.03695 0.00022 -0.06227 A5 A6 A7 A8 A9 1 0.02261 0.05463 -0.06227 -0.03695 0.05463 A10 A11 A12 A13 A14 1 0.00358 0.02261 0.00022 0.00164 0.01411 A15 A16 A17 A18 A19 1 -0.01301 0.00164 0.01411 -0.01301 0.00186 A20 A21 A22 A23 A24 1 -0.00549 0.02140 -0.00549 0.00186 0.02140 A25 A26 A27 A28 A29 1 -0.03301 0.00186 -0.03468 -0.03301 -0.03468 A30 D1 D2 D3 D4 1 0.00186 0.11202 0.00000 0.00865 0.00000 D5 D6 D7 D8 D9 1 -0.11202 -0.10337 0.10337 -0.00865 0.00000 D10 D11 D12 D13 D14 1 0.06048 0.17054 -0.01395 0.09610 0.05313 D15 D16 D17 D18 D19 1 0.16319 -0.05313 -0.16319 0.01395 -0.09610 D20 D21 D22 D23 D24 1 -0.06048 -0.17054 0.05697 0.13361 -0.05366 D25 D26 D27 D28 D29 1 0.02297 -0.13361 -0.05697 -0.02297 0.05366 D30 D31 D32 D33 D34 1 0.09631 -0.01432 -0.09631 0.01432 0.00000 D35 D36 D37 D38 D39 1 0.01315 0.02022 -0.02022 -0.00707 0.00000 D40 D41 D42 1 -0.01315 0.00000 0.00707 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00203 0.00163 -0.03512 -0.00245 2 R2 -0.00223 -0.00207 0.00000 0.00502 3 R3 0.64033 0.27435 0.00000 0.01064 4 R4 -0.03949 -0.00553 0.00000 0.01953 5 R5 -0.00223 -0.00207 -0.01069 0.01987 6 R6 -0.00203 0.00163 -0.00236 0.02215 7 R7 -0.03949 -0.00553 0.01269 0.02398 8 R8 -0.00004 -0.00071 0.00000 0.02415 9 R9 0.03927 0.00394 0.00000 0.02832 10 R10 -0.00004 -0.00071 0.01189 0.02862 11 R11 0.03927 0.00394 0.00126 0.03016 12 R12 0.00087 -0.00027 0.00000 0.03049 13 R13 0.00133 -0.00113 -0.00313 0.03816 14 R14 0.00133 -0.00113 0.00000 0.03877 15 R15 0.00087 -0.00027 0.00000 0.06460 16 R16 -0.64454 0.80106 -0.01107 0.07151 17 A1 0.01238 0.00358 -0.00503 0.08998 18 A2 -0.00914 -0.03695 0.00000 0.10067 19 A3 0.00639 0.00022 0.00000 0.10451 20 A4 0.03534 -0.06227 -0.00761 0.10991 21 A5 0.01035 0.02261 0.00000 0.11576 22 A6 -0.09882 0.05463 -0.00815 0.12207 23 A7 0.03534 -0.06227 -0.01632 0.13479 24 A8 -0.00914 -0.03695 0.00000 0.13904 25 A9 -0.09882 0.05463 0.00000 0.15992 26 A10 0.01238 0.00358 -0.00126 0.16006 27 A11 0.01035 0.02261 0.00000 0.17178 28 A12 0.00639 0.00022 0.02564 0.22163 29 A13 -0.00243 0.00164 -0.00427 0.36025 30 A14 0.01440 0.01411 0.00000 0.36028 31 A15 -0.01204 -0.01301 0.00000 0.36028 32 A16 -0.00243 0.00164 -0.00220 0.36030 33 A17 0.01440 0.01411 0.00047 0.36059 34 A18 -0.01204 -0.01301 0.00000 0.36059 35 A19 -0.00133 0.00186 0.00000 0.36059 36 A20 -0.00443 -0.00549 0.00240 0.36178 37 A21 -0.00830 0.02140 0.00000 0.36367 38 A22 -0.00443 -0.00549 -0.00311 0.36439 39 A23 -0.00133 0.00186 0.00865 0.44624 40 A24 -0.00830 0.02140 0.01858 0.47519 41 A25 0.07179 -0.03301 0.00000 0.49952 42 A26 0.00325 0.00186 0.00000 0.49952 43 A27 -0.02013 -0.03468 0.000001000.00000 44 A28 0.07179 -0.03301 0.000001000.00000 45 A29 -0.02013 -0.03468 0.000001000.00000 46 A30 0.00325 0.00186 0.000001000.00000 47 D1 -0.04586 0.11202 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03830 0.00865 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.04586 -0.11202 0.000001000.00000 52 D6 0.08416 -0.10337 0.000001000.00000 53 D7 -0.08416 0.10337 0.000001000.00000 54 D8 -0.03830 -0.00865 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01403 0.06048 0.000001000.00000 57 D11 0.01063 0.17054 0.000001000.00000 58 D12 -0.06970 -0.01395 0.000001000.00000 59 D13 -0.07310 0.09610 0.000001000.00000 60 D14 -0.08485 0.05313 0.000001000.00000 61 D15 -0.08825 0.16319 0.000001000.00000 62 D16 0.08485 -0.05313 0.000001000.00000 63 D17 0.08825 -0.16319 0.000001000.00000 64 D18 0.06970 0.01395 0.000001000.00000 65 D19 0.07310 -0.09610 0.000001000.00000 66 D20 -0.01403 -0.06048 0.000001000.00000 67 D21 -0.01063 -0.17054 0.000001000.00000 68 D22 0.04631 0.05697 0.000001000.00000 69 D23 -0.01309 0.13361 0.000001000.00000 70 D24 0.04956 -0.05366 0.000001000.00000 71 D25 -0.00984 0.02297 0.000001000.00000 72 D26 0.01309 -0.13361 0.000001000.00000 73 D27 -0.04631 -0.05697 0.000001000.00000 74 D28 0.00984 -0.02297 0.000001000.00000 75 D29 -0.04956 0.05366 0.000001000.00000 76 D30 0.07745 0.09631 0.000001000.00000 77 D31 0.08071 -0.01432 0.000001000.00000 78 D32 -0.07745 -0.09631 0.000001000.00000 79 D33 -0.08071 0.01432 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09384 0.01315 0.000001000.00000 82 D36 -0.04776 0.02022 0.000001000.00000 83 D37 0.04776 -0.02022 0.000001000.00000 84 D38 -0.04608 -0.00707 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09384 -0.01315 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04608 0.00707 0.000001000.00000 RFO step: Lambda0=3.391775872D-02 Lambda=-1.81700083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.02930639 RMS(Int)= 0.00057334 Iteration 2 RMS(Cart)= 0.00037098 RMS(Int)= 0.00031962 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03135 -0.00277 0.00000 -0.00111 -0.00111 2.03024 R2 2.03292 -0.00098 0.00000 -0.00231 -0.00231 2.03062 R3 6.17877 -0.00435 0.00000 0.11916 0.11921 6.29797 R4 2.62533 -0.00429 0.00000 -0.00560 -0.00580 2.61953 R5 2.03292 -0.00098 0.00000 -0.00231 -0.00231 2.03062 R6 2.03135 -0.00277 0.00000 -0.00111 -0.00111 2.03024 R7 2.62533 -0.00429 0.00000 -0.00560 -0.00580 2.61953 R8 2.03437 -0.00108 0.00000 -0.00028 -0.00028 2.03409 R9 2.59109 0.01323 0.00000 0.00723 0.00703 2.59812 R10 2.03437 -0.00108 0.00000 -0.00028 -0.00028 2.03409 R11 2.59109 0.01323 0.00000 0.00723 0.00703 2.59812 R12 2.02906 -0.00267 0.00000 -0.00152 -0.00152 2.02754 R13 2.03113 -0.00029 0.00000 -0.00149 -0.00149 2.02964 R14 2.03113 -0.00029 0.00000 -0.00149 -0.00149 2.02964 R15 2.02906 -0.00267 0.00000 -0.00152 -0.00152 2.02754 R16 7.85183 -0.03317 0.00000 0.17408 0.17430 8.02613 A1 1.98716 0.00272 0.00000 0.00711 0.00569 1.99285 A2 1.68978 -0.00457 0.00000 -0.02556 -0.02607 1.66371 A3 2.16879 -0.00642 0.00000 -0.01029 -0.01068 2.15811 A4 2.33664 0.00327 0.00000 -0.02691 -0.02720 2.30943 A5 2.05373 0.00612 0.00000 0.02506 0.02540 2.07913 A6 1.05937 -0.00729 0.00000 0.00456 0.00466 1.06403 A7 2.33664 0.00327 0.00000 -0.02691 -0.02720 2.30943 A8 1.68978 -0.00457 0.00000 -0.02556 -0.02607 1.66371 A9 1.05937 -0.00729 0.00000 0.00456 0.00466 1.06403 A10 1.98716 0.00272 0.00000 0.00711 0.00569 1.99285 A11 2.05373 0.00612 0.00000 0.02506 0.02540 2.07913 A12 2.16879 -0.00642 0.00000 -0.01029 -0.01068 2.15811 A13 2.04342 -0.00554 0.00000 -0.00527 -0.00535 2.03807 A14 2.18995 0.01183 0.00000 0.01712 0.01680 2.20676 A15 2.04943 -0.00637 0.00000 -0.01100 -0.01108 2.03835 A16 2.04342 -0.00554 0.00000 -0.00527 -0.00535 2.03807 A17 2.18995 0.01183 0.00000 0.01712 0.01680 2.20676 A18 2.04943 -0.00637 0.00000 -0.01100 -0.01108 2.03835 A19 2.18017 -0.00617 0.00000 -0.01176 -0.01197 2.16821 A20 2.03862 0.00511 0.00000 0.01196 0.01194 2.05056 A21 2.03006 0.00209 0.00000 0.01077 0.01022 2.04028 A22 2.03862 0.00511 0.00000 0.01196 0.01194 2.05056 A23 2.18017 -0.00617 0.00000 -0.01176 -0.01197 2.16821 A24 2.03006 0.00209 0.00000 0.01077 0.01022 2.04028 A25 0.83672 -0.00310 0.00000 -0.00752 -0.00744 0.82928 A26 1.71053 -0.00217 0.00000 -0.00871 -0.00896 1.70157 A27 2.38940 -0.00129 0.00000 -0.02228 -0.02229 2.36711 A28 0.83672 -0.00310 0.00000 -0.00752 -0.00744 0.82928 A29 2.38940 -0.00129 0.00000 -0.02228 -0.02229 2.36711 A30 1.71053 -0.00217 0.00000 -0.00871 -0.00896 1.70157 D1 0.82296 -0.00168 0.00000 0.05235 0.05168 0.87464 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -0.94826 -0.00291 0.00000 0.00221 0.00210 -0.94616 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.82296 0.00168 0.00000 -0.05235 -0.05168 -0.87464 D6 1.37037 -0.00123 0.00000 -0.05014 -0.04958 1.32079 D7 -1.37037 0.00123 0.00000 0.05014 0.04958 -1.32079 D8 0.94826 0.00291 0.00000 -0.00221 -0.00210 0.94616 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.11090 0.00134 0.00000 0.02670 0.02690 3.13780 D11 -0.06107 -0.00207 0.00000 0.06107 0.06124 0.00018 D12 0.39746 -0.00620 0.00000 -0.03627 -0.03651 0.36095 D13 -2.77451 -0.00961 0.00000 -0.00190 -0.00216 -2.77668 D14 -1.82085 -0.00645 0.00000 0.00185 0.00179 -1.81906 D15 1.29037 -0.00986 0.00000 0.03623 0.03613 1.32649 D16 1.82085 0.00645 0.00000 -0.00185 -0.00179 1.81906 D17 -1.29037 0.00986 0.00000 -0.03623 -0.03613 -1.32649 D18 -0.39746 0.00620 0.00000 0.03627 0.03651 -0.36095 D19 2.77451 0.00961 0.00000 0.00190 0.00216 2.77668 D20 -3.11090 -0.00134 0.00000 -0.02670 -0.02690 -3.13780 D21 0.06107 0.00207 0.00000 -0.06107 -0.06124 -0.00018 D22 -2.91668 -0.00647 0.00000 -0.00569 -0.00596 -2.92263 D23 -0.06482 -0.00170 0.00000 0.04165 0.04164 -0.02318 D24 0.25539 -0.00306 0.00000 -0.04026 -0.04040 0.21499 D25 3.10725 0.00170 0.00000 0.00708 0.00720 3.11445 D26 0.06482 0.00170 0.00000 -0.04165 -0.04164 0.02318 D27 2.91668 0.00647 0.00000 0.00569 0.00596 2.92263 D28 -3.10725 -0.00170 0.00000 -0.00708 -0.00720 -3.11445 D29 -0.25539 0.00306 0.00000 0.04026 0.04040 -0.21499 D30 1.09335 -0.00118 0.00000 0.03266 0.03264 1.12600 D31 -2.01777 0.00222 0.00000 -0.00191 -0.00179 -2.01956 D32 -1.09335 0.00118 0.00000 -0.03266 -0.03264 -1.12600 D33 2.01777 -0.00222 0.00000 0.00191 0.00179 2.01956 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 1.64619 -0.00676 0.00000 -0.03449 -0.03428 1.61192 D36 -0.86112 -0.00493 0.00000 -0.00355 -0.00355 -0.86468 D37 0.86112 0.00493 0.00000 0.00355 0.00355 0.86468 D38 -0.63427 -0.00183 0.00000 -0.03094 -0.03072 -0.66500 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.64619 0.00676 0.00000 0.03449 0.03428 -1.61192 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.63427 0.00183 0.00000 0.03094 0.03072 0.66500 Item Value Threshold Converged? Maximum Force 0.033167 0.000450 NO RMS Force 0.006145 0.000300 NO Maximum Displacement 0.096229 0.001800 NO RMS Displacement 0.029270 0.001200 NO Predicted change in Energy= 4.661079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037912 0.236532 0.053107 2 1 0 1.094364 -0.028869 1.092634 3 1 0 1.991119 0.289171 -0.440141 4 6 0 -1.715789 -1.534659 -0.569138 5 1 0 -2.668997 -1.587298 -0.075889 6 1 0 -1.772242 -1.269257 -1.608665 7 6 0 -0.623777 -2.167743 0.003790 8 1 0 -0.686587 -2.385451 1.056064 9 6 0 -0.054101 0.869617 -0.519821 10 1 0 0.008709 1.087325 -1.572095 11 6 0 -1.207534 1.250764 0.124053 12 1 0 -1.386343 1.114419 1.173151 13 1 0 -1.873594 1.909922 -0.400763 14 6 0 0.529657 -2.548890 -0.640083 15 1 0 1.195717 -3.208048 -0.115267 16 1 0 0.708465 -2.412545 -1.689182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074356 0.000000 3 H 1.074556 1.804085 0.000000 4 C 3.332743 3.595254 4.133300 0.000000 5 H 4.133300 4.237574 5.036913 1.074556 0.000000 6 H 3.595254 4.129529 4.237574 1.074356 1.804085 7 C 2.923043 2.951673 3.615409 1.386194 2.127485 8 H 3.294634 2.954083 4.069686 2.103423 2.418329 9 C 1.386194 2.173997 2.127485 2.923043 3.615409 10 H 2.103423 3.086311 2.418329 3.294634 4.069686 11 C 2.464899 2.806126 3.387382 2.915032 3.198506 12 H 2.811084 2.732672 3.832883 3.187745 3.241076 13 H 3.388672 3.846807 4.190989 3.452302 3.601215 14 C 2.915032 3.109937 3.198506 2.464899 3.387382 15 H 3.452302 3.402423 3.601215 3.388672 4.190989 16 H 3.187745 3.683657 3.241076 2.811084 3.832883 6 7 8 9 10 6 H 0.000000 7 C 2.173997 0.000000 8 H 3.086311 1.076393 0.000000 9 C 2.951673 3.134367 3.671365 0.000000 10 H 2.954083 3.671365 4.410309 1.076393 0.000000 11 C 3.109937 3.470076 3.789735 1.374866 2.093532 12 H 3.683657 3.566721 3.571058 2.168168 3.079493 13 H 3.402423 4.284047 4.688450 2.099277 2.364688 14 C 2.806126 1.374866 2.093532 3.470076 3.789735 15 H 3.846807 2.099277 2.364688 4.284047 4.688450 16 H 2.732672 2.168168 3.079493 3.566721 3.571058 11 12 13 14 15 11 C 0.000000 12 H 1.072926 0.000000 13 H 1.074038 1.829602 0.000000 14 C 4.247246 4.514278 5.070887 0.000000 15 H 5.070887 5.197189 5.974596 1.074038 0.000000 16 H 4.514278 5.002064 5.197189 1.072926 1.829602 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376850 0.885596 0.311123 2 1 0 1.433303 0.620194 1.350650 3 1 0 2.330058 0.938234 -0.182126 4 6 0 -1.376850 -0.885596 -0.311123 5 1 0 -2.330058 -0.938234 0.182126 6 1 0 -1.433303 -0.620194 -1.350650 7 6 0 -0.284838 -1.518680 0.261806 8 1 0 -0.347648 -1.736388 1.314079 9 6 0 0.284838 1.518680 -0.261806 10 1 0 0.347648 1.736388 -1.314079 11 6 0 -0.868596 1.899827 0.382068 12 1 0 -1.047404 1.763482 1.431166 13 1 0 -1.534655 2.558985 -0.142748 14 6 0 0.868596 -1.899827 -0.382068 15 1 0 1.534655 -2.558985 0.142748 16 1 0 1.047404 -1.763482 -1.431166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8077373 2.4305694 1.8169139 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3638805799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.538671904 A.U. after 10 cycles Convg = 0.6980D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005722303 -0.004391293 -0.008580907 2 1 -0.005768724 0.003363456 -0.000959860 3 1 -0.002415080 -0.005790743 -0.003175046 4 6 -0.005722303 0.004391293 0.008580907 5 1 0.002415080 0.005790743 0.003175046 6 1 0.005768724 -0.003363456 0.000959860 7 6 -0.016685983 -0.000785137 -0.014680237 8 1 -0.001882672 -0.004423259 -0.001475068 9 6 0.016685983 0.000785137 0.014680237 10 1 0.001882672 0.004423259 0.001475068 11 6 0.000563986 -0.024658212 -0.013729460 12 1 0.004678103 -0.000866072 -0.001189880 13 1 -0.006835048 -0.006708820 0.001176150 14 6 -0.000563986 0.024658212 0.013729460 15 1 0.006835048 0.006708820 -0.001176150 16 1 -0.004678103 0.000866072 0.001189880 ------------------------------------------------------------------- Cartesian Forces: Max 0.024658212 RMS 0.008302750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032556189 RMS 0.005246620 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.00083 0.00493 0.01091 0.02037 0.02050 Eigenvalues --- 0.02197 0.02393 0.02414 0.02888 0.02999 Eigenvalues --- 0.03033 0.03088 0.03863 0.03947 0.06312 Eigenvalues --- 0.07044 0.08746 0.09898 0.10237 0.10993 Eigenvalues --- 0.11669 0.12229 0.13559 0.13951 0.16000 Eigenvalues --- 0.16012 0.17205 0.22270 0.36023 0.36028 Eigenvalues --- 0.36028 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36178 0.36367 0.36441 0.44872 0.47608 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00163 -0.00447 0.26750 -0.00808 -0.00447 R6 R7 R8 R9 R10 1 0.00163 -0.00808 0.00249 -0.00090 0.00249 R11 R12 R13 R14 R15 1 -0.00090 0.00096 -0.00337 -0.00337 0.00096 R16 A1 A2 A3 A4 1 0.80044 0.01624 -0.04064 -0.00535 -0.08373 A5 A6 A7 A8 A9 1 0.01652 0.05605 -0.08373 -0.04064 0.05605 A10 A11 A12 A13 A14 1 0.01624 0.01652 -0.00535 0.00389 0.00147 A15 A16 A17 A18 A19 1 -0.00569 0.00389 0.00147 -0.00569 -0.00077 A20 A21 A22 A23 A24 1 -0.00388 0.02286 -0.00388 -0.00077 0.02286 A25 A26 A27 A28 A29 1 -0.03347 0.00182 -0.04663 -0.03347 -0.04663 A30 D1 D2 D3 D4 1 0.00182 0.09906 0.00000 0.00278 0.00000 D5 D6 D7 D8 D9 1 -0.09906 -0.09628 0.09628 -0.00278 0.00000 D10 D11 D12 D13 D14 1 0.07138 0.17442 -0.02299 0.08005 0.06424 D15 D16 D17 D18 D19 1 0.16728 -0.06424 -0.16728 0.02299 -0.08005 D20 D21 D22 D23 D24 1 -0.07138 -0.17442 0.03847 0.13141 -0.06457 D25 D26 D27 D28 D29 1 0.02837 -0.13141 -0.03847 -0.02837 0.06457 D30 D31 D32 D33 D34 1 0.09696 -0.00607 -0.09696 0.00607 0.00000 D35 D36 D37 D38 D39 1 -0.00254 0.01722 -0.01722 -0.01976 0.00000 D40 D41 D42 1 0.00254 0.00000 0.01976 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00212 0.00163 -0.03444 -0.00083 2 R2 -0.00238 -0.00447 0.00000 0.00493 3 R3 0.64800 0.26750 0.00000 0.01091 4 R4 -0.03988 -0.00808 0.00000 0.02037 5 R5 -0.00238 -0.00447 0.01034 0.02050 6 R6 -0.00212 0.00163 -0.00471 0.02197 7 R7 -0.03988 -0.00808 0.01073 0.02393 8 R8 -0.00006 0.00249 0.00000 0.02414 9 R9 0.03995 -0.00090 0.00951 0.02888 10 R10 -0.00006 0.00249 0.00000 0.02999 11 R11 0.03995 -0.00090 -0.00422 0.03033 12 R12 0.00077 0.00096 0.00000 0.03088 13 R13 0.00123 -0.00337 -0.00323 0.03863 14 R14 0.00123 -0.00337 0.00000 0.03947 15 R15 0.00077 0.00096 0.00000 0.06312 16 R16 -0.63540 0.80044 -0.00999 0.07044 17 A1 0.01334 0.01624 -0.00554 0.08746 18 A2 -0.00984 -0.04064 0.00000 0.09898 19 A3 0.00372 -0.00535 0.00000 0.10237 20 A4 0.03649 -0.08373 -0.00624 0.10993 21 A5 0.00881 0.01652 0.00000 0.11669 22 A6 -0.10068 0.05605 -0.00687 0.12229 23 A7 0.03649 -0.08373 -0.01144 0.13559 24 A8 -0.00984 -0.04064 0.00000 0.13951 25 A9 -0.10068 0.05605 0.00000 0.16000 26 A10 0.01334 0.01624 -0.00075 0.16012 27 A11 0.00881 0.01652 0.00000 0.17205 28 A12 0.00372 -0.00535 0.01723 0.22270 29 A13 -0.00214 0.00389 -0.00371 0.36023 30 A14 0.01607 0.00147 0.00000 0.36028 31 A15 -0.01392 -0.00569 0.00000 0.36028 32 A16 -0.00214 0.00389 -0.00079 0.36029 33 A17 0.01607 0.00147 0.00035 0.36059 34 A18 -0.01392 -0.00569 0.00000 0.36059 35 A19 -0.00115 -0.00077 0.00000 0.36059 36 A20 -0.00206 -0.00388 0.00148 0.36178 37 A21 -0.00802 0.02286 0.00000 0.36367 38 A22 -0.00206 -0.00388 -0.00160 0.36441 39 A23 -0.00115 -0.00077 0.00586 0.44872 40 A24 -0.00802 0.02286 0.01322 0.47608 41 A25 0.07292 -0.03347 0.00000 0.49952 42 A26 0.00243 0.00182 0.00000 0.49952 43 A27 -0.02294 -0.04663 0.000001000.00000 44 A28 0.07292 -0.03347 0.000001000.00000 45 A29 -0.02294 -0.04663 0.000001000.00000 46 A30 0.00243 0.00182 0.000001000.00000 47 D1 -0.04131 0.09906 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03918 0.00278 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.04131 -0.09906 0.000001000.00000 52 D6 0.08049 -0.09628 0.000001000.00000 53 D7 -0.08049 0.09628 0.000001000.00000 54 D8 -0.03918 -0.00278 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01523 0.07138 0.000001000.00000 57 D11 0.01408 0.17442 0.000001000.00000 58 D12 -0.07327 -0.02299 0.000001000.00000 59 D13 -0.07442 0.08005 0.000001000.00000 60 D14 -0.08440 0.06424 0.000001000.00000 61 D15 -0.08555 0.16728 0.000001000.00000 62 D16 0.08440 -0.06424 0.000001000.00000 63 D17 0.08555 -0.16728 0.000001000.00000 64 D18 0.07327 0.02299 0.000001000.00000 65 D19 0.07442 -0.08005 0.000001000.00000 66 D20 -0.01523 -0.07138 0.000001000.00000 67 D21 -0.01408 -0.17442 0.000001000.00000 68 D22 0.04619 0.03847 0.000001000.00000 69 D23 -0.01032 0.13141 0.000001000.00000 70 D24 0.04737 -0.06457 0.000001000.00000 71 D25 -0.00914 0.02837 0.000001000.00000 72 D26 0.01032 -0.13141 0.000001000.00000 73 D27 -0.04619 -0.03847 0.000001000.00000 74 D28 0.00914 -0.02837 0.000001000.00000 75 D29 -0.04737 0.06457 0.000001000.00000 76 D30 0.07984 0.09696 0.000001000.00000 77 D31 0.08102 -0.00607 0.000001000.00000 78 D32 -0.07984 -0.09696 0.000001000.00000 79 D33 -0.08102 0.00607 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09579 -0.00254 0.000001000.00000 82 D36 -0.04871 0.01722 0.000001000.00000 83 D37 0.04871 -0.01722 0.000001000.00000 84 D38 -0.04708 -0.01976 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09579 0.00254 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04708 0.01976 0.000001000.00000 RFO step: Lambda0=3.402538967D-02 Lambda=-1.41734230D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.02977977 RMS(Int)= 0.00067555 Iteration 2 RMS(Cart)= 0.00043925 RMS(Int)= 0.00037966 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00037966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03024 -0.00206 0.00000 -0.00065 -0.00065 2.02959 R2 2.03062 -0.00097 0.00000 -0.00302 -0.00302 2.02759 R3 6.29797 -0.00524 0.00000 0.11269 0.11288 6.41085 R4 2.61953 -0.00321 0.00000 -0.00565 -0.00598 2.61354 R5 2.03062 -0.00097 0.00000 -0.00302 -0.00302 2.02759 R6 2.03024 -0.00206 0.00000 -0.00065 -0.00065 2.02959 R7 2.61953 -0.00321 0.00000 -0.00565 -0.00598 2.61354 R8 2.03409 -0.00044 0.00000 0.00117 0.00117 2.03526 R9 2.59812 0.00930 0.00000 0.00336 0.00307 2.60119 R10 2.03409 -0.00044 0.00000 0.00117 0.00117 2.03526 R11 2.59812 0.00930 0.00000 0.00336 0.00307 2.60119 R12 2.02754 -0.00183 0.00000 -0.00055 -0.00055 2.02699 R13 2.02964 -0.00045 0.00000 -0.00229 -0.00229 2.02735 R14 2.02964 -0.00045 0.00000 -0.00229 -0.00229 2.02735 R15 2.02754 -0.00183 0.00000 -0.00055 -0.00055 2.02699 R16 8.02613 -0.03256 0.00000 0.17468 0.17492 8.20106 A1 1.99285 0.00269 0.00000 0.01137 0.00980 2.00265 A2 1.66371 -0.00340 0.00000 -0.02444 -0.02494 1.63878 A3 2.15811 -0.00507 0.00000 -0.01042 -0.01083 2.14728 A4 2.30943 0.00218 0.00000 -0.03610 -0.03628 2.27315 A5 2.07913 0.00398 0.00000 0.01858 0.01894 2.09807 A6 1.06403 -0.00565 0.00000 0.00663 0.00664 1.07067 A7 2.30943 0.00218 0.00000 -0.03610 -0.03628 2.27315 A8 1.66371 -0.00340 0.00000 -0.02444 -0.02494 1.63878 A9 1.06403 -0.00565 0.00000 0.00663 0.00664 1.07067 A10 1.99285 0.00269 0.00000 0.01137 0.00980 2.00265 A11 2.07913 0.00398 0.00000 0.01858 0.01894 2.09807 A12 2.15811 -0.00507 0.00000 -0.01042 -0.01083 2.14728 A13 2.03807 -0.00395 0.00000 -0.00265 -0.00267 2.03540 A14 2.20676 0.00819 0.00000 0.00836 0.00803 2.21479 A15 2.03835 -0.00423 0.00000 -0.00581 -0.00582 2.03253 A16 2.03807 -0.00395 0.00000 -0.00265 -0.00267 2.03540 A17 2.20676 0.00819 0.00000 0.00836 0.00803 2.21479 A18 2.03835 -0.00423 0.00000 -0.00581 -0.00582 2.03253 A19 2.16821 -0.00467 0.00000 -0.01070 -0.01101 2.15719 A20 2.05056 0.00366 0.00000 0.01222 0.01230 2.06286 A21 2.04028 0.00160 0.00000 0.00912 0.00827 2.04855 A22 2.05056 0.00366 0.00000 0.01222 0.01230 2.06286 A23 2.16821 -0.00467 0.00000 -0.01070 -0.01101 2.15719 A24 2.04028 0.00160 0.00000 0.00912 0.00827 2.04855 A25 0.82928 -0.00148 0.00000 -0.00642 -0.00649 0.82279 A26 1.70157 -0.00187 0.00000 -0.00781 -0.00812 1.69344 A27 2.36711 -0.00118 0.00000 -0.02782 -0.02779 2.33931 A28 0.82928 -0.00148 0.00000 -0.00642 -0.00649 0.82279 A29 2.36711 -0.00118 0.00000 -0.02782 -0.02779 2.33931 A30 1.70157 -0.00187 0.00000 -0.00781 -0.00812 1.69344 D1 0.87464 -0.00197 0.00000 0.04440 0.04359 0.91823 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.94616 -0.00227 0.00000 0.00090 0.00072 -0.94544 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.87464 0.00197 0.00000 -0.04440 -0.04359 -0.91823 D6 1.32079 -0.00030 0.00000 -0.04350 -0.04287 1.27792 D7 -1.32079 0.00030 0.00000 0.04350 0.04287 -1.27792 D8 0.94616 0.00227 0.00000 -0.00090 -0.00072 0.94544 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.13780 0.00065 0.00000 0.03031 0.03059 -3.11479 D11 0.00018 -0.00271 0.00000 0.06053 0.06069 0.06087 D12 0.36095 -0.00528 0.00000 -0.03702 -0.03726 0.32369 D13 -2.77668 -0.00864 0.00000 -0.00680 -0.00716 -2.78384 D14 -1.81906 -0.00506 0.00000 0.00901 0.00899 -1.81008 D15 1.32649 -0.00841 0.00000 0.03923 0.03909 1.36558 D16 1.81906 0.00506 0.00000 -0.00901 -0.00899 1.81008 D17 -1.32649 0.00841 0.00000 -0.03923 -0.03909 -1.36558 D18 -0.36095 0.00528 0.00000 0.03702 0.03726 -0.32369 D19 2.77668 0.00864 0.00000 0.00680 0.00716 2.78384 D20 -3.13780 -0.00065 0.00000 -0.03031 -0.03059 3.11479 D21 -0.00018 0.00271 0.00000 -0.06053 -0.06069 -0.06087 D22 -2.92263 -0.00566 0.00000 -0.01417 -0.01460 -2.93723 D23 -0.02318 -0.00244 0.00000 0.03980 0.03983 0.01666 D24 0.21499 -0.00230 0.00000 -0.04438 -0.04465 0.17034 D25 3.11445 0.00092 0.00000 0.00959 0.00978 3.12423 D26 0.02318 0.00244 0.00000 -0.03980 -0.03983 -0.01666 D27 2.92263 0.00566 0.00000 0.01417 0.01460 2.93723 D28 -3.11445 -0.00092 0.00000 -0.00959 -0.00978 -3.12423 D29 -0.21499 0.00230 0.00000 0.04438 0.04465 -0.17034 D30 1.12600 -0.00138 0.00000 0.03246 0.03234 1.15833 D31 -2.01956 0.00198 0.00000 0.00225 0.00229 -2.01728 D32 -1.12600 0.00138 0.00000 -0.03246 -0.03234 -1.15833 D33 2.01956 -0.00198 0.00000 -0.00225 -0.00229 2.01728 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 1.61192 -0.00585 0.00000 -0.04090 -0.04051 1.57141 D36 -0.86468 -0.00399 0.00000 -0.00347 -0.00350 -0.86818 D37 0.86468 0.00399 0.00000 0.00347 0.00350 0.86818 D38 -0.66500 -0.00186 0.00000 -0.03742 -0.03701 -0.70201 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.61192 0.00585 0.00000 0.04090 0.04051 -1.57141 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.66500 0.00186 0.00000 0.03742 0.03701 0.70201 Item Value Threshold Converged? Maximum Force 0.032556 0.000450 NO RMS Force 0.005247 0.000300 NO Maximum Displacement 0.099017 0.001800 NO RMS Displacement 0.029722 0.001200 NO Predicted change in Energy= 5.648243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043947 0.279915 0.061121 2 1 0 1.084250 -0.002569 1.096536 3 1 0 1.994597 0.301155 -0.435918 4 6 0 -1.721825 -1.578041 -0.577152 5 1 0 -2.672474 -1.599281 -0.080113 6 1 0 -1.762128 -1.295557 -1.612567 7 6 0 -0.624317 -2.196789 -0.006720 8 1 0 -0.684931 -2.411611 1.046907 9 6 0 -0.053561 0.898663 -0.509311 10 1 0 0.007053 1.113484 -1.562938 11 6 0 -1.201295 1.303161 0.133972 12 1 0 -1.375127 1.161613 1.182921 13 1 0 -1.883819 1.937316 -0.397975 14 6 0 0.523418 -2.601287 -0.650003 15 1 0 1.205941 -3.235443 -0.118056 16 1 0 0.697250 -2.459739 -1.698952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074014 0.000000 3 H 1.072955 1.808147 0.000000 4 C 3.392475 3.627313 4.166907 0.000000 5 H 4.166907 4.248172 5.051713 1.072955 0.000000 6 H 3.627313 4.136777 4.248172 1.074014 1.808147 7 C 2.986933 2.991819 3.644536 1.383028 2.134796 8 H 3.347402 2.989305 4.091177 2.099418 2.424950 9 C 1.383028 2.164620 2.134796 2.986933 3.644536 10 H 2.099418 3.078755 2.424950 3.347402 4.091177 11 C 2.468492 2.802709 3.397428 3.012968 3.261038 12 H 2.808513 2.722374 3.836152 3.274715 3.301651 13 H 3.395521 3.847876 4.209581 3.523647 3.637380 14 C 3.012968 3.180922 3.261038 2.468492 3.397428 15 H 3.523647 3.455650 3.637380 3.395521 4.209581 16 H 3.274715 3.741952 3.301651 2.808513 3.836152 6 7 8 9 10 6 H 0.000000 7 C 2.164620 0.000000 8 H 3.078755 1.077011 0.000000 9 C 2.991819 3.187505 3.711921 0.000000 10 H 2.989305 3.711921 4.440319 1.077011 0.000000 11 C 3.180922 3.549979 3.860001 1.376490 2.091790 12 H 3.741952 3.641130 3.641812 2.163175 3.074488 13 H 3.455650 4.339385 4.736896 2.107377 2.368804 14 C 2.802709 1.376490 2.091790 3.549979 3.860001 15 H 3.847876 2.107377 2.368804 4.339385 4.736896 16 H 2.722374 2.163175 3.074488 3.641130 3.641812 11 12 13 14 15 11 C 0.000000 12 H 1.072635 0.000000 13 H 1.072828 1.832952 0.000000 14 C 4.339812 4.596031 5.143659 0.000000 15 H 5.143659 5.261991 6.031783 1.072828 0.000000 16 H 4.596031 5.070910 5.261991 1.072635 1.832952 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382886 0.928978 0.319137 2 1 0 1.423189 0.646494 1.354552 3 1 0 2.333535 0.950218 -0.177903 4 6 0 -1.382886 -0.928978 -0.319137 5 1 0 -2.333535 -0.950218 0.177903 6 1 0 -1.423189 -0.646494 -1.354552 7 6 0 -0.285378 -1.547726 0.251295 8 1 0 -0.345992 -1.762548 1.304923 9 6 0 0.285378 1.547726 -0.251295 10 1 0 0.345992 1.762548 -1.304923 11 6 0 -0.862356 1.952224 0.391988 12 1 0 -1.036188 1.810676 1.440936 13 1 0 -1.544880 2.586380 -0.139960 14 6 0 0.862356 -1.952224 -0.391988 15 1 0 1.544880 -2.586380 0.139960 16 1 0 1.036188 -1.810676 -1.440936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8009289 2.3199584 1.7526622 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6761076401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.533051897 A.U. after 10 cycles Convg = 0.6470D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003131082 -0.008111149 -0.005163708 2 1 -0.004007622 0.003906392 -0.000452076 3 1 -0.002332707 -0.004470808 -0.003540685 4 6 -0.003131082 0.008111149 0.005163708 5 1 0.002332707 0.004470808 0.003540685 6 1 0.004007622 -0.003906392 0.000452076 7 6 -0.014584811 -0.005354407 -0.010129816 8 1 -0.001675931 -0.003839932 -0.001420171 9 6 0.014584811 0.005354407 0.010129816 10 1 0.001675931 0.003839932 0.001420171 11 6 0.001592071 -0.028571538 -0.012528511 12 1 0.003810736 0.000275502 -0.000736288 13 1 -0.005579944 -0.005233245 0.001212344 14 6 -0.001592071 0.028571538 0.012528511 15 1 0.005579944 0.005233245 -0.001212344 16 1 -0.003810736 -0.000275502 0.000736288 ------------------------------------------------------------------- Cartesian Forces: Max 0.028571538 RMS 0.008129891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031332248 RMS 0.004658389 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.00142 0.00484 0.01120 0.02080 0.02144 Eigenvalues --- 0.02287 0.02348 0.02415 0.02926 0.03124 Eigenvalues --- 0.03125 0.03183 0.03915 0.04084 0.06178 Eigenvalues --- 0.07090 0.08639 0.09717 0.10078 0.11009 Eigenvalues --- 0.11740 0.12240 0.13636 0.13994 0.15991 Eigenvalues --- 0.16003 0.17209 0.22224 0.36025 0.36028 Eigenvalues --- 0.36028 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36177 0.36367 0.36440 0.45138 0.47660 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00100 -0.00295 0.31727 -0.00421 -0.00295 R6 R7 R8 R9 R10 1 0.00100 -0.00421 0.00084 -0.00009 0.00084 R11 R12 R13 R14 R15 1 -0.00009 0.00093 -0.00191 -0.00191 0.00093 R16 A1 A2 A3 A4 1 0.80457 0.01821 -0.03710 -0.00520 -0.10110 A5 A6 A7 A8 A9 1 0.01217 0.05586 -0.10110 -0.03710 0.05586 A10 A11 A12 A13 A14 1 0.01821 0.01217 -0.00520 0.00216 0.00117 A15 A16 A17 A18 A19 1 -0.00573 0.00216 0.00117 -0.00573 -0.00210 A20 A21 A22 A23 A24 1 -0.00668 0.02125 -0.00668 -0.00210 0.02125 A25 A26 A27 A28 A29 1 -0.02840 0.00817 -0.05234 -0.02840 -0.05234 A30 D1 D2 D3 D4 1 0.00817 0.08817 0.00000 -0.00031 0.00000 D5 D6 D7 D8 D9 1 -0.08817 -0.08848 0.08848 0.00031 0.00000 D10 D11 D12 D13 D14 1 0.07201 0.16044 -0.03484 0.05359 0.06969 D15 D16 D17 D18 D19 1 0.15812 -0.06969 -0.15812 0.03484 -0.05359 D20 D21 D22 D23 D24 1 -0.07201 -0.16044 0.02779 0.10952 -0.06039 D25 D26 D27 D28 D29 1 0.02134 -0.10952 -0.02779 -0.02134 0.06039 D30 D31 D32 D33 D34 1 0.09410 0.00593 -0.09410 -0.00593 0.00000 D35 D36 D37 D38 D39 1 -0.00995 0.00549 -0.00549 -0.01544 0.00000 D40 D41 D42 1 0.00995 0.00000 0.01544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00218 0.00100 -0.03340 -0.00142 2 R2 -0.00259 -0.00295 0.00000 0.00484 3 R3 0.65533 0.31727 0.00000 0.01120 4 R4 -0.04007 -0.00421 0.01002 0.02080 5 R5 -0.00259 -0.00295 0.00000 0.02144 6 R6 -0.00218 0.00100 -0.00261 0.02287 7 R7 -0.04007 -0.00421 0.01085 0.02348 8 R8 0.00001 0.00084 0.00000 0.02415 9 R9 0.04017 -0.00009 -0.00683 0.02926 10 R10 0.00001 0.00084 0.00000 0.03124 11 R11 0.04017 -0.00009 0.00463 0.03125 12 R12 0.00072 0.00093 0.00000 0.03183 13 R13 0.00109 -0.00191 -0.00434 0.03915 14 R14 0.00109 -0.00191 0.00000 0.04084 15 R15 0.00072 0.00093 0.00000 0.06178 16 R16 -0.62525 0.80457 -0.00728 0.07090 17 A1 0.01457 0.01821 -0.00531 0.08639 18 A2 -0.01118 -0.03710 0.00000 0.09717 19 A3 0.00104 -0.00520 0.00000 0.10078 20 A4 0.03726 -0.10110 -0.00503 0.11009 21 A5 0.00647 0.01217 0.00000 0.11740 22 A6 -0.10243 0.05586 -0.00524 0.12240 23 A7 0.03726 -0.10110 -0.00787 0.13636 24 A8 -0.01118 -0.03710 0.00000 0.13994 25 A9 -0.10243 0.05586 0.00000 0.15991 26 A10 0.01457 0.01821 -0.00056 0.16003 27 A11 0.00647 0.01217 0.00000 0.17209 28 A12 0.00104 -0.00520 0.01254 0.22224 29 A13 -0.00177 0.00216 -0.00254 0.36025 30 A14 0.01698 0.00117 0.00000 0.36028 31 A15 -0.01522 -0.00573 0.00000 0.36028 32 A16 -0.00177 0.00216 -0.00068 0.36029 33 A17 0.01698 0.00117 0.00026 0.36059 34 A18 -0.01522 -0.00573 0.00000 0.36059 35 A19 -0.00100 -0.00210 0.00000 0.36059 36 A20 0.00085 -0.00668 0.00130 0.36177 37 A21 -0.00803 0.02125 0.00000 0.36367 38 A22 0.00085 -0.00668 -0.00155 0.36440 39 A23 -0.00100 -0.00210 0.00562 0.45138 40 A24 -0.00803 0.02125 0.00928 0.47660 41 A25 0.07416 -0.02840 0.00000 0.49952 42 A26 0.00186 0.00817 0.00000 0.49952 43 A27 -0.02684 -0.05234 0.000001000.00000 44 A28 0.07416 -0.02840 0.000001000.00000 45 A29 -0.02684 -0.05234 0.000001000.00000 46 A30 0.00186 0.00817 0.000001000.00000 47 D1 -0.03667 0.08817 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.04003 -0.00031 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.03667 -0.08817 0.000001000.00000 52 D6 0.07670 -0.08848 0.000001000.00000 53 D7 -0.07670 0.08848 0.000001000.00000 54 D8 -0.04003 0.00031 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01645 0.07201 0.000001000.00000 57 D11 0.01740 0.16044 0.000001000.00000 58 D12 -0.07697 -0.03484 0.000001000.00000 59 D13 -0.07603 0.05359 0.000001000.00000 60 D14 -0.08432 0.06969 0.000001000.00000 61 D15 -0.08338 0.15812 0.000001000.00000 62 D16 0.08432 -0.06969 0.000001000.00000 63 D17 0.08338 -0.15812 0.000001000.00000 64 D18 0.07697 0.03484 0.000001000.00000 65 D19 0.07603 -0.05359 0.000001000.00000 66 D20 -0.01645 -0.07201 0.000001000.00000 67 D21 -0.01740 -0.16044 0.000001000.00000 68 D22 0.04568 0.02779 0.000001000.00000 69 D23 -0.00730 0.10952 0.000001000.00000 70 D24 0.04497 -0.06039 0.000001000.00000 71 D25 -0.00801 0.02134 0.000001000.00000 72 D26 0.00730 -0.10952 0.000001000.00000 73 D27 -0.04568 -0.02779 0.000001000.00000 74 D28 0.00801 -0.02134 0.000001000.00000 75 D29 -0.04497 0.06039 0.000001000.00000 76 D30 0.08301 0.09410 0.000001000.00000 77 D31 0.08229 0.00593 0.000001000.00000 78 D32 -0.08301 -0.09410 0.000001000.00000 79 D33 -0.08229 -0.00593 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09808 -0.00995 0.000001000.00000 82 D36 -0.04985 0.00549 0.000001000.00000 83 D37 0.04985 -0.00549 0.000001000.00000 84 D38 -0.04824 -0.01544 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09808 0.00995 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04824 0.01544 0.000001000.00000 RFO step: Lambda0=3.269631760D-02 Lambda=-1.14222984D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03314542 RMS(Int)= 0.00066228 Iteration 2 RMS(Cart)= 0.00047941 RMS(Int)= 0.00037320 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00037320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 -0.00161 0.00000 -0.00064 -0.00064 2.02896 R2 2.02759 -0.00052 0.00000 -0.00205 -0.00205 2.02554 R3 6.41085 -0.00534 0.00000 0.14041 0.14061 6.55146 R4 2.61354 -0.00162 0.00000 -0.00297 -0.00333 2.61022 R5 2.02759 -0.00052 0.00000 -0.00205 -0.00205 2.02554 R6 2.02959 -0.00161 0.00000 -0.00064 -0.00064 2.02896 R7 2.61354 -0.00162 0.00000 -0.00297 -0.00333 2.61022 R8 2.03526 -0.00053 0.00000 0.00043 0.00043 2.03569 R9 2.60119 0.00712 0.00000 0.00273 0.00241 2.60360 R10 2.03526 -0.00053 0.00000 0.00043 0.00043 2.03569 R11 2.60119 0.00712 0.00000 0.00273 0.00241 2.60360 R12 2.02699 -0.00137 0.00000 -0.00030 -0.00030 2.02669 R13 2.02735 -0.00014 0.00000 -0.00145 -0.00145 2.02590 R14 2.02735 -0.00014 0.00000 -0.00145 -0.00145 2.02590 R15 2.02699 -0.00137 0.00000 -0.00030 -0.00030 2.02669 R16 8.20106 -0.03133 0.00000 0.17519 0.17546 8.37651 A1 2.00265 0.00218 0.00000 0.01100 0.00943 2.01208 A2 1.63878 -0.00220 0.00000 -0.01984 -0.02026 1.61852 A3 2.14728 -0.00379 0.00000 -0.00855 -0.00896 2.13832 A4 2.27315 0.00182 0.00000 -0.04303 -0.04307 2.23009 A5 2.09807 0.00258 0.00000 0.01360 0.01388 2.11195 A6 1.07067 -0.00475 0.00000 0.00724 0.00712 1.07779 A7 2.27315 0.00182 0.00000 -0.04303 -0.04307 2.23009 A8 1.63878 -0.00220 0.00000 -0.01984 -0.02026 1.61852 A9 1.07067 -0.00475 0.00000 0.00724 0.00712 1.07779 A10 2.00265 0.00218 0.00000 0.01100 0.00943 2.01208 A11 2.09807 0.00258 0.00000 0.01360 0.01388 2.11195 A12 2.14728 -0.00379 0.00000 -0.00855 -0.00896 2.13832 A13 2.03540 -0.00297 0.00000 -0.00252 -0.00248 2.03293 A14 2.21479 0.00610 0.00000 0.00666 0.00639 2.22117 A15 2.03253 -0.00304 0.00000 -0.00474 -0.00469 2.02784 A16 2.03540 -0.00297 0.00000 -0.00252 -0.00248 2.03293 A17 2.21479 0.00610 0.00000 0.00666 0.00639 2.22117 A18 2.03253 -0.00304 0.00000 -0.00474 -0.00469 2.02784 A19 2.15719 -0.00340 0.00000 -0.01007 -0.01029 2.14690 A20 2.06286 0.00268 0.00000 0.00996 0.01021 2.07307 A21 2.04855 0.00098 0.00000 0.00675 0.00604 2.05460 A22 2.06286 0.00268 0.00000 0.00996 0.01021 2.07307 A23 2.15719 -0.00340 0.00000 -0.01007 -0.01029 2.14690 A24 2.04855 0.00098 0.00000 0.00675 0.00604 2.05460 A25 0.82279 -0.00051 0.00000 -0.00212 -0.00225 0.82054 A26 1.69344 -0.00138 0.00000 -0.00330 -0.00351 1.68993 A27 2.33931 -0.00090 0.00000 -0.02977 -0.02974 2.30957 A28 0.82279 -0.00051 0.00000 -0.00212 -0.00225 0.82054 A29 2.33931 -0.00090 0.00000 -0.02977 -0.02974 2.30957 A30 1.69344 -0.00138 0.00000 -0.00330 -0.00351 1.68993 D1 0.91823 -0.00214 0.00000 0.03717 0.03632 0.95456 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.94544 -0.00163 0.00000 0.00005 -0.00017 -0.94561 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.91823 0.00214 0.00000 -0.03717 -0.03632 -0.95456 D6 1.27792 0.00051 0.00000 -0.03712 -0.03649 1.24143 D7 -1.27792 -0.00051 0.00000 0.03712 0.03649 -1.24143 D8 0.94544 0.00163 0.00000 -0.00005 0.00017 0.94561 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.11479 -0.00003 0.00000 0.02836 0.02866 -3.08613 D11 0.06087 -0.00351 0.00000 0.05046 0.05061 0.11148 D12 0.32369 -0.00439 0.00000 -0.03973 -0.03997 0.28373 D13 -2.78384 -0.00788 0.00000 -0.01763 -0.01802 -2.80185 D14 -1.81008 -0.00421 0.00000 0.01279 0.01275 -1.79732 D15 1.36558 -0.00769 0.00000 0.03489 0.03470 1.40028 D16 1.81008 0.00421 0.00000 -0.01279 -0.01275 1.79732 D17 -1.36558 0.00769 0.00000 -0.03489 -0.03470 -1.40028 D18 -0.32369 0.00439 0.00000 0.03973 0.03997 -0.28373 D19 2.78384 0.00788 0.00000 0.01763 0.01802 2.80185 D20 3.11479 0.00003 0.00000 -0.02836 -0.02866 3.08613 D21 -0.06087 0.00351 0.00000 -0.05046 -0.05061 -0.11148 D22 -2.93723 -0.00494 0.00000 -0.01678 -0.01720 -2.95443 D23 0.01666 -0.00312 0.00000 0.02640 0.02645 0.04311 D24 0.17034 -0.00145 0.00000 -0.03881 -0.03906 0.13129 D25 3.12423 0.00036 0.00000 0.00437 0.00459 3.12882 D26 -0.01666 0.00312 0.00000 -0.02640 -0.02645 -0.04311 D27 2.93723 0.00494 0.00000 0.01678 0.01720 2.95443 D28 -3.12423 -0.00036 0.00000 -0.00437 -0.00459 -3.12882 D29 -0.17034 0.00145 0.00000 0.03881 0.03906 -0.13129 D30 1.15833 -0.00168 0.00000 0.03138 0.03120 1.18954 D31 -2.01728 0.00181 0.00000 0.00935 0.00935 -2.00793 D32 -1.15833 0.00168 0.00000 -0.03138 -0.03120 -1.18954 D33 2.01728 -0.00181 0.00000 -0.00935 -0.00935 2.00793 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.57141 -0.00483 0.00000 -0.04225 -0.04184 1.52957 D36 -0.86818 -0.00325 0.00000 -0.01011 -0.01014 -0.87831 D37 0.86818 0.00325 0.00000 0.01011 0.01014 0.87831 D38 -0.70201 -0.00158 0.00000 -0.03214 -0.03170 -0.73371 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.57141 0.00483 0.00000 0.04225 0.04184 -1.52957 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.70201 0.00158 0.00000 0.03214 0.03170 0.73371 Item Value Threshold Converged? Maximum Force 0.031332 0.000450 NO RMS Force 0.004658 0.000300 NO Maximum Displacement 0.100378 0.001800 NO RMS Displacement 0.033051 0.001200 NO Predicted change in Energy= 6.021721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053503 0.328929 0.072831 2 1 0 1.080623 0.032156 1.104323 3 1 0 1.999019 0.317234 -0.431911 4 6 0 -1.731381 -1.627055 -0.588862 5 1 0 -2.676897 -1.615360 -0.084120 6 1 0 -1.758500 -1.330282 -1.620353 7 6 0 -0.628077 -2.231985 -0.019053 8 1 0 -0.686388 -2.441144 1.036078 9 6 0 -0.049801 0.933859 -0.496978 10 1 0 0.008510 1.143018 -1.552109 11 6 0 -1.193998 1.355742 0.144161 12 1 0 -1.361178 1.214731 1.194101 13 1 0 -1.893374 1.963672 -0.394921 14 6 0 0.516121 -2.653869 -0.660191 15 1 0 1.215497 -3.261798 -0.121110 16 1 0 0.683300 -2.512857 -1.710132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073678 0.000000 3 H 1.071868 1.812383 0.000000 4 C 3.466885 3.677937 4.209605 0.000000 5 H 4.209605 4.271494 5.071496 1.071868 0.000000 6 H 3.677937 4.164218 4.271494 1.073678 1.812383 7 C 3.065034 3.050895 3.683830 1.381268 2.140589 8 H 3.410040 3.040427 4.120079 2.096469 2.428763 9 C 1.381268 2.157566 2.140589 3.065034 3.683830 10 H 2.096469 3.072469 2.428763 3.410040 4.120079 11 C 2.471982 2.801373 3.406717 3.118202 3.328446 12 H 2.805811 2.714578 3.839315 3.375167 3.372593 13 H 3.402244 3.850084 4.226447 3.599608 3.676952 14 C 3.118202 3.262959 3.328446 2.471982 3.406717 15 H 3.599608 3.517102 3.676952 3.402244 4.226447 16 H 3.375167 3.815247 3.372593 2.805811 3.839315 6 7 8 9 10 6 H 0.000000 7 C 2.157566 0.000000 8 H 3.072469 1.077241 0.000000 9 C 3.050895 3.253519 3.761137 0.000000 10 H 3.040427 3.761137 4.475244 1.077241 0.000000 11 C 3.262959 3.635752 3.933133 1.377764 2.090121 12 H 3.815247 3.726799 3.720986 2.158320 3.069667 13 H 3.517102 4.398385 4.786124 2.114165 2.372703 14 C 2.801373 1.377764 2.090121 3.635752 3.933133 15 H 3.850084 2.114165 2.372703 4.398385 4.786124 16 H 2.714578 2.158320 3.069667 3.726799 3.720986 11 12 13 14 15 11 C 0.000000 12 H 1.072477 0.000000 13 H 1.072061 1.835521 0.000000 14 C 4.432659 4.682810 5.215143 0.000000 15 H 5.215143 5.329948 6.086509 1.072061 0.000000 16 H 4.682810 5.148725 5.329948 1.072477 1.835521 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392442 0.977992 0.330847 2 1 0 1.419561 0.681219 1.362338 3 1 0 2.337958 0.966297 -0.173895 4 6 0 -1.392442 -0.977992 -0.330847 5 1 0 -2.337958 -0.966297 0.173895 6 1 0 -1.419561 -0.681219 -1.362338 7 6 0 -0.289138 -1.582922 0.238963 8 1 0 -0.347449 -1.792081 1.294093 9 6 0 0.289138 1.582922 -0.238963 10 1 0 0.347449 1.792081 -1.294093 11 6 0 -0.855060 2.004805 0.402176 12 1 0 -1.022239 1.863794 1.452116 13 1 0 -1.554436 2.612735 -0.136905 14 6 0 0.855060 -2.004805 -0.402176 15 1 0 1.554436 -2.612735 0.136905 16 1 0 1.022239 -1.863794 -1.452116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7810369 2.2072815 1.6845548 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.8137213083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.527070571 A.U. after 10 cycles Convg = 0.9601D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242236 -0.011000258 -0.003079098 2 1 -0.002447944 0.004395160 0.000087985 3 1 -0.002254912 -0.003313008 -0.003535106 4 6 -0.000242236 0.011000258 0.003079098 5 1 0.002254912 0.003313008 0.003535106 6 1 0.002447944 -0.004395160 -0.000087985 7 6 -0.013065181 -0.008412779 -0.006566729 8 1 -0.001503914 -0.003329641 -0.001170561 9 6 0.013065181 0.008412779 0.006566729 10 1 0.001503914 0.003329641 0.001170561 11 6 0.002374077 -0.031035688 -0.011183978 12 1 0.002930064 0.001093683 -0.000399763 13 1 -0.004414028 -0.004033382 0.001265152 14 6 -0.002374077 0.031035688 0.011183978 15 1 0.004414028 0.004033382 -0.001265152 16 1 -0.002930064 -0.001093683 0.000399763 ------------------------------------------------------------------- Cartesian Forces: Max 0.031035688 RMS 0.008228406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029999382 RMS 0.004196176 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.00230 0.00475 0.01148 0.02056 0.02256 Eigenvalues --- 0.02316 0.02358 0.02416 0.02954 0.03218 Eigenvalues --- 0.03262 0.03314 0.03978 0.04263 0.06076 Eigenvalues --- 0.07084 0.08643 0.09543 0.09992 0.11026 Eigenvalues --- 0.11765 0.12224 0.13668 0.13999 0.15976 Eigenvalues --- 0.15989 0.17214 0.22185 0.36025 0.36028 Eigenvalues --- 0.36028 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36177 0.36367 0.36440 0.45455 0.47715 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00105 -0.00241 0.35572 -0.00344 -0.00241 R6 R7 R8 R9 R10 1 0.00105 -0.00344 0.00068 0.00031 0.00068 R11 R12 R13 R14 R15 1 0.00031 0.00122 -0.00157 -0.00157 0.00122 R16 A1 A2 A3 A4 1 0.80837 0.01790 -0.02805 -0.00393 -0.11821 A5 A6 A7 A8 A9 1 0.00614 0.05711 -0.11821 -0.02805 0.05711 A10 A11 A12 A13 A14 1 0.01790 0.00614 -0.00393 0.00202 -0.00185 A15 A16 A17 A18 A19 1 -0.00340 0.00202 -0.00185 -0.00340 0.00053 A20 A21 A22 A23 A24 1 -0.00803 0.01681 -0.00803 0.00053 0.01681 A25 A26 A27 A28 A29 1 -0.02330 0.01394 -0.05924 -0.02330 -0.05924 A30 D1 D2 D3 D4 1 0.01394 0.07426 0.00000 -0.00581 0.00000 D5 D6 D7 D8 D9 1 -0.07426 -0.08008 0.08008 0.00581 0.00000 D10 D11 D12 D13 D14 1 0.06504 0.13763 -0.04588 0.02671 0.07549 D15 D16 D17 D18 D19 1 0.14808 -0.07549 -0.14808 0.04588 -0.02671 D20 D21 D22 D23 D24 1 -0.06504 -0.13763 0.01272 0.09138 -0.05953 D25 D26 D27 D28 D29 1 0.01912 -0.09138 -0.01272 -0.01912 0.05953 D30 D31 D32 D33 D34 1 0.08902 0.01676 -0.08902 -0.01676 0.00000 D35 D36 D37 D38 D39 1 -0.01966 -0.00031 0.00031 -0.01935 0.00000 D40 D41 D42 1 0.01966 0.00000 0.01935 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00223 0.00105 -0.03202 -0.00230 2 R2 -0.00272 -0.00241 0.00000 0.00475 3 R3 0.66369 0.35572 0.00000 0.01148 4 R4 -0.04014 -0.00344 0.01082 0.02056 5 R5 -0.00272 -0.00241 0.00000 0.02256 6 R6 -0.00223 0.00105 0.00858 0.02316 7 R7 -0.04014 -0.00344 -0.00382 0.02358 8 R8 0.00003 0.00068 0.00000 0.02416 9 R9 0.04025 0.00031 -0.00582 0.02954 10 R10 0.00003 0.00068 0.00000 0.03218 11 R11 0.04025 0.00031 0.00319 0.03262 12 R12 0.00070 0.00122 0.00000 0.03314 13 R13 0.00100 -0.00157 -0.00495 0.03978 14 R14 0.00100 -0.00157 0.00000 0.04263 15 R15 0.00070 0.00122 0.00000 0.06076 16 R16 -0.61433 0.80837 -0.00519 0.07084 17 A1 0.01562 0.01790 -0.00516 0.08643 18 A2 -0.01222 -0.02805 0.00000 0.09543 19 A3 -0.00120 -0.00393 0.00000 0.09992 20 A4 0.03709 -0.11821 -0.00403 0.11026 21 A5 0.00334 0.00614 0.00000 0.11765 22 A6 -0.10372 0.05711 -0.00338 0.12224 23 A7 0.03709 -0.11821 -0.00468 0.13668 24 A8 -0.01222 -0.02805 0.00000 0.13999 25 A9 -0.10372 0.05711 0.00000 0.15976 26 A10 0.01562 0.01790 -0.00031 0.15989 27 A11 0.00334 0.00614 0.00000 0.17214 28 A12 -0.00120 -0.00393 0.00856 0.22185 29 A13 -0.00154 0.00202 -0.00174 0.36025 30 A14 0.01754 -0.00185 0.00000 0.36028 31 A15 -0.01609 -0.00340 0.00000 0.36028 32 A16 -0.00154 0.00202 -0.00053 0.36029 33 A17 0.01754 -0.00185 0.00018 0.36059 34 A18 -0.01609 -0.00340 0.00000 0.36059 35 A19 -0.00138 0.00053 0.00000 0.36059 36 A20 0.00375 -0.00803 0.00100 0.36177 37 A21 -0.00833 0.01681 0.00000 0.36367 38 A22 0.00375 -0.00803 -0.00117 0.36440 39 A23 -0.00138 0.00053 0.00472 0.45455 40 A24 -0.00833 0.01681 0.00677 0.47715 41 A25 0.07580 -0.02330 0.00000 0.49952 42 A26 0.00170 0.01394 0.00000 0.49952 43 A27 -0.03073 -0.05924 0.000001000.00000 44 A28 0.07580 -0.02330 0.000001000.00000 45 A29 -0.03073 -0.05924 0.000001000.00000 46 A30 0.00170 0.01394 0.000001000.00000 47 D1 -0.03243 0.07426 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.04037 -0.00581 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.03243 -0.07426 0.000001000.00000 52 D6 0.07279 -0.08008 0.000001000.00000 53 D7 -0.07279 0.08008 0.000001000.00000 54 D8 -0.04037 0.00581 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01763 0.06504 0.000001000.00000 57 D11 0.02012 0.13763 0.000001000.00000 58 D12 -0.08026 -0.04588 0.000001000.00000 59 D13 -0.07777 0.02671 0.000001000.00000 60 D14 -0.08357 0.07549 0.000001000.00000 61 D15 -0.08109 0.14808 0.000001000.00000 62 D16 0.08357 -0.07549 0.000001000.00000 63 D17 0.08109 -0.14808 0.000001000.00000 64 D18 0.08026 0.04588 0.000001000.00000 65 D19 0.07777 -0.02671 0.000001000.00000 66 D20 -0.01763 -0.06504 0.000001000.00000 67 D21 -0.02012 -0.13763 0.000001000.00000 68 D22 0.04498 0.01272 0.000001000.00000 69 D23 -0.00521 0.09138 0.000001000.00000 70 D24 0.04290 -0.05953 0.000001000.00000 71 D25 -0.00729 0.01912 0.000001000.00000 72 D26 0.00521 -0.09138 0.000001000.00000 73 D27 -0.04498 -0.01272 0.000001000.00000 74 D28 0.00729 -0.01912 0.000001000.00000 75 D29 -0.04290 0.05953 0.000001000.00000 76 D30 0.08558 0.08902 0.000001000.00000 77 D31 0.08350 0.01676 0.000001000.00000 78 D32 -0.08558 -0.08902 0.000001000.00000 79 D33 -0.08350 -0.01676 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09978 -0.01966 0.000001000.00000 82 D36 -0.05077 -0.00031 0.000001000.00000 83 D37 0.05077 0.00031 0.000001000.00000 84 D38 -0.04901 -0.01935 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.09978 0.01966 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04901 0.01935 0.000001000.00000 RFO step: Lambda0=3.089509042D-02 Lambda=-9.62249839D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.03606617 RMS(Int)= 0.00063881 Iteration 2 RMS(Cart)= 0.00053621 RMS(Int)= 0.00034338 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00034338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02896 -0.00119 0.00000 -0.00037 -0.00037 2.02858 R2 2.02554 -0.00029 0.00000 -0.00158 -0.00158 2.02395 R3 6.55146 -0.00573 0.00000 0.15874 0.15897 6.71043 R4 2.61022 -0.00090 0.00000 -0.00187 -0.00223 2.60798 R5 2.02554 -0.00029 0.00000 -0.00158 -0.00158 2.02395 R6 2.02896 -0.00119 0.00000 -0.00037 -0.00037 2.02858 R7 2.61022 -0.00090 0.00000 -0.00187 -0.00223 2.60798 R8 2.03569 -0.00042 0.00000 0.00037 0.00037 2.03606 R9 2.60360 0.00546 0.00000 0.00220 0.00187 2.60546 R10 2.03569 -0.00042 0.00000 0.00037 0.00037 2.03606 R11 2.60360 0.00546 0.00000 0.00220 0.00187 2.60546 R12 2.02669 -0.00099 0.00000 0.00002 0.00002 2.02671 R13 2.02590 -0.00004 0.00000 -0.00116 -0.00116 2.02474 R14 2.02590 -0.00004 0.00000 -0.00116 -0.00116 2.02474 R15 2.02669 -0.00099 0.00000 0.00002 0.00002 2.02671 R16 8.37651 -0.03000 0.00000 0.17439 0.17463 8.55115 A1 2.01208 0.00168 0.00000 0.00998 0.00864 2.02072 A2 1.61852 -0.00111 0.00000 -0.01242 -0.01269 1.60583 A3 2.13832 -0.00263 0.00000 -0.00673 -0.00708 2.13124 A4 2.23009 0.00158 0.00000 -0.04891 -0.04885 2.18124 A5 2.11195 0.00143 0.00000 0.00819 0.00840 2.12034 A6 1.07779 -0.00390 0.00000 0.00851 0.00827 1.08606 A7 2.23009 0.00158 0.00000 -0.04891 -0.04885 2.18124 A8 1.61852 -0.00111 0.00000 -0.01242 -0.01269 1.60583 A9 1.07779 -0.00390 0.00000 0.00851 0.00827 1.08606 A10 2.01208 0.00168 0.00000 0.00998 0.00864 2.02072 A11 2.11195 0.00143 0.00000 0.00819 0.00840 2.12034 A12 2.13832 -0.00263 0.00000 -0.00673 -0.00708 2.13124 A13 2.03293 -0.00214 0.00000 -0.00186 -0.00178 2.03114 A14 2.22117 0.00430 0.00000 0.00408 0.00386 2.22503 A15 2.02784 -0.00201 0.00000 -0.00280 -0.00272 2.02511 A16 2.03293 -0.00214 0.00000 -0.00186 -0.00178 2.03114 A17 2.22117 0.00430 0.00000 0.00408 0.00386 2.22503 A18 2.02784 -0.00201 0.00000 -0.00280 -0.00272 2.02511 A19 2.14690 -0.00229 0.00000 -0.00752 -0.00775 2.13915 A20 2.07307 0.00193 0.00000 0.00861 0.00898 2.08205 A21 2.05460 0.00044 0.00000 0.00337 0.00270 2.05729 A22 2.07307 0.00193 0.00000 0.00861 0.00898 2.08205 A23 2.14690 -0.00229 0.00000 -0.00752 -0.00775 2.13915 A24 2.05460 0.00044 0.00000 0.00337 0.00270 2.05729 A25 0.82054 0.00018 0.00000 0.00178 0.00159 0.82214 A26 1.68993 -0.00091 0.00000 0.00043 0.00029 1.69022 A27 2.30957 -0.00066 0.00000 -0.03193 -0.03191 2.27766 A28 0.82054 0.00018 0.00000 0.00178 0.00159 0.82214 A29 2.30957 -0.00066 0.00000 -0.03193 -0.03191 2.27766 A30 1.68993 -0.00091 0.00000 0.00043 0.00029 1.69022 D1 0.95456 -0.00222 0.00000 0.02791 0.02716 0.98172 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.94561 -0.00113 0.00000 -0.00295 -0.00316 -0.94877 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -0.95456 0.00222 0.00000 -0.02791 -0.02716 -0.98172 D6 1.24143 0.00109 0.00000 -0.03087 -0.03032 1.21111 D7 -1.24143 -0.00109 0.00000 0.03087 0.03032 -1.21111 D8 0.94561 0.00113 0.00000 0.00295 0.00316 0.94877 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08613 -0.00069 0.00000 0.02184 0.02213 -3.06399 D11 0.11148 -0.00417 0.00000 0.03518 0.03531 0.14679 D12 0.28373 -0.00350 0.00000 -0.04122 -0.04141 0.24232 D13 -2.80185 -0.00698 0.00000 -0.02788 -0.02823 -2.83009 D14 -1.79732 -0.00349 0.00000 0.01644 0.01640 -1.78092 D15 1.40028 -0.00696 0.00000 0.02978 0.02957 1.42986 D16 1.79732 0.00349 0.00000 -0.01644 -0.01640 1.78092 D17 -1.40028 0.00696 0.00000 -0.02978 -0.02957 -1.42986 D18 -0.28373 0.00350 0.00000 0.04122 0.04141 -0.24232 D19 2.80185 0.00698 0.00000 0.02788 0.02823 2.83009 D20 3.08613 0.00069 0.00000 -0.02184 -0.02213 3.06399 D21 -0.11148 0.00417 0.00000 -0.03518 -0.03531 -0.14679 D22 -2.95443 -0.00422 0.00000 -0.02152 -0.02195 -2.97638 D23 0.04311 -0.00347 0.00000 0.01589 0.01594 0.05905 D24 0.13129 -0.00076 0.00000 -0.03480 -0.03506 0.09623 D25 3.12882 -0.00001 0.00000 0.00261 0.00284 3.13166 D26 -0.04311 0.00347 0.00000 -0.01589 -0.01594 -0.05905 D27 2.95443 0.00422 0.00000 0.02152 0.02195 2.97638 D28 -3.12882 0.00001 0.00000 -0.00261 -0.00284 -3.13166 D29 -0.13129 0.00076 0.00000 0.03480 0.03506 -0.09623 D30 1.18954 -0.00188 0.00000 0.02857 0.02834 1.21788 D31 -2.00793 0.00159 0.00000 0.01528 0.01524 -1.99269 D32 -1.18954 0.00188 0.00000 -0.02857 -0.02834 -1.21788 D33 2.00793 -0.00159 0.00000 -0.01528 -0.01524 1.99269 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 1.52957 -0.00388 0.00000 -0.04411 -0.04363 1.48594 D36 -0.87831 -0.00253 0.00000 -0.01286 -0.01287 -0.89118 D37 0.87831 0.00253 0.00000 0.01286 0.01287 0.89118 D38 -0.73371 -0.00135 0.00000 -0.03125 -0.03076 -0.76447 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.52957 0.00388 0.00000 0.04411 0.04363 -1.48594 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.73371 0.00135 0.00000 0.03125 0.03076 0.76447 Item Value Threshold Converged? Maximum Force 0.029999 0.000450 NO RMS Force 0.004196 0.000300 NO Maximum Displacement 0.107401 0.001800 NO RMS Displacement 0.035948 0.001200 NO Predicted change in Energy= 6.036359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065056 0.381414 0.087425 2 1 0 1.082591 0.077247 1.116761 3 1 0 2.002664 0.334608 -0.428140 4 6 0 -1.742934 -1.679540 -0.603456 5 1 0 -2.680542 -1.632734 -0.087891 6 1 0 -1.760469 -1.375373 -1.632792 7 6 0 -0.635133 -2.272273 -0.032420 8 1 0 -0.691117 -2.472997 1.024672 9 6 0 -0.042744 0.974147 -0.483611 10 1 0 0.013240 1.174871 -1.540703 11 6 0 -1.184928 1.408302 0.155045 12 1 0 -1.345779 1.271565 1.206551 13 1 0 -1.902251 1.988066 -0.390228 14 6 0 0.507050 -2.706428 -0.671076 15 1 0 1.224373 -3.286192 -0.125803 16 1 0 0.667901 -2.569691 -1.722582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073480 0.000000 3 H 1.071030 1.816449 0.000000 4 C 3.551008 3.745536 4.256411 0.000000 5 H 4.256411 4.305391 5.091034 1.071030 0.000000 6 H 3.745536 4.213447 4.305391 1.073480 1.816449 7 C 3.153897 3.129127 3.729665 1.380086 2.143778 8 H 3.479977 3.107775 4.153284 2.094443 2.429331 9 C 1.380086 2.152208 2.143778 3.153897 3.729665 10 H 2.094443 3.067638 2.429331 3.479977 4.153284 11 C 2.474167 2.799687 3.413747 3.228229 3.397614 12 H 2.803023 2.707663 3.842157 3.484663 3.448496 13 H 3.407990 3.851172 4.240722 3.677252 3.715823 14 C 3.228229 3.358043 3.397614 2.474167 3.413747 15 H 3.677252 3.588424 3.715823 3.407990 4.240722 16 H 3.484663 3.903859 3.448496 2.803023 3.842157 6 7 8 9 10 6 H 0.000000 7 C 2.152208 0.000000 8 H 3.067638 1.077436 0.000000 9 C 3.129127 3.330728 3.818129 0.000000 10 H 3.107775 3.818129 4.514888 1.077436 0.000000 11 C 3.358043 3.726131 4.008065 1.378751 2.089415 12 H 3.903859 3.820845 3.805707 2.154763 3.066543 13 H 3.588424 4.459160 4.834239 2.120027 2.377811 14 C 2.799687 1.378751 2.089415 3.726131 4.008065 15 H 3.851172 2.120027 2.377811 4.459160 4.834239 16 H 2.707663 2.154763 3.066543 3.820845 3.805707 11 12 13 14 15 11 C 0.000000 12 H 1.072491 0.000000 13 H 1.071448 1.836502 0.000000 14 C 4.525071 4.773142 5.284116 0.000000 15 H 5.284116 5.399444 6.137059 1.071448 0.000000 16 H 4.773142 5.233544 5.399444 1.072491 1.836502 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403995 1.030477 0.345440 2 1 0 1.421530 0.726310 1.374776 3 1 0 2.341603 0.983671 -0.170124 4 6 0 -1.403995 -1.030477 -0.345440 5 1 0 -2.341603 -0.983671 0.170124 6 1 0 -1.421530 -0.726310 -1.374776 7 6 0 -0.296195 -1.623210 0.225596 8 1 0 -0.352178 -1.823934 1.282688 9 6 0 0.296195 1.623210 -0.225596 10 1 0 0.352178 1.823934 -1.282688 11 6 0 -0.845989 2.057365 0.413060 12 1 0 -1.006840 1.920628 1.464567 13 1 0 -1.563312 2.637129 -0.132212 14 6 0 0.845989 -2.057365 -0.413060 15 1 0 1.563312 -2.637129 0.132212 16 1 0 1.006840 -1.920628 -1.464567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7556143 2.0954369 1.6155321 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.8781015549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.521090424 A.U. after 10 cycles Convg = 0.9272D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002254255 -0.013050197 -0.001879294 2 1 -0.001155732 0.004705908 0.000472971 3 1 -0.001984805 -0.002335577 -0.003241241 4 6 0.002254255 0.013050197 0.001879294 5 1 0.001984805 0.002335577 0.003241241 6 1 0.001155732 -0.004705908 -0.000472971 7 6 -0.011563452 -0.010279103 -0.003897463 8 1 -0.001279550 -0.002844598 -0.001014425 9 6 0.011563452 0.010279103 0.003897463 10 1 0.001279550 0.002844598 0.001014425 11 6 0.002730685 -0.032334720 -0.009874794 12 1 0.002311230 0.001619978 -0.000195638 13 1 -0.003350310 -0.002905641 0.001171065 14 6 -0.002730685 0.032334720 0.009874794 15 1 0.003350310 0.002905641 -0.001171065 16 1 -0.002311230 -0.001619978 0.000195638 ------------------------------------------------------------------- Cartesian Forces: Max 0.032334720 RMS 0.008335149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028552659 RMS 0.003828501 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.02000 0.00465 0.01177 -0.00314 0.02293 Eigenvalues --- 0.02376 0.02417 0.02451 0.02979 0.03332 Eigenvalues --- 0.03415 0.03428 0.04042 0.04463 0.06017 Eigenvalues --- 0.07050 0.08746 0.09396 0.09962 0.11035 Eigenvalues --- 0.11736 0.12162 0.13653 0.13971 0.15963 Eigenvalues --- 0.15978 0.17217 0.22148 0.36026 0.36028 Eigenvalues --- 0.36028 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36176 0.36367 0.36439 0.45795 0.47778 Eigenvalues --- 0.49952 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00112 0.00040 0.67502 0.00407 0.00040 R6 R7 R8 R9 R10 1 -0.00112 0.00407 -0.00078 -0.01116 -0.00078 R11 R12 R13 R14 R15 1 -0.01116 0.00131 -0.00027 -0.00027 0.00131 R16 A1 A2 A3 A4 1 -0.39387 0.00497 0.04313 0.00411 -0.03972 A5 A6 A7 A8 A9 1 0.00364 -0.08411 -0.03972 0.04313 -0.08411 A10 A11 A12 A13 A14 1 0.00497 0.00364 0.00411 -0.00291 0.00084 A15 A16 A17 A18 A19 1 0.00779 -0.00291 0.00084 0.00779 -0.01262 A20 A21 A22 A23 A24 1 0.06121 -0.04331 0.06121 -0.01262 -0.04331 A25 A26 A27 A28 A29 1 0.06919 -0.00525 -0.07504 0.06919 -0.07504 A30 D1 D2 D3 D4 1 -0.00525 -0.02363 0.00000 0.00611 0.00000 D5 D6 D7 D8 D9 1 0.02363 0.02974 -0.02974 -0.00611 0.00000 D10 D11 D12 D13 D14 1 0.08285 -0.02170 -0.01310 -0.11765 0.07166 D15 D16 D17 D18 D19 1 -0.03289 -0.07166 0.03289 0.01310 0.11765 D20 D21 D22 D23 D24 1 -0.08285 0.02170 -0.04996 0.00728 0.05391 D25 D26 D27 D28 D29 1 0.11116 -0.00728 0.04996 -0.11116 -0.05391 D30 D31 D32 D33 D34 1 0.09070 0.19457 -0.09070 -0.19457 0.00000 D35 D36 D37 D38 D39 1 -0.21454 -0.05430 0.05430 -0.16024 0.00000 D40 D41 D42 1 0.21454 0.00000 0.16024 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8558 Tangent TS vect // Eig F Eigenval 1 R1 -0.00224 -0.00112 0.01163 0.02000 2 R2 -0.00280 0.00040 0.00000 0.00465 3 R3 0.67231 0.67502 0.00000 0.01177 4 R4 -0.04015 0.00407 -0.03020 -0.00314 5 R5 -0.00280 0.00040 -0.00694 0.02293 6 R6 -0.00224 -0.00112 0.00000 0.02376 7 R7 -0.04015 0.00407 0.00000 0.02417 8 R8 0.00006 -0.00078 -0.00277 0.02451 9 R9 0.04021 -0.01116 -0.00553 0.02979 10 R10 0.00006 -0.00078 0.00000 0.03332 11 R11 0.04021 -0.01116 0.00136 0.03415 12 R12 0.00071 0.00131 0.00000 0.03428 13 R13 0.00093 -0.00027 -0.00519 0.04042 14 R14 0.00093 -0.00027 0.00000 0.04463 15 R15 0.00071 0.00131 0.00000 0.06017 16 R16 -0.60339 -0.39387 -0.00359 0.07050 17 A1 0.01640 0.00497 -0.00502 0.08746 18 A2 -0.01294 0.04313 0.00000 0.09396 19 A3 -0.00267 0.00411 0.00000 0.09962 20 A4 0.03623 -0.03972 -0.00332 0.11035 21 A5 -0.00041 0.00364 0.00000 0.11736 22 A6 -0.10469 -0.08411 -0.00156 0.12162 23 A7 0.03623 -0.03972 -0.00221 0.13653 24 A8 -0.01294 0.04313 0.00000 0.13971 25 A9 -0.10469 -0.08411 0.00000 0.15963 26 A10 0.01640 0.00497 -0.00020 0.15978 27 A11 -0.00041 0.00364 0.00000 0.17217 28 A12 -0.00267 0.00411 0.00557 0.22148 29 A13 -0.00139 -0.00291 -0.00113 0.36026 30 A14 0.01777 0.00084 0.00000 0.36028 31 A15 -0.01652 0.00779 0.00000 0.36028 32 A16 -0.00139 -0.00291 -0.00038 0.36029 33 A17 0.01777 0.00084 0.00011 0.36059 34 A18 -0.01652 0.00779 0.00000 0.36059 35 A19 -0.00199 -0.01262 0.00000 0.36059 36 A20 0.00677 0.06121 0.00087 0.36176 37 A21 -0.00898 -0.04331 0.00000 0.36367 38 A22 0.00677 0.06121 -0.00104 0.36439 39 A23 -0.00199 -0.01262 0.00379 0.45795 40 A24 -0.00898 -0.04331 0.00475 0.47778 41 A25 0.07769 0.06919 0.00000 0.49952 42 A26 0.00181 -0.00525 0.00000 0.49952 43 A27 -0.03460 -0.07504 0.000001000.00000 44 A28 0.07769 0.06919 0.000001000.00000 45 A29 -0.03460 -0.07504 0.000001000.00000 46 A30 0.00181 -0.00525 0.000001000.00000 47 D1 -0.02896 -0.02363 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.03993 0.00611 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.02896 0.02363 0.000001000.00000 52 D6 0.06889 0.02974 0.000001000.00000 53 D7 -0.06889 -0.02974 0.000001000.00000 54 D8 -0.03993 -0.00611 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.01847 0.08285 0.000001000.00000 57 D11 0.02183 -0.02170 0.000001000.00000 58 D12 -0.08302 -0.01310 0.000001000.00000 59 D13 -0.07967 -0.11765 0.000001000.00000 60 D14 -0.08240 0.07166 0.000001000.00000 61 D15 -0.07904 -0.03289 0.000001000.00000 62 D16 0.08240 -0.07166 0.000001000.00000 63 D17 0.07904 0.03289 0.000001000.00000 64 D18 0.08302 0.01310 0.000001000.00000 65 D19 0.07967 0.11765 0.000001000.00000 66 D20 -0.01847 -0.08285 0.000001000.00000 67 D21 -0.02183 0.02170 0.000001000.00000 68 D22 0.04402 -0.04996 0.000001000.00000 69 D23 -0.00397 0.00728 0.000001000.00000 70 D24 0.04118 0.05391 0.000001000.00000 71 D25 -0.00680 0.11116 0.000001000.00000 72 D26 0.00397 -0.00728 0.000001000.00000 73 D27 -0.04402 0.04996 0.000001000.00000 74 D28 0.00680 -0.11116 0.000001000.00000 75 D29 -0.04118 -0.05391 0.000001000.00000 76 D30 0.08748 0.09070 0.000001000.00000 77 D31 0.08464 0.19457 0.000001000.00000 78 D32 -0.08748 -0.09070 0.000001000.00000 79 D33 -0.08464 -0.19457 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.10085 -0.21454 0.000001000.00000 82 D36 -0.05130 -0.05430 0.000001000.00000 83 D37 0.05130 0.05430 0.000001000.00000 84 D38 -0.04955 -0.16024 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.10085 0.21454 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04955 0.16024 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 -0.00090 0.00000 0.00000 0.00000 2.02858 R2 2.02395 -0.00008 0.00000 0.00000 0.00000 2.02395 R3 6.71043 -0.00614 0.00000 0.00000 0.00000 6.71043 R4 2.60798 -0.00041 0.00000 0.00000 0.00000 2.60798 R5 2.02395 -0.00008 0.00000 0.00000 0.00000 2.02395 R6 2.02858 -0.00090 0.00000 0.00000 0.00000 2.02858 R7 2.60798 -0.00041 0.00000 0.00000 0.00000 2.60798 R8 2.03606 -0.00040 0.00000 0.00000 0.00000 2.03606 R9 2.60546 0.00407 0.00000 0.00000 0.00000 2.60546 R10 2.03606 -0.00040 0.00000 0.00000 0.00000 2.03606 R11 2.60546 0.00407 0.00000 0.00000 0.00000 2.60546 R12 2.02671 -0.00074 0.00000 0.00000 0.00000 2.02671 R13 2.02474 0.00007 0.00000 0.00000 0.00000 2.02474 R14 2.02474 0.00007 0.00000 0.00000 0.00000 2.02474 R15 2.02671 -0.00074 0.00000 0.00000 0.00000 2.02671 R16 8.55115 -0.02855 0.00000 0.00000 0.00000 8.55115 A1 2.02072 0.00121 0.00000 0.00000 0.00000 2.02072 A2 1.60583 -0.00020 0.00000 0.00000 0.00000 1.60583 A3 2.13124 -0.00166 0.00000 0.00000 0.00000 2.13124 A4 2.18124 0.00149 0.00000 0.00000 0.00000 2.18124 A5 2.12034 0.00063 0.00000 0.00000 0.00000 2.12034 A6 1.08606 -0.00323 0.00000 0.00000 0.00000 1.08606 A7 2.18124 0.00149 0.00000 0.00000 0.00000 2.18124 A8 1.60583 -0.00020 0.00000 0.00000 0.00000 1.60583 A9 1.08606 -0.00323 0.00000 0.00000 0.00000 1.08606 A10 2.02072 0.00121 0.00000 0.00000 0.00000 2.02072 A11 2.12034 0.00063 0.00000 0.00000 0.00000 2.12034 A12 2.13124 -0.00166 0.00000 0.00000 0.00000 2.13124 A13 2.03114 -0.00148 0.00000 0.00000 0.00000 2.03114 A14 2.22503 0.00297 0.00000 0.00000 0.00000 2.22503 A15 2.02511 -0.00131 0.00000 0.00000 0.00000 2.02511 A16 2.03114 -0.00148 0.00000 0.00000 0.00000 2.03114 A17 2.22503 0.00297 0.00000 0.00000 0.00000 2.22503 A18 2.02511 -0.00131 0.00000 0.00000 0.00000 2.02511 A19 2.13915 -0.00149 0.00000 0.00000 0.00000 2.13915 A20 2.08205 0.00138 0.00000 0.00000 0.00000 2.08205 A21 2.05729 0.00010 0.00000 0.00000 0.00000 2.05729 A22 2.08205 0.00138 0.00000 0.00000 0.00000 2.08205 A23 2.13915 -0.00149 0.00000 0.00000 0.00000 2.13915 A24 2.05729 0.00010 0.00000 0.00000 0.00000 2.05729 A25 0.82214 0.00061 0.00000 0.00000 0.00000 0.82214 A26 1.69022 -0.00056 0.00000 0.00000 0.00000 1.69022 A27 2.27766 -0.00041 0.00000 0.00000 0.00000 2.27766 A28 0.82214 0.00061 0.00000 0.00000 0.00000 0.82214 A29 2.27766 -0.00041 0.00000 0.00000 0.00000 2.27766 A30 1.69022 -0.00056 0.00000 0.00000 0.00000 1.69022 D1 0.98172 -0.00218 0.00000 0.00000 0.00000 0.98172 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.94877 -0.00075 0.00000 0.00000 0.00000 -0.94877 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.98172 0.00218 0.00000 0.00000 0.00000 -0.98172 D6 1.21111 0.00143 0.00000 0.00000 0.00000 1.21111 D7 -1.21111 -0.00143 0.00000 0.00000 0.00000 -1.21111 D8 0.94877 0.00075 0.00000 0.00000 0.00000 0.94877 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.06399 -0.00122 0.00000 0.00000 0.00000 -3.06399 D11 0.14679 -0.00457 0.00000 0.00000 0.00000 0.14679 D12 0.24232 -0.00265 0.00000 0.00000 0.00000 0.24232 D13 -2.83009 -0.00600 0.00000 0.00000 0.00000 -2.83009 D14 -1.78092 -0.00290 0.00000 0.00000 0.00000 -1.78092 D15 1.42986 -0.00625 0.00000 0.00000 0.00000 1.42986 D16 1.78092 0.00290 0.00000 0.00000 0.00000 1.78092 D17 -1.42986 0.00625 0.00000 0.00000 0.00000 -1.42986 D18 -0.24232 0.00265 0.00000 0.00000 0.00000 -0.24232 D19 2.83009 0.00600 0.00000 0.00000 0.00000 2.83009 D20 3.06399 0.00122 0.00000 0.00000 0.00000 3.06399 D21 -0.14679 0.00457 0.00000 0.00000 0.00000 -0.14679 D22 -2.97638 -0.00351 0.00000 0.00000 0.00000 -2.97638 D23 0.05905 -0.00359 0.00000 0.00000 0.00000 0.05905 D24 0.09623 -0.00018 0.00000 0.00000 0.00000 0.09623 D25 3.13166 -0.00026 0.00000 0.00000 0.00000 3.13166 D26 -0.05905 0.00359 0.00000 0.00000 0.00000 -0.05905 D27 2.97638 0.00351 0.00000 0.00000 0.00000 2.97638 D28 -3.13166 0.00026 0.00000 0.00000 0.00000 -3.13166 D29 -0.09623 0.00018 0.00000 0.00000 0.00000 -0.09623 D30 1.21788 -0.00198 0.00000 0.00000 0.00000 1.21788 D31 -1.99269 0.00135 0.00000 0.00000 0.00000 -1.99269 D32 -1.21788 0.00198 0.00000 0.00000 0.00000 -1.21788 D33 1.99269 -0.00135 0.00000 0.00000 0.00000 1.99269 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.48594 -0.00300 0.00000 0.00000 0.00000 1.48594 D36 -0.89118 -0.00196 0.00000 0.00000 0.00000 -0.89118 D37 0.89118 0.00196 0.00000 0.00000 0.00000 0.89118 D38 -0.76447 -0.00104 0.00000 0.00000 0.00000 -0.76447 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.48594 0.00300 0.00000 0.00000 0.00000 -1.48594 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.76447 0.00104 0.00000 0.00000 0.00000 0.76447 Item Value Threshold Converged? Maximum Force 0.028553 0.000450 NO RMS Force 0.003829 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 1.0848 1.0747 -DE/DX = -0.0009 ! ! R2 R(1,3) 1.071 1.0856 1.0734 -DE/DX = -0.0001 ! ! R3 R(1,4) 3.551 1.5527 5.9365 -DE/DX = -0.0061 ! ! R4 R(1,9) 1.3801 1.5091 1.3163 -DE/DX = -0.0004 ! ! R5 R(4,5) 1.071 1.0856 1.0734 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0735 1.0848 1.0747 -DE/DX = -0.0009 ! ! R7 R(4,7) 1.3801 1.5091 1.3163 -DE/DX = -0.0004 ! ! R8 R(7,8) 1.0774 1.0769 1.0769 -DE/DX = -0.0004 ! ! R9 R(7,14) 1.3788 1.3163 1.5091 -DE/DX = 0.0041 ! ! R10 R(9,10) 1.0774 1.0769 1.0769 -DE/DX = -0.0004 ! ! R11 R(9,11) 1.3788 1.3163 1.5091 -DE/DX = 0.0041 ! ! R12 R(11,12) 1.0725 1.0747 1.0848 -DE/DX = -0.0007 ! ! R13 R(11,13) 1.0714 1.0734 1.0856 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0714 1.0734 1.0856 -DE/DX = 0.0001 ! ! R15 R(14,16) 1.0725 1.0747 1.0848 -DE/DX = -0.0007 ! ! R16 R(11,14) 4.5251 5.9365 1.5527 -DE/DX = -0.0286 ! ! A1 A(2,1,3) 115.7786 107.699 116.3187 -DE/DX = 0.0012 ! ! A2 A(2,1,4) 92.0071 109.4109 95.2453 -DE/DX = -0.0002 ! ! A3 A(2,1,9) 122.1109 109.9634 121.8191 -DE/DX = -0.0017 ! ! A4 A(3,1,4) 124.9759 108.3532 145.9601 -DE/DX = 0.0015 ! ! A5 A(3,1,9) 121.4867 109.9646 121.8619 -DE/DX = 0.0006 ! ! A6 A(4,1,9) 62.2265 111.3624 29.3729 -DE/DX = -0.0032 ! ! A7 A(1,4,5) 124.9759 108.3532 145.9601 -DE/DX = 0.0015 ! ! A8 A(1,4,6) 92.0071 109.4109 95.2453 -DE/DX = -0.0002 ! ! A9 A(1,4,7) 62.2265 111.3624 29.3729 -DE/DX = -0.0032 ! ! A10 A(5,4,6) 115.7786 107.699 116.3187 -DE/DX = 0.0012 ! ! A11 A(5,4,7) 121.4867 109.9646 121.8619 -DE/DX = 0.0006 ! ! A12 A(6,4,7) 122.1109 109.9634 121.8191 -DE/DX = -0.0017 ! ! A13 A(4,7,8) 116.376 115.5127 119.677 -DE/DX = -0.0015 ! ! A14 A(4,7,14) 127.4851 124.8019 124.8019 -DE/DX = 0.003 ! ! A15 A(8,7,14) 116.0304 119.677 115.5127 -DE/DX = -0.0013 ! ! A16 A(1,9,10) 116.376 115.5127 119.677 -DE/DX = -0.0015 ! ! A17 A(1,9,11) 127.4851 124.8019 124.8019 -DE/DX = 0.003 ! ! A18 A(10,9,11) 116.0304 119.677 115.5127 -DE/DX = -0.0013 ! ! A19 A(9,11,12) 122.5645 121.8191 109.9634 -DE/DX = -0.0015 ! ! A20 A(9,11,13) 119.2927 121.8619 109.9646 -DE/DX = 0.0014 ! ! A21 A(12,11,13) 117.8743 116.3187 107.699 -DE/DX = 0.0001 ! ! A22 A(7,14,15) 119.2927 121.8619 109.9646 -DE/DX = 0.0014 ! ! A23 A(7,14,16) 122.5645 121.8191 109.9634 -DE/DX = -0.0015 ! ! A24 A(15,14,16) 117.8743 116.3187 107.699 -DE/DX = 0.0001 ! ! A25 A(9,11,14) 47.105 29.3729 111.3624 -DE/DX = 0.0006 ! ! A26 A(12,11,14) 96.8424 95.2453 109.4109 -DE/DX = -0.0006 ! ! A27 A(13,11,14) 130.5006 145.9601 108.3532 -DE/DX = -0.0004 ! ! A28 A(7,14,11) 47.105 29.3729 111.3624 -DE/DX = 0.0006 ! ! A29 A(11,14,15) 130.5006 145.9601 108.3532 -DE/DX = -0.0004 ! ! A30 A(11,14,16) 96.8424 95.2453 109.4109 -DE/DX = -0.0006 ! ! D1 D(2,1,4,5) 56.2482 62.8378 21.365 -DE/DX = -0.0022 ! ! D2 D(2,1,4,6) 180.0 180.0 -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -54.3605 -58.229 -23.6042 -DE/DX = -0.0008 ! ! D4 D(3,1,4,5) 180.0 180.0 -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -56.2482 -62.8378 -21.365 -DE/DX = 0.0022 ! ! D6 D(3,1,4,7) 69.3912 58.9332 135.0308 -DE/DX = 0.0014 ! ! D7 D(9,1,4,5) -69.3912 -58.9332 -135.0308 -DE/DX = -0.0014 ! ! D8 D(9,1,4,6) 54.3605 58.229 23.6042 -DE/DX = 0.0008 ! ! D9 D(9,1,4,7) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -175.5539 174.2751 179.948 -DE/DX = -0.0012 ! ! D11 D(2,1,9,11) 8.4102 -6.7897 -1.158 -DE/DX = -0.0046 ! ! D12 D(3,1,9,10) 13.8838 55.8447 0.1732 -DE/DX = -0.0027 ! ! D13 D(3,1,9,11) -162.1521 -125.22 179.0672 -DE/DX = -0.006 ! ! D14 D(4,1,9,10) -102.0394 -64.2751 -152.0656 -DE/DX = -0.0029 ! ! D15 D(4,1,9,11) 81.9247 114.6602 26.8284 -DE/DX = -0.0062 ! ! D16 D(1,4,7,8) 102.0394 64.2751 152.0656 -DE/DX = 0.0029 ! ! D17 D(1,4,7,14) -81.9247 -114.6602 -26.8284 -DE/DX = 0.0062 ! ! D18 D(5,4,7,8) -13.8838 -55.8447 -0.1732 -DE/DX = 0.0027 ! ! D19 D(5,4,7,14) 162.1521 125.22 -179.0672 -DE/DX = 0.006 ! ! D20 D(6,4,7,8) 175.5539 -174.2751 -179.948 -DE/DX = 0.0012 ! ! D21 D(6,4,7,14) -8.4102 6.7897 1.158 -DE/DX = 0.0046 ! ! D22 D(4,7,14,15) -170.5341 179.0672 -125.22 -DE/DX = -0.0035 ! ! D23 D(4,7,14,16) 3.3833 -1.158 -6.7897 -DE/DX = -0.0036 ! ! D24 D(8,7,14,15) 5.5136 0.1732 55.8447 -DE/DX = -0.0002 ! ! D25 D(8,7,14,16) 179.431 179.948 174.2751 -DE/DX = -0.0003 ! ! D26 D(1,9,11,12) -3.3833 1.158 6.7897 -DE/DX = 0.0036 ! ! D27 D(1,9,11,13) 170.5341 -179.0672 125.22 -DE/DX = 0.0035 ! ! D28 D(10,9,11,12) -179.431 -179.948 -174.2751 -DE/DX = 0.0003 ! ! D29 D(10,9,11,13) -5.5136 -0.1732 -55.8447 -DE/DX = 0.0002 ! ! D30 D(4,7,14,11) 69.7795 26.8284 114.6602 -DE/DX = -0.002 ! ! D31 D(8,7,14,11) -114.1729 -152.0656 -64.2751 -DE/DX = 0.0014 ! ! D32 D(1,9,11,14) -69.7795 -26.8284 -114.6602 -DE/DX = 0.002 ! ! D33 D(10,9,11,14) 114.1729 152.0656 64.2751 -DE/DX = -0.0014 ! ! D34 D(9,11,14,7) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) 85.1381 135.0308 58.9332 -DE/DX = -0.003 ! ! D36 D(9,11,14,16) -51.061 -23.6042 -58.229 -DE/DX = -0.002 ! ! D37 D(12,11,14,7) 51.061 23.6042 58.229 -DE/DX = 0.002 ! ! D38 D(12,11,14,15) -43.8009 -21.365 -62.8378 -DE/DX = -0.001 ! ! D39 D(12,11,14,16) 180.0 -180.0 180.0 -DE/DX = 0.0 ! ! D40 D(13,11,14,7) -85.1381 -135.0308 -58.9332 -DE/DX = 0.003 ! ! D41 D(13,11,14,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 43.8009 21.365 62.8378 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065056 0.381414 0.087425 2 1 0 1.082591 0.077247 1.116761 3 1 0 2.002664 0.334608 -0.428140 4 6 0 -1.742934 -1.679540 -0.603456 5 1 0 -2.680542 -1.632734 -0.087891 6 1 0 -1.760469 -1.375373 -1.632792 7 6 0 -0.635133 -2.272273 -0.032420 8 1 0 -0.691117 -2.472997 1.024672 9 6 0 -0.042744 0.974147 -0.483611 10 1 0 0.013240 1.174871 -1.540703 11 6 0 -1.184928 1.408302 0.155045 12 1 0 -1.345779 1.271565 1.206551 13 1 0 -1.902251 1.988066 -0.390228 14 6 0 0.507050 -2.706428 -0.671076 15 1 0 1.224373 -3.286192 -0.125803 16 1 0 0.667901 -2.569691 -1.722582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073480 0.000000 3 H 1.071030 1.816449 0.000000 4 C 3.551008 3.745536 4.256411 0.000000 5 H 4.256411 4.305391 5.091034 1.071030 0.000000 6 H 3.745536 4.213447 4.305391 1.073480 1.816449 7 C 3.153897 3.129127 3.729665 1.380086 2.143778 8 H 3.479977 3.107775 4.153284 2.094443 2.429331 9 C 1.380086 2.152208 2.143778 3.153897 3.729665 10 H 2.094443 3.067638 2.429331 3.479977 4.153284 11 C 2.474167 2.799687 3.413747 3.228229 3.397614 12 H 2.803023 2.707663 3.842157 3.484663 3.448496 13 H 3.407990 3.851172 4.240722 3.677252 3.715823 14 C 3.228229 3.358043 3.397614 2.474167 3.413747 15 H 3.677252 3.588424 3.715823 3.407990 4.240722 16 H 3.484663 3.903859 3.448496 2.803023 3.842157 6 7 8 9 10 6 H 0.000000 7 C 2.152208 0.000000 8 H 3.067638 1.077436 0.000000 9 C 3.129127 3.330728 3.818129 0.000000 10 H 3.107775 3.818129 4.514888 1.077436 0.000000 11 C 3.358043 3.726131 4.008065 1.378751 2.089415 12 H 3.903859 3.820845 3.805707 2.154763 3.066543 13 H 3.588424 4.459160 4.834239 2.120027 2.377811 14 C 2.799687 1.378751 2.089415 3.726131 4.008065 15 H 3.851172 2.120027 2.377811 4.459160 4.834239 16 H 2.707663 2.154763 3.066543 3.820845 3.805707 11 12 13 14 15 11 C 0.000000 12 H 1.072491 0.000000 13 H 1.071448 1.836502 0.000000 14 C 4.525071 4.773142 5.284116 0.000000 15 H 5.284116 5.399444 6.137059 1.071448 0.000000 16 H 4.773142 5.233544 5.399444 1.072491 1.836502 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403995 1.030477 0.345440 2 1 0 1.421530 0.726310 1.374776 3 1 0 2.341603 0.983671 -0.170124 4 6 0 -1.403995 -1.030477 -0.345440 5 1 0 -2.341603 -0.983671 0.170124 6 1 0 -1.421530 -0.726310 -1.374776 7 6 0 -0.296195 -1.623210 0.225596 8 1 0 -0.352178 -1.823934 1.282688 9 6 0 0.296195 1.623210 -0.225596 10 1 0 0.352178 1.823934 -1.282688 11 6 0 -0.845989 2.057365 0.413060 12 1 0 -1.006840 1.920628 1.464567 13 1 0 -1.563312 2.637129 -0.132212 14 6 0 0.845989 -2.057365 -0.413060 15 1 0 1.563312 -2.637129 0.132212 16 1 0 1.006840 -1.920628 -1.464567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7556143 2.0954369 1.6155321 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18632 -11.18632 -11.16973 -11.16963 -11.16237 Alpha occ. eigenvalues -- -11.16234 -1.06604 -1.05597 -0.91368 -0.90465 Alpha occ. eigenvalues -- -0.75213 -0.74977 -0.64936 -0.64896 -0.60220 Alpha occ. eigenvalues -- -0.59944 -0.53564 -0.53553 -0.50079 -0.49510 Alpha occ. eigenvalues -- -0.43429 -0.36489 -0.19543 Alpha virt. eigenvalues -- 0.01438 0.23451 0.24673 0.28408 0.28966 Alpha virt. eigenvalues -- 0.31674 0.32758 0.33270 0.34982 0.38017 Alpha virt. eigenvalues -- 0.38340 0.39506 0.41181 0.53763 0.54021 Alpha virt. eigenvalues -- 0.59920 0.60090 0.85979 0.86462 0.89413 Alpha virt. eigenvalues -- 0.92303 0.93288 0.96809 1.03830 1.04404 Alpha virt. eigenvalues -- 1.04841 1.08087 1.10013 1.10801 1.11995 Alpha virt. eigenvalues -- 1.13340 1.24428 1.28536 1.30982 1.31683 Alpha virt. eigenvalues -- 1.34901 1.35492 1.37569 1.39238 1.41933 Alpha virt. eigenvalues -- 1.42766 1.54091 1.55758 1.59986 1.69687 Alpha virt. eigenvalues -- 1.72910 1.79265 1.82714 1.93533 2.10728 Alpha virt. eigenvalues -- 2.18449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298711 0.395578 0.393524 -0.016642 0.000011 0.000154 2 H 0.395578 0.468519 -0.022811 0.000154 0.000000 0.000003 3 H 0.393524 -0.022811 0.464721 0.000011 0.000000 0.000000 4 C -0.016642 0.000154 0.000011 5.298711 0.393524 0.395578 5 H 0.000011 0.000000 0.000000 0.393524 0.464721 -0.022811 6 H 0.000154 0.000003 0.000000 0.395578 -0.022811 0.468519 7 C -0.006837 0.000231 -0.000054 0.435980 -0.047495 -0.051886 8 H 0.000324 0.000128 -0.000001 -0.039055 -0.001717 0.002060 9 C 0.435980 -0.051886 -0.047495 -0.006837 -0.000054 0.000231 10 H -0.039055 0.002060 -0.001717 0.000324 -0.000001 0.000128 11 C -0.086599 0.000996 0.002083 0.042065 0.000065 -0.000186 12 H 0.001464 0.001362 0.000000 0.000121 0.000036 0.000004 13 H 0.002253 0.000010 -0.000050 0.000415 -0.000001 0.000001 14 C 0.042065 -0.000186 0.000065 -0.086599 0.002083 0.000996 15 H 0.000415 0.000001 -0.000001 0.002253 -0.000050 0.000010 16 H 0.000121 0.000004 0.000036 0.001464 0.000000 0.001362 7 8 9 10 11 12 1 C -0.006837 0.000324 0.435980 -0.039055 -0.086599 0.001464 2 H 0.000231 0.000128 -0.051886 0.002060 0.000996 0.001362 3 H -0.000054 -0.000001 -0.047495 -0.001717 0.002083 0.000000 4 C 0.435980 -0.039055 -0.006837 0.000324 0.042065 0.000121 5 H -0.047495 -0.001717 -0.000054 -0.000001 0.000065 0.000036 6 H -0.051886 0.002060 0.000231 0.000128 -0.000186 0.000004 7 C 5.193388 0.402190 -0.007077 0.000048 -0.000444 0.000030 8 H 0.402190 0.459033 0.000048 0.000002 -0.000054 0.000014 9 C -0.007077 0.000048 5.193388 0.402190 0.437526 -0.046738 10 H 0.000048 0.000002 0.402190 0.459033 -0.043843 0.001956 11 C -0.000444 -0.000054 0.437526 -0.043843 5.273437 0.390299 12 H 0.000030 0.000014 -0.046738 0.001956 0.390299 0.447358 13 H 0.000004 0.000000 -0.049849 -0.001607 0.389977 -0.020107 14 C 0.437526 -0.043843 -0.000444 -0.000054 -0.000765 0.000000 15 H -0.049849 -0.001607 0.000004 0.000000 -0.000002 0.000000 16 H -0.046738 0.001956 0.000030 0.000014 0.000000 0.000000 13 14 15 16 1 C 0.002253 0.042065 0.000415 0.000121 2 H 0.000010 -0.000186 0.000001 0.000004 3 H -0.000050 0.000065 -0.000001 0.000036 4 C 0.000415 -0.086599 0.002253 0.001464 5 H -0.000001 0.002083 -0.000050 0.000000 6 H 0.000001 0.000996 0.000010 0.001362 7 C 0.000004 0.437526 -0.049849 -0.046738 8 H 0.000000 -0.043843 -0.001607 0.001956 9 C -0.049849 -0.000444 0.000004 0.000030 10 H -0.001607 -0.000054 0.000000 0.000014 11 C 0.389977 -0.000765 -0.000002 0.000000 12 H -0.020107 0.000000 0.000000 0.000000 13 H 0.456167 -0.000002 0.000000 0.000000 14 C -0.000002 5.273437 0.389977 0.390299 15 H 0.000000 0.389977 0.456167 -0.020107 16 H 0.000000 0.390299 -0.020107 0.447358 Mulliken atomic charges: 1 1 C -0.421467 2 H 0.205838 3 H 0.211689 4 C -0.421467 5 H 0.211689 6 H 0.205838 7 C -0.259017 8 H 0.220522 9 C -0.259017 10 H 0.220522 11 C -0.404554 12 H 0.224200 13 H 0.222788 14 C -0.404554 15 H 0.222788 16 H 0.224200 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003940 2 H 0.000000 3 H 0.000000 4 C -0.003940 5 H 0.000000 6 H 0.000000 7 C -0.038494 8 H 0.000000 9 C -0.038494 10 H 0.000000 11 C 0.042434 12 H 0.000000 13 H 0.000000 14 C 0.042434 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 788.3602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4941 YY= -40.3454 ZZ= -35.8504 XY= -4.0355 XZ= -1.0285 YZ= -1.4365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4026 YY= -2.4488 ZZ= 2.0462 XY= -4.0355 XZ= -1.0285 YZ= -1.4365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -296.5919 YYYY= -721.0466 ZZZZ= -95.0765 XXXY= -2.9835 XXXZ= -5.7791 YYYX= -39.2911 YYYZ= -48.2765 ZZZX= -3.7649 ZZZY= -29.8236 XXYY= -159.3307 XXZZ= -67.3359 YYZZ= -125.5939 XXYZ= -14.2907 YYXZ= -5.2800 ZZXY= -2.6122 N-N= 2.078781015549D+02 E-N=-9.535637393287D+02 KE= 2.308464988032D+02 Symmetry AG KE= 1.142275825973D+02 Symmetry AU KE= 1.166189162059D+02 Atom 4 needs constant BL= 5.9365219300 but is 3.5510081012 Input z-matrix variables are not compatible with final structure. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Wed Feb 16 19:09:22 2011. Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1