Entering Link 1 = C:\G03W\l1.exe PID= 4588. 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 14-Feb-2011 ****************************************** %chk=//icfs16.cc.ic.ac.uk/lcs08/COMPPHYS/Boat tryagin/1stopt.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,27=202/3(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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 7 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.31614 B2 1.5089 B3 1.55284 B4 1.50889 B5 1.31615 B6 1.07338 B7 1.07693 B8 1.07693 B9 1.07464 B10 1.07338 B11 1.07464 B12 1.08557 B13 1.08476 B14 1.08476 B15 1.08555 A1 124.81016 A2 100. A3 100. A4 124.80754 A5 121.86603 A6 119.67854 A7 115.50711 A8 121.82245 A9 121.86643 A10 121.82309 A11 112.73564 A12 112.8463 A13 112.31934 A14 111.2002 D1 -114.67779 D2 0. D3 114.68598 D4 179.10897 D5 -178.94583 D6 -64.26851 D7 1.09523 D8 -179.10682 D9 179.82079 D10 127.15735 D11 4.84463 D12 119.90639 D13 -119.29498 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 1 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 6 A10 5 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 1 A13 2 D12 0 H 4 B15 1 A14 2 D13 0 Variables: B1 1.50889 B2 1.31615 B3 3.35954 B4 1.31614 B5 1.5089 B6 1.08555 B7 1.07693 B8 1.07693 B9 1.08476 B10 1.08557 B11 1.08476 B12 1.07338 B13 1.07464 B14 1.07464 B15 1.07338 A1 124.80754 A2 59.60098 A3 31.78651 A4 124.81016 A5 111.2002 A6 115.50711 A7 119.67854 A8 112.8463 A9 112.73564 A10 112.31934 A11 121.86643 A12 121.82245 A13 100.23482 A14 136.07684 D1 94.87943 D2 88.62307 D3 51.7415 D4 -119.29498 D5 -64.26851 D6 -127.20433 D7 4.84463 D8 127.15735 D9 119.90639 D10 -179.10682 D11 1.09523 D12 -134.83679 D13 11.96263 Iteration 1 RMS(Cart)= 0.08485941 RMS(Int)= 0.22010999 Iteration 2 RMS(Cart)= 0.05234389 RMS(Int)= 0.15831580 Iteration 3 RMS(Cart)= 0.05585532 RMS(Int)= 0.10827940 Iteration 4 RMS(Cart)= 0.05797273 RMS(Int)= 0.06626921 Iteration 5 RMS(Cart)= 0.05011869 RMS(Int)= 0.03196836 Iteration 6 RMS(Cart)= 0.03671110 RMS(Int)= 0.01694992 Iteration 7 RMS(Cart)= 0.00064106 RMS(Int)= 0.01694594 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.01694594 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01694594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3161 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0795 1.0734 1.0855 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4125 1.5089 1.3161 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.3897 1.5528 3.2266 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4125 1.5089 1.3161 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0795 1.0855 1.0734 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4125 1.3161 1.5089 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.3897 3.2266 1.5528 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 120.4497 121.866 112.736 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 119.4351 121.8231 112.8461 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 113.5872 116.3106 107.7143 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 124.7672 124.8102 124.8075 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 117.6139 119.6785 115.5071 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.6115 115.5036 119.6772 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 82.1787 100.0 64.0988 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 120.4504 112.7356 121.8664 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 119.4313 112.8463 121.8225 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 103.7941 111.199 98.0737 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 110.1072 112.3205 108.8577 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 113.5857 107.7145 116.3108 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 82.1826 100.0 64.1046 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 110.0908 112.3193 108.8289 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 103.7974 111.2002 98.0782 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 119.4358 112.8474 121.8231 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 120.4489 112.7347 121.866 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 113.5873 107.7143 116.3106 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 124.7671 124.8075 124.8102 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.614 115.5071 119.6785 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 117.6116 119.6772 115.5036 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 119.4313 121.8225 112.8463 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 120.4504 121.8664 112.7356 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 113.5857 116.3108 107.7145 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 82.1824 64.104 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 103.7972 98.0777 111.2002 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 110.0912 108.83 112.3193 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 82.179 64.0994 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 110.1066 108.8566 112.3205 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 103.7944 98.0742 111.199 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -153.3306 179.109 -127.1476 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 27.688 0.1631 53.8979 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -3.4842 -1.0702 -4.835 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 177.5344 179.9839 176.2105 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -105.2187 -114.6778 -95.885 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 153.3363 127.1574 -179.1068 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 3.5002 4.8446 1.0952 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 73.7628 64.3075 83.0289 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -27.6822 -53.8574 -0.1929 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -177.5183 -176.1701 -179.9908 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) 0.0014 0.0 0.0019 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 118.5552 119.9064 116.9864 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -119.5369 -119.295 -121.5881 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 119.5407 119.2956 121.5952 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -121.9056 -120.798 -121.4203 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) 0.0023 0.0006 0.0052 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -118.5468 -119.9056 -116.9705 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) 0.0069 0.0008 0.014 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 121.9148 120.7994 121.4395 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 105.218 114.686 95.8772 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -73.7634 -64.2685 -83.0686 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -3.4844 -4.8356 -1.0702 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 177.5342 176.2099 179.9839 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -153.3308 -127.1482 179.109 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 27.6878 53.8973 0.1631 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 3.5003 1.0952 4.8446 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 153.3364 -179.1068 127.1574 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -177.5183 -179.9908 -176.1701 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -27.6822 -0.1929 -53.8574 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 105.2186 95.8782 114.686 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -73.7628 -83.0676 -64.2685 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 0.0017 0.0013 0.0015 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -118.5467 -116.9716 -119.9041 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 119.5409 121.5943 119.2971 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -119.5374 -121.589 -119.295 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 121.9142 121.4381 120.7994 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) 0.0018 0.004 0.0006 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 118.5546 116.9853 119.9064 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) 0.0062 0.0124 0.0008 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -121.9062 -121.4217 -120.798 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -105.2181 -95.884 -114.6778 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 73.7633 83.0299 64.3075 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039813 -0.433560 0.061349 2 6 0 0.054707 -0.003037 1.403336 3 6 0 1.251014 0.398349 2.038124 4 6 0 1.030707 -1.740076 3.081835 5 6 0 -0.130159 -1.797548 2.279151 6 6 0 -0.260059 -2.572005 1.105030 7 1 0 -0.962759 -0.318180 -0.486466 8 1 0 -0.848497 0.004933 1.989798 9 1 0 -0.972161 -1.194976 2.575324 10 1 0 0.550841 -3.217725 0.802967 11 1 0 -1.230461 -2.917336 0.782025 12 1 0 0.839504 -0.415310 -0.564934 13 1 0 1.225556 1.092071 2.864784 14 1 0 2.166415 0.440140 1.467113 15 1 0 1.877850 -2.362307 2.834978 16 1 0 0.957747 -1.507049 4.133319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412520 0.000000 3 C 2.503187 1.412522 0.000000 4 C 3.460684 2.605233 2.389713 0.000000 5 C 2.605240 2.005367 2.605320 1.412520 0.000000 6 C 2.389713 2.605314 3.460782 2.503186 1.412522 7 H 1.079464 2.169309 3.433330 4.327640 3.245056 8 H 2.136624 1.076930 2.136600 2.787294 1.961804 9 H 2.787310 1.961818 2.787432 2.136625 1.076930 10 H 2.941164 3.307690 3.884823 2.758072 2.158654 11 H 2.847132 3.245122 4.327733 3.433358 2.169327 12 H 1.079704 2.158694 2.758131 3.884648 3.307514 13 H 3.433360 2.169328 1.079475 2.847127 3.245123 14 H 2.758073 2.158653 1.079702 2.941173 3.307703 15 H 3.884651 3.307507 2.940939 1.079704 2.158702 16 H 4.327637 3.245049 2.847172 1.079464 2.169301 6 7 8 9 10 6 C 0.000000 7 H 2.847170 0.000000 8 H 2.787416 2.499868 0.000000 9 H 2.136600 3.184873 1.340864 0.000000 10 H 1.079702 3.515819 3.708402 3.090680 0.000000 11 H 1.079475 2.904539 3.185007 2.499833 1.806574 12 H 2.940945 1.806583 3.090729 3.708265 3.131775 13 H 4.327729 4.243631 2.499833 3.185017 4.825005 14 H 3.884829 3.766065 3.090679 3.708422 4.053535 15 H 2.758142 4.824884 3.708251 3.090735 2.573279 16 H 3.433324 5.142389 3.184853 2.499856 3.766063 11 12 13 14 15 11 H 0.000000 12 H 3.515564 0.000000 13 H 5.142494 3.766191 0.000000 14 H 4.825013 2.573267 1.806574 0.000000 15 H 3.766201 4.053192 3.515551 3.131778 0.000000 16 H 4.243623 4.824879 2.904536 3.515832 1.806584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194046 1.252334 -0.197736 2 6 0 1.002680 0.000608 0.428183 3 6 0 1.195669 -1.250853 -0.197772 4 6 0 -1.194044 -1.252333 -0.197741 5 6 0 -1.002686 -0.000608 0.428182 6 6 0 -1.195666 1.250853 -0.197776 7 1 0 1.450935 2.122697 0.386832 8 1 0 0.670422 0.000356 1.452576 9 1 0 -0.670442 -0.000357 1.452581 10 1 0 -1.566837 1.285606 -1.211078 11 1 0 -1.453603 2.120933 0.386770 12 1 0 1.564937 1.287660 -1.211123 13 1 0 1.453598 -2.120934 0.386776 14 1 0 1.566854 -1.285606 -1.211069 15 1 0 -1.564923 -1.287672 -1.211132 16 1 0 -1.450937 -2.122689 0.386835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173105 3.9178059 2.3842570 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5756142861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.442712092 A.U. after 11 cycles Convg = 0.3581D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 46 vectors were produced by pass 4. 8 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 249 with in-core refinement. Isotropic polarizability for W= 0.000000 78.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17341 -11.17235 -11.17150 -11.17108 -11.17058 Alpha occ. eigenvalues -- -11.17031 -1.10981 -1.01756 -0.92856 -0.87978 Alpha occ. eigenvalues -- -0.81922 -0.71517 -0.66627 -0.61344 -0.60487 Alpha occ. eigenvalues -- -0.56937 -0.53893 -0.53811 -0.51160 -0.49306 Alpha occ. eigenvalues -- -0.45415 -0.27055 -0.24891 Alpha virt. eigenvalues -- 0.10720 0.11347 0.24323 0.29530 0.31162 Alpha virt. eigenvalues -- 0.31969 0.34950 0.35066 0.36365 0.36566 Alpha virt. eigenvalues -- 0.37152 0.39873 0.48493 0.50256 0.54408 Alpha virt. eigenvalues -- 0.57973 0.62469 0.82478 0.85915 0.95257 Alpha virt. eigenvalues -- 0.96756 0.98254 1.02409 1.02929 1.03741 Alpha virt. eigenvalues -- 1.04896 1.06989 1.10981 1.16306 1.23462 Alpha virt. eigenvalues -- 1.25110 1.25136 1.26112 1.31593 1.32218 Alpha virt. eigenvalues -- 1.36003 1.36207 1.36923 1.37620 1.38152 Alpha virt. eigenvalues -- 1.45305 1.45424 1.60310 1.62375 1.77642 Alpha virt. eigenvalues -- 1.78646 1.79173 2.06669 2.13625 2.38470 Alpha virt. eigenvalues -- 3.02233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268605 0.469834 -0.075097 -0.004824 -0.061394 0.032011 2 C 0.469834 5.846689 0.469832 -0.061394 -0.501924 -0.061386 3 C -0.075097 0.469832 5.268581 0.032010 -0.061386 -0.004823 4 C -0.004824 -0.061394 0.032010 5.268604 0.469834 -0.075098 5 C -0.061394 -0.501924 -0.061386 0.469834 5.846696 0.469831 6 C 0.032011 -0.061386 -0.004823 -0.075098 0.469831 5.268581 7 H 0.391520 -0.048750 0.002046 -0.000019 0.000564 -0.001841 8 H -0.044259 0.419910 -0.044261 0.001594 -0.038668 0.001595 9 H 0.001595 -0.038669 0.001595 -0.044259 0.419911 -0.044261 10 H -0.001022 0.001205 0.000146 0.000211 -0.052647 0.395341 11 H -0.001841 0.000564 -0.000019 0.002046 -0.048747 0.391518 12 H 0.395342 -0.052641 0.000211 0.000146 0.001205 -0.001026 13 H 0.002046 -0.048747 0.391518 -0.001841 0.000564 -0.000019 14 H 0.000211 -0.052647 0.395341 -0.001022 0.001205 0.000146 15 H 0.000146 0.001205 -0.001026 0.395342 -0.052640 0.000211 16 H -0.000019 0.000564 -0.001841 0.391520 -0.048751 0.002046 7 8 9 10 11 12 1 C 0.391520 -0.044259 0.001595 -0.001022 -0.001841 0.395342 2 C -0.048750 0.419910 -0.038669 0.001205 0.000564 -0.052641 3 C 0.002046 -0.044261 0.001595 0.000146 -0.000019 0.000211 4 C -0.000019 0.001594 -0.044259 0.000211 0.002046 0.000146 5 C 0.000564 -0.038668 0.419911 -0.052647 -0.048747 0.001205 6 C -0.001841 0.001595 -0.044261 0.395341 0.391518 -0.001026 7 H 0.468068 -0.001322 0.000112 0.000005 -0.000129 -0.025690 8 H -0.001322 0.482050 -0.020298 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020298 0.482048 0.002058 -0.001322 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470248 -0.025693 -0.000146 11 H -0.000129 0.000112 -0.001322 -0.025693 0.468072 0.000005 12 H -0.025690 0.002058 -0.000068 -0.000146 0.000005 0.470238 13 H -0.000051 -0.001322 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002059 -0.000068 -0.000015 0.000001 0.001568 15 H 0.000001 -0.000068 0.002058 0.001568 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001322 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002046 0.000211 0.000146 -0.000019 2 C -0.048747 -0.052647 0.001205 0.000564 3 C 0.391518 0.395341 -0.001026 -0.001841 4 C -0.001841 -0.001022 0.395342 0.391520 5 C 0.000564 0.001205 -0.052640 -0.048751 6 C -0.000019 0.000146 0.000211 0.002046 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001322 0.002059 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001322 10 H 0.000001 -0.000015 0.001568 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001568 -0.000015 0.000001 13 H 0.468072 -0.025693 0.000005 -0.000129 14 H -0.025693 0.470249 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470236 -0.025690 16 H -0.000129 0.000005 -0.025690 0.468070 Mulliken atomic charges: 1 1 C -0.372852 2 C -0.343647 3 C -0.372827 4 C -0.372850 5 C -0.343653 6 C -0.372825 7 H 0.215475 8 H 0.240778 9 H 0.240779 10 H 0.208797 11 H 0.215473 12 H 0.208802 13 H 0.215473 14 H 0.208797 15 H 0.208803 16 H 0.215475 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051426 2 C -0.102868 3 C 0.051443 4 C 0.051428 5 C -0.102874 6 C 0.051446 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.089324 2 C -0.173536 3 C 0.089412 4 C 0.089327 5 C -0.173549 6 C 0.089417 7 H 0.011118 8 H 0.024127 9 H 0.024128 10 H -0.025783 11 H 0.011108 12 H -0.025768 13 H 0.011109 14 H -0.025783 15 H -0.025767 16 H 0.011116 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.074674 2 C -0.149410 3 C 0.074738 4 C 0.074677 5 C -0.149421 6 C 0.074742 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 592.0971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3225 Tot= 0.3225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1621 YY= -36.8526 ZZ= -36.6166 XY= -0.0043 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2850 YY= 2.0245 ZZ= 2.2605 XY= -0.0043 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0001 ZZZ= -0.1951 XYY= 0.0000 XXY= 0.0000 XXZ= -5.9820 XZZ= -0.0001 YZZ= 0.0000 YYZ= 2.9548 XYZ= -0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.2609 YYYY= -329.6618 ZZZZ= -91.0926 XXXY= -0.0610 XXXZ= -0.0002 YYYX= 0.0145 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.5155 XXZZ= -74.7603 YYZZ= -71.5618 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0004 N-N= 2.285756142861D+02 E-N=-9.951047355482D+02 KE= 2.310852708766D+02 Exact polarizability: 89.628 -0.006 96.959 0.000 0.000 49.823 Approx polarizability: 68.742 -0.024 105.862 0.000 0.000 48.335 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008882760 0.025491634 0.036078142 2 6 0.040070541 0.137081690 -0.083840669 3 6 -0.033974916 -0.002112818 -0.029536949 4 6 -0.035414448 -0.016209193 -0.022658705 5 6 0.010019278 -0.154606050 0.058507379 6 6 0.007421164 0.011402247 0.042966181 7 1 -0.001682114 -0.013022081 0.009305654 8 1 0.011583403 0.045315741 -0.026635300 9 1 0.001768519 -0.049986320 0.019882593 10 1 0.001076313 0.008034402 -0.000004742 11 1 0.001250864 0.015385194 -0.004553513 12 1 -0.000271031 -0.004997272 0.006367642 13 1 -0.003904688 -0.014456769 0.005895456 14 1 -0.003589673 -0.007155082 0.001276030 15 1 -0.002259432 0.005882083 -0.005088991 16 1 -0.000976540 0.013952595 -0.007960208 ------------------------------------------------------------------- Cartesian Forces: Max 0.154606050 RMS 0.038206868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092834111 RMS 0.031532967 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.14453 -0.04543 -0.03400 -0.02193 0.01293 Eigenvalues --- 0.01368 0.01699 0.02437 0.02491 0.02618 Eigenvalues --- 0.02785 0.02818 0.03143 0.03207 0.03363 Eigenvalues --- 0.05663 0.05915 0.06101 0.06136 0.06144 Eigenvalues --- 0.07092 0.07433 0.07508 0.12892 0.13480 Eigenvalues --- 0.13712 0.13892 0.25854 0.35872 0.36382 Eigenvalues --- 0.37685 0.38060 0.38200 0.38244 0.38489 Eigenvalues --- 0.38750 0.38896 0.38899 0.38929 0.41072 Eigenvalues --- 0.45423 0.684041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.06609 0.00416 0.00346 -0.06609 0.00000 R6 R7 R8 R9 R10 1 0.57360 -0.00417 -0.00346 -0.06609 -0.00346 R11 R12 R13 R14 R15 1 -0.00416 0.06609 0.00000 0.00346 0.00417 R16 A1 A2 A3 A4 1 -0.57360 -0.02827 -0.02761 -0.02608 -0.00001 A5 A6 A7 A8 A9 1 -0.01312 0.01313 -0.11186 0.02827 0.02760 A10 A11 A12 A13 A14 1 -0.04187 -0.00826 0.02609 -0.11184 -0.00834 A15 A16 A17 A18 A19 1 -0.04186 0.02760 0.02828 0.02608 0.00001 A20 A21 A22 A23 A24 1 0.01312 -0.01313 -0.02760 -0.02827 -0.02609 A25 A26 A27 A28 A29 1 0.11185 0.04186 0.00834 0.11186 0.00826 A30 D1 D2 D3 D4 1 0.04187 0.16962 0.16960 -0.01326 -0.01328 D5 D6 D7 D8 D9 1 0.05644 0.16960 -0.01321 0.05622 0.16938 D10 D11 D12 D13 D14 1 -0.01343 0.00001 -0.00915 -0.00703 0.00705 D15 D16 D17 D18 D19 1 -0.00211 0.00002 0.00920 0.00004 0.00217 D20 D21 D22 D23 D24 1 -0.05649 -0.05647 0.01326 0.01328 -0.16962 D25 D26 D27 D28 D29 1 -0.16960 0.01321 -0.16960 0.01343 -0.16938 D30 D31 D32 D33 D34 1 0.05649 0.05646 0.00000 -0.00919 -0.00704 D35 D36 D37 D38 D39 1 0.00703 -0.00216 -0.00001 0.00916 -0.00004 D40 D41 D42 1 0.00211 -0.05644 -0.05622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06609 0.06609 0.00000 -0.14453 2 R2 0.00416 0.00416 0.00000 -0.04543 3 R3 0.00346 0.00346 -0.01705 -0.03400 4 R4 -0.06609 -0.06609 0.00000 -0.02193 5 R5 0.00000 0.00000 0.00000 0.01293 6 R6 0.57360 0.57360 0.00000 0.01368 7 R7 -0.00417 -0.00417 0.00000 0.01699 8 R8 -0.00346 -0.00346 0.00718 0.02437 9 R9 -0.06609 -0.06609 0.00000 0.02491 10 R10 -0.00346 -0.00346 0.00000 0.02618 11 R11 -0.00416 -0.00416 0.00000 0.02785 12 R12 0.06609 0.06609 -0.00001 0.02818 13 R13 0.00000 0.00000 -0.01556 0.03143 14 R14 0.00346 0.00346 0.00000 0.03207 15 R15 0.00417 0.00417 0.00000 0.03363 16 R16 -0.57360 -0.57360 0.00000 0.05663 17 A1 -0.02827 -0.02827 0.00000 0.05915 18 A2 -0.02761 -0.02761 0.00665 0.06101 19 A3 -0.02608 -0.02608 0.00119 0.06136 20 A4 -0.00001 -0.00001 0.00000 0.06144 21 A5 -0.01312 -0.01312 0.00000 0.07092 22 A6 0.01313 0.01313 0.00001 0.07433 23 A7 -0.11186 -0.11186 -0.00464 0.07508 24 A8 0.02827 0.02827 0.00000 0.12892 25 A9 0.02760 0.02760 0.00001 0.13480 26 A10 -0.04187 -0.04187 0.00000 0.13712 27 A11 -0.00826 -0.00826 -0.01655 0.13892 28 A12 0.02609 0.02609 0.00000 0.25854 29 A13 -0.11184 -0.11184 0.00000 0.35872 30 A14 -0.00834 -0.00834 0.02457 0.36382 31 A15 -0.04186 -0.04186 0.00001 0.37685 32 A16 0.02760 0.02760 0.00000 0.38060 33 A17 0.02828 0.02828 0.00000 0.38200 34 A18 0.02608 0.02608 0.00000 0.38244 35 A19 0.00001 0.00001 -0.00147 0.38489 36 A20 0.01312 0.01312 0.00000 0.38750 37 A21 -0.01313 -0.01313 -0.00160 0.38896 38 A22 -0.02760 -0.02760 -0.00033 0.38899 39 A23 -0.02827 -0.02827 0.00000 0.38929 40 A24 -0.02609 -0.02609 0.00000 0.41072 41 A25 0.11185 0.11185 -0.02200 0.45423 42 A26 0.04186 0.04186 0.14092 0.68404 43 A27 0.00834 0.00834 0.000001000.00000 44 A28 0.11186 0.11186 0.000001000.00000 45 A29 0.00826 0.00826 0.000001000.00000 46 A30 0.04187 0.04187 0.000001000.00000 47 D1 0.16962 0.16962 0.000001000.00000 48 D2 0.16960 0.16960 0.000001000.00000 49 D3 -0.01326 -0.01326 0.000001000.00000 50 D4 -0.01328 -0.01328 0.000001000.00000 51 D5 0.05644 0.05644 0.000001000.00000 52 D6 0.16960 0.16960 0.000001000.00000 53 D7 -0.01321 -0.01321 0.000001000.00000 54 D8 0.05622 0.05622 0.000001000.00000 55 D9 0.16938 0.16938 0.000001000.00000 56 D10 -0.01343 -0.01343 0.000001000.00000 57 D11 0.00001 0.00001 0.000001000.00000 58 D12 -0.00915 -0.00915 0.000001000.00000 59 D13 -0.00703 -0.00703 0.000001000.00000 60 D14 0.00705 0.00705 0.000001000.00000 61 D15 -0.00211 -0.00211 0.000001000.00000 62 D16 0.00002 0.00002 0.000001000.00000 63 D17 0.00920 0.00920 0.000001000.00000 64 D18 0.00004 0.00004 0.000001000.00000 65 D19 0.00217 0.00217 0.000001000.00000 66 D20 -0.05649 -0.05649 0.000001000.00000 67 D21 -0.05647 -0.05647 0.000001000.00000 68 D22 0.01326 0.01326 0.000001000.00000 69 D23 0.01328 0.01328 0.000001000.00000 70 D24 -0.16962 -0.16962 0.000001000.00000 71 D25 -0.16960 -0.16960 0.000001000.00000 72 D26 0.01321 0.01321 0.000001000.00000 73 D27 -0.16960 -0.16960 0.000001000.00000 74 D28 0.01343 0.01343 0.000001000.00000 75 D29 -0.16938 -0.16938 0.000001000.00000 76 D30 0.05649 0.05649 0.000001000.00000 77 D31 0.05646 0.05646 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00919 -0.00919 0.000001000.00000 80 D34 -0.00704 -0.00704 0.000001000.00000 81 D35 0.00703 0.00703 0.000001000.00000 82 D36 -0.00216 -0.00216 0.000001000.00000 83 D37 -0.00001 -0.00001 0.000001000.00000 84 D38 0.00916 0.00916 0.000001000.00000 85 D39 -0.00004 -0.00004 0.000001000.00000 86 D40 0.00211 0.00211 0.000001000.00000 87 D41 -0.05644 -0.05644 0.000001000.00000 88 D42 -0.05622 -0.05622 0.000001000.00000 RFO step: Lambda0=1.389166560D-14 Lambda=-5.15704923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.04857078 RMS(Int)= 0.00253502 Iteration 2 RMS(Cart)= 0.00260376 RMS(Int)= 0.00086748 Iteration 3 RMS(Cart)= 0.00001308 RMS(Int)= 0.00086746 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66928 -0.06454 0.00000 -0.00477 -0.00477 2.66451 R2 2.03989 -0.00468 0.00000 -0.00132 -0.00132 2.03857 R3 2.04035 -0.00400 0.00000 -0.00196 -0.00196 2.03839 R4 2.66928 -0.06455 0.00000 -0.00476 -0.00476 2.66452 R5 2.03510 -0.02388 0.00000 0.00087 0.00087 2.03597 R6 4.51590 0.09283 0.00000 -0.05279 -0.05279 4.46311 R7 2.03991 -0.00468 0.00000 -0.00132 -0.00132 2.03859 R8 2.04034 -0.00400 0.00000 -0.00195 -0.00195 2.03839 R9 2.66928 -0.06454 0.00000 -0.00477 -0.00477 2.66450 R10 2.04035 -0.00400 0.00000 -0.00195 -0.00195 2.03839 R11 2.03989 -0.00468 0.00000 -0.00132 -0.00132 2.03857 R12 2.66928 -0.06455 0.00000 -0.00476 -0.00476 2.66452 R13 2.03510 -0.02388 0.00000 0.00087 0.00087 2.03597 R14 2.04034 -0.00400 0.00000 -0.00195 -0.00195 2.03839 R15 2.03991 -0.00468 0.00000 -0.00132 -0.00132 2.03859 R16 4.51590 0.09283 0.00000 -0.05279 -0.05279 4.46311 A1 2.10224 -0.00504 0.00000 0.00612 0.00558 2.10782 A2 2.08454 -0.00779 0.00000 -0.00972 -0.00994 2.07459 A3 1.98247 0.01071 0.00000 0.00543 0.00569 1.98816 A4 2.17760 0.04552 0.00000 -0.06279 -0.06447 2.11313 A5 2.05275 -0.02295 0.00000 0.03076 0.03008 2.08283 A6 2.05271 -0.02295 0.00000 0.03079 0.03011 2.08282 A7 1.43429 0.03928 0.00000 0.03072 0.03356 1.46784 A8 2.10226 -0.00504 0.00000 0.00613 0.00559 2.10785 A9 2.08447 -0.00779 0.00000 -0.00974 -0.00996 2.07451 A10 1.81155 0.01083 0.00000 0.00065 -0.00099 1.81056 A11 1.92173 -0.04780 0.00000 -0.03486 -0.03536 1.88637 A12 1.98244 0.01071 0.00000 0.00544 0.00569 1.98814 A13 1.43436 0.03927 0.00000 0.03068 0.03352 1.46787 A14 1.92145 -0.04779 0.00000 -0.03483 -0.03533 1.88612 A15 1.81161 0.01083 0.00000 0.00066 -0.00099 1.81062 A16 2.08455 -0.00779 0.00000 -0.00973 -0.00995 2.07460 A17 2.10223 -0.00504 0.00000 0.00612 0.00559 2.10782 A18 1.98247 0.01071 0.00000 0.00543 0.00569 1.98816 A19 2.17760 0.04552 0.00000 -0.06279 -0.06446 2.11313 A20 2.05275 -0.02295 0.00000 0.03076 0.03008 2.08283 A21 2.05271 -0.02295 0.00000 0.03079 0.03011 2.08282 A22 2.08447 -0.00779 0.00000 -0.00974 -0.00996 2.07451 A23 2.10226 -0.00504 0.00000 0.00613 0.00559 2.10785 A24 1.98244 0.01071 0.00000 0.00544 0.00569 1.98814 A25 1.43435 0.03927 0.00000 0.03069 0.03352 1.46788 A26 1.81160 0.01083 0.00000 0.00066 -0.00099 1.81062 A27 1.92145 -0.04779 0.00000 -0.03484 -0.03534 1.88612 A28 1.43429 0.03927 0.00000 0.03072 0.03355 1.46784 A29 1.92172 -0.04780 0.00000 -0.03485 -0.03535 1.88637 A30 1.81155 0.01083 0.00000 0.00065 -0.00100 1.81056 D1 -2.67612 -0.02906 0.00000 -0.06458 -0.06344 -2.73956 D2 0.48325 -0.00237 0.00000 0.01988 0.02024 0.50349 D3 -0.06081 -0.03049 0.00000 -0.05914 -0.05901 -0.11982 D4 3.09856 -0.00380 0.00000 0.02532 0.02467 3.12323 D5 -1.83641 0.06419 0.00000 0.08276 0.08172 -1.75469 D6 2.67622 0.02906 0.00000 0.06456 0.06342 2.73964 D7 0.06109 0.03048 0.00000 0.05913 0.05900 0.12009 D8 1.28740 0.03750 0.00000 -0.00170 -0.00196 1.28544 D9 -0.48315 0.00237 0.00000 -0.01990 -0.02026 -0.50341 D10 -3.09828 0.00379 0.00000 -0.02533 -0.02468 -3.12296 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D12 2.06918 0.00308 0.00000 -0.00138 -0.00135 2.06783 D13 -2.08631 -0.00263 0.00000 -0.01257 -0.01291 -2.09923 D14 2.08638 0.00264 0.00000 0.01257 0.01291 2.09929 D15 -2.12765 0.00571 0.00000 0.01120 0.01157 -2.11608 D16 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D17 -2.06903 -0.00308 0.00000 0.00136 0.00133 -2.06771 D18 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D19 2.12781 -0.00572 0.00000 -0.01121 -0.01158 2.11623 D20 1.83640 -0.06419 0.00000 -0.08276 -0.08171 1.75469 D21 -1.28741 -0.03750 0.00000 0.00170 0.00196 -1.28545 D22 -0.06081 -0.03049 0.00000 -0.05914 -0.05901 -0.11982 D23 3.09856 -0.00379 0.00000 0.02532 0.02467 3.12322 D24 -2.67613 -0.02906 0.00000 -0.06457 -0.06343 -2.73956 D25 0.48324 -0.00237 0.00000 0.01988 0.02024 0.50348 D26 0.06109 0.03048 0.00000 0.05912 0.05899 0.12008 D27 2.67622 0.02906 0.00000 0.06456 0.06341 2.73964 D28 -3.09828 0.00379 0.00000 -0.02533 -0.02468 -3.12296 D29 -0.48315 0.00237 0.00000 -0.01990 -0.02026 -0.50340 D30 1.83641 -0.06419 0.00000 -0.08277 -0.08172 1.75469 D31 -1.28740 -0.03750 0.00000 0.00169 0.00196 -1.28545 D32 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D33 -2.06903 -0.00308 0.00000 0.00135 0.00132 -2.06771 D34 2.08638 0.00264 0.00000 0.01256 0.01290 2.09928 D35 -2.08632 -0.00263 0.00000 -0.01258 -0.01292 -2.09924 D36 2.12780 -0.00572 0.00000 -0.01122 -0.01158 2.11622 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 2.06917 0.00308 0.00000 -0.00138 -0.00135 2.06782 D39 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00009 D40 -2.12766 0.00571 0.00000 0.01120 0.01157 -2.11610 D41 -1.83640 0.06419 0.00000 0.08275 0.08171 -1.75469 D42 1.28741 0.03750 0.00000 -0.00170 -0.00196 1.28545 Item Value Threshold Converged? Maximum Force 0.092834 0.000450 NO RMS Force 0.031533 0.000300 NO Maximum Displacement 0.150233 0.001800 NO RMS Displacement 0.049729 0.001200 NO Predicted change in Energy=-3.039471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029840 -0.437713 0.086900 2 6 0 0.012136 0.042742 1.411848 3 6 0 1.236276 0.378262 2.025865 4 6 0 1.018565 -1.735164 3.057383 5 6 0 -0.178847 -1.811396 2.316791 6 6 0 -0.247512 -2.551154 1.118395 7 1 0 -0.927451 -0.347626 -0.504635 8 1 0 -0.894155 0.065714 1.993980 9 1 0 -1.026677 -1.220703 2.621801 10 1 0 0.599196 -3.153624 0.829191 11 1 0 -1.192357 -2.919617 0.750622 12 1 0 0.878579 -0.441323 -0.494728 13 1 0 1.266953 1.066540 2.855977 14 1 0 2.136437 0.369601 1.431593 15 1 0 1.857162 -2.342732 2.755478 16 1 0 1.001964 -1.505423 4.111270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409995 0.000000 3 C 2.455291 1.410004 0.000000 4 C 3.406803 2.623287 2.361778 0.000000 5 C 2.623285 2.072009 2.623321 1.409994 0.000000 6 C 2.361778 2.623323 3.406847 2.455293 1.410003 7 H 1.078765 2.169820 3.407647 4.289547 3.265497 8 H 2.153470 1.077389 2.153471 2.834164 2.034555 9 H 2.834163 2.034553 2.834217 2.153466 1.077388 10 H 2.884936 3.301648 3.783136 2.674460 2.149391 11 H 2.819897 3.265515 4.289581 3.407675 2.169848 12 H 1.078670 2.149436 2.674520 3.783003 3.301498 13 H 3.407674 2.169848 1.078774 2.819895 3.265513 14 H 2.674456 2.149392 1.078668 2.884938 3.301645 15 H 3.783013 3.301507 2.884725 1.078670 2.149441 16 H 4.289543 3.265494 2.819944 1.078765 2.169813 6 7 8 9 10 6 C 0.000000 7 H 2.819943 0.000000 8 H 2.834218 2.532792 0.000000 9 H 2.153468 3.247570 1.437564 0.000000 10 H 1.078668 3.461701 3.735099 3.097272 0.000000 11 H 1.078774 2.874192 3.247624 2.532798 1.808479 12 H 2.884724 1.808486 3.097311 3.734994 3.031072 13 H 4.289581 4.255466 2.532801 3.247623 4.729011 14 H 3.783136 3.694700 3.097275 3.735097 3.890901 15 H 2.674535 4.728938 3.735001 3.097312 2.439386 16 H 3.407645 5.135145 3.247561 2.532779 3.694703 11 12 13 14 15 11 H 0.000000 12 H 3.461447 0.000000 13 H 5.135189 3.694822 0.000000 14 H 4.729011 2.439368 1.808479 0.000000 15 H 3.694836 3.890607 3.461441 3.031075 0.000000 16 H 4.255460 4.728927 2.874190 3.461706 1.808486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180626 1.227883 -0.208667 2 6 0 1.036005 0.000205 0.469550 3 6 0 1.181152 -1.227407 -0.208691 4 6 0 -1.180626 -1.227884 -0.208667 5 6 0 -1.036004 -0.000205 0.469546 6 6 0 -1.181152 1.227409 -0.208690 7 1 0 1.436676 2.128004 0.327948 8 1 0 0.718781 0.000124 1.499179 9 1 0 -0.718783 -0.000124 1.499175 10 1 0 -1.515917 1.219334 -1.234064 11 1 0 -1.437516 2.127462 0.327907 12 1 0 1.515154 1.220038 -1.234121 13 1 0 1.437514 -2.127462 0.327905 14 1 0 1.515919 -1.219330 -1.234064 15 1 0 -1.515156 -1.220052 -1.234121 16 1 0 -1.436676 -2.127999 0.327959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3919413 3.8934639 2.4307482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0438078133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.472634505 A.U. after 11 cycles Convg = 0.2061D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796015 0.022630730 0.033844401 2 6 0.049069733 0.111433845 -0.078923796 3 6 -0.035707969 0.000148426 -0.019602869 4 6 -0.036688045 -0.009516716 -0.014886203 5 6 0.023490873 -0.136819741 0.042226121 6 6 -0.001798063 0.012973070 0.038571439 7 1 -0.001854723 -0.012053109 0.008298583 8 1 0.010774022 0.035544347 -0.021994246 9 1 0.002957657 -0.040347865 0.015049474 10 1 0.000334597 0.006839650 -0.000005888 11 1 0.000838766 0.014043625 -0.004431850 12 1 -0.000802168 -0.004157485 0.005373264 13 1 -0.003498529 -0.013113057 0.005777013 14 1 -0.003317119 -0.005796345 0.001514230 15 1 -0.002195430 0.005205842 -0.003858034 16 1 -0.000807587 0.012984783 -0.006951639 ------------------------------------------------------------------- Cartesian Forces: Max 0.136819741 RMS 0.033394101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075229316 RMS 0.027147910 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 --- -0.14448 -0.04531 -0.02423 -0.02187 0.01293 Eigenvalues --- 0.01369 0.01699 0.02431 0.02490 0.02617 Eigenvalues --- 0.02784 0.02818 0.03130 0.03206 0.03360 Eigenvalues --- 0.05661 0.05915 0.06115 0.06135 0.06143 Eigenvalues --- 0.07088 0.07431 0.07540 0.12831 0.13448 Eigenvalues --- 0.13701 0.14652 0.25843 0.35872 0.36376 Eigenvalues --- 0.37678 0.38060 0.38200 0.38244 0.38492 Eigenvalues --- 0.38749 0.38897 0.38899 0.38929 0.41069 Eigenvalues --- 0.45543 0.686131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.06581 0.00416 0.00346 -0.06581 0.00000 R6 R7 R8 R9 R10 1 0.57143 -0.00417 -0.00346 -0.06581 -0.00346 R11 R12 R13 R14 R15 1 -0.00416 0.06581 0.00000 0.00346 0.00417 R16 A1 A2 A3 A4 1 -0.57143 -0.02997 -0.02613 -0.02545 -0.00001 A5 A6 A7 A8 A9 1 -0.01329 0.01329 -0.11036 0.02997 0.02612 A10 A11 A12 A13 A14 1 -0.03937 -0.01229 0.02545 -0.11034 -0.01238 A15 A16 A17 A18 A19 1 -0.03936 0.02613 0.02997 0.02545 0.00001 A20 A21 A22 A23 A24 1 0.01329 -0.01329 -0.02613 -0.02997 -0.02545 A25 A26 A27 A28 A29 1 0.11034 0.03936 0.01238 0.11036 0.01230 A30 D1 D2 D3 D4 1 0.03937 0.17112 0.17046 -0.01133 -0.01199 D5 D6 D7 D8 D9 1 0.06126 0.17109 -0.01128 0.06040 0.17023 D10 D11 D12 D13 D14 1 -0.01214 0.00001 -0.00797 -0.00536 0.00538 D15 D16 D17 D18 D19 1 -0.00260 0.00001 0.00802 0.00004 0.00266 D20 D21 D22 D23 D24 1 -0.06132 -0.06065 0.01133 0.01199 -0.17112 D25 D26 D27 D28 D29 1 -0.17045 0.01128 -0.17109 0.01214 -0.17024 D30 D31 D32 D33 D34 1 0.06131 0.06065 0.00000 -0.00801 -0.00537 D35 D36 D37 D38 D39 1 0.00536 -0.00265 -0.00001 0.00797 -0.00004 D40 D41 D42 1 0.00260 -0.06127 -0.06041 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06581 0.06581 0.00000 -0.14448 2 R2 0.00416 0.00416 0.00000 -0.04531 3 R3 0.00346 0.00346 -0.01738 -0.02423 4 R4 -0.06581 -0.06581 0.00003 -0.02187 5 R5 0.00000 0.00000 0.00000 0.01293 6 R6 0.57143 0.57143 0.00000 0.01369 7 R7 -0.00417 -0.00417 0.00000 0.01699 8 R8 -0.00346 -0.00346 0.00682 0.02431 9 R9 -0.06581 -0.06581 0.00000 0.02490 10 R10 -0.00346 -0.00346 0.00000 0.02617 11 R11 -0.00416 -0.00416 0.00000 0.02784 12 R12 0.06581 0.06581 -0.00001 0.02818 13 R13 0.00000 0.00000 -0.01416 0.03130 14 R14 0.00346 0.00346 0.00000 0.03206 15 R15 0.00417 0.00417 0.00000 0.03360 16 R16 -0.57143 -0.57143 0.00000 0.05661 17 A1 -0.02997 -0.02997 0.00000 0.05915 18 A2 -0.02613 -0.02613 0.00584 0.06115 19 A3 -0.02545 -0.02545 0.00077 0.06135 20 A4 -0.00001 -0.00001 0.00000 0.06143 21 A5 -0.01329 -0.01329 0.00000 0.07088 22 A6 0.01329 0.01329 0.00001 0.07431 23 A7 -0.11036 -0.11036 -0.00396 0.07540 24 A8 0.02997 0.02997 0.00000 0.12831 25 A9 0.02612 0.02612 0.00001 0.13448 26 A10 -0.03937 -0.03937 0.00000 0.13701 27 A11 -0.01229 -0.01229 -0.01324 0.14652 28 A12 0.02545 0.02545 0.00000 0.25843 29 A13 -0.11034 -0.11034 0.00000 0.35872 30 A14 -0.01238 -0.01238 0.02139 0.36376 31 A15 -0.03936 -0.03936 0.00000 0.37678 32 A16 0.02613 0.02613 0.00000 0.38060 33 A17 0.02997 0.02997 0.00000 0.38200 34 A18 0.02545 0.02545 0.00000 0.38244 35 A19 0.00001 0.00001 -0.00151 0.38492 36 A20 0.01329 0.01329 0.00000 0.38749 37 A21 -0.01329 -0.01329 -0.00143 0.38897 38 A22 -0.02613 -0.02613 -0.00056 0.38899 39 A23 -0.02997 -0.02997 0.00000 0.38929 40 A24 -0.02545 -0.02545 0.00000 0.41069 41 A25 0.11034 0.11034 -0.01765 0.45543 42 A26 0.03936 0.03936 0.12110 0.68613 43 A27 0.01238 0.01238 0.000001000.00000 44 A28 0.11036 0.11036 0.000001000.00000 45 A29 0.01230 0.01230 0.000001000.00000 46 A30 0.03937 0.03937 0.000001000.00000 47 D1 0.17112 0.17112 0.000001000.00000 48 D2 0.17046 0.17046 0.000001000.00000 49 D3 -0.01133 -0.01133 0.000001000.00000 50 D4 -0.01199 -0.01199 0.000001000.00000 51 D5 0.06126 0.06126 0.000001000.00000 52 D6 0.17109 0.17109 0.000001000.00000 53 D7 -0.01128 -0.01128 0.000001000.00000 54 D8 0.06040 0.06040 0.000001000.00000 55 D9 0.17023 0.17023 0.000001000.00000 56 D10 -0.01214 -0.01214 0.000001000.00000 57 D11 0.00001 0.00001 0.000001000.00000 58 D12 -0.00797 -0.00797 0.000001000.00000 59 D13 -0.00536 -0.00536 0.000001000.00000 60 D14 0.00538 0.00538 0.000001000.00000 61 D15 -0.00260 -0.00260 0.000001000.00000 62 D16 0.00001 0.00001 0.000001000.00000 63 D17 0.00802 0.00802 0.000001000.00000 64 D18 0.00004 0.00004 0.000001000.00000 65 D19 0.00266 0.00266 0.000001000.00000 66 D20 -0.06132 -0.06132 0.000001000.00000 67 D21 -0.06065 -0.06065 0.000001000.00000 68 D22 0.01133 0.01133 0.000001000.00000 69 D23 0.01199 0.01199 0.000001000.00000 70 D24 -0.17112 -0.17112 0.000001000.00000 71 D25 -0.17045 -0.17045 0.000001000.00000 72 D26 0.01128 0.01128 0.000001000.00000 73 D27 -0.17109 -0.17109 0.000001000.00000 74 D28 0.01214 0.01214 0.000001000.00000 75 D29 -0.17024 -0.17024 0.000001000.00000 76 D30 0.06131 0.06131 0.000001000.00000 77 D31 0.06065 0.06065 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00801 -0.00801 0.000001000.00000 80 D34 -0.00537 -0.00537 0.000001000.00000 81 D35 0.00536 0.00536 0.000001000.00000 82 D36 -0.00265 -0.00265 0.000001000.00000 83 D37 -0.00001 -0.00001 0.000001000.00000 84 D38 0.00797 0.00797 0.000001000.00000 85 D39 -0.00004 -0.00004 0.000001000.00000 86 D40 0.00260 0.00260 0.000001000.00000 87 D41 -0.06127 -0.06127 0.000001000.00000 88 D42 -0.06041 -0.06041 0.000001000.00000 RFO step: Lambda0=2.818578704D-14 Lambda=-4.53136268D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.03871123 RMS(Int)= 0.00140264 Iteration 2 RMS(Cart)= 0.00147661 RMS(Int)= 0.00059243 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00059242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 -0.05446 0.00000 -0.01109 -0.01115 2.65336 R2 2.03857 -0.00401 0.00000 -0.00078 -0.00078 2.03779 R3 2.03839 -0.00356 0.00000 0.00215 0.00215 2.04054 R4 2.66452 -0.05447 0.00000 -0.01110 -0.01116 2.65336 R5 2.03597 -0.02019 0.00000 -0.00954 -0.00954 2.02643 R6 4.46311 0.07523 0.00000 -0.00097 -0.00097 4.46215 R7 2.03859 -0.00402 0.00000 -0.00078 -0.00078 2.03781 R8 2.03839 -0.00356 0.00000 0.00215 0.00215 2.04054 R9 2.66450 -0.05446 0.00000 0.01097 0.01103 2.67553 R10 2.03839 -0.00356 0.00000 -0.00221 -0.00221 2.03618 R11 2.03857 -0.00401 0.00000 0.00074 0.00074 2.03931 R12 2.66452 -0.05447 0.00000 0.01098 0.01104 2.67556 R13 2.03597 -0.02019 0.00000 0.00957 0.00957 2.04554 R14 2.03839 -0.00356 0.00000 -0.00221 -0.00221 2.03618 R15 2.03859 -0.00402 0.00000 0.00074 0.00074 2.03932 R16 4.46311 0.07523 0.00000 -0.00097 -0.00097 4.46215 A1 2.10782 -0.00461 0.00000 0.01788 0.01713 2.12496 A2 2.07459 -0.00645 0.00000 -0.01112 -0.01066 2.06393 A3 1.98816 0.00922 0.00000 -0.00451 -0.00446 1.98370 A4 2.11313 0.03742 0.00000 0.04603 0.04534 2.15846 A5 2.08283 -0.01978 0.00000 -0.02102 -0.02113 2.06170 A6 2.08282 -0.01978 0.00000 -0.02102 -0.02113 2.06169 A7 1.46784 0.03589 0.00000 -0.04277 -0.04089 1.42696 A8 2.10785 -0.00461 0.00000 0.01788 0.01714 2.12498 A9 2.07451 -0.00645 0.00000 -0.01112 -0.01066 2.06385 A10 1.81056 0.00803 0.00000 -0.00802 -0.00856 1.80199 A11 1.88637 -0.04211 0.00000 0.04779 0.04722 1.93359 A12 1.98814 0.00922 0.00000 -0.00451 -0.00446 1.98368 A13 1.46787 0.03588 0.00000 0.04388 0.04586 1.51373 A14 1.88612 -0.04211 0.00000 -0.04884 -0.04940 1.83671 A15 1.81062 0.00803 0.00000 0.00785 0.00721 1.81783 A16 2.07460 -0.00645 0.00000 0.01084 0.01125 2.08586 A17 2.10782 -0.00461 0.00000 -0.01772 -0.01842 2.08940 A18 1.98816 0.00922 0.00000 0.00468 0.00472 1.99288 A19 2.11313 0.03742 0.00000 -0.04766 -0.04840 2.06474 A20 2.08283 -0.01978 0.00000 0.02173 0.02159 2.10442 A21 2.08282 -0.01978 0.00000 0.02173 0.02159 2.10440 A22 2.07451 -0.00645 0.00000 0.01084 0.01125 2.08577 A23 2.10785 -0.00461 0.00000 -0.01772 -0.01842 2.08943 A24 1.98814 0.00922 0.00000 0.00468 0.00472 1.99286 A25 1.46788 0.03588 0.00000 -0.04277 -0.04089 1.42699 A26 1.81062 0.00803 0.00000 -0.00803 -0.00857 1.80204 A27 1.88612 -0.04211 0.00000 0.04779 0.04722 1.93334 A28 1.46784 0.03589 0.00000 0.04388 0.04586 1.51370 A29 1.88637 -0.04211 0.00000 -0.04884 -0.04940 1.83697 A30 1.81056 0.00803 0.00000 0.00784 0.00720 1.81776 D1 -2.73956 -0.02688 0.00000 0.03420 0.03467 -2.70489 D2 0.50349 -0.00106 0.00000 -0.01020 -0.01016 0.49333 D3 -0.11982 -0.02817 0.00000 0.03756 0.03751 -0.08231 D4 3.12323 -0.00235 0.00000 -0.00684 -0.00732 3.11591 D5 -1.75469 0.05717 0.00000 -0.06818 -0.06905 -1.82374 D6 2.73964 0.02688 0.00000 -0.03421 -0.03468 2.70497 D7 0.12009 0.02816 0.00000 -0.03756 -0.03751 0.08257 D8 1.28544 0.03135 0.00000 -0.02378 -0.02422 1.26122 D9 -0.50341 0.00106 0.00000 0.01019 0.01015 -0.49325 D10 -3.12296 0.00234 0.00000 0.00683 0.00731 -3.11565 D11 0.00002 0.00000 0.00000 -0.06007 -0.05993 -0.05991 D12 2.06783 0.00201 0.00000 -0.03772 -0.03819 2.02964 D13 -2.09923 -0.00343 0.00000 -0.05178 -0.05233 -2.15155 D14 2.09929 0.00343 0.00000 -0.05137 -0.05068 2.04861 D15 -2.11608 0.00544 0.00000 -0.02903 -0.02894 -2.14502 D16 0.00004 0.00000 0.00000 -0.04308 -0.04308 -0.04303 D17 -2.06771 -0.00201 0.00000 -0.03771 -0.03715 -2.10485 D18 0.00011 0.00000 0.00000 -0.01537 -0.01540 -0.01530 D19 2.11623 -0.00545 0.00000 -0.02942 -0.02954 2.08669 D20 1.75469 -0.05717 0.00000 -0.07054 -0.06951 1.68518 D21 -1.28545 -0.03135 0.00000 -0.02365 -0.02314 -1.30859 D22 -0.11982 -0.02817 0.00000 -0.03932 -0.03933 -0.15915 D23 3.12322 -0.00235 0.00000 0.00758 0.00705 3.13027 D24 -2.73956 -0.02688 0.00000 -0.03611 -0.03559 -2.77515 D25 0.50348 -0.00106 0.00000 0.01078 0.01079 0.51427 D26 0.12008 0.02816 0.00000 0.03932 0.03933 0.15941 D27 2.73964 0.02688 0.00000 0.03612 0.03560 2.77524 D28 -3.12296 0.00234 0.00000 -0.00758 -0.00705 -3.13001 D29 -0.50340 0.00106 0.00000 -0.01077 -0.01078 -0.51418 D30 1.75469 -0.05718 0.00000 0.06818 0.06905 1.82373 D31 -1.28545 -0.03135 0.00000 0.02378 0.02422 -1.26123 D32 0.00001 0.00000 0.00000 0.06007 0.05993 0.05994 D33 -2.06771 -0.00201 0.00000 0.03771 0.03818 -2.02953 D34 2.09928 0.00343 0.00000 0.05177 0.05232 2.15160 D35 -2.09924 -0.00343 0.00000 0.05137 0.05069 -2.04856 D36 2.11622 -0.00545 0.00000 0.02902 0.02893 2.14515 D37 0.00003 0.00000 0.00000 0.04308 0.04308 0.04310 D38 2.06782 0.00201 0.00000 0.03772 0.03716 2.10497 D39 0.00009 0.00000 0.00000 0.01537 0.01540 0.01550 D40 -2.11610 0.00544 0.00000 0.02942 0.02955 -2.08655 D41 -1.75469 0.05717 0.00000 0.07055 0.06951 -1.68518 D42 1.28545 0.03135 0.00000 0.02365 0.02314 1.30859 Item Value Threshold Converged? Maximum Force 0.075229 0.000450 NO RMS Force 0.027148 0.000300 NO Maximum Displacement 0.128701 0.001800 NO RMS Displacement 0.038775 0.001200 NO Predicted change in Energy=-2.448436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017956 -0.441704 0.067904 2 6 0 0.060312 -0.000373 1.398538 3 6 0 1.258676 0.381050 2.022981 4 6 0 0.996310 -1.727329 3.053262 5 6 0 -0.232921 -1.823974 2.357397 6 6 0 -0.257258 -2.535260 1.133427 7 1 0 -0.925680 -0.351931 -0.507271 8 1 0 -0.837166 -0.002392 1.985429 9 1 0 -1.094590 -1.253790 2.680071 10 1 0 0.606250 -3.105993 0.834058 11 1 0 -1.192866 -2.918100 0.755716 12 1 0 0.879415 -0.417779 -0.532208 13 1 0 1.271408 1.063969 2.857443 14 1 0 2.159274 0.407328 1.427824 15 1 0 1.840164 -2.310591 2.723528 16 1 0 0.997058 -1.506748 4.109633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404096 0.000000 3 C 2.475690 1.404097 0.000000 4 C 3.404987 2.568381 2.361266 0.000000 5 C 2.683032 2.081085 2.683063 1.415831 0.000000 6 C 2.361267 2.568420 3.405030 2.431040 1.415847 7 H 1.078354 2.174369 3.422112 4.273542 3.294411 8 H 2.130963 1.072340 2.130960 2.734467 1.954900 9 H 2.939736 2.132413 2.939785 2.176091 1.082452 10 H 2.841666 3.203367 3.741479 2.641539 2.160635 11 H 2.825958 3.239877 4.301210 3.389564 2.164252 12 H 1.079806 2.138442 2.703878 3.818924 3.400661 13 H 3.422140 2.174392 1.078363 2.811649 3.294430 14 H 2.703807 2.138392 1.079805 2.924260 3.400796 15 H 3.741349 3.203213 2.841448 1.077502 2.160678 16 H 4.301180 3.239860 2.826012 1.079155 2.164212 6 7 8 9 10 6 C 0.000000 7 H 2.811690 0.000000 8 H 2.734524 2.518644 0.000000 9 H 2.176097 3.316780 1.454233 0.000000 10 H 1.077499 3.425030 3.611295 3.119500 0.000000 11 H 1.079163 2.872585 3.184348 2.546120 1.810597 12 H 2.924054 1.806468 3.075336 3.861910 3.027838 13 H 4.273582 4.260665 2.518654 3.316838 4.682425 14 H 3.819047 3.719948 3.075296 3.862004 3.886884 15 H 2.641606 4.682340 3.611187 3.119535 2.392761 16 H 3.389535 5.132867 3.184291 2.546100 3.666020 11 12 13 14 15 11 H 0.000000 12 H 3.493523 0.000000 13 H 5.132911 3.720076 0.000000 14 H 4.769386 2.482049 1.806459 0.000000 15 H 3.666145 3.886592 3.424773 3.027832 0.000000 16 H 4.246932 4.769317 2.872601 3.493785 1.810601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198842 1.238072 -0.179244 2 6 0 0.994085 0.000180 0.450980 3 6 0 1.199339 -1.237618 -0.179271 4 6 0 -1.161122 -1.215736 -0.236922 5 6 0 -1.086718 -0.000205 0.485245 6 6 0 -1.161610 1.215303 -0.236943 7 1 0 1.423733 2.130581 0.382627 8 1 0 0.611893 0.000089 1.452900 9 1 0 -0.839780 -0.000142 1.539153 10 1 0 -1.419377 1.196067 -1.282978 11 1 0 -1.446711 2.123215 0.271985 12 1 0 1.606342 1.241383 -1.179201 13 1 0 1.424525 -2.130084 0.382569 14 1 0 1.607075 -1.240666 -1.179131 15 1 0 -1.418654 -1.196693 -1.283022 16 1 0 -1.445941 -2.123718 0.272021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3977019 3.8868627 2.4294361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0271339841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.474265762 A.U. after 15 cycles Convg = 0.2878D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008260038 0.017499150 0.030543683 2 6 0.039931246 0.114582586 -0.074281112 3 6 -0.027020865 -0.005211927 -0.023474149 4 6 -0.043960027 -0.006924650 -0.007266074 5 6 0.032867942 -0.132979666 0.034488272 6 6 -0.012296640 0.013493647 0.041242623 7 1 -0.002334944 -0.011156654 0.009643691 8 1 0.008781588 0.035008715 -0.020467865 9 1 0.004791887 -0.039163929 0.013353767 10 1 0.000452883 0.007173203 0.001140538 11 1 0.001463026 0.013193691 -0.005899364 12 1 -0.001149973 -0.004704261 0.004332223 13 1 -0.005126137 -0.012957431 0.005366267 14 1 -0.002444132 -0.005556698 0.002341872 15 1 -0.003187433 0.004823478 -0.004413058 16 1 0.000971540 0.012880745 -0.006651315 ------------------------------------------------------------------- Cartesian Forces: Max 0.132979666 RMS 0.032721373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072363616 RMS 0.026355464 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 Eigenvalues --- -0.20850 -0.02930 -0.02557 -0.02184 0.01292 Eigenvalues --- 0.01727 0.02263 0.02426 0.02490 0.02617 Eigenvalues --- 0.02817 0.03084 0.03112 0.03281 0.03356 Eigenvalues --- 0.05846 0.05913 0.06112 0.06132 0.06157 Eigenvalues --- 0.07177 0.07427 0.07536 0.13023 0.13437 Eigenvalues --- 0.13832 0.14836 0.30531 0.35911 0.36404 Eigenvalues --- 0.37646 0.38059 0.38201 0.38245 0.38492 Eigenvalues --- 0.38750 0.38895 0.38898 0.38935 0.41083 Eigenvalues --- 0.45574 0.696421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22886 -0.00194 -0.00364 -0.22886 0.00000 R6 R7 R8 R9 R10 1 0.54934 0.00194 0.00364 -0.22730 0.00364 R11 R12 R13 R14 R15 1 0.00193 0.22730 0.00001 -0.00364 -0.00193 R16 A1 A2 A3 A4 1 -0.54934 -0.03035 -0.03670 0.00807 0.00001 A5 A6 A7 A8 A9 1 -0.00873 0.00872 -0.11335 0.03036 0.03671 A10 A11 A12 A13 A14 1 0.01876 -0.01886 -0.00807 -0.11136 -0.01917 A15 A16 A17 A18 A19 1 0.01633 0.03475 0.03207 -0.00687 0.00000 A20 A21 A22 A23 A24 1 0.00918 -0.00918 -0.03476 -0.03209 0.00688 A25 A26 A27 A28 A29 1 0.11331 -0.01878 0.01893 0.11140 0.01911 A30 D1 D2 D3 D4 1 -0.01631 0.10767 0.10739 -0.01852 -0.01879 D5 D6 D7 D8 D9 1 0.06042 0.10764 -0.01853 0.06017 0.10739 D10 D11 D12 D13 D14 1 -0.01878 -0.00307 0.00006 -0.00880 0.00632 D15 D16 D17 D18 D19 1 0.00945 0.00059 -0.00182 0.00132 -0.00755 D20 D21 D22 D23 D24 1 -0.06432 -0.06351 0.01801 0.01882 -0.10663 D25 D26 D27 D28 D29 1 -0.10582 0.01801 -0.10661 0.01881 -0.10581 D30 D31 D32 D33 D34 1 0.06051 0.06023 -0.00305 0.00006 -0.00879 D35 D36 D37 D38 D39 1 0.00633 0.00944 0.00059 -0.00182 0.00129 D40 D41 D42 1 -0.00757 -0.06426 -0.06345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06546 0.22886 0.00000 -0.20850 2 R2 0.00416 -0.00194 0.02103 -0.02930 3 R3 0.00346 -0.00364 0.02370 -0.02557 4 R4 -0.06546 -0.22886 0.00002 -0.02184 5 R5 0.00000 0.00000 0.00000 0.01292 6 R6 0.57140 0.54934 -0.00118 0.01727 7 R7 -0.00417 0.00194 0.00000 0.02263 8 R8 -0.00346 0.00364 0.01346 0.02426 9 R9 -0.06620 -0.22730 -0.00005 0.02490 10 R10 -0.00346 0.00364 0.00029 0.02617 11 R11 -0.00416 0.00193 -0.00001 0.02817 12 R12 0.06620 0.22730 -0.00001 0.03084 13 R13 0.00000 0.00001 -0.02659 0.03112 14 R14 0.00346 -0.00364 -0.00477 0.03281 15 R15 0.00417 -0.00193 0.00000 0.03356 16 R16 -0.57140 -0.54934 0.00000 0.05846 17 A1 -0.02651 -0.03035 0.00000 0.05913 18 A2 -0.02780 -0.03670 0.01116 0.06112 19 A3 -0.02606 0.00807 0.00131 0.06132 20 A4 -0.00001 0.00001 -0.00089 0.06157 21 A5 -0.01327 -0.00873 0.00000 0.07177 22 A6 0.01327 0.00872 0.00001 0.07427 23 A7 -0.10995 -0.11335 -0.00744 0.07536 24 A8 0.02652 0.03036 0.00000 0.13023 25 A9 0.02779 0.03671 0.00001 0.13437 26 A10 -0.03749 0.01876 -0.00734 0.13832 27 A11 -0.01335 -0.01886 -0.02143 0.14836 28 A12 0.02606 -0.00807 0.00000 0.30531 29 A13 -0.11086 -0.11136 0.00597 0.35911 30 A14 -0.01136 -0.01917 0.04020 0.36404 31 A15 -0.04114 0.01633 0.00001 0.37646 32 A16 0.02463 0.03475 0.00000 0.38059 33 A17 0.03354 0.03207 0.00000 0.38201 34 A18 0.02470 -0.00687 0.00038 0.38245 35 A19 0.00001 0.00000 -0.00324 0.38492 36 A20 0.01324 0.00918 0.00034 0.38750 37 A21 -0.01324 -0.00918 -0.00064 0.38895 38 A22 -0.02462 -0.03476 -0.00343 0.38898 39 A23 -0.03354 -0.03209 0.00000 0.38935 40 A24 -0.02470 0.00688 -0.00221 0.41083 41 A25 0.10993 0.11331 -0.03229 0.45574 42 A26 0.03748 -0.01878 0.23620 0.69642 43 A27 0.01343 0.01893 0.000001000.00000 44 A28 0.11088 0.11140 0.000001000.00000 45 A29 0.01128 0.01911 0.000001000.00000 46 A30 0.04114 -0.01631 0.000001000.00000 47 D1 0.17162 0.10767 0.000001000.00000 48 D2 0.17132 0.10739 0.000001000.00000 49 D3 -0.01089 -0.01852 0.000001000.00000 50 D4 -0.01119 -0.01879 0.000001000.00000 51 D5 0.06039 0.06042 0.000001000.00000 52 D6 0.17160 0.10764 0.000001000.00000 53 D7 -0.01084 -0.01853 0.000001000.00000 54 D8 0.05989 0.06017 0.000001000.00000 55 D9 0.17110 0.10739 0.000001000.00000 56 D10 -0.01134 -0.01878 0.000001000.00000 57 D11 -0.00236 -0.00307 0.000001000.00000 58 D12 -0.00892 0.00006 0.000001000.00000 59 D13 -0.00522 -0.00880 0.000001000.00000 60 D14 0.00531 0.00632 0.000001000.00000 61 D15 -0.00124 0.00945 0.000001000.00000 62 D16 0.00246 0.00059 0.000001000.00000 63 D17 0.00706 -0.00182 0.000001000.00000 64 D18 0.00051 0.00132 0.000001000.00000 65 D19 0.00421 -0.00755 0.000001000.00000 66 D20 -0.06227 -0.06432 0.000001000.00000 67 D21 -0.06121 -0.06351 0.000001000.00000 68 D22 0.01178 0.01801 0.000001000.00000 69 D23 0.01284 0.01882 0.000001000.00000 70 D24 -0.17053 -0.10663 0.000001000.00000 71 D25 -0.16946 -0.10582 0.000001000.00000 72 D26 0.01173 0.01801 0.000001000.00000 73 D27 -0.17051 -0.10661 0.000001000.00000 74 D28 0.01299 0.01881 0.000001000.00000 75 D29 -0.16924 -0.10581 0.000001000.00000 76 D30 0.06044 0.06051 0.000001000.00000 77 D31 0.06013 0.06023 0.000001000.00000 78 D32 -0.00237 -0.00305 0.000001000.00000 79 D33 -0.00895 0.00006 0.000001000.00000 80 D34 -0.00523 -0.00879 0.000001000.00000 81 D35 0.00529 0.00633 0.000001000.00000 82 D36 -0.00129 0.00944 0.000001000.00000 83 D37 0.00243 0.00059 0.000001000.00000 84 D38 0.00702 -0.00182 0.000001000.00000 85 D39 0.00043 0.00129 0.000001000.00000 86 D40 0.00416 -0.00757 0.000001000.00000 87 D41 -0.06223 -0.06426 0.000001000.00000 88 D42 -0.06096 -0.06345 0.000001000.00000 RFO step: Lambda0=8.621803271D-11 Lambda=-9.96753684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.04670121 RMS(Int)= 0.00162126 Iteration 2 RMS(Cart)= 0.00181260 RMS(Int)= 0.00057687 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00057687 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65336 -0.05259 0.00000 -0.02847 -0.02844 2.62492 R2 2.03779 -0.00411 0.00000 -0.00438 -0.00438 2.03341 R3 2.04054 -0.00347 0.00000 -0.00408 -0.00408 2.03646 R4 2.65336 -0.05260 0.00000 -0.02846 -0.02844 2.62492 R5 2.02643 -0.01862 0.00000 0.00349 0.00349 2.02992 R6 4.46215 0.07236 0.00000 -0.00480 -0.00480 4.45735 R7 2.03781 -0.00411 0.00000 -0.00439 -0.00439 2.03342 R8 2.04054 -0.00346 0.00000 -0.00408 -0.00408 2.03646 R9 2.67553 -0.05308 0.00000 -0.02653 -0.02655 2.64898 R10 2.03618 -0.00376 0.00000 -0.00391 -0.00391 2.03228 R11 2.03931 -0.00388 0.00000 -0.00434 -0.00434 2.03497 R12 2.67556 -0.05309 0.00000 -0.02653 -0.02656 2.64901 R13 2.04554 -0.02046 0.00000 -0.00245 -0.00245 2.04309 R14 2.03618 -0.00375 0.00000 -0.00390 -0.00390 2.03227 R15 2.03932 -0.00388 0.00000 -0.00435 -0.00435 2.03497 R16 4.46215 0.07236 0.00000 -0.00479 -0.00479 4.45735 A1 2.12496 -0.00430 0.00000 -0.00100 -0.00129 2.12367 A2 2.06393 -0.00676 0.00000 -0.00400 -0.00363 2.06031 A3 1.98370 0.00930 0.00000 0.01444 0.01402 1.99772 A4 2.15846 0.03941 0.00000 -0.03182 -0.03266 2.12581 A5 2.06170 -0.02024 0.00000 0.01415 0.01340 2.07509 A6 2.06169 -0.02024 0.00000 0.01417 0.01342 2.07511 A7 1.42696 0.03361 0.00000 0.03921 0.04100 1.46796 A8 2.12498 -0.00430 0.00000 -0.00100 -0.00129 2.12369 A9 2.06385 -0.00676 0.00000 -0.00399 -0.00362 2.06023 A10 1.80199 0.00703 0.00000 -0.01050 -0.01155 1.79044 A11 1.93359 -0.03934 0.00000 -0.04950 -0.04996 1.88363 A12 1.98368 0.00930 0.00000 0.01445 0.01402 1.99770 A13 1.51373 0.03636 0.00000 0.04576 0.04738 1.56112 A14 1.83671 -0.04235 0.00000 -0.04843 -0.04882 1.78789 A15 1.81783 0.00782 0.00000 -0.01751 -0.01875 1.79907 A16 2.08586 -0.00584 0.00000 -0.00950 -0.00915 2.07671 A17 2.08940 -0.00459 0.00000 0.00722 0.00720 2.09660 A18 1.99288 0.00879 0.00000 0.01195 0.01129 2.00417 A19 2.06474 0.03440 0.00000 -0.02937 -0.03057 2.03416 A20 2.10442 -0.01887 0.00000 0.00972 0.00903 2.11345 A21 2.10440 -0.01887 0.00000 0.00974 0.00905 2.11345 A22 2.08577 -0.00584 0.00000 -0.00949 -0.00914 2.07663 A23 2.08943 -0.00459 0.00000 0.00722 0.00720 2.09663 A24 1.99286 0.00879 0.00000 0.01195 0.01130 2.00416 A25 1.42699 0.03361 0.00000 0.03920 0.04099 1.46798 A26 1.80204 0.00703 0.00000 -0.01050 -0.01155 1.79049 A27 1.93334 -0.03934 0.00000 -0.04947 -0.04993 1.88341 A28 1.51370 0.03636 0.00000 0.04577 0.04739 1.56109 A29 1.83697 -0.04235 0.00000 -0.04846 -0.04886 1.78811 A30 1.81776 0.00782 0.00000 -0.01750 -0.01875 1.79901 D1 -2.70489 -0.02477 0.00000 -0.07485 -0.07426 -2.77915 D2 0.49333 -0.00126 0.00000 -0.00108 -0.00094 0.49238 D3 -0.08231 -0.02596 0.00000 -0.05017 -0.05007 -0.13238 D4 3.11591 -0.00245 0.00000 0.02361 0.02324 3.13915 D5 -1.82374 0.05343 0.00000 0.08615 0.08550 -1.73824 D6 2.70497 0.02477 0.00000 0.07484 0.07424 2.77921 D7 0.08257 0.02595 0.00000 0.05013 0.05004 0.13261 D8 1.26122 0.02992 0.00000 0.01238 0.01218 1.27341 D9 -0.49325 0.00126 0.00000 0.00107 0.00093 -0.49232 D10 -3.11565 0.00244 0.00000 -0.02364 -0.02328 -3.13892 D11 -0.05991 0.00133 0.00000 0.00657 0.00667 -0.05324 D12 2.02964 0.00167 0.00000 0.00520 0.00476 2.03440 D13 -2.15155 -0.00391 0.00000 -0.01132 -0.01122 -2.16277 D14 2.04861 0.00302 0.00000 0.01320 0.01334 2.06195 D15 -2.14502 0.00336 0.00000 0.01183 0.01143 -2.13359 D16 -0.04303 -0.00223 0.00000 -0.00470 -0.00454 -0.04758 D17 -2.10485 -0.00202 0.00000 -0.00138 -0.00096 -2.10581 D18 -0.01530 -0.00168 0.00000 -0.00275 -0.00287 -0.01817 D19 2.08669 -0.00727 0.00000 -0.01928 -0.01884 2.06785 D20 1.68518 -0.05739 0.00000 -0.08200 -0.08146 1.60372 D21 -1.30859 -0.03048 0.00000 -0.00722 -0.00716 -1.31575 D22 -0.15915 -0.02876 0.00000 -0.05136 -0.05121 -0.21036 D23 3.13027 -0.00185 0.00000 0.02342 0.02309 -3.12982 D24 -2.77515 -0.02787 0.00000 -0.07529 -0.07461 -2.84975 D25 0.51427 -0.00095 0.00000 -0.00051 -0.00031 0.51396 D26 0.15941 0.02875 0.00000 0.05133 0.05117 0.21058 D27 2.77524 0.02786 0.00000 0.07527 0.07459 2.84983 D28 -3.13001 0.00184 0.00000 -0.02345 -0.02313 3.13005 D29 -0.51418 0.00095 0.00000 0.00049 0.00029 -0.51389 D30 1.82373 -0.05343 0.00000 -0.08615 -0.08550 1.73823 D31 -1.26123 -0.02992 0.00000 -0.01238 -0.01219 -1.27342 D32 0.05994 -0.00133 0.00000 -0.00658 -0.00667 0.05327 D33 -2.02953 -0.00168 0.00000 -0.00522 -0.00478 -2.03431 D34 2.15160 0.00392 0.00000 0.01132 0.01121 2.16281 D35 -2.04856 -0.00302 0.00000 -0.01320 -0.01334 -2.06190 D36 2.14515 -0.00337 0.00000 -0.01185 -0.01145 2.13371 D37 0.04310 0.00222 0.00000 0.00469 0.00454 0.04764 D38 2.10497 0.00202 0.00000 0.00137 0.00094 2.10592 D39 0.01550 0.00167 0.00000 0.00272 0.00284 0.01834 D40 -2.08655 0.00726 0.00000 0.01926 0.01883 -2.06772 D41 -1.68518 0.05739 0.00000 0.08200 0.08146 -1.60372 D42 1.30859 0.03048 0.00000 0.00722 0.00716 1.31574 Item Value Threshold Converged? Maximum Force 0.072364 0.000450 NO RMS Force 0.026355 0.000300 NO Maximum Displacement 0.175515 0.001800 NO RMS Displacement 0.047252 0.001200 NO Predicted change in Energy=-4.186276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007826 -0.433824 0.088533 2 6 0 0.040674 0.060510 1.385733 3 6 0 1.243911 0.372881 2.005493 4 6 0 0.979649 -1.731952 3.036724 5 6 0 -0.258806 -1.875231 2.395873 6 6 0 -0.250002 -2.524462 1.153518 7 1 0 -0.901283 -0.369461 -0.507660 8 1 0 -0.864128 0.090487 1.963927 9 1 0 -1.129444 -1.331667 2.735620 10 1 0 0.638122 -3.046326 0.844569 11 1 0 -1.166678 -2.905652 0.736347 12 1 0 0.907395 -0.455528 -0.479997 13 1 0 1.289148 1.042147 2.846862 14 1 0 2.142806 0.340888 1.411951 15 1 0 1.826056 -2.280572 2.663668 16 1 0 1.020837 -1.495852 4.086573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389045 0.000000 3 C 2.427418 1.389049 0.000000 4 C 3.369284 2.611582 2.358727 0.000000 5 C 2.732117 2.203898 2.732135 1.401781 0.000000 6 C 2.358730 2.611608 3.369307 2.384655 1.401793 7 H 1.076036 2.158031 3.386572 4.237564 3.333261 8 H 2.127265 1.074185 2.127276 2.805653 2.101675 9 H 3.011847 2.264847 3.011874 2.167756 1.081157 10 H 2.795355 3.209709 3.661380 2.578713 2.140675 11 H 2.805804 3.267647 4.262681 3.357979 2.154072 12 H 1.077649 2.120954 2.641432 3.741898 3.412654 13 H 3.386593 2.158053 1.076041 2.797759 3.333263 14 H 2.641369 2.120909 1.077649 2.879146 3.412773 15 H 3.661274 3.209575 2.795157 1.075434 2.140716 16 H 4.262673 3.267647 2.805855 1.076858 2.154038 6 7 8 9 10 6 C 0.000000 7 H 2.797804 0.000000 8 H 2.805685 2.514294 0.000000 9 H 2.167769 3.390688 1.639642 0.000000 10 H 1.075433 3.371038 3.653671 3.104903 0.000000 11 H 1.076862 2.837297 3.251974 2.544780 1.813507 12 H 2.878962 1.810936 3.067440 3.905960 2.922194 13 H 4.237581 4.247757 2.514324 3.390716 4.598763 14 H 3.741997 3.668239 3.067414 3.906041 3.749561 15 H 2.578770 4.598701 3.653580 3.104928 2.303625 16 H 3.357958 5.105906 3.251952 2.544747 3.614005 11 12 13 14 15 11 H 0.000000 12 H 3.432838 0.000000 13 H 5.105925 3.668345 0.000000 14 H 4.684991 2.395827 1.810929 0.000000 15 H 3.614104 3.749314 3.370800 2.922187 0.000000 16 H 4.242260 4.684944 2.837307 3.433079 1.813511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199105 1.213790 -0.182178 2 6 0 1.051234 0.000066 0.476955 3 6 0 1.199283 -1.213628 -0.182201 4 6 0 -1.158625 -1.192404 -0.240612 5 6 0 -1.152577 -0.000078 0.496484 6 6 0 -1.158802 1.192251 -0.240631 7 1 0 1.412160 2.123957 0.350793 8 1 0 0.698580 0.000038 1.491601 9 1 0 -0.939778 -0.000058 1.556492 10 1 0 -1.364234 1.151682 -1.295482 11 1 0 -1.422816 2.121051 0.236085 12 1 0 1.555995 1.198065 -1.198893 13 1 0 1.412419 -2.123801 0.350737 14 1 0 1.556380 -1.197762 -1.198841 15 1 0 -1.363848 -1.151943 -1.295508 16 1 0 -1.422571 -2.121209 0.236124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4965951 3.7929007 2.4384466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1700914690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.516696379 A.U. after 13 cycles Convg = 0.4572D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322526 0.008044981 0.020693971 2 6 0.031783890 0.080132324 -0.054466836 3 6 -0.019472222 -0.004691675 -0.009610882 4 6 -0.033019602 0.000349345 0.001386475 5 6 0.034537572 -0.092743947 0.016467130 6 6 -0.016712457 0.010865705 0.026376820 7 1 -0.002528176 -0.009791178 0.007118753 8 1 0.005911476 0.022862253 -0.013480871 9 1 0.004705097 -0.026353891 0.008018623 10 1 -0.000111974 0.004469017 0.000065465 11 1 0.000752456 0.010580436 -0.005609446 12 1 -0.001178832 -0.003862212 0.002200675 13 1 -0.003628279 -0.010499688 0.005433189 14 1 -0.001012686 -0.003770837 0.002450725 15 1 -0.001646901 0.003474606 -0.002268224 16 1 0.001298112 0.010934760 -0.004775568 ------------------------------------------------------------------- Cartesian Forces: Max 0.092743947 RMS 0.023198463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044227923 RMS 0.017824607 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 Eigenvalues --- -0.20842 -0.03254 -0.02170 0.01292 0.01475 Eigenvalues --- 0.01735 0.02262 0.02425 0.02510 0.02619 Eigenvalues --- 0.02816 0.03075 0.03135 0.03344 0.03820 Eigenvalues --- 0.05839 0.05910 0.06122 0.06149 0.06541 Eigenvalues --- 0.07162 0.07417 0.07837 0.12836 0.13356 Eigenvalues --- 0.13792 0.16490 0.30490 0.35709 0.35957 Eigenvalues --- 0.37626 0.38058 0.38200 0.38245 0.38486 Eigenvalues --- 0.38750 0.38892 0.38898 0.38934 0.41068 Eigenvalues --- 0.46353 0.617541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22873 -0.00194 -0.00364 -0.22874 0.00000 R6 R7 R8 R9 R10 1 0.55026 0.00194 0.00364 -0.22768 0.00364 R11 R12 R13 R14 R15 1 0.00193 0.22769 0.00001 -0.00364 -0.00193 R16 A1 A2 A3 A4 1 -0.55026 -0.02959 -0.03414 0.00787 0.00001 A5 A6 A7 A8 A9 1 -0.00892 0.00891 -0.11020 0.02961 0.03415 A10 A11 A12 A13 A14 1 0.01823 -0.02103 -0.00788 -0.10881 -0.02127 A15 A16 A17 A18 A19 1 0.01617 0.03231 0.03153 -0.00694 0.00000 A20 A21 A22 A23 A24 1 0.00944 -0.00944 -0.03231 -0.03155 0.00695 A25 A26 A27 A28 A29 1 0.11016 -0.01825 0.02110 0.10884 0.02120 A30 D1 D2 D3 D4 1 -0.01615 0.10762 0.10697 -0.01740 -0.01805 D5 D6 D7 D8 D9 1 0.06244 0.10759 -0.01741 0.06181 0.10697 D10 D11 D12 D13 D14 1 -0.01804 -0.00227 0.00158 -0.00814 0.00646 D15 D16 D17 D18 D19 1 0.01031 0.00059 -0.00283 0.00103 -0.00869 D20 D21 D22 D23 D24 1 -0.06518 -0.06390 0.01700 0.01829 -0.10685 D25 D26 D27 D28 D29 1 -0.10556 0.01700 -0.10684 0.01829 -0.10555 D30 D31 D32 D33 D34 1 0.06252 0.06187 -0.00225 0.00158 -0.00813 D35 D36 D37 D38 D39 1 0.00647 0.01030 0.00059 -0.00283 0.00100 D40 D41 D42 1 -0.00871 -0.06512 -0.06384 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06513 0.22873 0.00000 -0.20842 2 R2 0.00416 -0.00194 0.01240 -0.03254 3 R3 0.00346 -0.00364 0.00001 -0.02170 4 R4 -0.06513 -0.22874 -0.00001 0.01292 5 R5 0.00000 0.00000 -0.00593 0.01475 6 R6 0.57009 0.55026 0.00354 0.01735 7 R7 -0.00417 0.00194 0.00000 0.02262 8 R8 -0.00346 0.00364 -0.01560 0.02425 9 R9 -0.06646 -0.22768 -0.00628 0.02510 10 R10 -0.00346 0.00364 -0.00077 0.02619 11 R11 -0.00416 0.00193 -0.00002 0.02816 12 R12 0.06646 0.22769 0.00000 0.03075 13 R13 0.00000 0.00001 -0.01972 0.03135 14 R14 0.00346 -0.00364 0.00000 0.03344 15 R15 0.00417 -0.00193 -0.03472 0.03820 16 R16 -0.57009 -0.55026 0.00000 0.05839 17 A1 -0.02734 -0.02959 0.00000 0.05910 18 A2 -0.02548 -0.03414 0.00260 0.06122 19 A3 -0.02447 0.00787 0.00276 0.06149 20 A4 -0.00001 0.00001 -0.01696 0.06541 21 A5 -0.01364 -0.00892 0.00000 0.07162 22 A6 0.01364 0.00891 0.00000 0.07417 23 A7 -0.10926 -0.11020 -0.01590 0.07837 24 A8 0.02734 0.02961 0.00000 0.12836 25 A9 0.02548 0.03415 0.00001 0.13356 26 A10 -0.03664 0.01823 -0.00680 0.13792 27 A11 -0.01541 -0.02103 -0.02056 0.16490 28 A12 0.02447 -0.00788 0.00000 0.30490 29 A13 -0.11038 -0.10881 0.03757 0.35709 30 A14 -0.01352 -0.02127 0.01418 0.35957 31 A15 -0.03958 0.01617 -0.00001 0.37626 32 A16 0.02240 0.03231 0.00000 0.38058 33 A17 0.03451 0.03153 0.00000 0.38200 34 A18 0.02278 -0.00694 -0.00035 0.38245 35 A19 0.00001 0.00000 -0.00287 0.38486 36 A20 0.01359 0.00944 0.00047 0.38750 37 A21 -0.01358 -0.00944 -0.00027 0.38892 38 A22 -0.02240 -0.03231 -0.00233 0.38898 39 A23 -0.03451 -0.03155 0.00000 0.38934 40 A24 -0.02278 0.00695 -0.00345 0.41068 41 A25 0.10924 0.11016 -0.01181 0.46353 42 A26 0.03663 -0.01825 0.15192 0.61754 43 A27 0.01549 0.02110 0.000001000.00000 44 A28 0.11040 0.10884 0.000001000.00000 45 A29 0.01344 0.02120 0.000001000.00000 46 A30 0.03958 -0.01615 0.000001000.00000 47 D1 0.17263 0.10762 0.000001000.00000 48 D2 0.17175 0.10697 0.000001000.00000 49 D3 -0.01001 -0.01740 0.000001000.00000 50 D4 -0.01089 -0.01805 0.000001000.00000 51 D5 0.06351 0.06244 0.000001000.00000 52 D6 0.17261 0.10759 0.000001000.00000 53 D7 -0.00996 -0.01741 0.000001000.00000 54 D8 0.06243 0.06181 0.000001000.00000 55 D9 0.17152 0.10697 0.000001000.00000 56 D10 -0.01104 -0.01804 0.000001000.00000 57 D11 -0.00187 -0.00227 0.000001000.00000 58 D12 -0.00772 0.00158 0.000001000.00000 59 D13 -0.00328 -0.00814 0.000001000.00000 60 D14 0.00393 0.00646 0.000001000.00000 61 D15 -0.00193 0.01031 0.000001000.00000 62 D16 0.00251 0.00059 0.000001000.00000 63 D17 0.00612 -0.00283 0.000001000.00000 64 D18 0.00026 0.00103 0.000001000.00000 65 D19 0.00471 -0.00869 0.000001000.00000 66 D20 -0.06454 -0.06518 0.000001000.00000 67 D21 -0.06279 -0.06390 0.000001000.00000 68 D22 0.01090 0.01700 0.000001000.00000 69 D23 0.01265 0.01829 0.000001000.00000 70 D24 -0.17167 -0.10685 0.000001000.00000 71 D25 -0.16992 -0.10556 0.000001000.00000 72 D26 0.01085 0.01700 0.000001000.00000 73 D27 -0.17165 -0.10684 0.000001000.00000 74 D28 0.01279 0.01829 0.000001000.00000 75 D29 -0.16970 -0.10555 0.000001000.00000 76 D30 0.06356 0.06252 0.000001000.00000 77 D31 0.06267 0.06187 0.000001000.00000 78 D32 -0.00188 -0.00225 0.000001000.00000 79 D33 -0.00776 0.00158 0.000001000.00000 80 D34 -0.00330 -0.00813 0.000001000.00000 81 D35 0.00391 0.00647 0.000001000.00000 82 D36 -0.00198 0.01030 0.000001000.00000 83 D37 0.00249 0.00059 0.000001000.00000 84 D38 0.00607 -0.00283 0.000001000.00000 85 D39 0.00019 0.00100 0.000001000.00000 86 D40 0.00466 -0.00871 0.000001000.00000 87 D41 -0.06449 -0.06512 0.000001000.00000 88 D42 -0.06255 -0.06384 0.000001000.00000 RFO step: Lambda0=6.371764227D-12 Lambda=-6.73230726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.04198164 RMS(Int)= 0.00140908 Iteration 2 RMS(Cart)= 0.00162675 RMS(Int)= 0.00055936 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00055935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62492 -0.02968 0.00000 -0.00870 -0.00814 2.61678 R2 2.03341 -0.00243 0.00000 -0.00259 -0.00259 2.03082 R3 2.03646 -0.00208 0.00000 -0.00341 -0.00341 2.03305 R4 2.62492 -0.02969 0.00000 -0.00871 -0.00816 2.61677 R5 2.02992 -0.01160 0.00000 0.00729 0.00729 2.03721 R6 4.45735 0.04423 0.00000 -0.03314 -0.03314 4.42421 R7 2.03342 -0.00243 0.00000 -0.00260 -0.00260 2.03083 R8 2.03646 -0.00208 0.00000 -0.00341 -0.00341 2.03305 R9 2.64898 -0.03172 0.00000 -0.01932 -0.01987 2.62911 R10 2.03228 -0.00228 0.00000 -0.00159 -0.00159 2.03069 R11 2.03497 -0.00221 0.00000 -0.00321 -0.00321 2.03176 R12 2.64901 -0.03173 0.00000 -0.01933 -0.01988 2.62912 R13 2.04309 -0.01452 0.00000 -0.00497 -0.00497 2.03812 R14 2.03227 -0.00228 0.00000 -0.00159 -0.00159 2.03069 R15 2.03497 -0.00221 0.00000 -0.00321 -0.00321 2.03176 R16 4.45735 0.04422 0.00000 -0.03316 -0.03316 4.42419 A1 2.12367 -0.00371 0.00000 -0.00987 -0.00975 2.11392 A2 2.06031 -0.00292 0.00000 0.00683 0.00752 2.06783 A3 1.99772 0.00620 0.00000 0.01397 0.01287 2.01059 A4 2.12581 0.02873 0.00000 -0.02406 -0.02551 2.10029 A5 2.07509 -0.01531 0.00000 0.00758 0.00690 2.08199 A6 2.07511 -0.01531 0.00000 0.00756 0.00688 2.08198 A7 1.46796 0.02442 0.00000 0.05438 0.05607 1.52403 A8 2.12369 -0.00372 0.00000 -0.00987 -0.00976 2.11394 A9 2.06023 -0.00292 0.00000 0.00686 0.00755 2.06778 A10 1.79044 0.00359 0.00000 -0.01751 -0.01838 1.77206 A11 1.88363 -0.02856 0.00000 -0.06196 -0.06270 1.82093 A12 1.99770 0.00620 0.00000 0.01397 0.01287 2.01057 A13 1.56112 0.02512 0.00000 0.03033 0.03003 1.59114 A14 1.78789 -0.02922 0.00000 -0.03196 -0.03199 1.75590 A15 1.79907 0.00357 0.00000 -0.02579 -0.02592 1.77315 A16 2.07671 -0.00376 0.00000 -0.00975 -0.00924 2.06747 A17 2.09660 -0.00188 0.00000 0.01599 0.01601 2.11261 A18 2.00417 0.00537 0.00000 0.00669 0.00589 2.01006 A19 2.03416 0.02780 0.00000 0.01173 0.01173 2.04589 A20 2.11345 -0.01569 0.00000 -0.01083 -0.01138 2.10206 A21 2.11345 -0.01569 0.00000 -0.01085 -0.01140 2.10205 A22 2.07663 -0.00376 0.00000 -0.00972 -0.00921 2.06742 A23 2.09663 -0.00188 0.00000 0.01598 0.01600 2.11263 A24 2.00416 0.00537 0.00000 0.00670 0.00589 2.01005 A25 1.46798 0.02442 0.00000 0.05440 0.05609 1.52407 A26 1.79049 0.00359 0.00000 -0.01753 -0.01840 1.77209 A27 1.88341 -0.02856 0.00000 -0.06192 -0.06266 1.82075 A28 1.56109 0.02512 0.00000 0.03031 0.03001 1.59111 A29 1.78811 -0.02922 0.00000 -0.03201 -0.03204 1.75607 A30 1.79901 0.00357 0.00000 -0.02577 -0.02590 1.77311 D1 -2.77915 -0.01986 0.00000 -0.08584 -0.08545 -2.86460 D2 0.49238 -0.00148 0.00000 -0.00620 -0.00620 0.48619 D3 -0.13238 -0.01915 0.00000 -0.05693 -0.05691 -0.18930 D4 3.13915 -0.00077 0.00000 0.02271 0.02234 -3.12170 D5 -1.73824 0.03888 0.00000 0.09819 0.09749 -1.64075 D6 2.77921 0.01986 0.00000 0.08584 0.08544 2.86466 D7 0.13261 0.01914 0.00000 0.05687 0.05686 0.18947 D8 1.27341 0.02050 0.00000 0.01855 0.01824 1.29165 D9 -0.49232 0.00148 0.00000 0.00620 0.00619 -0.48613 D10 -3.13892 0.00076 0.00000 -0.02277 -0.02239 3.12187 D11 -0.05324 0.00257 0.00000 0.02564 0.02481 -0.02843 D12 2.03440 0.00159 0.00000 0.01947 0.01856 2.05296 D13 -2.16277 -0.00259 0.00000 0.00436 0.00410 -2.15867 D14 2.06195 0.00366 0.00000 0.02606 0.02552 2.08747 D15 -2.13359 0.00268 0.00000 0.01989 0.01926 -2.11433 D16 -0.04758 -0.00150 0.00000 0.00478 0.00481 -0.04277 D17 -2.10581 -0.00045 0.00000 0.00477 0.00517 -2.10064 D18 -0.01817 -0.00142 0.00000 -0.00140 -0.00109 -0.01925 D19 2.06785 -0.00561 0.00000 -0.01652 -0.01554 2.05230 D20 1.60372 -0.03996 0.00000 -0.05486 -0.05509 1.54863 D21 -1.31575 -0.02044 0.00000 -0.00438 -0.00455 -1.32030 D22 -0.21036 -0.02015 0.00000 -0.03408 -0.03405 -0.24441 D23 -3.12982 -0.00063 0.00000 0.01639 0.01650 -3.11333 D24 -2.84975 -0.02105 0.00000 -0.06447 -0.06456 -2.91431 D25 0.51396 -0.00154 0.00000 -0.01400 -0.01401 0.49995 D26 0.21058 0.02014 0.00000 0.03403 0.03399 0.24458 D27 2.84983 0.02105 0.00000 0.06446 0.06455 2.91438 D28 3.13005 0.00062 0.00000 -0.01644 -0.01655 3.11350 D29 -0.51389 0.00153 0.00000 0.01399 0.01400 -0.49988 D30 1.73823 -0.03888 0.00000 -0.09819 -0.09749 1.64074 D31 -1.27342 -0.02050 0.00000 -0.01855 -0.01824 -1.29166 D32 0.05327 -0.00257 0.00000 -0.02562 -0.02479 0.02848 D33 -2.03431 -0.00159 0.00000 -0.01948 -0.01856 -2.05287 D34 2.16281 0.00259 0.00000 -0.00435 -0.00409 2.15872 D35 -2.06190 -0.00366 0.00000 -0.02605 -0.02551 -2.08741 D36 2.13371 -0.00269 0.00000 -0.01991 -0.01928 2.11442 D37 0.04764 0.00150 0.00000 -0.00478 -0.00481 0.04283 D38 2.10592 0.00044 0.00000 -0.00478 -0.00518 2.10074 D39 0.01834 0.00142 0.00000 0.00137 0.00105 0.01939 D40 -2.06772 0.00560 0.00000 0.01650 0.01552 -2.05220 D41 -1.60372 0.03995 0.00000 0.05486 0.05509 -1.54863 D42 1.31574 0.02044 0.00000 0.00439 0.00455 1.32029 Item Value Threshold Converged? Maximum Force 0.044228 0.000450 NO RMS Force 0.017825 0.000300 NO Maximum Displacement 0.197606 0.001800 NO RMS Displacement 0.042286 0.001200 NO Predicted change in Energy=-2.712960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009464 -0.436896 0.106669 2 6 0 0.020236 0.124221 1.372279 3 6 0 1.229436 0.361545 2.003943 4 6 0 0.978146 -1.727759 3.030016 5 6 0 -0.252485 -1.916418 2.409067 6 6 0 -0.246675 -2.517173 1.154198 7 1 0 -0.897429 -0.398015 -0.497408 8 1 0 -0.893858 0.195056 1.939370 9 1 0 -1.127640 -1.392937 2.760193 10 1 0 0.651125 -3.007810 0.825588 11 1 0 -1.155451 -2.880712 0.709293 12 1 0 0.913415 -0.518050 -0.440275 13 1 0 1.292400 1.013227 2.856150 14 1 0 2.134738 0.269234 1.430056 15 1 0 1.834363 -2.245091 2.637569 16 1 0 1.039573 -1.466036 4.071024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384739 0.000000 3 C 2.402505 1.384733 0.000000 4 C 3.344796 2.663741 2.341189 0.000000 5 C 2.747559 2.305107 2.747605 1.391267 0.000000 6 C 2.341183 2.663788 3.344845 2.375301 1.391272 7 H 1.074665 2.147224 3.370051 4.210550 3.342020 8 H 2.130799 1.078043 2.130789 2.896744 2.256168 9 H 3.034060 2.354930 3.034127 2.149243 1.078525 10 H 2.750058 3.241375 3.616008 2.570014 2.124865 11 H 2.765624 3.294149 4.228006 3.356679 2.152775 12 H 1.075843 2.120290 2.616823 3.675664 3.381347 13 H 3.370067 2.147232 1.074667 2.764415 3.342061 14 H 2.616787 2.120256 1.075844 2.808123 3.381474 15 H 3.615898 3.241243 2.749903 1.074595 2.124894 16 H 4.227968 3.294115 2.765669 1.075160 2.152757 6 7 8 9 10 6 C 0.000000 7 H 2.764438 0.000000 8 H 2.896813 2.507914 0.000000 9 H 2.149238 3.413918 1.802811 0.000000 10 H 1.074595 3.310494 3.726369 3.084560 0.000000 11 H 1.075163 2.772452 3.322930 2.533858 1.814772 12 H 2.807961 1.815717 3.072045 3.895424 2.805372 13 H 4.210596 4.246564 2.507910 3.414005 4.550071 14 H 3.675770 3.654364 3.072018 3.895534 3.647671 15 H 2.570046 4.549995 3.726256 3.084585 2.294573 16 H 3.356665 5.075749 3.322850 2.533858 3.613974 11 12 13 14 15 11 H 0.000000 12 H 3.344231 0.000000 13 H 5.075798 3.654430 0.000000 14 H 4.611616 2.368457 1.815710 0.000000 15 H 3.614035 3.647456 3.310308 2.805377 0.000000 16 H 4.256838 4.611552 2.772470 3.344437 1.814776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184562 1.201404 -0.193051 2 6 0 1.116184 0.000130 0.492344 3 6 0 1.184907 -1.201100 -0.193083 4 6 0 -1.155954 -1.187796 -0.229973 5 6 0 -1.188922 -0.000145 0.493920 6 6 0 -1.156288 1.187504 -0.230001 7 1 0 1.385869 2.123446 0.320971 8 1 0 0.816385 0.000067 1.527862 9 1 0 -0.986247 -0.000097 1.553230 10 1 0 -1.337330 1.147086 -1.288464 11 1 0 -1.385320 2.128256 0.237446 12 1 0 1.467203 1.184454 -1.230965 13 1 0 1.386427 -2.123118 0.320904 14 1 0 1.467705 -1.184002 -1.230952 15 1 0 -1.336844 -1.147487 -1.288466 16 1 0 -1.384782 -2.128583 0.237497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5252419 3.7571508 2.4391247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1402798151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.544065983 A.U. after 13 cycles Convg = 0.3178D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006422097 0.003805742 0.017198587 2 6 0.029684511 0.054340525 -0.042249443 3 6 -0.018322460 -0.003849871 -0.001024989 4 6 -0.022190625 0.003644557 0.001580804 5 6 0.027849951 -0.065690006 0.009455653 6 6 -0.012928521 0.009618759 0.015772420 7 1 -0.002030624 -0.008192061 0.004738778 8 1 0.005865898 0.016422310 -0.010742635 9 1 0.002573217 -0.019041116 0.006334463 10 1 -0.000355087 0.002313871 -0.000849670 11 1 0.000022314 0.008545912 -0.003667570 12 1 -0.000930271 -0.002439718 0.001245846 13 1 -0.002004205 -0.008174425 0.004779365 14 1 -0.000609389 -0.002245189 0.001736380 15 1 -0.000273517 0.002361269 -0.000712668 16 1 0.000070906 0.008579442 -0.003595321 ------------------------------------------------------------------- Cartesian Forces: Max 0.065690006 RMS 0.016917320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029312119 RMS 0.012607279 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 --- -0.20837 -0.02159 -0.01837 0.01291 0.01509 Eigenvalues --- 0.01735 0.02261 0.02451 0.02493 0.02617 Eigenvalues --- 0.02814 0.03061 0.03307 0.03325 0.04033 Eigenvalues --- 0.05829 0.05908 0.06108 0.06166 0.06853 Eigenvalues --- 0.07142 0.07399 0.08098 0.12637 0.13232 Eigenvalues --- 0.13876 0.16539 0.30433 0.35181 0.35923 Eigenvalues --- 0.37612 0.38057 0.38200 0.38244 0.38482 Eigenvalues --- 0.38749 0.38891 0.38899 0.38934 0.41049 Eigenvalues --- 0.46490 0.571341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22855 -0.00193 -0.00363 -0.22855 0.00000 R6 R7 R8 R9 R10 1 0.55264 0.00193 0.00364 -0.22827 0.00363 R11 R12 R13 R14 R15 1 0.00193 0.22827 0.00000 -0.00363 -0.00193 R16 A1 A2 A3 A4 1 -0.55264 -0.02863 -0.03151 0.00790 0.00001 A5 A6 A7 A8 A9 1 -0.00903 0.00902 -0.10672 0.02864 0.03151 A10 A11 A12 A13 A14 1 0.01571 -0.02131 -0.00790 -0.10642 -0.02170 A15 A16 A17 A18 A19 1 0.01519 0.03014 0.03021 -0.00755 0.00000 A20 A21 A22 A23 A24 1 0.00920 -0.00920 -0.03014 -0.03022 0.00756 A25 A26 A27 A28 A29 1 0.10667 -0.01574 0.02138 0.10646 0.02164 A30 D1 D2 D3 D4 1 -0.01516 0.10682 0.10573 -0.01720 -0.01828 D5 D6 D7 D8 D9 1 0.06267 0.10679 -0.01721 0.06160 0.10573 D10 D11 D12 D13 D14 1 -0.01827 -0.00109 0.00298 -0.00747 0.00685 D15 D16 D17 D18 D19 1 0.01092 0.00047 -0.00353 0.00054 -0.00991 D20 D21 D22 D23 D24 1 -0.06325 -0.06174 0.01693 0.01845 -0.10672 D25 D26 D27 D28 D29 1 -0.10520 0.01693 -0.10670 0.01844 -0.10519 D30 D31 D32 D33 D34 1 0.06275 0.06166 -0.00108 0.00297 -0.00746 D35 D36 D37 D38 D39 1 0.00686 0.01091 0.00047 -0.00353 0.00051 D40 D41 D42 1 -0.00992 -0.06319 -0.06168 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06527 0.22855 0.00000 -0.20837 2 R2 0.00416 -0.00193 -0.00002 -0.02159 3 R3 0.00346 -0.00363 0.00180 -0.01837 4 R4 -0.06527 -0.22855 0.00000 0.01291 5 R5 0.00000 0.00000 -0.00385 0.01509 6 R6 0.57032 0.55264 -0.00200 0.01735 7 R7 -0.00417 0.00193 0.00000 0.02261 8 R8 -0.00346 0.00364 -0.01345 0.02451 9 R9 -0.06648 -0.22827 -0.00528 0.02493 10 R10 -0.00346 0.00363 -0.00041 0.02617 11 R11 -0.00416 0.00193 -0.00001 0.02814 12 R12 0.06648 0.22827 0.00000 0.03061 13 R13 0.00000 0.00000 0.00698 0.03307 14 R14 0.00346 -0.00363 0.00001 0.03325 15 R15 0.00417 -0.00193 -0.03849 0.04033 16 R16 -0.57032 -0.55264 0.00000 0.05829 17 A1 -0.02848 -0.02863 0.00000 0.05908 18 A2 -0.02272 -0.03151 0.00216 0.06108 19 A3 -0.02222 0.00790 0.00137 0.06166 20 A4 -0.00001 0.00001 -0.01737 0.06853 21 A5 -0.01384 -0.00903 0.00000 0.07142 22 A6 0.01383 0.00902 -0.00001 0.07399 23 A7 -0.10867 -0.10672 -0.02119 0.08098 24 A8 0.02848 0.02864 0.00000 0.12637 25 A9 0.02271 0.03151 -0.00001 0.13232 26 A10 -0.03786 0.01571 -0.00516 0.13876 27 A11 -0.01522 -0.02131 -0.01812 0.16539 28 A12 0.02222 -0.00790 0.00000 0.30433 29 A13 -0.10958 -0.10642 0.03378 0.35181 30 A14 -0.01438 -0.02170 0.00125 0.35923 31 A15 -0.03854 0.01519 0.00000 0.37612 32 A16 0.02047 0.03014 0.00000 0.38057 33 A17 0.03356 0.03021 0.00000 0.38200 34 A18 0.02069 -0.00755 0.00006 0.38244 35 A19 0.00001 0.00000 -0.00194 0.38482 36 A20 0.01361 0.00920 0.00010 0.38749 37 A21 -0.01360 -0.00920 -0.00010 0.38891 38 A22 -0.02046 -0.03014 -0.00136 0.38899 39 A23 -0.03356 -0.03022 0.00000 0.38934 40 A24 -0.02069 0.00756 -0.00086 0.41049 41 A25 0.10866 0.10667 -0.00273 0.46490 42 A26 0.03785 -0.01574 0.09979 0.57134 43 A27 0.01531 0.02138 0.000001000.00000 44 A28 0.10959 0.10646 0.000001000.00000 45 A29 0.01429 0.02164 0.000001000.00000 46 A30 0.03855 -0.01516 0.000001000.00000 47 D1 0.17276 0.10682 0.000001000.00000 48 D2 0.17121 0.10573 0.000001000.00000 49 D3 -0.01019 -0.01720 0.000001000.00000 50 D4 -0.01174 -0.01828 0.000001000.00000 51 D5 0.06470 0.06267 0.000001000.00000 52 D6 0.17274 0.10679 0.000001000.00000 53 D7 -0.01015 -0.01721 0.000001000.00000 54 D8 0.06295 0.06160 0.000001000.00000 55 D9 0.17099 0.10573 0.000001000.00000 56 D10 -0.01189 -0.01827 0.000001000.00000 57 D11 -0.00101 -0.00109 0.000001000.00000 58 D12 -0.00663 0.00298 0.000001000.00000 59 D13 -0.00185 -0.00747 0.000001000.00000 60 D14 0.00267 0.00685 0.000001000.00000 61 D15 -0.00295 0.01092 0.000001000.00000 62 D16 0.00183 0.00047 0.000001000.00000 63 D17 0.00566 -0.00353 0.000001000.00000 64 D18 0.00004 0.00054 0.000001000.00000 65 D19 0.00482 -0.00991 0.000001000.00000 66 D20 -0.06426 -0.06325 0.000001000.00000 67 D21 -0.06212 -0.06174 0.000001000.00000 68 D22 0.01068 0.01693 0.000001000.00000 69 D23 0.01281 0.01845 0.000001000.00000 70 D24 -0.17252 -0.10672 0.000001000.00000 71 D25 -0.17038 -0.10520 0.000001000.00000 72 D26 0.01063 0.01693 0.000001000.00000 73 D27 -0.17249 -0.10670 0.000001000.00000 74 D28 0.01296 0.01844 0.000001000.00000 75 D29 -0.17016 -0.10519 0.000001000.00000 76 D30 0.06474 0.06275 0.000001000.00000 77 D31 0.06319 0.06166 0.000001000.00000 78 D32 -0.00103 -0.00108 0.000001000.00000 79 D33 -0.00667 0.00297 0.000001000.00000 80 D34 -0.00187 -0.00746 0.000001000.00000 81 D35 0.00264 0.00686 0.000001000.00000 82 D36 -0.00300 0.01091 0.000001000.00000 83 D37 0.00180 0.00047 0.000001000.00000 84 D38 0.00561 -0.00353 0.000001000.00000 85 D39 -0.00003 0.00051 0.000001000.00000 86 D40 0.00477 -0.00992 0.000001000.00000 87 D41 -0.06421 -0.06319 0.000001000.00000 88 D42 -0.06188 -0.06168 0.000001000.00000 RFO step: Lambda0=9.694522962D-12 Lambda=-4.75756040D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.04367701 RMS(Int)= 0.00123376 Iteration 2 RMS(Cart)= 0.00166612 RMS(Int)= 0.00046705 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00046705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61678 -0.01883 0.00000 -0.00885 -0.00875 2.60803 R2 2.03082 -0.00128 0.00000 -0.00194 -0.00194 2.02888 R3 2.03305 -0.00125 0.00000 -0.00174 -0.00174 2.03130 R4 2.61677 -0.01883 0.00000 -0.00880 -0.00870 2.60807 R5 2.03721 -0.00955 0.00000 0.00160 0.00160 2.03881 R6 4.42421 0.02777 0.00000 -0.05257 -0.05257 4.37164 R7 2.03083 -0.00128 0.00000 -0.00194 -0.00194 2.02889 R8 2.03305 -0.00125 0.00000 -0.00174 -0.00174 2.03131 R9 2.62911 -0.01918 0.00000 -0.01065 -0.01075 2.61836 R10 2.03069 -0.00109 0.00000 -0.00084 -0.00084 2.02985 R11 2.03176 -0.00139 0.00000 -0.00240 -0.00240 2.02935 R12 2.62912 -0.01918 0.00000 -0.01061 -0.01071 2.61841 R13 2.03812 -0.00927 0.00000 0.00161 0.00161 2.03973 R14 2.03069 -0.00109 0.00000 -0.00084 -0.00084 2.02985 R15 2.03176 -0.00139 0.00000 -0.00241 -0.00241 2.02936 R16 4.42419 0.02777 0.00000 -0.05257 -0.05257 4.37162 A1 2.11392 -0.00225 0.00000 -0.00269 -0.00237 2.11155 A2 2.06783 -0.00145 0.00000 0.00560 0.00637 2.07420 A3 2.01059 0.00379 0.00000 0.00930 0.00798 2.01857 A4 2.10029 0.02173 0.00000 0.00924 0.00853 2.10882 A5 2.08199 -0.01203 0.00000 -0.01016 -0.01059 2.07140 A6 2.08198 -0.01203 0.00000 -0.01005 -0.01049 2.07150 A7 1.52403 0.01789 0.00000 0.04875 0.04847 1.57250 A8 2.11394 -0.00225 0.00000 -0.00266 -0.00234 2.11160 A9 2.06778 -0.00145 0.00000 0.00556 0.00633 2.07411 A10 1.77206 0.00235 0.00000 -0.02368 -0.02371 1.74835 A11 1.82093 -0.02129 0.00000 -0.05334 -0.05363 1.76730 A12 2.01057 0.00379 0.00000 0.00932 0.00799 2.01856 A13 1.59114 0.01716 0.00000 0.04251 0.04180 1.63294 A14 1.75590 -0.02076 0.00000 -0.04598 -0.04603 1.70987 A15 1.77315 0.00234 0.00000 -0.02295 -0.02281 1.75034 A16 2.06747 -0.00163 0.00000 0.00046 0.00116 2.06863 A17 2.11261 -0.00151 0.00000 0.00421 0.00442 2.11702 A18 2.01006 0.00327 0.00000 0.00661 0.00553 2.01559 A19 2.04589 0.02105 0.00000 0.01627 0.01600 2.06189 A20 2.10206 -0.01204 0.00000 -0.01413 -0.01453 2.08754 A21 2.10205 -0.01204 0.00000 -0.01402 -0.01442 2.08763 A22 2.06742 -0.00163 0.00000 0.00041 0.00112 2.06854 A23 2.11263 -0.00151 0.00000 0.00423 0.00444 2.11707 A24 2.01005 0.00327 0.00000 0.00662 0.00554 2.01559 A25 1.52407 0.01789 0.00000 0.04865 0.04837 1.57244 A26 1.77209 0.00235 0.00000 -0.02365 -0.02367 1.74841 A27 1.82075 -0.02128 0.00000 -0.05329 -0.05357 1.76718 A28 1.59111 0.01717 0.00000 0.04261 0.04190 1.63301 A29 1.75607 -0.02076 0.00000 -0.04603 -0.04608 1.70999 A30 1.77311 0.00234 0.00000 -0.02298 -0.02284 1.75026 D1 -2.86460 -0.01588 0.00000 -0.08134 -0.08154 -2.94614 D2 0.48619 -0.00168 0.00000 -0.02026 -0.02037 0.46582 D3 -0.18930 -0.01469 0.00000 -0.04937 -0.04941 -0.23870 D4 -3.12170 -0.00049 0.00000 0.01171 0.01177 -3.10993 D5 -1.64075 0.02931 0.00000 0.08296 0.08307 -1.55768 D6 2.86466 0.01588 0.00000 0.08130 0.08150 2.94616 D7 0.18947 0.01468 0.00000 0.04934 0.04938 0.23885 D8 1.29165 0.01511 0.00000 0.02187 0.02188 1.31353 D9 -0.48613 0.00168 0.00000 0.02021 0.02031 -0.46582 D10 3.12187 0.00048 0.00000 -0.01175 -0.01181 3.11006 D11 -0.02843 0.00126 0.00000 0.00777 0.00755 -0.02088 D12 2.05296 0.00080 0.00000 0.01195 0.01113 2.06410 D13 -2.15867 -0.00192 0.00000 -0.00390 -0.00377 -2.16243 D14 2.08747 0.00288 0.00000 0.01366 0.01323 2.10070 D15 -2.11433 0.00242 0.00000 0.01784 0.01681 -2.09751 D16 -0.04277 -0.00030 0.00000 0.00199 0.00192 -0.04086 D17 -2.10064 -0.00014 0.00000 -0.00632 -0.00557 -2.10622 D18 -0.01925 -0.00060 0.00000 -0.00213 -0.00199 -0.02124 D19 2.05230 -0.00332 0.00000 -0.01799 -0.01689 2.03542 D20 1.54863 -0.02892 0.00000 -0.07173 -0.07208 1.47654 D21 -1.32030 -0.01503 0.00000 -0.02193 -0.02208 -1.34238 D22 -0.24441 -0.01450 0.00000 -0.04290 -0.04294 -0.28735 D23 -3.11333 -0.00062 0.00000 0.00690 0.00706 -3.10627 D24 -2.91431 -0.01567 0.00000 -0.07146 -0.07172 -2.98603 D25 0.49995 -0.00179 0.00000 -0.02165 -0.02171 0.47824 D26 0.24458 0.01449 0.00000 0.04288 0.04292 0.28750 D27 2.91438 0.01567 0.00000 0.07141 0.07167 2.98605 D28 3.11350 0.00061 0.00000 -0.00694 -0.00710 3.10640 D29 -0.49988 0.00178 0.00000 0.02159 0.02165 -0.47824 D30 1.64074 -0.02931 0.00000 -0.08297 -0.08308 1.55766 D31 -1.29166 -0.01511 0.00000 -0.02189 -0.02191 -1.31356 D32 0.02848 -0.00126 0.00000 -0.00786 -0.00764 0.02083 D33 -2.05287 -0.00080 0.00000 -0.01203 -0.01121 -2.06408 D34 2.15872 0.00192 0.00000 0.00385 0.00371 2.16243 D35 -2.08741 -0.00288 0.00000 -0.01371 -0.01328 -2.10069 D36 2.11442 -0.00242 0.00000 -0.01787 -0.01684 2.09758 D37 0.04283 0.00030 0.00000 -0.00199 -0.00193 0.04091 D38 2.10074 0.00014 0.00000 0.00624 0.00550 2.10624 D39 0.01939 0.00060 0.00000 0.00208 0.00194 0.02132 D40 -2.05220 0.00332 0.00000 0.01796 0.01685 -2.03535 D41 -1.54863 0.02892 0.00000 0.07172 0.07207 -1.47656 D42 1.32029 0.01503 0.00000 0.02189 0.02205 1.34234 Item Value Threshold Converged? Maximum Force 0.029312 0.000450 NO RMS Force 0.012607 0.000300 NO Maximum Displacement 0.165794 0.001800 NO RMS Displacement 0.043807 0.001200 NO Predicted change in Energy=-2.034561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014179 -0.447627 0.115615 2 6 0 0.026059 0.170084 1.349111 3 6 0 1.223551 0.350046 2.011217 4 6 0 0.977176 -1.714178 3.026088 5 6 0 -0.245889 -1.960883 2.423534 6 6 0 -0.248592 -2.504106 1.148858 7 1 0 -0.906474 -0.432422 -0.481278 8 1 0 -0.893495 0.282790 1.902034 9 1 0 -1.132528 -1.471136 2.796465 10 1 0 0.653428 -2.958368 0.783062 11 1 0 -1.157258 -2.846570 0.690292 12 1 0 0.904638 -0.587732 -0.424384 13 1 0 1.286733 0.980978 2.877609 14 1 0 2.141519 0.209539 1.469879 15 1 0 1.853169 -2.185109 2.620302 16 1 0 1.042573 -1.428920 4.059329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380109 0.000000 3 C 2.400326 1.380130 0.000000 4 C 3.325326 2.695797 2.313370 0.000000 5 C 2.769499 2.401950 2.769414 1.385577 0.000000 6 C 2.313363 2.695706 3.325215 2.377076 1.385604 7 H 1.073639 2.140784 3.370726 4.182422 3.348208 8 H 2.120849 1.078891 2.120926 2.958173 2.392786 9 H 3.079810 2.476037 3.079679 2.136035 1.079379 10 H 2.682351 3.240558 3.574774 2.585341 2.120117 11 H 2.718788 3.306733 4.198981 3.360664 2.149223 12 H 1.074920 2.119310 2.629313 3.630414 3.364505 13 H 3.370741 2.140830 1.073640 2.716935 3.348083 14 H 2.629246 2.119272 1.074921 2.734624 3.364507 15 H 3.574813 3.240554 2.682240 1.074152 2.120150 16 H 4.199112 3.306871 2.718867 1.073888 2.149173 6 7 8 9 10 6 C 0.000000 7 H 2.716988 0.000000 8 H 2.958034 2.488347 0.000000 9 H 2.136113 3.445812 1.983280 0.000000 10 H 1.074152 3.226802 3.761672 3.074945 0.000000 11 H 1.073889 2.695102 3.366123 2.515630 1.816505 12 H 2.734505 1.818649 3.066483 3.912073 2.672255 13 H 4.182298 4.253231 2.488494 3.445616 4.506290 14 H 3.630366 3.675512 3.066502 3.912018 3.566758 15 H 2.585403 4.506366 3.761728 3.074927 2.326533 16 H 3.360651 5.040724 3.366338 2.515486 3.636560 11 12 13 14 15 11 H 0.000000 12 H 3.255190 0.000000 13 H 5.040592 3.675596 0.000000 14 H 4.563933 2.398698 1.818649 0.000000 15 H 3.636638 3.566713 3.226634 2.672257 0.000000 16 H 4.266075 4.564024 2.695123 3.255378 1.816504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169816 -1.199843 -0.192349 2 6 0 -1.168656 0.000303 0.489082 3 6 0 -1.169083 1.200483 -0.192332 4 6 0 1.144047 1.188225 -0.223354 5 6 0 1.233286 -0.000320 0.483202 6 6 0 1.143313 -1.188851 -0.223337 7 1 0 -1.348264 -2.126234 0.320153 8 1 0 -0.914638 0.000162 1.537644 9 1 0 1.068604 -0.000208 1.549943 10 1 0 1.277973 -1.163595 -1.288715 11 1 0 1.345801 -2.133419 0.245733 12 1 0 -1.393668 -1.198990 -1.243702 13 1 0 -1.346946 2.126997 0.320152 14 1 0 -1.393082 1.199707 -1.243654 15 1 0 1.278541 1.162938 -1.288752 16 1 0 1.347143 2.132656 0.245727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5231446 3.7513921 2.4325390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0924773954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.564949415 A.U. after 14 cycles Convg = 0.3502D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006687031 -0.000748504 0.013581360 2 6 0.022236318 0.036850324 -0.030007629 3 6 -0.013954191 -0.005409876 0.002466192 4 6 -0.014981163 0.005687007 0.000673722 5 6 0.021058999 -0.043559100 0.004561405 6 6 -0.009515088 0.009213109 0.009071530 7 1 -0.001509101 -0.005789450 0.003307845 8 1 0.004481454 0.012603571 -0.008222268 9 1 0.002252581 -0.014912678 0.004797471 10 1 -0.000509730 0.000573982 -0.000689244 11 1 -0.000335113 0.006122345 -0.002226382 12 1 -0.000665346 -0.001133931 0.000265817 13 1 -0.001420027 -0.005727811 0.003446779 14 1 -0.000134792 -0.000801525 0.001078645 15 1 0.000120064 0.000974848 0.000284579 16 1 -0.000437835 0.006057687 -0.002389822 ------------------------------------------------------------------- Cartesian Forces: Max 0.043559100 RMS 0.011876644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021431209 RMS 0.008548433 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 --- -0.20829 -0.02150 -0.01972 0.01290 0.01430 Eigenvalues --- 0.01725 0.02259 0.02412 0.02477 0.02614 Eigenvalues --- 0.02810 0.03036 0.03293 0.03308 0.04460 Eigenvalues --- 0.05815 0.05903 0.06097 0.06159 0.07116 Eigenvalues --- 0.07172 0.07361 0.08409 0.12438 0.13089 Eigenvalues --- 0.13794 0.15957 0.30349 0.34720 0.35920 Eigenvalues --- 0.37571 0.38055 0.38200 0.38242 0.38479 Eigenvalues --- 0.38747 0.38887 0.38900 0.38933 0.41000 Eigenvalues --- 0.46382 0.539421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22857 -0.00193 -0.00363 -0.22857 0.00000 R6 R7 R8 R9 R10 1 0.55610 0.00193 0.00363 -0.22852 0.00363 R11 R12 R13 R14 R15 1 0.00193 0.22853 0.00001 -0.00363 -0.00193 R16 A1 A2 A3 A4 1 -0.55610 -0.02736 -0.02910 0.00836 0.00001 A5 A6 A7 A8 A9 1 -0.00869 0.00869 -0.10361 0.02737 0.02911 A10 A11 A12 A13 A14 1 0.01261 -0.02031 -0.00837 -0.10381 -0.02073 A15 A16 A17 A18 A19 1 0.01253 0.02791 0.02920 -0.00808 0.00000 A20 A21 A22 A23 A24 1 0.00860 -0.00860 -0.02791 -0.02921 0.00809 A25 A26 A27 A28 A29 1 0.10356 -0.01263 0.02038 0.10386 0.02067 A30 D1 D2 D3 D4 1 -0.01251 0.10574 0.10441 -0.01775 -0.01908 D5 D6 D7 D8 D9 1 0.06041 0.10572 -0.01776 0.05910 0.10441 D10 D11 D12 D13 D14 1 -0.01907 -0.00087 0.00416 -0.00691 0.00660 D15 D16 D17 D18 D19 1 0.01163 0.00056 -0.00461 0.00042 -0.01065 D20 D21 D22 D23 D24 1 -0.06030 -0.05867 0.01757 0.01921 -0.10577 D25 D26 D27 D28 D29 1 -0.10413 0.01757 -0.10576 0.01920 -0.10412 D30 D31 D32 D33 D34 1 0.06049 0.05916 -0.00086 0.00416 -0.00690 D35 D36 D37 D38 D39 1 0.00661 0.01162 0.00056 -0.00462 0.00040 D40 D41 D42 1 -0.01066 -0.06025 -0.05861 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06535 0.22857 0.00000 -0.20829 2 R2 0.00416 -0.00193 0.00010 -0.02150 3 R3 0.00346 -0.00363 -0.00545 -0.01972 4 R4 -0.06535 -0.22857 -0.00006 0.01290 5 R5 0.00000 0.00000 -0.00800 0.01430 6 R6 0.57169 0.55610 -0.00066 0.01725 7 R7 -0.00417 0.00193 0.00000 0.02259 8 R8 -0.00346 0.00363 0.01215 0.02412 9 R9 -0.06649 -0.22852 -0.00118 0.02477 10 R10 -0.00346 0.00363 -0.00038 0.02614 11 R11 -0.00416 0.00193 -0.00001 0.02810 12 R12 0.06649 0.22853 0.00000 0.03036 13 R13 0.00000 0.00001 -0.00004 0.03293 14 R14 0.00346 -0.00363 0.00080 0.03308 15 R15 0.00417 -0.00193 -0.03048 0.04460 16 R16 -0.57169 -0.55610 0.00000 0.05815 17 A1 -0.02860 -0.02736 0.00000 0.05903 18 A2 -0.02022 -0.02910 0.00168 0.06097 19 A3 -0.01969 0.00836 0.00087 0.06159 20 A4 -0.00001 0.00001 0.00002 0.07116 21 A5 -0.01355 -0.00869 -0.01328 0.07172 22 A6 0.01354 0.00869 0.00000 0.07361 23 A7 -0.10819 -0.10361 -0.02320 0.08409 24 A8 0.02860 0.02737 0.00000 0.12438 25 A9 0.02021 0.02911 0.00000 0.13089 26 A10 -0.03926 0.01261 -0.00450 0.13794 27 A11 -0.01397 -0.02031 -0.01271 0.15957 28 A12 0.01969 -0.00837 0.00000 0.30349 29 A13 -0.10917 -0.10381 0.02427 0.34720 30 A14 -0.01342 -0.02073 0.00068 0.35920 31 A15 -0.03923 0.01253 -0.00001 0.37571 32 A16 0.01823 0.02791 0.00000 0.38055 33 A17 0.03353 0.02920 0.00000 0.38200 34 A18 0.01835 -0.00808 0.00004 0.38242 35 A19 0.00001 0.00000 -0.00097 0.38479 36 A20 0.01310 0.00860 0.00011 0.38747 37 A21 -0.01308 -0.00860 -0.00004 0.38887 38 A22 -0.01822 -0.02791 -0.00066 0.38900 39 A23 -0.03354 -0.02921 0.00000 0.38933 40 A24 -0.01835 0.00809 -0.00082 0.41000 41 A25 0.10817 0.10356 0.00250 0.46382 42 A26 0.03926 -0.01263 -0.06132 0.53942 43 A27 0.01406 0.02038 0.000001000.00000 44 A28 0.10920 0.10386 0.000001000.00000 45 A29 0.01334 0.02067 0.000001000.00000 46 A30 0.03923 -0.01251 0.000001000.00000 47 D1 0.17258 0.10574 0.000001000.00000 48 D2 0.17063 0.10441 0.000001000.00000 49 D3 -0.01095 -0.01775 0.000001000.00000 50 D4 -0.01291 -0.01908 0.000001000.00000 51 D5 0.06372 0.06041 0.000001000.00000 52 D6 0.17256 0.10572 0.000001000.00000 53 D7 -0.01091 -0.01776 0.000001000.00000 54 D8 0.06157 0.05910 0.000001000.00000 55 D9 0.17041 0.10441 0.000001000.00000 56 D10 -0.01306 -0.01907 0.000001000.00000 57 D11 -0.00089 -0.00087 0.000001000.00000 58 D12 -0.00569 0.00416 0.000001000.00000 59 D13 -0.00018 -0.00691 0.000001000.00000 60 D14 0.00104 0.00660 0.000001000.00000 61 D15 -0.00376 0.01163 0.000001000.00000 62 D16 0.00175 0.00056 0.000001000.00000 63 D17 0.00482 -0.00461 0.000001000.00000 64 D18 0.00002 0.00042 0.000001000.00000 65 D19 0.00553 -0.01065 0.000001000.00000 66 D20 -0.06279 -0.06030 0.000001000.00000 67 D21 -0.06041 -0.05867 0.000001000.00000 68 D22 0.01134 0.01757 0.000001000.00000 69 D23 0.01373 0.01921 0.000001000.00000 70 D24 -0.17238 -0.10577 0.000001000.00000 71 D25 -0.16999 -0.10413 0.000001000.00000 72 D26 0.01129 0.01757 0.000001000.00000 73 D27 -0.17236 -0.10576 0.000001000.00000 74 D28 0.01388 0.01920 0.000001000.00000 75 D29 -0.16977 -0.10412 0.000001000.00000 76 D30 0.06377 0.06049 0.000001000.00000 77 D31 0.06181 0.05916 0.000001000.00000 78 D32 -0.00091 -0.00086 0.000001000.00000 79 D33 -0.00573 0.00416 0.000001000.00000 80 D34 -0.00020 -0.00690 0.000001000.00000 81 D35 0.00102 0.00661 0.000001000.00000 82 D36 -0.00380 0.01162 0.000001000.00000 83 D37 0.00173 0.00056 0.000001000.00000 84 D38 0.00477 -0.00462 0.000001000.00000 85 D39 -0.00005 0.00040 0.000001000.00000 86 D40 0.00548 -0.01066 0.000001000.00000 87 D41 -0.06275 -0.06025 0.000001000.00000 88 D42 -0.06016 -0.05861 0.000001000.00000 RFO step: Lambda0=2.170069680D-13 Lambda=-3.34128538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.04285672 RMS(Int)= 0.00169473 Iteration 2 RMS(Cart)= 0.00192005 RMS(Int)= 0.00066201 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00066199 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60803 -0.01100 0.00000 0.00330 0.00413 2.61215 R2 2.02888 -0.00067 0.00000 -0.00022 -0.00022 2.02867 R3 2.03130 -0.00055 0.00000 -0.00102 -0.00102 2.03028 R4 2.60807 -0.01102 0.00000 0.00276 0.00359 2.61166 R5 2.03881 -0.00672 0.00000 0.00315 0.00315 2.04196 R6 4.37164 0.01653 0.00000 -0.05838 -0.05839 4.31324 R7 2.02889 -0.00067 0.00000 -0.00020 -0.00020 2.02868 R8 2.03131 -0.00055 0.00000 -0.00102 -0.00102 2.03028 R9 2.61836 -0.01145 0.00000 -0.00876 -0.00959 2.60877 R10 2.02985 -0.00044 0.00000 0.00112 0.00112 2.03097 R11 2.02935 -0.00072 0.00000 -0.00092 -0.00092 2.02843 R12 2.61841 -0.01147 0.00000 -0.00929 -0.01012 2.60829 R13 2.03973 -0.00696 0.00000 -0.00255 -0.00255 2.03718 R14 2.02985 -0.00044 0.00000 0.00112 0.00112 2.03097 R15 2.02936 -0.00072 0.00000 -0.00090 -0.00090 2.02845 R16 4.37162 0.01653 0.00000 -0.05842 -0.05841 4.31321 A1 2.11155 -0.00160 0.00000 -0.00592 -0.00624 2.10531 A2 2.07420 -0.00037 0.00000 0.00107 0.00165 2.07585 A3 2.01857 0.00206 0.00000 0.00344 0.00295 2.02152 A4 2.10882 0.01320 0.00000 -0.03429 -0.03596 2.07286 A5 2.07140 -0.00765 0.00000 0.00907 0.00866 2.08006 A6 2.07150 -0.00766 0.00000 0.00785 0.00745 2.07895 A7 1.57250 0.01215 0.00000 0.06582 0.06786 1.64036 A8 2.11160 -0.00161 0.00000 -0.00626 -0.00658 2.10502 A9 2.07411 -0.00036 0.00000 0.00181 0.00236 2.07647 A10 1.74835 0.00211 0.00000 -0.00206 -0.00332 1.74503 A11 1.76730 -0.01506 0.00000 -0.06323 -0.06376 1.70355 A12 2.01856 0.00206 0.00000 0.00335 0.00288 2.02144 A13 1.63294 0.01114 0.00000 0.01960 0.01902 1.65196 A14 1.70987 -0.01402 0.00000 -0.01427 -0.01418 1.69569 A15 1.75034 0.00198 0.00000 -0.00336 -0.00307 1.74728 A16 2.06863 -0.00068 0.00000 -0.00756 -0.00693 2.06170 A17 2.11702 -0.00101 0.00000 0.00358 0.00312 2.12015 A18 2.01559 0.00176 0.00000 0.00267 0.00256 2.01815 A19 2.06189 0.01333 0.00000 0.01194 0.01292 2.07481 A20 2.08754 -0.00782 0.00000 -0.00876 -0.00937 2.07817 A21 2.08763 -0.00783 0.00000 -0.00997 -0.01058 2.07705 A22 2.06854 -0.00068 0.00000 -0.00685 -0.00622 2.06231 A23 2.11707 -0.00101 0.00000 0.00325 0.00279 2.11986 A24 2.01559 0.00176 0.00000 0.00259 0.00249 2.01808 A25 1.57244 0.01215 0.00000 0.06698 0.06901 1.64145 A26 1.74841 0.00211 0.00000 -0.00250 -0.00379 1.74462 A27 1.76718 -0.01505 0.00000 -0.06325 -0.06375 1.70343 A28 1.63301 0.01114 0.00000 0.01845 0.01788 1.65089 A29 1.70999 -0.01402 0.00000 -0.01429 -0.01419 1.69580 A30 1.75026 0.00199 0.00000 -0.00286 -0.00257 1.74769 D1 -2.94614 -0.01170 0.00000 -0.07005 -0.06924 -3.01538 D2 0.46582 -0.00157 0.00000 0.00163 0.00180 0.46762 D3 -0.23870 -0.01096 0.00000 -0.07283 -0.07273 -0.31143 D4 -3.10993 -0.00083 0.00000 -0.00116 -0.00168 -3.11161 D5 -1.55768 0.02143 0.00000 0.10758 0.10660 -1.45108 D6 2.94616 0.01170 0.00000 0.07038 0.06956 3.01572 D7 0.23885 0.01095 0.00000 0.07239 0.07227 0.31112 D8 1.31353 0.01130 0.00000 0.03609 0.03579 1.34932 D9 -0.46582 0.00157 0.00000 -0.00111 -0.00125 -0.46707 D10 3.11006 0.00083 0.00000 0.00090 0.00146 3.11152 D11 -0.02088 0.00102 0.00000 0.02523 0.02369 0.00281 D12 2.06410 0.00039 0.00000 0.01921 0.01805 2.08215 D13 -2.16243 -0.00117 0.00000 0.01716 0.01611 -2.14633 D14 2.10070 0.00218 0.00000 0.03253 0.03212 2.13282 D15 -2.09751 0.00156 0.00000 0.02651 0.02649 -2.07103 D16 -0.04086 -0.00001 0.00000 0.02446 0.02454 -0.01632 D17 -2.10622 0.00032 0.00000 0.01550 0.01556 -2.09065 D18 -0.02124 -0.00030 0.00000 0.00948 0.00993 -0.01131 D19 2.03542 -0.00186 0.00000 0.00743 0.00799 2.04340 D20 1.47654 -0.02034 0.00000 -0.04197 -0.04225 1.43429 D21 -1.34238 -0.01105 0.00000 -0.01714 -0.01725 -1.35962 D22 -0.28735 -0.01040 0.00000 -0.03535 -0.03543 -0.32278 D23 -3.10627 -0.00111 0.00000 -0.01053 -0.01043 -3.11670 D24 -2.98603 -0.01103 0.00000 -0.03257 -0.03284 -3.01887 D25 0.47824 -0.00174 0.00000 -0.00775 -0.00784 0.47040 D26 0.28750 0.01040 0.00000 0.03491 0.03498 0.32248 D27 2.98605 0.01103 0.00000 0.03290 0.03315 3.01920 D28 3.10640 0.00111 0.00000 0.01031 0.01022 3.11662 D29 -0.47824 0.00174 0.00000 0.00830 0.00839 -0.46984 D30 1.55766 -0.02143 0.00000 -0.10748 -0.10651 1.45115 D31 -1.31356 -0.01130 0.00000 -0.03581 -0.03547 -1.34903 D32 0.02083 -0.00101 0.00000 -0.02405 -0.02249 -0.00166 D33 -2.06408 -0.00039 0.00000 -0.01852 -0.01736 -2.08144 D34 2.16243 0.00117 0.00000 -0.01652 -0.01545 2.14698 D35 -2.10069 -0.00218 0.00000 -0.03189 -0.03147 -2.13216 D36 2.09758 -0.00156 0.00000 -0.02636 -0.02634 2.07124 D37 0.04091 0.00000 0.00000 -0.02436 -0.02444 0.01647 D38 2.10624 -0.00032 0.00000 -0.01481 -0.01488 2.09136 D39 0.02132 0.00030 0.00000 -0.00928 -0.00975 0.01157 D40 -2.03535 0.00186 0.00000 -0.00728 -0.00784 -2.04319 D41 -1.47656 0.02035 0.00000 0.04207 0.04233 -1.43423 D42 1.34234 0.01105 0.00000 0.01748 0.01757 1.35991 Item Value Threshold Converged? Maximum Force 0.021431 0.000450 NO RMS Force 0.008548 0.000300 NO Maximum Displacement 0.235695 0.001800 NO RMS Displacement 0.043236 0.001200 NO Predicted change in Energy=-1.300844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021876 -0.456765 0.138290 2 6 0 0.007721 0.236542 1.333773 3 6 0 1.205403 0.334342 2.016412 4 6 0 0.984549 -1.705066 3.017269 5 6 0 -0.229034 -1.989998 2.424134 6 6 0 -0.240895 -2.495928 1.140007 7 1 0 -0.904070 -0.454682 -0.473415 8 1 0 -0.916636 0.407515 1.866629 9 1 0 -1.122953 -1.529636 2.812879 10 1 0 0.664526 -2.930912 0.757812 11 1 0 -1.149343 -2.835694 0.680127 12 1 0 0.902607 -0.648830 -0.374287 13 1 0 1.290082 0.959668 2.884901 14 1 0 2.121490 0.136500 1.491120 15 1 0 1.868793 -2.153987 2.602954 16 1 0 1.050068 -1.416682 4.049127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382292 0.000000 3 C 2.378951 1.382029 0.000000 4 C 3.295400 2.749216 2.282471 0.000000 5 C 2.760217 2.490465 2.761594 1.380500 0.000000 6 C 2.282453 2.750591 3.297013 2.377244 1.380250 7 H 1.073524 2.138944 3.357331 4.161155 3.347933 8 H 2.129490 1.080556 2.128576 3.066182 2.555714 9 H 3.084939 2.566235 3.087072 2.124645 1.078029 10 H 2.641280 3.285710 3.540976 2.590416 2.111965 11 H 2.687764 3.347340 4.168887 3.360662 2.145631 12 H 1.074380 2.121833 2.602644 3.553167 3.303105 13 H 3.357288 2.138541 1.073533 2.685456 3.349708 14 H 2.603100 2.121977 1.074378 2.648231 3.304159 15 H 3.539740 3.284667 2.641193 1.074744 2.111811 16 H 4.167151 3.345562 2.687405 1.073401 2.146019 6 7 8 9 10 6 C 0.000000 7 H 2.685073 0.000000 8 H 3.068320 2.493861 0.000000 9 H 2.123735 3.464558 2.165758 0.000000 10 H 1.074742 3.179329 3.856766 3.062998 0.000000 11 H 1.073410 2.657073 3.461263 2.501023 1.818028 12 H 2.648104 1.819781 3.073632 3.877724 2.558561 13 H 4.162894 4.253583 2.492259 3.467645 4.477995 14 H 3.554408 3.655531 3.073217 3.879364 3.474119 15 H 2.589965 4.476656 3.855137 3.063401 2.336326 16 H 3.360705 5.019709 3.458166 2.502616 3.643390 11 12 13 14 15 11 H 0.000000 12 H 3.178784 0.000000 13 H 5.021613 3.655093 0.000000 14 H 4.493328 2.362660 1.819744 0.000000 15 H 3.642957 3.473180 3.179504 2.558586 0.000000 16 H 4.266283 4.491986 2.657079 3.178634 1.818061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138229 1.193982 -0.206272 2 6 0 1.240404 0.004630 0.490674 3 6 0 1.148797 -1.184945 -0.206836 4 6 0 -1.133659 -1.193105 -0.207497 5 6 0 -1.250038 -0.004680 0.485239 6 6 0 -1.144202 1.184116 -0.208052 7 1 0 1.319465 2.132029 0.283295 8 1 0 1.069769 0.002954 1.557671 9 1 0 -1.095974 -0.003080 1.552201 10 1 0 -1.277281 1.163063 -1.274315 11 1 0 -1.337544 2.127865 0.265409 12 1 0 1.281171 1.186474 -1.271074 13 1 0 1.338103 -2.121513 0.282528 14 1 0 1.291281 -1.176164 -1.271688 15 1 0 -1.267302 -1.173241 -1.273715 16 1 0 -1.318872 -2.138377 0.266156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5452311 3.7358130 2.4352816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1160796151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.577687661 A.U. after 12 cycles Convg = 0.7582D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011344409 -0.000367544 0.011010074 2 6 0.023833650 0.017269513 -0.023021496 3 6 -0.013993552 -0.002235450 0.006827472 4 6 -0.009093070 0.006813323 0.000072022 5 6 0.015192087 -0.029930741 0.002865390 6 6 -0.006630094 0.008400800 0.003596108 7 1 -0.000985967 -0.004712283 0.001904015 8 1 0.005094756 0.009991428 -0.007634720 9 1 0.001017362 -0.011781507 0.004396335 10 1 -0.001075494 -0.000102791 -0.001236928 11 1 -0.000513293 0.004947447 -0.001526687 12 1 -0.000755323 -0.000035497 -0.000179319 13 1 -0.000376033 -0.004349170 0.002819274 14 1 -0.000215359 0.000321048 0.000652116 15 1 0.000560733 0.000954295 0.001255082 16 1 -0.000715993 0.004817128 -0.001798739 ------------------------------------------------------------------- Cartesian Forces: Max 0.029930741 RMS 0.008830504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015411257 RMS 0.006225822 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 --- -0.20815 -0.02139 -0.00589 0.01288 0.01493 Eigenvalues --- 0.01651 0.02010 0.02256 0.02510 0.02635 Eigenvalues --- 0.02805 0.03016 0.03094 0.03264 0.03827 Eigenvalues --- 0.05794 0.05895 0.06085 0.06165 0.07067 Eigenvalues --- 0.07080 0.07320 0.08287 0.12230 0.12916 Eigenvalues --- 0.13895 0.16098 0.30244 0.34395 0.35921 Eigenvalues --- 0.37539 0.38054 0.38199 0.38241 0.38474 Eigenvalues --- 0.38746 0.38884 0.38899 0.38932 0.40978 Eigenvalues --- 0.46288 0.529891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22844 0.00193 0.00362 0.22839 0.00000 R6 R7 R8 R9 R10 1 -0.55874 -0.00193 -0.00362 0.22864 -0.00362 R11 R12 R13 R14 R15 1 -0.00193 -0.22860 -0.00001 0.00362 0.00193 R16 A1 A2 A3 A4 1 0.55877 0.02841 0.02768 -0.00786 -0.00001 A5 A6 A7 A8 A9 1 0.00832 -0.00831 0.10049 -0.02840 -0.02761 A10 A11 A12 A13 A14 1 -0.00986 0.02070 0.00787 0.10095 0.02133 A15 A16 A17 A18 A19 1 -0.01055 -0.02745 -0.02929 0.00770 0.00001 A20 A21 A22 A23 A24 1 -0.00823 0.00824 0.02737 0.02928 -0.00771 A25 A26 A27 A28 A29 1 -0.10055 0.00993 -0.02079 -0.10091 -0.02123 A30 D1 D2 D3 D4 1 0.01048 -0.10466 -0.10300 0.01755 0.01921 D5 D6 D7 D8 D9 1 -0.05949 -0.10463 0.01757 -0.05786 -0.10299 D10 D11 D12 D13 D14 1 0.01920 0.00002 -0.00544 0.00581 -0.00598 D15 D16 D17 D18 D19 1 -0.01143 -0.00019 0.00543 -0.00003 0.01122 D20 D21 D22 D23 D24 1 0.05863 0.05696 -0.01730 -0.01897 0.10489 D25 D26 D27 D28 D29 1 0.10321 -0.01734 0.10483 -0.01898 0.10319 D30 D31 D32 D33 D34 1 -0.05955 -0.05789 0.00002 -0.00544 0.00582 D35 D36 D37 D38 D39 1 -0.00597 -0.01143 -0.00017 0.00542 -0.00004 D40 D41 D42 1 0.01122 0.05855 0.05691 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06578 -0.22844 -0.00001 -0.20815 2 R2 0.00416 0.00193 -0.00071 -0.02139 3 R3 0.00346 0.00362 0.01460 -0.00589 4 R4 -0.06573 0.22839 0.00135 0.01288 5 R5 0.00000 0.00000 0.01335 0.01493 6 R6 0.57231 -0.55874 0.00537 0.01651 7 R7 -0.00417 -0.00193 0.01505 0.02010 8 R8 -0.00346 -0.00362 0.00001 0.02256 9 R9 -0.06608 0.22864 -0.00241 0.02510 10 R10 -0.00346 -0.00362 0.00151 0.02635 11 R11 -0.00416 -0.00193 0.00000 0.02805 12 R12 0.06603 -0.22860 0.00001 0.03016 13 R13 0.00000 -0.00001 -0.01004 0.03094 14 R14 0.00346 0.00362 0.00000 0.03264 15 R15 0.00417 0.00193 -0.01760 0.03827 16 R16 -0.57231 0.55877 0.00000 0.05794 17 A1 -0.03264 0.02841 0.00003 0.05895 18 A2 -0.01855 0.02768 0.00113 0.06085 19 A3 -0.01825 -0.00786 0.00085 0.06165 20 A4 0.00001 -0.00001 -0.00849 0.07067 21 A5 -0.01322 0.00832 -0.00001 0.07080 22 A6 0.01319 -0.00831 -0.00008 0.07320 23 A7 -0.10791 0.10049 0.01335 0.08287 24 A8 0.03259 -0.02840 0.00000 0.12230 25 A9 0.01846 -0.02761 0.00000 0.12916 26 A10 -0.04032 -0.00986 0.00224 0.13895 27 A11 -0.01371 0.02070 -0.00748 0.16098 28 A12 0.01824 0.00787 0.00000 0.30244 29 A13 -0.10816 0.10095 0.01780 0.34395 30 A14 -0.01442 0.02133 0.00094 0.35921 31 A15 -0.03927 -0.01055 -0.00010 0.37539 32 A16 0.01826 -0.02745 0.00001 0.38054 33 A17 0.03416 -0.02929 0.00000 0.38199 34 A18 0.01820 0.00770 -0.00005 0.38241 35 A19 0.00000 0.00001 -0.00106 0.38474 36 A20 0.01310 -0.00823 -0.00029 0.38746 37 A21 -0.01307 0.00824 0.00000 0.38884 38 A22 -0.01817 0.02737 -0.00075 0.38899 39 A23 -0.03410 0.02928 0.00000 0.38932 40 A24 -0.01820 -0.00771 0.00135 0.40978 41 A25 0.10799 -0.10055 0.00725 0.46288 42 A26 0.04025 0.00993 -0.04070 0.52989 43 A27 0.01383 -0.02079 0.000001000.00000 44 A28 0.10808 -0.10091 0.000001000.00000 45 A29 0.01431 -0.02123 0.000001000.00000 46 A30 0.03935 0.01048 0.000001000.00000 47 D1 0.17210 -0.10466 0.000001000.00000 48 D2 0.16956 -0.10300 0.000001000.00000 49 D3 -0.01108 0.01755 0.000001000.00000 50 D4 -0.01362 0.01921 0.000001000.00000 51 D5 0.06382 -0.05949 0.000001000.00000 52 D6 0.17203 -0.10463 0.000001000.00000 53 D7 -0.01107 0.01757 0.000001000.00000 54 D8 0.06112 -0.05786 0.000001000.00000 55 D9 0.16933 -0.10299 0.000001000.00000 56 D10 -0.01377 0.01920 0.000001000.00000 57 D11 -0.00012 0.00002 0.000001000.00000 58 D12 -0.00428 -0.00544 0.000001000.00000 59 D13 0.00159 0.00581 0.000001000.00000 60 D14 -0.00131 -0.00598 0.000001000.00000 61 D15 -0.00547 -0.01143 0.000001000.00000 62 D16 0.00040 -0.00019 0.000001000.00000 63 D17 0.00416 0.00543 0.000001000.00000 64 D18 -0.00001 -0.00003 0.000001000.00000 65 D19 0.00587 0.01122 0.000001000.00000 66 D20 -0.06285 0.05863 0.000001000.00000 67 D21 -0.06030 0.05696 0.000001000.00000 68 D22 0.01086 -0.01730 0.000001000.00000 69 D23 0.01340 -0.01897 0.000001000.00000 70 D24 -0.17232 0.10489 0.000001000.00000 71 D25 -0.16978 0.10321 0.000001000.00000 72 D26 0.01084 -0.01734 0.000001000.00000 73 D27 -0.17227 0.10483 0.000001000.00000 74 D28 0.01356 -0.01898 0.000001000.00000 75 D29 -0.16955 0.10319 0.000001000.00000 76 D30 0.06389 -0.05955 0.000001000.00000 77 D31 0.06135 -0.05789 0.000001000.00000 78 D32 -0.00013 0.00002 0.000001000.00000 79 D33 -0.00430 -0.00544 0.000001000.00000 80 D34 0.00156 0.00582 0.000001000.00000 81 D35 -0.00135 -0.00597 0.000001000.00000 82 D36 -0.00551 -0.01143 0.000001000.00000 83 D37 0.00035 -0.00017 0.000001000.00000 84 D38 0.00414 0.00542 0.000001000.00000 85 D39 -0.00003 -0.00004 0.000001000.00000 86 D40 0.00583 0.01122 0.000001000.00000 87 D41 -0.06279 0.05855 0.000001000.00000 88 D42 -0.06007 0.05691 0.000001000.00000 RFO step: Lambda0=1.670549671D-10 Lambda=-3.05610811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.04450672 RMS(Int)= 0.00116269 Iteration 2 RMS(Cart)= 0.00147518 RMS(Int)= 0.00045982 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00045981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61215 -0.00737 0.00000 -0.01176 -0.01200 2.60015 R2 2.02867 -0.00028 0.00000 -0.00093 -0.00093 2.02774 R3 2.03028 -0.00056 0.00000 0.00054 0.00054 2.03083 R4 2.61166 -0.00716 0.00000 -0.00613 -0.00623 2.60542 R5 2.04196 -0.00654 0.00000 -0.00287 -0.00287 2.03908 R6 4.31324 0.00883 0.00000 -0.08398 -0.08403 4.22921 R7 2.02868 -0.00028 0.00000 -0.00111 -0.00111 2.02757 R8 2.03028 -0.00056 0.00000 0.00059 0.00059 2.03087 R9 2.60877 -0.00525 0.00000 0.00465 0.00474 2.61351 R10 2.03097 -0.00042 0.00000 -0.00125 -0.00125 2.02972 R11 2.02843 -0.00048 0.00000 -0.00041 -0.00041 2.02802 R12 2.60829 -0.00503 0.00000 0.01027 0.01051 2.61881 R13 2.03718 -0.00429 0.00000 0.00599 0.00599 2.04317 R14 2.03097 -0.00042 0.00000 -0.00120 -0.00120 2.02976 R15 2.02845 -0.00048 0.00000 -0.00059 -0.00059 2.02786 R16 4.31321 0.00882 0.00000 -0.08393 -0.08387 4.22934 A1 2.10531 -0.00028 0.00000 0.00540 0.00535 2.11066 A2 2.07585 -0.00052 0.00000 0.00401 0.00433 2.08018 A3 2.02152 0.00091 0.00000 -0.00128 -0.00160 2.01992 A4 2.07286 0.01381 0.00000 0.05384 0.05450 2.12735 A5 2.08006 -0.00777 0.00000 -0.03434 -0.03470 2.04536 A6 2.07895 -0.00765 0.00000 -0.02138 -0.02162 2.05733 A7 1.64036 0.00810 0.00000 0.02005 0.01893 1.65928 A8 2.10502 -0.00022 0.00000 0.00892 0.00884 2.11386 A9 2.07647 -0.00059 0.00000 -0.00351 -0.00303 2.07345 A10 1.74503 0.00151 0.00000 -0.01867 -0.01801 1.72702 A11 1.70355 -0.01030 0.00000 -0.01379 -0.01373 1.68981 A12 2.02144 0.00093 0.00000 -0.00048 -0.00081 2.02063 A13 1.65196 0.00744 0.00000 0.04806 0.04730 1.69926 A14 1.69569 -0.01021 0.00000 -0.05297 -0.05307 1.64262 A15 1.74728 0.00176 0.00000 -0.01334 -0.01296 1.73431 A16 2.06170 0.00073 0.00000 0.01689 0.01738 2.07909 A17 2.12015 -0.00144 0.00000 -0.01056 -0.01015 2.11000 A18 2.01815 0.00092 0.00000 0.00062 -0.00028 2.01787 A19 2.07481 0.01205 0.00000 0.00700 0.00564 2.08045 A20 2.07817 -0.00690 0.00000 -0.01667 -0.01641 2.06175 A21 2.07705 -0.00678 0.00000 -0.00372 -0.00354 2.07350 A22 2.06231 0.00065 0.00000 0.00938 0.01017 2.07248 A23 2.11986 -0.00139 0.00000 -0.00709 -0.00676 2.11310 A24 2.01808 0.00094 0.00000 0.00141 0.00038 2.01846 A25 1.64145 0.00802 0.00000 0.00773 0.00640 1.64785 A26 1.74462 0.00159 0.00000 -0.01370 -0.01311 1.73152 A27 1.70343 -0.01031 0.00000 -0.01352 -0.01317 1.69025 A28 1.65089 0.00753 0.00000 0.06035 0.05976 1.71065 A29 1.69580 -0.01019 0.00000 -0.05309 -0.05328 1.64252 A30 1.74769 0.00167 0.00000 -0.01848 -0.01829 1.72940 D1 -3.01538 -0.00855 0.00000 -0.04961 -0.05008 -3.06546 D2 0.46762 -0.00189 0.00000 -0.03945 -0.03956 0.42807 D3 -0.31143 -0.00801 0.00000 -0.02900 -0.02902 -0.34045 D4 -3.11161 -0.00135 0.00000 -0.01884 -0.01849 -3.13010 D5 -1.45108 0.01535 0.00000 0.03851 0.03918 -1.41190 D6 3.01572 0.00854 0.00000 0.04604 0.04652 3.06224 D7 0.31112 0.00802 0.00000 0.03351 0.03364 0.34477 D8 1.34932 0.00867 0.00000 0.02577 0.02614 1.37546 D9 -0.46707 0.00185 0.00000 0.03331 0.03348 -0.43359 D10 3.11152 0.00133 0.00000 0.02078 0.02060 3.13212 D11 0.00281 -0.00081 0.00000 -0.02546 -0.02457 -0.02176 D12 2.08215 -0.00032 0.00000 -0.00777 -0.00802 2.07413 D13 -2.14633 -0.00168 0.00000 -0.02443 -0.02385 -2.17018 D14 2.13282 0.00129 0.00000 -0.01480 -0.01434 2.11848 D15 -2.07103 0.00177 0.00000 0.00290 0.00220 -2.06882 D16 -0.01632 0.00042 0.00000 -0.01377 -0.01363 -0.02994 D17 -2.09065 -0.00016 0.00000 -0.02360 -0.02284 -2.11350 D18 -0.01131 0.00033 0.00000 -0.00590 -0.00630 -0.01761 D19 2.04340 -0.00102 0.00000 -0.02257 -0.02213 2.02127 D20 1.43429 -0.01510 0.00000 -0.08691 -0.08689 1.34740 D21 -1.35962 -0.00864 0.00000 -0.04396 -0.04393 -1.40356 D22 -0.32278 -0.00767 0.00000 -0.05604 -0.05604 -0.37882 D23 -3.11670 -0.00121 0.00000 -0.01309 -0.01308 -3.12978 D24 -3.01887 -0.00847 0.00000 -0.07402 -0.07421 -3.09308 D25 0.47040 -0.00201 0.00000 -0.03107 -0.03125 0.43915 D26 0.32248 0.00768 0.00000 0.06052 0.06072 0.38320 D27 3.01920 0.00846 0.00000 0.07041 0.07067 3.08988 D28 3.11662 0.00119 0.00000 0.01499 0.01490 3.13152 D29 -0.46984 0.00196 0.00000 0.02488 0.02486 -0.44499 D30 1.45115 -0.01541 0.00000 -0.03946 -0.03978 1.41137 D31 -1.34903 -0.00875 0.00000 -0.02930 -0.02926 -1.37829 D32 -0.00166 0.00071 0.00000 0.01260 0.01187 0.01021 D33 -2.08144 0.00028 0.00000 0.00024 0.00070 -2.08074 D34 2.14698 0.00163 0.00000 0.01736 0.01681 2.16379 D35 -2.13216 -0.00133 0.00000 0.00772 0.00731 -2.12485 D36 2.07124 -0.00176 0.00000 -0.00464 -0.00385 2.06738 D37 0.01647 -0.00041 0.00000 0.01248 0.01225 0.02872 D38 2.09136 0.00011 0.00000 0.01606 0.01541 2.10677 D39 0.01157 -0.00033 0.00000 0.00370 0.00425 0.01582 D40 -2.04319 0.00103 0.00000 0.02082 0.02035 -2.02284 D41 -1.43423 0.01505 0.00000 0.08602 0.08620 -1.34803 D42 1.35991 0.00856 0.00000 0.04049 0.04038 1.40029 Item Value Threshold Converged? Maximum Force 0.015411 0.000450 NO RMS Force 0.006226 0.000300 NO Maximum Displacement 0.150647 0.001800 NO RMS Displacement 0.044784 0.001200 NO Predicted change in Energy=-1.053496D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025188 -0.478282 0.128189 2 6 0 0.043734 0.227548 1.307285 3 6 0 1.210947 0.316570 2.035699 4 6 0 0.984211 -1.681714 3.017591 5 6 0 -0.226520 -2.024702 2.443828 6 6 0 -0.251308 -2.466514 1.130563 7 1 0 -0.921494 -0.480471 -0.461751 8 1 0 -0.885859 0.427138 1.817523 9 1 0 -1.128823 -1.609355 2.870826 10 1 0 0.648132 -2.870322 0.704358 11 1 0 -1.166991 -2.785063 0.670578 12 1 0 0.882368 -0.704205 -0.401162 13 1 0 1.270548 0.928751 2.914843 14 1 0 2.144668 0.112148 1.544438 15 1 0 1.891355 -2.076470 2.599371 16 1 0 1.040651 -1.378672 4.045551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375942 0.000000 3 C 2.407990 1.378730 0.000000 4 C 3.288735 2.730370 2.238003 0.000000 5 C 2.791799 2.537203 2.777487 1.383009 0.000000 6 C 2.238069 2.715926 3.271547 2.388157 1.385813 7 H 1.073032 2.135988 3.379325 4.144938 3.363039 8 H 2.101045 1.079037 2.111023 3.063425 2.615054 9 H 3.165344 2.682120 3.143429 2.119360 1.081199 10 H 2.550919 3.213350 3.499358 2.622362 2.122697 11 H 2.630426 3.308637 4.139840 3.369499 2.146404 12 H 1.074667 2.119024 2.662374 3.557213 3.326757 13 H 3.379958 2.140327 1.072945 2.628131 3.344541 14 H 2.657564 2.117423 1.074691 2.595146 3.316258 15 H 3.511991 3.223614 2.550945 1.074082 2.124210 16 H 4.158419 3.327444 2.634834 1.073183 2.142100 6 7 8 9 10 6 C 0.000000 7 H 2.632295 0.000000 8 H 3.041018 2.453592 0.000000 9 H 2.129148 3.524689 2.305598 0.000000 10 H 1.074105 3.087867 3.803354 3.072652 0.000000 11 H 1.073096 2.579454 3.422390 2.494963 1.817438 12 H 2.595599 1.818693 3.054361 3.945895 2.443175 13 H 4.126443 4.265248 2.470995 3.492979 4.439212 14 H 3.544220 3.711784 3.059066 3.929202 3.441001 15 H 2.626887 4.453066 3.819981 3.068120 2.401432 16 H 3.368934 4.997254 3.454923 2.477864 3.680036 11 12 13 14 15 11 H 0.000000 12 H 3.111023 0.000000 13 H 4.977021 3.716600 0.000000 14 H 4.486040 2.458698 1.819048 0.000000 15 H 3.684539 3.450270 3.084847 2.442765 0.000000 16 H 4.271073 4.500357 2.579836 3.113995 1.817156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203348 -1.136856 -0.190007 2 6 0 -1.239617 0.068594 0.472407 3 6 0 -1.052755 1.266414 -0.184257 4 6 0 1.180762 1.128345 -0.215790 5 6 0 1.293670 -0.071940 0.461912 6 6 0 1.031502 -1.255137 -0.210244 7 1 0 -1.419240 -2.054542 0.322479 8 1 0 -1.085629 0.049244 1.540224 9 1 0 1.217494 -0.057566 1.540329 10 1 0 1.098304 -1.265965 -1.282215 11 1 0 1.155308 -2.205489 0.272496 12 1 0 -1.342144 -1.153678 -1.255541 13 1 0 -1.154899 2.202501 0.330058 14 1 0 -1.193543 1.300517 -1.249140 15 1 0 1.243029 1.131095 -1.288062 16 1 0 1.420036 2.057366 0.265241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5084029 3.8007931 2.4358126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4082056989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.586732838 A.U. after 15 cycles Convg = 0.1854D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003243595 -0.004859193 0.008570337 2 6 0.011627371 0.020559909 -0.014070839 3 6 -0.008607096 -0.006453735 0.001780711 4 6 -0.009083251 0.006318096 -0.000846499 5 6 0.013658622 -0.020970787 -0.002219486 6 6 -0.006032246 0.008078249 0.006734265 7 1 -0.000845664 -0.002199201 0.001920515 8 1 0.003312764 0.009089231 -0.004826917 9 1 0.002429357 -0.011356056 0.002052367 10 1 -0.000727223 -0.001431843 0.000250600 11 1 -0.000382666 0.002566073 -0.000551916 12 1 -0.000460460 0.000554404 -0.000756162 13 1 -0.001434754 -0.002227524 0.001206604 14 1 0.000410460 0.000977417 0.000578999 15 1 -0.000269843 -0.001248115 0.001118378 16 1 -0.000351776 0.002603075 -0.000940959 ------------------------------------------------------------------- Cartesian Forces: Max 0.020970787 RMS 0.006739727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012868260 RMS 0.004612936 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.20798 -0.02175 0.00000 0.01027 0.01327 Eigenvalues --- 0.01749 0.02098 0.02254 0.02511 0.02634 Eigenvalues --- 0.02800 0.02989 0.03227 0.03440 0.04590 Eigenvalues --- 0.05778 0.05897 0.06079 0.06197 0.07055 Eigenvalues --- 0.07210 0.07309 0.08463 0.12143 0.12838 Eigenvalues --- 0.13934 0.16370 0.30164 0.34291 0.35946 Eigenvalues --- 0.37522 0.38053 0.38199 0.38239 0.38477 Eigenvalues --- 0.38749 0.38883 0.38901 0.38931 0.41056 Eigenvalues --- 0.46245 0.526011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22816 -0.00193 -0.00361 -0.22866 0.00000 R6 R7 R8 R9 R10 1 0.56245 0.00193 0.00361 -0.22821 0.00361 R11 R12 R13 R14 R15 1 0.00193 0.22867 -0.00002 -0.00361 -0.00193 R16 A1 A2 A3 A4 1 -0.56184 -0.02728 -0.02642 0.00840 -0.00015 A5 A6 A7 A8 A9 1 -0.00754 0.00767 -0.09912 0.02748 0.02711 A10 A11 A12 A13 A14 1 0.00754 -0.01906 -0.00827 -0.09881 -0.01872 A15 A16 A17 A18 A19 1 0.00681 0.02553 0.02914 -0.00814 0.00006 A20 A21 A22 A23 A24 1 0.00726 -0.00724 -0.02629 -0.02934 0.00802 A25 A26 A27 A28 A29 1 0.09801 -0.00692 0.01891 0.09947 0.01927 A30 D1 D2 D3 D4 1 -0.00726 0.10353 0.10211 -0.01857 -0.02000 D5 D6 D7 D8 D9 1 0.05534 0.10352 -0.01856 0.05384 0.10203 D10 D11 D12 D13 D14 1 -0.02006 -0.00067 0.00621 -0.00517 0.00511 D15 D16 D17 D18 D19 1 0.01199 0.00061 -0.00639 0.00049 -0.01089 D20 D21 D22 D23 D24 1 -0.05501 -0.05362 0.01896 0.02035 -0.10298 D25 D26 D27 D28 D29 1 -0.10159 0.01832 -0.10371 0.02018 -0.10185 D30 D31 D32 D33 D34 1 0.05562 0.05420 -0.00071 0.00601 -0.00520 D35 D36 D37 D38 D39 1 0.00517 0.01190 0.00069 -0.00665 0.00007 D40 D41 D42 1 -0.01113 -0.05556 -0.05369 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06491 0.22816 -0.00009 -0.20798 2 R2 0.00416 -0.00193 0.00734 -0.02175 3 R3 0.00346 -0.00361 0.01683 0.00000 4 R4 -0.06554 -0.22866 -0.00731 0.01027 5 R5 0.00000 0.00000 0.00178 0.01327 6 R6 0.57446 0.56245 -0.00342 0.01749 7 R7 -0.00417 0.00193 -0.00585 0.02098 8 R8 -0.00346 0.00361 0.00005 0.02254 9 R9 -0.06587 -0.22821 0.00012 0.02511 10 R10 -0.00346 0.00361 0.00043 0.02634 11 R11 -0.00416 0.00193 -0.00005 0.02800 12 R12 0.06648 0.22867 0.00006 0.02989 13 R13 0.00000 -0.00002 -0.00152 0.03227 14 R14 0.00346 -0.00361 -0.00647 0.03440 15 R15 0.00417 -0.00193 -0.01188 0.04590 16 R16 -0.57446 -0.56184 -0.00007 0.05778 17 A1 -0.03113 -0.02728 -0.00042 0.05897 18 A2 -0.01748 -0.02642 0.00111 0.06079 19 A3 -0.01699 0.00840 0.00028 0.06197 20 A4 -0.00017 -0.00015 0.00020 0.07055 21 A5 -0.01244 -0.00754 0.00485 0.07210 22 A6 0.01253 0.00767 0.00334 0.07309 23 A7 -0.10797 -0.09912 -0.01131 0.08463 24 A8 0.03174 0.02748 -0.00003 0.12143 25 A9 0.01823 0.02711 0.00011 0.12838 26 A10 -0.04108 0.00754 0.00122 0.13934 27 A11 -0.01222 -0.01906 -0.00820 0.16370 28 A12 0.01708 -0.00827 -0.00002 0.30164 29 A13 -0.10808 -0.09881 0.01126 0.34291 30 A14 -0.01126 -0.01872 -0.00047 0.35946 31 A15 -0.04187 0.00681 -0.00139 0.37522 32 A16 0.01595 0.02553 -0.00011 0.38053 33 A17 0.03557 0.02914 0.00000 0.38199 34 A18 0.01599 -0.00814 -0.00014 0.38239 35 A19 0.00020 0.00006 -0.00003 0.38477 36 A20 0.01173 0.00726 -0.00046 0.38749 37 A21 -0.01184 -0.00724 -0.00046 0.38883 38 A22 -0.01670 -0.02629 -0.00014 0.38901 39 A23 -0.03617 -0.02934 0.00002 0.38931 40 A24 -0.01611 0.00802 0.00252 0.41056 41 A25 0.10691 0.09801 0.00225 0.46245 42 A26 0.04183 -0.00692 -0.02956 0.52601 43 A27 0.01204 0.01891 0.000001000.00000 44 A28 0.10910 0.09947 0.000001000.00000 45 A29 0.01145 0.01927 0.000001000.00000 46 A30 0.04111 -0.00726 0.000001000.00000 47 D1 0.17140 0.10353 0.000001000.00000 48 D2 0.16924 0.10211 0.000001000.00000 49 D3 -0.01219 -0.01857 0.000001000.00000 50 D4 -0.01435 -0.02000 0.000001000.00000 51 D5 0.06095 0.05534 0.000001000.00000 52 D6 0.17177 0.10352 0.000001000.00000 53 D7 -0.01186 -0.01856 0.000001000.00000 54 D8 0.05832 0.05384 0.000001000.00000 55 D9 0.16913 0.10203 0.000001000.00000 56 D10 -0.01449 -0.02006 0.000001000.00000 57 D11 -0.00067 -0.00067 0.000001000.00000 58 D12 -0.00362 0.00621 0.000001000.00000 59 D13 0.00344 -0.00517 0.000001000.00000 60 D14 -0.00267 0.00511 0.000001000.00000 61 D15 -0.00562 0.01199 0.000001000.00000 62 D16 0.00144 0.00061 0.000001000.00000 63 D17 0.00318 -0.00639 0.000001000.00000 64 D18 0.00023 0.00049 0.000001000.00000 65 D19 0.00729 -0.01089 0.000001000.00000 66 D20 -0.06008 -0.05501 0.000001000.00000 67 D21 -0.05767 -0.05362 0.000001000.00000 68 D22 0.01270 0.01896 0.000001000.00000 69 D23 0.01511 0.02035 0.000001000.00000 70 D24 -0.17080 -0.10298 0.000001000.00000 71 D25 -0.16839 -0.10159 0.000001000.00000 72 D26 0.01237 0.01832 0.000001000.00000 73 D27 -0.17112 -0.10371 0.000001000.00000 74 D28 0.01524 0.02018 0.000001000.00000 75 D29 -0.16825 -0.10185 0.000001000.00000 76 D30 0.06083 0.05562 0.000001000.00000 77 D31 0.05867 0.05420 0.000001000.00000 78 D32 -0.00087 -0.00071 0.000001000.00000 79 D33 -0.00395 0.00601 0.000001000.00000 80 D34 0.00348 -0.00520 0.000001000.00000 81 D35 -0.00261 0.00517 0.000001000.00000 82 D36 -0.00568 0.01190 0.000001000.00000 83 D37 0.00174 0.00069 0.000001000.00000 84 D38 0.00285 -0.00665 0.000001000.00000 85 D39 -0.00023 0.00007 0.000001000.00000 86 D40 0.00719 -0.01113 0.000001000.00000 87 D41 -0.06020 -0.05556 0.000001000.00000 88 D42 -0.05733 -0.05369 0.000001000.00000 RFO step: Lambda0=3.703451812D-08 Lambda=-2.78584331D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.06112212 RMS(Int)= 0.00204082 Iteration 2 RMS(Cart)= 0.00215922 RMS(Int)= 0.00043127 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00043126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60015 -0.00333 0.00000 0.02755 0.02766 2.62781 R2 2.02774 -0.00035 0.00000 -0.00048 -0.00048 2.02726 R3 2.03083 -0.00013 0.00000 0.00015 0.00015 2.03098 R4 2.60542 -0.00593 0.00000 -0.02145 -0.02128 2.58415 R5 2.03908 -0.00346 0.00000 0.00133 0.00133 2.04042 R6 4.22921 0.00811 0.00000 -0.05228 -0.05244 4.17677 R7 2.02757 -0.00036 0.00000 0.00106 0.00106 2.02863 R8 2.03087 -0.00009 0.00000 -0.00029 -0.00029 2.03058 R9 2.61351 -0.00598 0.00000 0.02209 0.02188 2.63539 R10 2.02972 -0.00020 0.00000 0.00076 0.00076 2.03048 R11 2.02802 -0.00018 0.00000 -0.00060 -0.00060 2.02743 R12 2.61881 -0.00857 0.00000 -0.02645 -0.02651 2.59230 R13 2.04317 -0.00558 0.00000 -0.00167 -0.00167 2.04150 R14 2.02976 -0.00017 0.00000 0.00032 0.00032 2.03008 R15 2.02786 -0.00020 0.00000 0.00092 0.00092 2.02878 R16 4.22934 0.00820 0.00000 -0.05362 -0.05347 4.17587 A1 2.11066 -0.00151 0.00000 0.00921 0.00866 2.11933 A2 2.08018 0.00024 0.00000 -0.03101 -0.03106 2.04912 A3 2.01992 0.00082 0.00000 0.00266 0.00200 2.02191 A4 2.12735 0.00233 0.00000 -0.01570 -0.01606 2.11129 A5 2.04536 -0.00121 0.00000 0.05903 0.05861 2.10396 A6 2.05733 -0.00268 0.00000 -0.05242 -0.05203 2.00530 A7 1.65928 0.00593 0.00000 -0.02026 -0.02017 1.63912 A8 2.11386 -0.00209 0.00000 -0.02016 -0.02000 2.09386 A9 2.07345 0.00106 0.00000 0.03164 0.03127 2.10472 A10 1.72702 0.00274 0.00000 0.02345 0.02358 1.75059 A11 1.68981 -0.00817 0.00000 -0.02073 -0.02050 1.66931 A12 2.02063 0.00068 0.00000 -0.00398 -0.00390 2.01673 A13 1.69926 0.00610 0.00000 0.07395 0.07337 1.77263 A14 1.64262 -0.00639 0.00000 -0.00854 -0.00752 1.63510 A15 1.73431 0.00124 0.00000 -0.02137 -0.02172 1.71260 A16 2.07909 -0.00117 0.00000 -0.03497 -0.03526 2.04382 A17 2.11000 -0.00004 0.00000 0.01373 0.01331 2.12331 A18 2.01787 0.00064 0.00000 0.00143 0.00095 2.01882 A19 2.08045 0.00476 0.00000 -0.00148 -0.00145 2.07900 A20 2.06175 -0.00234 0.00000 0.05326 0.05310 2.11485 A21 2.07350 -0.00367 0.00000 -0.05709 -0.05706 2.01645 A22 2.07248 -0.00038 0.00000 0.02613 0.02607 2.09855 A23 2.11310 -0.00059 0.00000 -0.01470 -0.01463 2.09847 A24 2.01846 0.00053 0.00000 -0.00385 -0.00394 2.01452 A25 1.64785 0.00702 0.00000 0.08742 0.08718 1.73503 A26 1.73152 0.00172 0.00000 -0.01769 -0.01864 1.71288 A27 1.69025 -0.00800 0.00000 -0.02572 -0.02452 1.66573 A28 1.71065 0.00502 0.00000 -0.03328 -0.03369 1.67696 A29 1.64252 -0.00661 0.00000 -0.00666 -0.00606 1.63645 A30 1.72940 0.00228 0.00000 0.02374 0.02373 1.75313 D1 -3.06546 -0.00611 0.00000 -0.01760 -0.01777 -3.08323 D2 0.42807 -0.00059 0.00000 0.02127 0.02204 0.45011 D3 -0.34045 -0.00713 0.00000 -0.06960 -0.06945 -0.40990 D4 -3.13010 -0.00160 0.00000 -0.03072 -0.02964 3.12344 D5 -1.41190 0.01287 0.00000 0.05860 0.05871 -1.35319 D6 3.06224 0.00629 0.00000 0.04847 0.04802 3.11027 D7 0.34477 0.00703 0.00000 0.02906 0.02845 0.37322 D8 1.37546 0.00760 0.00000 0.04092 0.04201 1.41746 D9 -0.43359 0.00102 0.00000 0.03079 0.03132 -0.40227 D10 3.13212 0.00176 0.00000 0.01137 0.01175 -3.13932 D11 -0.02176 0.00197 0.00000 0.06158 0.06146 0.03970 D12 2.07413 0.00052 0.00000 0.03594 0.03607 2.11020 D13 -2.17018 -0.00003 0.00000 0.03201 0.03215 -2.13803 D14 2.11848 0.00182 0.00000 0.04064 0.04045 2.15893 D15 -2.06882 0.00037 0.00000 0.01500 0.01506 -2.05376 D16 -0.02994 -0.00018 0.00000 0.01107 0.01114 -0.01880 D17 -2.11350 0.00116 0.00000 0.03663 0.03631 -2.07719 D18 -0.01761 -0.00029 0.00000 0.01099 0.01092 -0.00669 D19 2.02127 -0.00084 0.00000 0.00707 0.00700 2.02827 D20 1.34740 -0.01058 0.00000 -0.03476 -0.03621 1.31119 D21 -1.40356 -0.00628 0.00000 -0.00733 -0.00816 -1.41171 D22 -0.37882 -0.00644 0.00000 -0.06038 -0.06015 -0.43897 D23 -3.12978 -0.00215 0.00000 -0.03295 -0.03210 3.12131 D24 -3.09308 -0.00509 0.00000 -0.00775 -0.00800 -3.10108 D25 0.43915 -0.00079 0.00000 0.01968 0.02005 0.45920 D26 0.38320 0.00632 0.00000 0.01930 0.01888 0.40208 D27 3.08988 0.00529 0.00000 0.03833 0.03818 3.12805 D28 3.13152 0.00231 0.00000 0.01650 0.01638 -3.13528 D29 -0.44499 0.00128 0.00000 0.03554 0.03568 -0.40931 D30 1.41137 -0.01228 0.00000 -0.05416 -0.05507 1.35630 D31 -1.37829 -0.00675 0.00000 -0.01528 -0.01526 -1.39354 D32 0.01021 -0.00094 0.00000 0.04780 0.04832 0.05854 D33 -2.08074 -0.00003 0.00000 0.02786 0.02800 -2.05274 D34 2.16379 0.00049 0.00000 0.02942 0.02953 2.19332 D35 -2.12485 -0.00141 0.00000 0.02069 0.02106 -2.10379 D36 2.06738 -0.00050 0.00000 0.00075 0.00074 2.06812 D37 0.02872 0.00002 0.00000 0.00231 0.00227 0.03100 D38 2.10677 -0.00068 0.00000 0.02814 0.02831 2.13508 D39 0.01582 0.00024 0.00000 0.00820 0.00798 0.02381 D40 -2.02284 0.00075 0.00000 0.00975 0.00952 -2.01332 D41 -1.34803 0.01120 0.00000 0.04025 0.04038 -1.30765 D42 1.40029 0.00719 0.00000 0.03745 0.03788 1.43817 Item Value Threshold Converged? Maximum Force 0.012868 0.000450 NO RMS Force 0.004613 0.000300 NO Maximum Displacement 0.212610 0.001800 NO RMS Displacement 0.060688 0.001200 NO Predicted change in Energy=-6.622024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044703 -0.507359 0.184079 2 6 0 0.064761 0.269572 1.332167 3 6 0 1.239867 0.334423 2.028512 4 6 0 0.955240 -1.635945 2.988640 5 6 0 -0.242896 -2.057202 2.412544 6 6 0 -0.239521 -2.502039 1.114891 7 1 0 -0.946124 -0.522356 -0.397356 8 1 0 -0.814340 0.539646 1.897926 9 1 0 -1.195102 -1.704696 2.781495 10 1 0 0.666010 -2.874726 0.673100 11 1 0 -1.149372 -2.842195 0.657670 12 1 0 0.860818 -0.731918 -0.349480 13 1 0 1.315016 0.961804 2.896359 14 1 0 2.171388 0.086943 1.553479 15 1 0 1.863195 -2.042432 2.582556 16 1 0 1.006195 -1.315135 4.011151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390579 0.000000 3 C 2.400136 1.367471 0.000000 4 C 3.184204 2.677284 2.210251 0.000000 5 C 2.721645 2.583747 2.840060 1.394587 0.000000 6 C 2.209776 2.796717 3.326983 2.385060 1.371786 7 H 1.072778 2.154133 3.376013 4.039831 3.278082 8 H 2.150775 1.079742 2.068559 3.009031 2.708320 9 H 3.082791 2.754186 3.264057 2.161389 1.080314 10 H 2.519659 3.268407 3.530594 2.641961 2.126058 11 H 2.626031 3.407662 4.204590 3.364202 2.125440 12 H 1.074747 2.112966 2.633554 3.459657 3.256277 13 H 3.371014 2.118730 1.073505 2.624167 3.431554 14 H 2.671987 2.126079 1.074539 2.550891 3.341275 15 H 3.427713 3.184839 2.518917 1.074485 2.112994 16 H 4.050107 3.251853 2.589692 1.072868 2.160194 6 7 8 9 10 6 C 0.000000 7 H 2.589464 0.000000 8 H 3.193025 2.532496 0.000000 9 H 2.080014 3.400738 2.441873 0.000000 10 H 1.074273 3.046063 3.917853 3.045987 0.000000 11 H 1.073585 2.556569 3.617642 2.409694 1.815739 12 H 2.547245 1.819683 3.077964 3.869898 2.382278 13 H 4.193855 4.261930 2.389402 3.663893 4.481412 14 H 3.564782 3.727719 3.039434 4.006401 3.436963 15 H 2.605129 4.368385 3.782200 3.083313 2.402496 16 H 3.368810 4.886204 3.349668 2.551376 3.700086 11 12 13 14 15 11 H 0.000000 12 H 3.083583 0.000000 13 H 5.055229 3.689236 0.000000 14 H 4.517717 2.451404 1.817163 0.000000 15 H 3.663382 3.364379 3.069919 2.384999 0.000000 16 H 4.268983 4.401862 2.553935 3.060008 1.817773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550738 1.502485 -0.165903 2 6 0 1.192431 0.445175 0.469735 3 6 0 1.521632 -0.691970 -0.214740 4 6 0 -0.539600 -1.489173 -0.183117 5 6 0 -1.227324 -0.460608 0.460284 6 6 0 -1.503915 0.691732 -0.230662 7 1 0 0.336470 2.418318 0.350035 8 1 0 1.127412 0.328048 1.541135 9 1 0 -1.213621 -0.366422 1.536398 10 1 0 -1.542368 0.682823 -1.304209 11 1 0 -2.043194 1.489967 0.243241 12 1 0 0.663138 1.580467 -1.231907 13 1 0 2.042521 -1.486701 0.284748 14 1 0 1.613384 -0.678641 -1.285271 15 1 0 -0.613411 -1.532245 -1.254199 16 1 0 -0.334104 -2.421457 0.306438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5716652 3.7769242 2.4427669 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6676851272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.589003161 A.U. after 14 cycles Convg = 0.9714D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004813521 0.005476604 0.012143617 2 6 0.003081474 0.007977598 -0.023289080 3 6 0.000131205 -0.007763709 0.008699104 4 6 -0.015033199 -0.001782652 0.000353575 5 6 0.018724219 -0.009807622 0.009276967 6 6 -0.003756729 0.007631153 -0.006733109 7 1 -0.000713352 -0.000204668 0.001589362 8 1 -0.001100502 0.004861071 -0.010960259 9 1 0.005828369 -0.006585058 0.008511599 10 1 -0.000364442 -0.001650245 0.001521945 11 1 0.000111750 0.002201035 -0.001568126 12 1 -0.001172151 -0.000188440 -0.001817553 13 1 0.000250572 -0.002513181 0.001585546 14 1 -0.000586792 0.001339512 -0.001003183 15 1 0.000911694 0.000105420 0.002104253 16 1 -0.001498595 0.000903183 -0.000414657 ------------------------------------------------------------------- Cartesian Forces: Max 0.023289080 RMS 0.006719863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014968444 RMS 0.004992721 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.20782 -0.02787 0.00569 0.00974 0.01727 Eigenvalues --- 0.01901 0.02249 0.02492 0.02617 0.02787 Eigenvalues --- 0.02818 0.02978 0.03393 0.04000 0.05451 Eigenvalues --- 0.05757 0.06063 0.06176 0.06742 0.07025 Eigenvalues --- 0.07156 0.08301 0.10406 0.12042 0.13459 Eigenvalues --- 0.13881 0.16177 0.30077 0.34141 0.35942 Eigenvalues --- 0.38048 0.38198 0.38238 0.38473 0.38692 Eigenvalues --- 0.38748 0.38900 0.38930 0.40244 0.41069 Eigenvalues --- 0.46109 0.524421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23087 0.00194 0.00359 0.22638 0.00000 R6 R7 R8 R9 R10 1 -0.56257 -0.00195 -0.00362 0.23010 -0.00361 R11 R12 R13 R14 R15 1 -0.00193 -0.22579 -0.00003 0.00361 0.00191 R16 A1 A2 A3 A4 1 0.56493 0.02929 0.03032 -0.00723 -0.00022 A5 A6 A7 A8 A9 1 0.00633 -0.00628 0.09333 -0.02715 -0.02443 A10 A11 A12 A13 A14 1 -0.00352 0.01803 0.00836 0.09994 0.02100 A15 A16 A17 A18 A19 1 -0.00763 -0.02876 -0.03113 0.00698 0.00065 A20 A21 A22 A23 A24 1 -0.00791 0.00774 0.02303 0.02922 -0.00800 A25 A26 A27 A28 A29 1 -0.10222 0.00818 -0.02023 -0.09316 -0.01780 A30 D1 D2 D3 D4 1 0.00290 -0.10375 -0.10185 0.01841 0.02030 D5 D6 D7 D8 D9 1 -0.05495 -0.10207 0.01910 -0.05415 -0.10127 D10 D11 D12 D13 D14 1 0.01990 -0.00057 -0.00628 0.00378 -0.00554 D15 D16 D17 D18 D19 1 -0.01125 -0.00119 0.00701 0.00130 0.01136 D20 D21 D22 D23 D24 1 0.05550 0.05232 -0.01596 -0.01914 0.10424 D25 D26 D27 D28 D29 1 0.10106 -0.02004 0.10043 -0.02060 0.09988 D30 D31 D32 D33 D34 1 -0.05418 -0.05229 -0.00045 -0.00782 0.00420 D35 D36 D37 D38 D39 1 -0.00471 -0.01208 -0.00006 0.00547 -0.00190 D40 D41 D42 1 0.01012 0.05270 0.05215 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06791 -0.23087 -0.00041 -0.20782 2 R2 0.00416 0.00194 -0.02588 -0.02787 3 R3 0.00346 0.00359 -0.00118 0.00569 4 R4 -0.06267 0.22638 -0.00195 0.00974 5 R5 0.00000 0.00000 -0.00265 0.01727 6 R6 0.57489 -0.56257 0.00188 0.01901 7 R7 -0.00417 -0.00195 0.00005 0.02249 8 R8 -0.00346 -0.00362 0.00073 0.02492 9 R9 -0.06854 0.23010 -0.00086 0.02617 10 R10 -0.00346 -0.00361 -0.00073 0.02787 11 R11 -0.00416 -0.00193 0.00161 0.02818 12 R12 0.06342 -0.22579 0.00006 0.02978 13 R13 0.00000 -0.00003 -0.00565 0.03393 14 R14 0.00346 0.00361 -0.00676 0.04000 15 R15 0.00417 0.00191 0.00322 0.05451 16 R16 -0.57491 0.56493 0.00013 0.05757 17 A1 -0.03669 0.02929 0.00084 0.06063 18 A2 -0.02134 0.03032 0.00031 0.06176 19 A3 -0.01749 -0.00723 0.00318 0.06742 20 A4 0.00139 -0.00022 0.00025 0.07025 21 A5 -0.01261 0.00633 -0.00448 0.07156 22 A6 0.01162 -0.00628 -0.00897 0.08301 23 A7 -0.10306 0.09333 0.01216 0.10406 24 A8 0.03154 -0.02715 0.00108 0.12042 25 A9 0.01470 -0.02443 0.01024 0.13459 26 A10 -0.04534 -0.00352 -0.00287 0.13881 27 A11 -0.01081 0.01803 -0.00261 0.16177 28 A12 0.01657 0.00836 -0.00016 0.30077 29 A13 -0.11246 0.09994 0.01009 0.34141 30 A14 -0.01297 0.02100 -0.00019 0.35942 31 A15 -0.03849 -0.00763 0.00043 0.38048 32 A16 0.02040 -0.02876 -0.00001 0.38198 33 A17 0.04002 -0.03113 -0.00013 0.38238 34 A18 0.01697 0.00698 0.00006 0.38473 35 A19 -0.00151 0.00065 0.00461 0.38692 36 A20 0.01211 -0.00791 0.00019 0.38748 37 A21 -0.01101 0.00774 -0.00019 0.38900 38 A22 -0.01382 0.02303 -0.00005 0.38930 39 A23 -0.03496 0.02922 -0.01882 0.40244 40 A24 -0.01593 -0.00800 -0.00383 0.41069 41 A25 0.11177 -0.10222 0.00701 0.46109 42 A26 0.03893 0.00818 -0.02221 0.52442 43 A27 0.01318 -0.02023 0.000001000.00000 44 A28 0.10399 -0.09316 0.000001000.00000 45 A29 0.01054 -0.01780 0.000001000.00000 46 A30 0.04502 0.00290 0.000001000.00000 47 D1 0.17254 -0.10375 0.000001000.00000 48 D2 0.16885 -0.10185 0.000001000.00000 49 D3 -0.01073 0.01841 0.000001000.00000 50 D4 -0.01442 0.02030 0.000001000.00000 51 D5 0.05987 -0.05495 0.000001000.00000 52 D6 0.16939 -0.10207 0.000001000.00000 53 D7 -0.01321 0.01910 0.000001000.00000 54 D8 0.05835 -0.05415 0.000001000.00000 55 D9 0.16787 -0.10127 0.000001000.00000 56 D10 -0.01473 0.01990 0.000001000.00000 57 D11 -0.00134 -0.00057 0.000001000.00000 58 D12 -0.00447 -0.00628 0.000001000.00000 59 D13 0.00483 0.00378 0.000001000.00000 60 D14 -0.00366 -0.00554 0.000001000.00000 61 D15 -0.00679 -0.01125 0.000001000.00000 62 D16 0.00252 -0.00119 0.000001000.00000 63 D17 0.00147 0.00701 0.000001000.00000 64 D18 -0.00166 0.00130 0.000001000.00000 65 D19 0.00764 0.01136 0.000001000.00000 66 D20 -0.06065 0.05550 0.000001000.00000 67 D21 -0.05688 0.05232 0.000001000.00000 68 D22 0.01096 -0.01596 0.000001000.00000 69 D23 0.01473 -0.01914 0.000001000.00000 70 D24 -0.17198 0.10424 0.000001000.00000 71 D25 -0.16821 0.10106 0.000001000.00000 72 D26 0.01344 -0.02004 0.000001000.00000 73 D27 -0.16912 0.10043 0.000001000.00000 74 D28 0.01516 -0.02060 0.000001000.00000 75 D29 -0.16741 0.09988 0.000001000.00000 76 D30 0.06148 -0.05418 0.000001000.00000 77 D31 0.05780 -0.05229 0.000001000.00000 78 D32 0.00033 -0.00045 0.000001000.00000 79 D33 -0.00200 -0.00782 0.000001000.00000 80 D34 0.00440 0.00420 0.000001000.00000 81 D35 -0.00427 -0.00471 0.000001000.00000 82 D36 -0.00659 -0.01208 0.000001000.00000 83 D37 -0.00020 -0.00006 0.000001000.00000 84 D38 0.00389 0.00547 0.000001000.00000 85 D39 0.00157 -0.00190 0.000001000.00000 86 D40 0.00797 0.01012 0.000001000.00000 87 D41 -0.05906 0.05270 0.000001000.00000 88 D42 -0.05735 0.05215 0.000001000.00000 RFO step: Lambda0=8.243645926D-07 Lambda=-4.50369054D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.197 Iteration 1 RMS(Cart)= 0.04232512 RMS(Int)= 0.00124405 Iteration 2 RMS(Cart)= 0.00157436 RMS(Int)= 0.00030112 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00030111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62781 -0.01386 0.00000 -0.01270 -0.01241 2.61540 R2 2.02726 -0.00026 0.00000 0.00123 0.00123 2.02849 R3 2.03098 -0.00005 0.00000 0.00024 0.00024 2.03122 R4 2.58415 0.00804 0.00000 0.02585 0.02615 2.61030 R5 2.04042 -0.00363 0.00000 0.00189 0.00189 2.04231 R6 4.17677 0.00692 0.00000 -0.08351 -0.08346 4.09331 R7 2.02863 -0.00017 0.00000 0.00012 0.00012 2.02875 R8 2.03058 -0.00037 0.00000 -0.00012 -0.00012 2.03047 R9 2.63539 -0.01497 0.00000 -0.01944 -0.01973 2.61566 R10 2.03048 -0.00006 0.00000 0.00101 0.00101 2.03150 R11 2.02743 -0.00020 0.00000 0.00105 0.00105 2.02848 R12 2.59230 0.00686 0.00000 0.01782 0.01752 2.60982 R13 2.04150 -0.00438 0.00000 -0.00186 -0.00186 2.03964 R14 2.03008 -0.00036 0.00000 0.00070 0.00070 2.03078 R15 2.02878 -0.00012 0.00000 -0.00002 -0.00002 2.02876 R16 4.17587 0.00631 0.00000 -0.08181 -0.08186 4.09401 A1 2.11933 -0.00361 0.00000 -0.01735 -0.01775 2.10157 A2 2.04912 0.00378 0.00000 0.01262 0.01246 2.06158 A3 2.02191 -0.00014 0.00000 -0.00597 -0.00578 2.01613 A4 2.11129 0.00314 0.00000 -0.02529 -0.02584 2.08545 A5 2.10396 -0.00811 0.00000 -0.01605 -0.01592 2.08804 A6 2.00530 0.00376 0.00000 0.02794 0.02760 2.03290 A7 1.63912 0.00980 0.00000 0.07296 0.07355 1.71266 A8 2.09386 0.00119 0.00000 0.00007 -0.00025 2.09361 A9 2.10472 -0.00303 0.00000 -0.01519 -0.01522 2.08950 A10 1.75059 -0.00247 0.00000 -0.01285 -0.01364 1.73695 A11 1.66931 -0.00551 0.00000 -0.02809 -0.02774 1.64158 A12 2.01673 0.00093 0.00000 0.00143 0.00099 2.01772 A13 1.77263 -0.00077 0.00000 0.00484 0.00452 1.77716 A14 1.63510 -0.00605 0.00000 -0.00643 -0.00628 1.62882 A15 1.71260 0.00643 0.00000 0.02460 0.02478 1.73737 A16 2.04382 0.00302 0.00000 0.00570 0.00588 2.04970 A17 2.12331 -0.00274 0.00000 -0.01049 -0.01083 2.11248 A18 2.01882 -0.00019 0.00000 -0.00614 -0.00621 2.01261 A19 2.07900 0.00464 0.00000 -0.00533 -0.00499 2.07401 A20 2.11485 -0.00837 0.00000 -0.02208 -0.02233 2.09252 A21 2.01645 0.00281 0.00000 0.01984 0.01953 2.03598 A22 2.09855 -0.00361 0.00000 -0.02052 -0.02058 2.07797 A23 2.09847 0.00188 0.00000 0.00624 0.00588 2.10435 A24 2.01452 0.00073 0.00000 0.00019 -0.00006 2.01446 A25 1.73503 0.00027 0.00000 0.02316 0.02387 1.75890 A26 1.71288 0.00648 0.00000 0.02520 0.02511 1.73798 A27 1.66573 -0.00701 0.00000 -0.02626 -0.02647 1.63927 A28 1.67696 0.00875 0.00000 0.05371 0.05358 1.73054 A29 1.63645 -0.00410 0.00000 -0.00581 -0.00549 1.63096 A30 1.75313 -0.00275 0.00000 -0.01571 -0.01578 1.73735 D1 -3.08323 -0.00556 0.00000 -0.04799 -0.04763 -3.13086 D2 0.45011 -0.00274 0.00000 -0.01387 -0.01423 0.43588 D3 -0.40990 -0.00547 0.00000 -0.07458 -0.07431 -0.48420 D4 3.12344 -0.00265 0.00000 -0.04045 -0.04091 3.08253 D5 -1.35319 0.00730 0.00000 0.06804 0.06808 -1.28510 D6 3.11027 0.00394 0.00000 0.03844 0.03829 -3.13463 D7 0.37322 0.00632 0.00000 0.07707 0.07700 0.45022 D8 1.41746 0.00210 0.00000 0.02718 0.02696 1.44442 D9 -0.40227 -0.00126 0.00000 -0.00242 -0.00284 -0.40511 D10 -3.13932 0.00112 0.00000 0.03622 0.03588 -3.10343 D11 0.03970 -0.00352 0.00000 -0.00329 -0.00379 0.03591 D12 2.11020 -0.00215 0.00000 0.00179 0.00144 2.11164 D13 -2.13803 -0.00258 0.00000 -0.00217 -0.00257 -2.14060 D14 2.15893 -0.00026 0.00000 0.01292 0.01274 2.17166 D15 -2.05376 0.00111 0.00000 0.01800 0.01797 -2.03579 D16 -0.01880 0.00068 0.00000 0.01403 0.01395 -0.00485 D17 -2.07719 -0.00121 0.00000 0.00458 0.00459 -2.07260 D18 -0.00669 0.00016 0.00000 0.00966 0.00983 0.00314 D19 2.02827 -0.00028 0.00000 0.00570 0.00581 2.03408 D20 1.31119 -0.01123 0.00000 -0.06433 -0.06413 1.24705 D21 -1.41171 -0.00945 0.00000 -0.04837 -0.04832 -1.46004 D22 -0.43897 -0.00468 0.00000 -0.06126 -0.06113 -0.50011 D23 3.12131 -0.00290 0.00000 -0.04530 -0.04532 3.07599 D24 -3.10108 -0.00490 0.00000 -0.03458 -0.03465 -3.13573 D25 0.45920 -0.00312 0.00000 -0.01863 -0.01884 0.44037 D26 0.40208 0.00573 0.00000 0.06479 0.06479 0.46688 D27 3.12805 0.00312 0.00000 0.02588 0.02609 -3.12904 D28 -3.13528 0.00139 0.00000 0.04027 0.03992 -3.09536 D29 -0.40931 -0.00122 0.00000 0.00137 0.00122 -0.40809 D30 1.35630 -0.01242 0.00000 -0.08858 -0.08802 1.26828 D31 -1.39354 -0.00960 0.00000 -0.05446 -0.05462 -1.44817 D32 0.05854 -0.00511 0.00000 -0.02000 -0.01926 0.03928 D33 -2.05274 -0.00200 0.00000 -0.00576 -0.00535 -2.05808 D34 2.19332 -0.00132 0.00000 -0.00194 -0.00152 2.19180 D35 -2.10379 -0.00330 0.00000 -0.01576 -0.01574 -2.11953 D36 2.06812 -0.00019 0.00000 -0.00152 -0.00182 2.06630 D37 0.03100 0.00049 0.00000 0.00229 0.00200 0.03300 D38 2.13508 -0.00285 0.00000 -0.00867 -0.00837 2.12671 D39 0.02381 0.00025 0.00000 0.00556 0.00555 0.02935 D40 -2.01332 0.00094 0.00000 0.00938 0.00937 -2.00395 D41 -1.30765 0.00594 0.00000 0.04308 0.04385 -1.26380 D42 1.43817 0.00159 0.00000 0.01856 0.01898 1.45715 Item Value Threshold Converged? Maximum Force 0.014968 0.000450 NO RMS Force 0.004993 0.000300 NO Maximum Displacement 0.160097 0.001800 NO RMS Displacement 0.042270 0.001200 NO Predicted change in Energy=-1.003500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050978 -0.512875 0.180847 2 6 0 0.050916 0.298530 1.297416 3 6 0 1.217631 0.294233 2.036859 4 6 0 0.966124 -1.632262 2.994611 5 6 0 -0.221109 -2.073634 2.436460 6 6 0 -0.230304 -2.461280 1.110953 7 1 0 -0.947063 -0.513910 -0.410151 8 1 0 -0.845282 0.612841 1.813207 9 1 0 -1.163533 -1.753240 2.853758 10 1 0 0.677542 -2.828092 0.668095 11 1 0 -1.138075 -2.797292 0.646621 12 1 0 0.851312 -0.765562 -0.345818 13 1 0 1.302452 0.915889 2.908006 14 1 0 2.145363 0.024742 1.566551 15 1 0 1.880700 -2.024110 2.587576 16 1 0 1.014736 -1.327593 4.022742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384011 0.000000 3 C 2.388634 1.381311 0.000000 4 C 3.194494 2.728742 2.166086 0.000000 5 C 2.748218 2.645483 2.799366 1.384147 0.000000 6 C 2.166456 2.780360 3.247563 2.380520 1.381059 7 H 1.073429 2.138178 3.365540 4.062438 3.326101 8 H 2.136061 1.080742 2.099320 3.117274 2.827576 9 H 3.149720 2.847253 3.244906 2.137735 1.079329 10 H 2.475556 3.250303 3.451684 2.631723 2.122239 11 H 2.572408 3.379548 4.127910 3.361251 2.137296 12 H 1.074873 2.114980 2.633344 3.452943 3.256104 13 H 3.363114 2.131074 1.073568 2.571710 3.388339 14 H 2.652003 2.129343 1.074477 2.485080 3.280262 15 H 3.436212 3.226031 2.473391 1.075022 2.107817 16 H 4.069357 3.316719 2.572007 1.073424 2.144803 6 7 8 9 10 6 C 0.000000 7 H 2.572888 0.000000 8 H 3.212721 2.494644 0.000000 9 H 2.099907 3.497986 2.604298 0.000000 10 H 1.074644 3.026119 3.933230 3.053193 0.000000 11 H 1.073572 2.523308 3.616028 2.441751 1.816005 12 H 2.483451 1.817036 3.072428 3.907991 2.304831 13 H 4.121166 4.256150 2.429647 3.634319 4.407393 14 H 3.468669 3.709528 3.057884 3.970758 3.331723 15 H 2.613019 4.388999 3.870935 3.067830 2.403826 16 H 3.363612 4.915413 3.479511 2.508496 3.690373 11 12 13 14 15 11 H 0.000000 12 H 3.011730 0.000000 13 H 4.985754 3.690281 0.000000 14 H 4.426184 2.440554 1.817731 0.000000 15 H 3.671256 3.353860 3.013410 2.304416 0.000000 16 H 4.265302 4.407596 2.521632 3.023244 1.815139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848529 1.357886 -0.174296 2 6 0 1.297277 0.214723 0.463898 3 6 0 1.292974 -0.988697 -0.214174 4 6 0 -0.842029 -1.352610 -0.178655 5 6 0 -1.312660 -0.217457 0.458368 6 6 0 -1.285297 0.985933 -0.218705 7 1 0 0.854602 2.302618 0.335304 8 1 0 1.271235 0.159887 1.542933 9 1 0 -1.312520 -0.166518 1.536494 10 1 0 -1.327830 0.981767 -1.292498 11 1 0 -1.632660 1.885721 0.252759 12 1 0 0.936652 1.408438 -1.244357 13 1 0 1.633404 -1.881247 0.275736 14 1 0 1.353447 -0.995885 -1.286924 15 1 0 -0.917350 -1.386381 -1.250503 16 1 0 -0.851746 -2.307060 0.312436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593754 3.8223616 2.4546767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0057247655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.595924636 A.U. after 14 cycles Convg = 0.9281D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006659049 0.003211930 0.004722065 2 6 0.012246787 0.002724271 -0.008290238 3 6 -0.008142667 -0.003032551 0.005596431 4 6 -0.005699894 0.000340190 0.003295479 5 6 0.009201963 -0.007986360 -0.003537611 6 6 -0.004810255 0.005771016 0.000228287 7 1 -0.000296756 -0.001116948 0.000502406 8 1 0.002098668 0.004169482 -0.008112645 9 1 0.003958434 -0.006098838 0.005054483 10 1 -0.000877686 -0.001654306 0.000538874 11 1 0.000028477 0.000753670 -0.000200902 12 1 -0.001042616 0.000563443 -0.001134958 13 1 0.000569416 -0.000900275 0.000502822 14 1 -0.000384106 0.002014134 -0.000756509 15 1 0.000591614 0.000234399 0.001986309 16 1 -0.000782331 0.001006742 -0.000394293 ------------------------------------------------------------------- Cartesian Forces: Max 0.012246787 RMS 0.004227496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007316180 RMS 0.003057545 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.20764 0.00388 0.00794 0.01287 0.01719 Eigenvalues --- 0.01935 0.02245 0.02510 0.02609 0.02764 Eigenvalues --- 0.02803 0.02962 0.03620 0.04090 0.05412 Eigenvalues --- 0.05725 0.06056 0.06171 0.06683 0.06976 Eigenvalues --- 0.07157 0.08480 0.10393 0.11869 0.13741 Eigenvalues --- 0.13852 0.16398 0.29946 0.33966 0.35946 Eigenvalues --- 0.38048 0.38197 0.38236 0.38471 0.38736 Eigenvalues --- 0.38749 0.38902 0.38929 0.41045 0.41712 Eigenvalues --- 0.45974 0.522111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22937 0.00195 0.00359 0.22768 0.00003 R6 R7 R8 R9 R10 1 -0.56598 -0.00194 -0.00360 0.22831 -0.00359 R11 R12 R13 R14 R15 1 -0.00191 -0.22659 -0.00004 0.00360 0.00192 R16 A1 A2 A3 A4 1 0.56642 0.03089 0.02987 -0.00609 0.00063 A5 A6 A7 A8 A9 1 0.00524 -0.00595 0.09397 -0.02895 -0.02646 A10 A11 A12 A13 A14 1 -0.00260 0.01883 0.00739 0.09525 0.02122 A15 A16 A17 A18 A19 1 -0.00391 -0.02877 -0.03239 0.00575 -0.00077 A20 A21 A22 A23 A24 1 -0.00700 0.00790 0.02528 0.03043 -0.00702 A25 A26 A27 A28 A29 1 -0.09707 0.00458 -0.02047 -0.09236 -0.01924 A30 D1 D2 D3 D4 1 0.00211 -0.10178 -0.10011 0.01783 0.01950 D5 D6 D7 D8 D9 1 -0.05325 -0.10123 0.01916 -0.05226 -0.10024 D10 D11 D12 D13 D14 1 0.02015 0.00000 -0.00676 0.00314 -0.00397 D15 D16 D17 D18 D19 1 -0.01073 -0.00083 0.00740 0.00065 0.01055 D20 D21 D22 D23 D24 1 0.05300 0.05071 -0.01678 -0.01906 0.10169 D25 D26 D27 D28 D29 1 0.09941 -0.01843 0.10049 -0.01981 0.09912 D30 D31 D32 D33 D34 1 -0.05356 -0.05189 -0.00161 -0.00820 0.00287 D35 D36 D37 D38 D39 1 -0.00422 -0.01081 0.00026 0.00587 -0.00072 D40 D41 D42 1 0.01035 0.05210 0.05073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06643 -0.22937 -0.00005 -0.20764 2 R2 0.00416 0.00195 0.00484 0.00388 3 R3 0.00346 0.00359 0.00362 0.00794 4 R4 -0.06413 0.22768 0.00782 0.01287 5 R5 0.00000 0.00003 0.00287 0.01719 6 R6 0.57561 -0.56598 0.00008 0.01935 7 R7 -0.00417 -0.00194 0.00006 0.02245 8 R8 -0.00346 -0.00360 0.00081 0.02510 9 R9 -0.06669 0.22831 -0.00087 0.02609 10 R10 -0.00346 -0.00359 -0.00171 0.02764 11 R11 -0.00416 -0.00191 0.00152 0.02803 12 R12 0.06440 -0.22659 0.00008 0.02962 13 R13 0.00000 -0.00004 0.00288 0.03620 14 R14 0.00346 0.00360 -0.00653 0.04090 15 R15 0.00417 0.00192 0.00353 0.05412 16 R16 -0.57574 0.56642 0.00009 0.05725 17 A1 -0.04029 0.03089 0.00042 0.06056 18 A2 -0.02102 0.02987 0.00003 0.06171 19 A3 -0.01822 -0.00609 0.00279 0.06683 20 A4 -0.00029 0.00063 -0.00003 0.06976 21 A5 -0.01137 0.00524 -0.00298 0.07157 22 A6 0.01177 -0.00595 0.00527 0.08480 23 A7 -0.10547 0.09397 -0.00853 0.10393 24 A8 0.03625 -0.02895 -0.00030 0.11869 25 A9 0.01691 -0.02646 0.00112 0.13741 26 A10 -0.04445 -0.00260 0.00521 0.13852 27 A11 -0.01128 0.01883 -0.00008 0.16398 28 A12 0.01674 0.00739 0.00006 0.29946 29 A13 -0.10932 0.09525 0.00855 0.33966 30 A14 -0.01355 0.02122 0.00068 0.35946 31 A15 -0.04075 -0.00391 0.00007 0.38048 32 A16 0.02088 -0.02877 0.00000 0.38197 33 A17 0.04218 -0.03239 0.00001 0.38236 34 A18 0.01821 0.00575 -0.00089 0.38471 35 A19 0.00022 -0.00077 -0.00055 0.38736 36 A20 0.01115 -0.00700 0.00021 0.38749 37 A21 -0.01153 0.00790 -0.00085 0.38902 38 A22 -0.01683 0.02528 -0.00001 0.38929 39 A23 -0.03812 0.03043 -0.00179 0.41045 40 A24 -0.01673 -0.00702 -0.00392 0.41712 41 A25 0.10921 -0.09707 0.00782 0.45974 42 A26 0.04160 0.00458 -0.01860 0.52211 43 A27 0.01293 -0.02047 0.000001000.00000 44 A28 0.10584 -0.09236 0.000001000.00000 45 A29 0.01168 -0.01924 0.000001000.00000 46 A30 0.04364 0.00211 0.000001000.00000 47 D1 0.17024 -0.10178 0.000001000.00000 48 D2 0.16711 -0.10011 0.000001000.00000 49 D3 -0.01121 0.01783 0.000001000.00000 50 D4 -0.01434 0.01950 0.000001000.00000 51 D5 0.06010 -0.05325 0.000001000.00000 52 D6 0.16944 -0.10123 0.000001000.00000 53 D7 -0.01265 0.01916 0.000001000.00000 54 D8 0.05773 -0.05226 0.000001000.00000 55 D9 0.16707 -0.10024 0.000001000.00000 56 D10 -0.01502 0.02015 0.000001000.00000 57 D11 -0.00155 0.00000 0.000001000.00000 58 D12 -0.00346 -0.00676 0.000001000.00000 59 D13 0.00623 0.00314 0.000001000.00000 60 D14 -0.00620 -0.00397 0.000001000.00000 61 D15 -0.00811 -0.01073 0.000001000.00000 62 D16 0.00158 -0.00083 0.000001000.00000 63 D17 0.00118 0.00740 0.000001000.00000 64 D18 -0.00073 0.00065 0.000001000.00000 65 D19 0.00896 0.01055 0.000001000.00000 66 D20 -0.06032 0.05300 0.000001000.00000 67 D21 -0.05704 0.05071 0.000001000.00000 68 D22 0.01087 -0.01678 0.000001000.00000 69 D23 0.01414 -0.01906 0.000001000.00000 70 D24 -0.17029 0.10169 0.000001000.00000 71 D25 -0.16702 0.09941 0.000001000.00000 72 D26 0.01260 -0.01843 0.000001000.00000 73 D27 -0.16931 0.10049 0.000001000.00000 74 D28 0.01490 -0.01981 0.000001000.00000 75 D29 -0.16700 0.09912 0.000001000.00000 76 D30 0.06095 -0.05356 0.000001000.00000 77 D31 0.05782 -0.05189 0.000001000.00000 78 D32 0.00118 -0.00161 0.000001000.00000 79 D33 -0.00143 -0.00820 0.000001000.00000 80 D34 0.00658 0.00287 0.000001000.00000 81 D35 -0.00592 -0.00422 0.000001000.00000 82 D36 -0.00853 -0.01081 0.000001000.00000 83 D37 -0.00052 0.00026 0.000001000.00000 84 D38 0.00318 0.00587 0.000001000.00000 85 D39 0.00057 -0.00072 0.000001000.00000 86 D40 0.00858 0.01035 0.000001000.00000 87 D41 -0.05915 0.05210 0.000001000.00000 88 D42 -0.05684 0.05073 0.000001000.00000 RFO step: Lambda0=1.130546086D-08 Lambda=-9.37471341D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.03126175 RMS(Int)= 0.00070319 Iteration 2 RMS(Cart)= 0.00097578 RMS(Int)= 0.00023344 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00023344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61540 -0.00444 0.00000 0.00137 0.00137 2.61677 R2 2.02849 -0.00003 0.00000 0.00030 0.00030 2.02879 R3 2.03122 -0.00045 0.00000 -0.00033 -0.00033 2.03089 R4 2.61030 -0.00144 0.00000 -0.00455 -0.00457 2.60573 R5 2.04231 -0.00440 0.00000 -0.00292 -0.00292 2.03938 R6 4.09331 0.00488 0.00000 -0.08244 -0.08244 4.01087 R7 2.02875 -0.00007 0.00000 0.00005 0.00005 2.02880 R8 2.03047 -0.00051 0.00000 0.00015 0.00015 2.03062 R9 2.61566 -0.00333 0.00000 0.00471 0.00472 2.62038 R10 2.03150 -0.00033 0.00000 -0.00047 -0.00047 2.03103 R11 2.02848 -0.00013 0.00000 0.00033 0.00033 2.02881 R12 2.60982 -0.00009 0.00000 -0.00048 -0.00048 2.60934 R13 2.03964 -0.00331 0.00000 0.00007 0.00007 2.03971 R14 2.03078 -0.00040 0.00000 -0.00010 -0.00010 2.03069 R15 2.02876 -0.00017 0.00000 -0.00001 -0.00001 2.02874 R16 4.09401 0.00485 0.00000 -0.08216 -0.08216 4.01185 A1 2.10157 -0.00100 0.00000 -0.00364 -0.00360 2.09798 A2 2.06158 0.00140 0.00000 0.00334 0.00335 2.06493 A3 2.01613 -0.00032 0.00000 -0.00808 -0.00818 2.00795 A4 2.08545 0.00697 0.00000 0.01847 0.01809 2.10354 A5 2.08804 -0.00682 0.00000 -0.02541 -0.02527 2.06277 A6 2.03290 -0.00060 0.00000 0.00188 0.00200 2.03490 A7 1.71266 0.00509 0.00000 0.03290 0.03211 1.74477 A8 2.09361 0.00051 0.00000 0.00330 0.00321 2.09682 A9 2.08950 -0.00166 0.00000 -0.01198 -0.01226 2.07724 A10 1.73695 0.00031 0.00000 -0.00513 -0.00484 1.73211 A11 1.64158 -0.00347 0.00000 0.00516 0.00549 1.64706 A12 2.01772 0.00019 0.00000 -0.00604 -0.00622 2.01150 A13 1.77716 -0.00069 0.00000 0.02454 0.02376 1.80092 A14 1.62882 -0.00353 0.00000 -0.00957 -0.00954 1.61928 A15 1.73737 0.00367 0.00000 0.00008 0.00052 1.73790 A16 2.04970 0.00188 0.00000 0.00863 0.00869 2.05839 A17 2.11248 -0.00132 0.00000 -0.00881 -0.00880 2.10368 A18 2.01261 -0.00034 0.00000 -0.00767 -0.00775 2.00486 A19 2.07401 0.00674 0.00000 0.01422 0.01386 2.08786 A20 2.09252 -0.00671 0.00000 -0.02431 -0.02418 2.06834 A21 2.03598 -0.00036 0.00000 0.00531 0.00541 2.04138 A22 2.07797 -0.00117 0.00000 -0.00732 -0.00748 2.07049 A23 2.10435 0.00018 0.00000 -0.00086 -0.00096 2.10339 A24 2.01446 0.00016 0.00000 -0.00522 -0.00538 2.00908 A25 1.75890 0.00022 0.00000 0.02407 0.02325 1.78215 A26 1.73798 0.00332 0.00000 -0.00316 -0.00276 1.73522 A27 1.63927 -0.00381 0.00000 -0.00440 -0.00431 1.63496 A28 1.73054 0.00420 0.00000 0.03326 0.03249 1.76303 A29 1.63096 -0.00308 0.00000 -0.00072 -0.00048 1.63049 A30 1.73735 0.00052 0.00000 -0.00344 -0.00311 1.73424 D1 -3.13086 -0.00350 0.00000 -0.05157 -0.05183 3.10049 D2 0.43588 -0.00217 0.00000 -0.03875 -0.03885 0.39703 D3 -0.48420 -0.00340 0.00000 -0.07237 -0.07240 -0.55660 D4 3.08253 -0.00207 0.00000 -0.05954 -0.05941 3.02312 D5 -1.28510 0.00616 0.00000 0.05494 0.05537 -1.22973 D6 -3.13463 0.00236 0.00000 0.03897 0.03925 -3.09538 D7 0.45022 0.00475 0.00000 0.07796 0.07788 0.52811 D8 1.44442 0.00331 0.00000 0.03583 0.03602 1.48044 D9 -0.40511 -0.00049 0.00000 0.01986 0.01989 -0.38521 D10 -3.10343 0.00190 0.00000 0.05885 0.05853 -3.04491 D11 0.03591 -0.00195 0.00000 0.00236 0.00245 0.03836 D12 2.11164 -0.00108 0.00000 0.01319 0.01319 2.12483 D13 -2.14060 -0.00165 0.00000 0.00327 0.00329 -2.13732 D14 2.17166 0.00015 0.00000 0.01393 0.01399 2.18566 D15 -2.03579 0.00102 0.00000 0.02476 0.02473 -2.01106 D16 -0.00485 0.00045 0.00000 0.01484 0.01483 0.00998 D17 -2.07260 -0.00038 0.00000 0.00804 0.00803 -2.06457 D18 0.00314 0.00049 0.00000 0.01887 0.01876 0.02190 D19 2.03408 -0.00009 0.00000 0.00895 0.00886 2.04294 D20 1.24705 -0.00676 0.00000 -0.06257 -0.06274 1.18432 D21 -1.46004 -0.00589 0.00000 -0.05178 -0.05180 -1.51183 D22 -0.50011 -0.00283 0.00000 -0.06788 -0.06794 -0.56805 D23 3.07599 -0.00196 0.00000 -0.05710 -0.05700 3.01898 D24 -3.13573 -0.00324 0.00000 -0.04886 -0.04915 3.09831 D25 0.44037 -0.00237 0.00000 -0.03808 -0.03821 0.40216 D26 0.46688 0.00418 0.00000 0.07183 0.07181 0.53869 D27 -3.12904 0.00213 0.00000 0.03725 0.03755 -3.09149 D28 -3.09536 0.00169 0.00000 0.05399 0.05372 -3.04163 D29 -0.40809 -0.00036 0.00000 0.01941 0.01946 -0.38863 D30 1.26828 -0.00732 0.00000 -0.06262 -0.06286 1.20543 D31 -1.44817 -0.00599 0.00000 -0.04980 -0.04987 -1.49804 D32 0.03928 -0.00167 0.00000 0.00492 0.00492 0.04420 D33 -2.05808 -0.00046 0.00000 0.00715 0.00714 -2.05095 D34 2.19180 -0.00003 0.00000 0.01318 0.01322 2.20502 D35 -2.11953 -0.00180 0.00000 0.00195 0.00194 -2.11759 D36 2.06630 -0.00059 0.00000 0.00418 0.00416 2.07045 D37 0.03300 -0.00016 0.00000 0.01021 0.01024 0.04323 D38 2.12671 -0.00116 0.00000 0.01174 0.01171 2.13842 D39 0.02935 0.00004 0.00000 0.01397 0.01393 0.04328 D40 -2.00395 0.00048 0.00000 0.02000 0.02001 -1.98394 D41 -1.26380 0.00561 0.00000 0.05493 0.05529 -1.20851 D42 1.45715 0.00313 0.00000 0.03709 0.03720 1.49435 Item Value Threshold Converged? Maximum Force 0.007316 0.000450 NO RMS Force 0.003058 0.000300 NO Maximum Displacement 0.120545 0.001800 NO RMS Displacement 0.031340 0.001200 NO Predicted change in Energy=-3.957373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058691 -0.529088 0.184559 2 6 0 0.073478 0.305746 1.281407 3 6 0 1.215453 0.272201 2.053491 4 6 0 0.967606 -1.614160 2.994261 5 6 0 -0.205848 -2.095403 2.433727 6 6 0 -0.233018 -2.438304 1.096454 7 1 0 -0.965145 -0.525671 -0.390700 8 1 0 -0.824687 0.661315 1.762584 9 1 0 -1.145158 -1.817030 2.886757 10 1 0 0.667193 -2.809046 0.641570 11 1 0 -1.145216 -2.768772 0.636859 12 1 0 0.826850 -0.794976 -0.363256 13 1 0 1.293992 0.891502 2.926934 14 1 0 2.149684 0.011037 1.591235 15 1 0 1.899317 -1.987049 2.609544 16 1 0 0.994620 -1.305916 4.022304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384735 0.000000 3 C 2.399669 1.378893 0.000000 4 C 3.181995 2.723852 2.122460 0.000000 5 C 2.744768 2.677943 2.787513 1.386646 0.000000 6 C 2.122981 2.767301 3.218824 2.392150 1.380803 7 H 1.073589 2.136805 3.371302 4.047010 3.319334 8 H 2.119898 1.079194 2.097191 3.147559 2.903943 9 H 3.184506 2.927183 3.260630 2.125202 1.079367 10 H 2.435976 3.234783 3.433394 2.655777 2.117383 11 H 2.530079 3.369469 4.102088 3.369642 2.136486 12 H 1.074700 2.117563 2.670308 3.458871 3.252796 13 H 3.371713 2.130851 1.073595 2.527727 3.378517 14 H 2.673461 2.119783 1.074557 2.450930 3.270384 15 H 3.440930 3.217848 2.425093 1.074774 2.115271 16 H 4.054776 3.310358 2.532873 1.073600 2.141959 6 7 8 9 10 6 C 0.000000 7 H 2.530968 0.000000 8 H 3.225126 2.462782 0.000000 9 H 2.103132 3.527285 2.740193 0.000000 10 H 1.074593 2.990637 3.940277 3.051160 0.000000 11 H 1.073565 2.473824 3.624292 2.442920 1.812863 12 H 2.440205 1.812325 3.060646 3.936495 2.256467 13 H 4.095122 4.256616 2.428477 3.645163 4.394294 14 H 3.452731 3.730721 3.049443 3.984494 3.324532 15 H 2.653286 4.397980 3.892476 3.061794 2.463073 16 H 3.368975 4.891223 3.505169 2.475753 3.714292 11 12 13 14 15 11 H 0.000000 12 H 2.963974 0.000000 13 H 4.959011 3.726632 0.000000 14 H 4.415263 2.493909 1.814254 0.000000 15 H 3.711033 3.377686 2.958582 2.256543 0.000000 16 H 4.263811 4.418409 2.473480 2.996436 1.810609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835015 1.358998 0.166117 2 6 0 -1.313236 0.212284 -0.445309 3 6 0 -1.264729 -1.001527 0.207114 4 6 0 0.828003 -1.353827 0.172559 5 6 0 1.330336 -0.215342 -0.439241 6 6 0 1.256726 0.999236 0.213444 7 1 0 -0.840567 2.294436 -0.360684 8 1 0 -1.334219 0.180508 -1.523832 9 1 0 1.380880 -0.189429 -1.517113 10 1 0 1.299381 1.010212 1.287134 11 1 0 1.599262 1.897005 -0.265330 12 1 0 -0.915507 1.438209 1.234867 13 1 0 -1.597976 -1.893632 -0.288568 14 1 0 -1.333183 -1.020073 1.279328 15 1 0 0.887742 -1.417833 1.243761 16 1 0 0.841676 -2.298340 -0.337660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470107 3.8821688 2.4592951 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4525304579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.599471164 A.U. after 14 cycles Convg = 0.9742D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002646870 0.003914137 0.002584292 2 6 0.003030574 0.002144761 -0.006974787 3 6 -0.003130242 -0.001273909 0.002844910 4 6 -0.004374564 -0.002636248 0.001877825 5 6 0.006392235 -0.002736910 0.000735036 6 6 -0.002391679 0.002189470 0.000426514 7 1 -0.000069948 0.000610123 0.000175803 8 1 0.001489587 0.003233418 -0.005025864 9 1 0.002969577 -0.004762247 0.002669470 10 1 -0.000562376 -0.001182370 -0.000070297 11 1 -0.000116307 -0.000386568 0.000648600 12 1 -0.000389177 0.000258077 -0.000802333 13 1 0.000121362 0.000429836 -0.000404884 14 1 0.000235479 0.000899878 0.000083235 15 1 0.000349022 -0.000362670 0.001130408 16 1 -0.000906673 -0.000338778 0.000102072 ------------------------------------------------------------------- Cartesian Forces: Max 0.006974787 RMS 0.002432400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006167953 RMS 0.002195066 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 --- -0.20742 0.00621 0.00931 0.01429 0.01746 Eigenvalues --- 0.02018 0.02240 0.02498 0.02599 0.02739 Eigenvalues --- 0.02830 0.02952 0.03545 0.04212 0.05399 Eigenvalues --- 0.05701 0.06032 0.06161 0.06679 0.06940 Eigenvalues --- 0.07138 0.08602 0.10280 0.11840 0.13612 Eigenvalues --- 0.13685 0.16362 0.29858 0.33753 0.35945 Eigenvalues --- 0.38048 0.38197 0.38234 0.38469 0.38735 Eigenvalues --- 0.38749 0.38903 0.38928 0.41044 0.41693 Eigenvalues --- 0.45762 0.519751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22883 -0.00196 -0.00358 -0.22763 -0.00003 R6 R7 R8 R9 R10 1 0.56880 0.00194 0.00358 -0.22779 0.00357 R11 R12 R13 R14 R15 1 0.00191 0.22653 0.00004 -0.00360 -0.00192 R16 A1 A2 A3 A4 1 -0.56857 -0.03135 -0.03078 0.00561 -0.00093 A5 A6 A7 A8 A9 1 -0.00435 0.00537 -0.09323 0.03019 0.02859 A10 A11 A12 A13 A14 1 0.00061 -0.01853 -0.00635 -0.09335 -0.01987 A15 A16 A17 A18 A19 1 0.00109 0.02937 0.03305 -0.00524 0.00108 A20 A21 A22 A23 A24 1 0.00616 -0.00732 -0.02691 -0.03167 0.00616 A25 A26 A27 A28 A29 1 0.09492 -0.00202 0.01948 0.09135 0.01861 A30 D1 D2 D3 D4 1 0.00004 0.10055 0.09901 -0.01797 -0.01952 D5 D6 D7 D8 D9 1 0.04994 0.09988 -0.01951 0.04915 0.09908 D10 D11 D12 D13 D14 1 -0.02030 -0.00045 0.00673 -0.00268 0.00303 D15 D16 D17 D18 D19 1 0.01020 0.00079 -0.00747 -0.00030 -0.00970 D20 D21 D22 D23 D24 1 -0.05021 -0.04818 0.01773 0.01976 -0.09994 D25 D26 D27 D28 D29 1 -0.09791 0.01835 -0.09931 0.01968 -0.09798 D30 D31 D32 D33 D34 1 0.05112 0.04958 0.00175 0.00818 -0.00210 D35 D36 D37 D38 D39 1 0.00369 0.01012 -0.00016 -0.00596 0.00046 D40 D41 D42 1 -0.00982 -0.04944 -0.04812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06584 0.22883 -0.00007 -0.20742 2 R2 0.00416 -0.00196 -0.00185 0.00621 3 R3 0.00346 -0.00358 0.00045 0.00931 4 R4 -0.06393 -0.22763 -0.00513 0.01429 5 R5 0.00000 -0.00003 -0.00263 0.01746 6 R6 0.57706 0.56880 0.00217 0.02018 7 R7 -0.00417 0.00194 0.00000 0.02240 8 R8 -0.00346 0.00358 0.00046 0.02498 9 R9 -0.06619 -0.22779 -0.00061 0.02599 10 R10 -0.00346 0.00357 -0.00123 0.02739 11 R11 -0.00417 0.00191 0.00071 0.02830 12 R12 0.06428 0.22653 0.00006 0.02952 13 R13 0.00000 0.00004 -0.00205 0.03545 14 R14 0.00346 -0.00360 -0.00363 0.04212 15 R15 0.00417 -0.00192 0.00208 0.05399 16 R16 -0.57727 -0.56857 0.00006 0.05701 17 A1 -0.04173 -0.03135 0.00039 0.06032 18 A2 -0.02230 -0.03078 0.00012 0.06161 19 A3 -0.01856 0.00561 0.00124 0.06679 20 A4 -0.00072 -0.00093 -0.00003 0.06940 21 A5 -0.01038 -0.00435 -0.00167 0.07138 22 A6 0.01116 0.00537 0.00226 0.08602 23 A7 -0.10608 -0.09323 0.00549 0.10280 24 A8 0.03896 0.03019 -0.00021 0.11840 25 A9 0.01953 0.02859 -0.00212 0.13612 26 A10 -0.04527 0.00061 0.00402 0.13685 27 A11 -0.01068 -0.01853 -0.00390 0.16362 28 A12 0.01791 -0.00635 -0.00016 0.29858 29 A13 -0.10900 -0.09335 0.00686 0.33753 30 A14 -0.01184 -0.01987 0.00006 0.35945 31 A15 -0.04259 0.00109 0.00007 0.38048 32 A16 0.02181 0.02937 0.00000 0.38197 33 A17 0.04384 0.03305 -0.00001 0.38234 34 A18 0.01842 -0.00524 -0.00010 0.38469 35 A19 0.00066 0.00108 -0.00068 0.38735 36 A20 0.01005 0.00616 -0.00018 0.38749 37 A21 -0.01084 -0.00732 -0.00024 0.38903 38 A22 -0.01893 -0.02691 0.00000 0.38928 39 A23 -0.04092 -0.03167 -0.00025 0.41044 40 A24 -0.01763 0.00616 -0.00546 0.41693 41 A25 0.10881 0.09492 0.00585 0.45762 42 A26 0.04313 -0.00202 -0.01306 0.51975 43 A27 0.01155 0.01948 0.000001000.00000 44 A28 0.10663 0.09135 0.000001000.00000 45 A29 0.01066 0.01861 0.000001000.00000 46 A30 0.04466 0.00004 0.000001000.00000 47 D1 0.16900 0.10055 0.000001000.00000 48 D2 0.16612 0.09901 0.000001000.00000 49 D3 -0.01185 -0.01797 0.000001000.00000 50 D4 -0.01473 -0.01952 0.000001000.00000 51 D5 0.05769 0.04994 0.000001000.00000 52 D6 0.16852 0.09988 0.000001000.00000 53 D7 -0.01276 -0.01951 0.000001000.00000 54 D8 0.05539 0.04915 0.000001000.00000 55 D9 0.16622 0.09908 0.000001000.00000 56 D10 -0.01506 -0.02030 0.000001000.00000 57 D11 -0.00195 -0.00045 0.000001000.00000 58 D12 -0.00325 0.00673 0.000001000.00000 59 D13 0.00733 -0.00268 0.000001000.00000 60 D14 -0.00760 0.00303 0.000001000.00000 61 D15 -0.00889 0.01020 0.000001000.00000 62 D16 0.00168 0.00079 0.000001000.00000 63 D17 0.00091 -0.00747 0.000001000.00000 64 D18 -0.00039 -0.00030 0.000001000.00000 65 D19 0.01019 -0.00970 0.000001000.00000 66 D20 -0.05843 -0.05021 0.000001000.00000 67 D21 -0.05539 -0.04818 0.000001000.00000 68 D22 0.01168 0.01773 0.000001000.00000 69 D23 0.01472 0.01976 0.000001000.00000 70 D24 -0.16887 -0.09994 0.000001000.00000 71 D25 -0.16582 -0.09791 0.000001000.00000 72 D26 0.01301 0.01835 0.000001000.00000 73 D27 -0.16812 -0.09931 0.000001000.00000 74 D28 0.01517 0.01968 0.000001000.00000 75 D29 -0.16597 -0.09798 0.000001000.00000 76 D30 0.05882 0.05112 0.000001000.00000 77 D31 0.05594 0.04958 0.000001000.00000 78 D32 0.00134 0.00175 0.000001000.00000 79 D33 -0.00120 0.00818 0.000001000.00000 80 D34 0.00799 -0.00210 0.000001000.00000 81 D35 -0.00698 0.00369 0.000001000.00000 82 D36 -0.00953 0.01012 0.000001000.00000 83 D37 -0.00033 -0.00016 0.000001000.00000 84 D38 0.00295 -0.00596 0.000001000.00000 85 D39 0.00040 0.00046 0.000001000.00000 86 D40 0.00960 -0.00982 0.000001000.00000 87 D41 -0.05678 -0.04944 0.000001000.00000 88 D42 -0.05463 -0.04812 0.000001000.00000 RFO step: Lambda0=2.477834089D-08 Lambda=-4.09549426D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.03648462 RMS(Int)= 0.00121336 Iteration 2 RMS(Cart)= 0.00140119 RMS(Int)= 0.00048498 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00048498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61677 -0.00380 0.00000 0.00310 0.00344 2.62021 R2 2.02879 -0.00003 0.00000 0.00092 0.00092 2.02971 R3 2.03089 0.00002 0.00000 -0.00025 -0.00025 2.03064 R4 2.60573 0.00167 0.00000 0.01594 0.01655 2.62228 R5 2.03938 -0.00242 0.00000 0.00088 0.00088 2.04026 R6 4.01087 0.00617 0.00000 -0.05697 -0.05686 3.95401 R7 2.02880 -0.00007 0.00000 0.00092 0.00092 2.02972 R8 2.03062 -0.00005 0.00000 -0.00005 -0.00005 2.03057 R9 2.62038 -0.00417 0.00000 -0.00980 -0.01036 2.61002 R10 2.03103 0.00002 0.00000 0.00053 0.00053 2.03156 R11 2.02881 -0.00002 0.00000 0.00071 0.00071 2.02952 R12 2.60934 0.00099 0.00000 0.00310 0.00272 2.61206 R13 2.03971 -0.00269 0.00000 -0.00239 -0.00239 2.03731 R14 2.03069 -0.00003 0.00000 0.00078 0.00078 2.03146 R15 2.02874 -0.00006 0.00000 0.00075 0.00075 2.02949 R16 4.01185 0.00614 0.00000 -0.05709 -0.05721 3.95464 A1 2.09798 -0.00160 0.00000 -0.00824 -0.00837 2.08961 A2 2.06493 0.00137 0.00000 0.00142 0.00099 2.06592 A3 2.00795 -0.00007 0.00000 -0.00746 -0.00745 2.00050 A4 2.10354 0.00201 0.00000 -0.03177 -0.03273 2.07081 A5 2.06277 -0.00272 0.00000 -0.00262 -0.00231 2.06046 A6 2.03490 0.00038 0.00000 0.02115 0.02126 2.05616 A7 1.74477 0.00405 0.00000 0.07311 0.07381 1.81858 A8 2.09682 -0.00041 0.00000 -0.00973 -0.01133 2.08549 A9 2.07724 -0.00067 0.00000 -0.00814 -0.00834 2.06890 A10 1.73211 0.00079 0.00000 0.01387 0.01308 1.74518 A11 1.64706 -0.00300 0.00000 -0.03399 -0.03378 1.61328 A12 2.01150 0.00013 0.00000 -0.00838 -0.00857 2.00293 A13 1.80092 -0.00059 0.00000 -0.00807 -0.00891 1.79201 A14 1.61928 -0.00223 0.00000 0.01906 0.01933 1.63861 A15 1.73790 0.00335 0.00000 0.00975 0.01003 1.74792 A16 2.05839 0.00114 0.00000 0.00480 0.00522 2.06362 A17 2.10368 -0.00136 0.00000 -0.01032 -0.01053 2.09316 A18 2.00486 -0.00005 0.00000 -0.00409 -0.00434 2.00052 A19 2.08786 0.00276 0.00000 0.01276 0.01360 2.10146 A20 2.06834 -0.00288 0.00000 -0.01795 -0.01853 2.04981 A21 2.04138 0.00001 0.00000 0.00564 0.00533 2.04671 A22 2.07049 -0.00083 0.00000 -0.00376 -0.00361 2.06688 A23 2.10339 -0.00027 0.00000 -0.01339 -0.01436 2.08903 A24 2.00908 0.00013 0.00000 -0.00522 -0.00559 2.00349 A25 1.78215 0.00009 0.00000 0.03885 0.03928 1.82143 A26 1.73522 0.00346 0.00000 0.01038 0.00992 1.74514 A27 1.63496 -0.00298 0.00000 -0.02278 -0.02272 1.61224 A28 1.76303 0.00339 0.00000 0.02666 0.02608 1.78911 A29 1.63049 -0.00221 0.00000 0.00630 0.00614 1.63662 A30 1.73424 0.00067 0.00000 0.01423 0.01501 1.74925 D1 3.10049 -0.00179 0.00000 -0.04943 -0.04893 3.05156 D2 0.39703 -0.00101 0.00000 -0.02138 -0.02150 0.37553 D3 -0.55660 -0.00243 0.00000 -0.08189 -0.08149 -0.63810 D4 3.02312 -0.00164 0.00000 -0.05384 -0.05406 2.96906 D5 -1.22973 0.00410 0.00000 0.08377 0.08340 -1.14633 D6 -3.09538 0.00062 0.00000 0.02221 0.02210 -3.07329 D7 0.52811 0.00279 0.00000 0.08512 0.08493 0.61304 D8 1.48044 0.00257 0.00000 0.05069 0.05041 1.53085 D9 -0.38521 -0.00091 0.00000 -0.01087 -0.01090 -0.39611 D10 -3.04491 0.00126 0.00000 0.05203 0.05193 -2.99297 D11 0.03836 -0.00113 0.00000 -0.00444 -0.00579 0.03257 D12 2.12483 -0.00072 0.00000 0.00471 0.00366 2.12849 D13 -2.13732 -0.00078 0.00000 0.00586 0.00498 -2.13234 D14 2.18566 -0.00008 0.00000 0.01216 0.01230 2.19795 D15 -2.01106 0.00034 0.00000 0.02130 0.02175 -1.98931 D16 0.00998 0.00028 0.00000 0.02245 0.02306 0.03304 D17 -2.06457 -0.00047 0.00000 -0.00161 -0.00190 -2.06647 D18 0.02190 -0.00005 0.00000 0.00754 0.00755 0.02945 D19 2.04294 -0.00012 0.00000 0.00869 0.00887 2.05181 D20 1.18432 -0.00464 0.00000 -0.03351 -0.03360 1.15072 D21 -1.51183 -0.00436 0.00000 -0.03597 -0.03574 -1.54758 D22 -0.56805 -0.00204 0.00000 -0.05292 -0.05298 -0.62103 D23 3.01898 -0.00177 0.00000 -0.05538 -0.05513 2.96386 D24 3.09831 -0.00149 0.00000 -0.03181 -0.03215 3.06616 D25 0.40216 -0.00122 0.00000 -0.03427 -0.03429 0.36786 D26 0.53869 0.00242 0.00000 0.05390 0.05410 0.59279 D27 -3.09149 0.00024 0.00000 0.00155 0.00224 -3.08925 D28 -3.04163 0.00141 0.00000 0.05039 0.05030 -2.99134 D29 -0.38863 -0.00077 0.00000 -0.00196 -0.00156 -0.39019 D30 1.20543 -0.00545 0.00000 -0.08540 -0.08477 1.12066 D31 -1.49804 -0.00466 0.00000 -0.05735 -0.05734 -1.55538 D32 0.04420 -0.00159 0.00000 -0.02610 -0.02493 0.01927 D33 -2.05095 -0.00078 0.00000 -0.02868 -0.02793 -2.07888 D34 2.20502 -0.00054 0.00000 -0.02677 -0.02588 2.17914 D35 -2.11759 -0.00118 0.00000 -0.03440 -0.03415 -2.15174 D36 2.07045 -0.00037 0.00000 -0.03698 -0.03715 2.03330 D37 0.04323 -0.00012 0.00000 -0.03507 -0.03510 0.00814 D38 2.13842 -0.00100 0.00000 -0.02341 -0.02302 2.11540 D39 0.04328 -0.00018 0.00000 -0.02599 -0.02602 0.01726 D40 -1.98394 0.00006 0.00000 -0.02408 -0.02397 -2.00791 D41 -1.20851 0.00327 0.00000 0.03189 0.03252 -1.17599 D42 1.49435 0.00226 0.00000 0.02839 0.02872 1.52307 Item Value Threshold Converged? Maximum Force 0.006168 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.178825 0.001800 NO RMS Displacement 0.036525 0.001200 NO Predicted change in Energy=-2.120797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063246 -0.532614 0.190433 2 6 0 0.066415 0.345828 1.255356 3 6 0 1.187489 0.246436 2.067078 4 6 0 0.985299 -1.617839 2.995312 5 6 0 -0.177096 -2.110691 2.435363 6 6 0 -0.230088 -2.415584 1.088210 7 1 0 -0.961459 -0.526744 -0.398477 8 1 0 -0.833829 0.755945 1.687830 9 1 0 -1.106636 -1.865056 2.923131 10 1 0 0.656014 -2.798327 0.614963 11 1 0 -1.153272 -2.752260 0.654882 12 1 0 0.822525 -0.817826 -0.346927 13 1 0 1.271407 0.877297 2.932306 14 1 0 2.124142 -0.027770 1.617506 15 1 0 1.924613 -1.986245 2.624215 16 1 0 0.998153 -1.318163 4.026553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386554 0.000000 3 C 2.386012 1.387653 0.000000 4 C 3.185044 2.779889 2.092372 0.000000 5 C 2.746452 2.736092 2.748413 1.381162 0.000000 6 C 2.092705 2.782310 3.170813 2.398041 1.382241 7 H 1.074074 2.133792 3.360765 4.061793 3.339875 8 H 2.120466 1.079661 2.118763 3.263983 3.034420 9 H 3.214297 3.007580 3.233302 2.107729 1.078100 10 H 2.414750 3.262429 3.414921 2.677320 2.116783 11 H 2.516088 3.383246 4.057787 3.367196 2.129470 12 H 1.074566 2.119694 2.663319 3.440505 3.226744 13 H 3.359616 2.132283 1.074081 2.512276 3.357557 14 H 2.660089 2.122492 1.074533 2.392411 3.209851 15 H 3.462357 3.281043 2.416323 1.075056 2.113843 16 H 4.057027 3.364006 2.514629 1.073978 2.131008 6 7 8 9 10 6 C 0.000000 7 H 2.512541 0.000000 8 H 3.283693 2.452398 0.000000 9 H 2.106740 3.584026 2.910333 0.000000 10 H 1.075003 2.967048 4.000441 3.050503 0.000000 11 H 1.073961 2.469672 3.671039 2.436034 1.810313 12 H 2.391745 1.808310 3.059493 3.938482 2.208018 13 H 4.061804 4.248663 2.448564 3.629832 4.388508 14 H 3.394733 3.719421 3.060841 3.939316 3.291881 15 H 2.680742 4.426762 4.000678 3.048362 2.511157 16 H 3.368496 4.903806 3.623217 2.438600 3.734553 11 12 13 14 15 11 H 0.000000 12 H 2.940991 0.000000 13 H 4.923354 3.718643 0.000000 14 H 4.369317 2.485436 1.809697 0.000000 15 H 3.733420 3.377497 2.953214 2.211085 0.000000 16 H 4.248932 4.405509 2.468216 2.955752 1.808649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066548 1.174753 0.179095 2 6 0 -1.382429 -0.031165 -0.427959 3 6 0 -1.014203 -1.210558 0.203723 4 6 0 1.077644 -1.180416 0.167898 5 6 0 1.352956 0.030390 -0.436885 6 6 0 1.025691 1.216941 0.192069 7 1 0 -1.268339 2.097429 -0.332359 8 1 0 -1.487186 -0.046711 -1.502413 9 1 0 1.421708 0.044217 -1.512702 10 1 0 1.088862 1.262103 1.264264 11 1 0 1.200652 2.150557 -0.309071 12 1 0 -1.118961 1.236132 1.250625 13 1 0 -1.195416 -2.150331 -0.283758 14 1 0 -1.040930 -1.247936 1.277274 15 1 0 1.169786 -1.247601 1.236889 16 1 0 1.271166 -2.097526 -0.356397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673008 3.8783150 2.4541628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5005638644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.601168184 A.U. after 15 cycles Convg = 0.3978D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004148204 0.004587412 -0.001698927 2 6 0.005939554 -0.008153941 0.000569989 3 6 -0.003452788 0.006429344 0.001077697 4 6 -0.000302826 -0.000829227 0.002871854 5 6 0.000392878 -0.000930112 -0.001106676 6 6 -0.002807343 -0.001931674 0.001738266 7 1 0.000201041 0.000779034 -0.000681324 8 1 0.003091454 0.002105123 -0.003117360 9 1 0.001046671 -0.003502270 0.000837352 10 1 -0.000437883 -0.000437063 -0.000149508 11 1 0.000009609 -0.000195546 -0.000031322 12 1 -0.000150655 0.000577684 -0.000360781 13 1 0.000714074 0.000364841 -0.000046923 14 1 0.000003138 0.001248386 -0.000450876 15 1 0.000288063 0.000685731 0.000278503 16 1 -0.000386782 -0.000797721 0.000270036 ------------------------------------------------------------------- Cartesian Forces: Max 0.008153941 RMS 0.002359649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006656346 RMS 0.001591928 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 --- -0.20715 0.00409 0.00944 0.01261 0.01714 Eigenvalues --- 0.02077 0.02235 0.02528 0.02657 0.02780 Eigenvalues --- 0.02877 0.02939 0.04056 0.04088 0.05339 Eigenvalues --- 0.05664 0.06015 0.06178 0.06622 0.06889 Eigenvalues --- 0.07127 0.08608 0.10365 0.11733 0.13564 Eigenvalues --- 0.13628 0.16284 0.29732 0.33537 0.35947 Eigenvalues --- 0.38047 0.38196 0.38232 0.38465 0.38735 Eigenvalues --- 0.38751 0.38903 0.38926 0.41043 0.41761 Eigenvalues --- 0.45670 0.517241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22781 -0.00197 -0.00357 -0.22803 -0.00002 R6 R7 R8 R9 R10 1 0.57149 0.00195 0.00356 -0.22667 0.00356 R11 R12 R13 R14 R15 1 0.00191 0.22670 0.00002 -0.00358 -0.00193 R16 A1 A2 A3 A4 1 -0.57032 -0.03321 -0.03114 0.00463 -0.00136 A5 A6 A7 A8 A9 1 -0.00317 0.00455 -0.09357 0.03405 0.03049 A10 A11 A12 A13 A14 1 -0.00104 -0.01864 -0.00454 -0.08986 -0.01977 A15 A16 A17 A18 A19 1 -0.00182 0.03049 0.03296 -0.00432 0.00162 A20 A21 A22 A23 A24 1 0.00572 -0.00727 -0.02935 -0.03345 0.00456 A25 A26 A27 A28 A29 1 0.09215 0.00061 0.01936 0.09011 0.01885 A30 D1 D2 D3 D4 1 0.00178 0.09889 0.09762 -0.01768 -0.01895 D5 D6 D7 D8 D9 1 0.04793 0.09813 -0.01963 0.04715 0.09735 D10 D11 D12 D13 D14 1 -0.02042 0.00030 0.00751 -0.00181 0.00143 D15 D16 D17 D18 D19 1 0.00864 -0.00068 -0.00738 -0.00017 -0.00950 D20 D21 D22 D23 D24 1 -0.04832 -0.04669 0.01814 0.01976 -0.09811 D25 D26 D27 D28 D29 1 -0.09648 0.01736 -0.09810 0.01892 -0.09654 D30 D31 D32 D33 D34 1 0.04925 0.04798 0.00199 0.00858 -0.00080 D35 D36 D37 D38 D39 1 0.00254 0.00913 -0.00025 -0.00644 0.00014 D40 D41 D42 1 -0.00923 -0.04891 -0.04735 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06519 0.22781 -0.00015 -0.20715 2 R2 0.00417 -0.00197 -0.00391 0.00409 3 R3 0.00346 -0.00357 -0.00076 0.00944 4 R4 -0.06486 -0.22803 -0.00107 0.01261 5 R5 0.00000 -0.00002 0.00076 0.01714 6 R6 0.57818 0.57149 -0.00053 0.02077 7 R7 -0.00417 0.00195 -0.00005 0.02235 8 R8 -0.00346 0.00356 -0.00018 0.02528 9 R9 -0.06467 -0.22667 -0.00038 0.02657 10 R10 -0.00346 0.00356 0.00032 0.02780 11 R11 -0.00417 0.00191 0.00068 0.02877 12 R12 0.06431 0.22670 0.00000 0.02939 13 R13 0.00000 0.00002 -0.00253 0.04056 14 R14 0.00346 -0.00358 0.00059 0.04088 15 R15 0.00417 -0.00193 0.00129 0.05339 16 R16 -0.57817 -0.57032 -0.00006 0.05664 17 A1 -0.04584 -0.03321 -0.00035 0.06015 18 A2 -0.02284 -0.03114 -0.00095 0.06178 19 A3 -0.01913 0.00463 0.00084 0.06622 20 A4 -0.00178 -0.00136 0.00001 0.06889 21 A5 -0.00877 -0.00317 0.00000 0.07127 22 A6 0.01048 0.00455 0.00003 0.08608 23 A7 -0.10805 -0.09357 0.00026 0.10365 24 A8 0.04647 0.03405 0.00006 0.11733 25 A9 0.02172 0.03049 -0.00172 0.13564 26 A10 -0.04540 -0.00104 0.00037 0.13628 27 A11 -0.01037 -0.01864 0.00311 0.16284 28 A12 0.01911 -0.00454 -0.00009 0.29732 29 A13 -0.10738 -0.08986 0.00583 0.33537 30 A14 -0.01152 -0.01977 0.00084 0.35947 31 A15 -0.04469 -0.00182 0.00009 0.38047 32 A16 0.02374 0.03049 -0.00002 0.38196 33 A17 0.04370 0.03296 0.00008 0.38232 34 A18 0.01984 -0.00432 -0.00060 0.38465 35 A19 0.00180 0.00162 0.00000 0.38735 36 A20 0.00944 0.00572 0.00054 0.38751 37 A21 -0.01117 -0.00727 -0.00030 0.38903 38 A22 -0.02237 -0.02935 0.00001 0.38926 39 A23 -0.04438 -0.03345 -0.00192 0.41043 40 A24 -0.01973 0.00456 -0.00146 0.41761 41 A25 0.10819 0.09215 0.00810 0.45670 42 A26 0.04463 0.00061 -0.00863 0.51724 43 A27 0.01089 0.01936 0.000001000.00000 44 A28 0.10719 0.09011 0.000001000.00000 45 A29 0.01105 0.01885 0.000001000.00000 46 A30 0.04541 0.00178 0.000001000.00000 47 D1 0.16706 0.09889 0.000001000.00000 48 D2 0.16444 0.09762 0.000001000.00000 49 D3 -0.01223 -0.01768 0.000001000.00000 50 D4 -0.01485 -0.01895 0.000001000.00000 51 D5 0.05689 0.04793 0.000001000.00000 52 D6 0.16646 0.09813 0.000001000.00000 53 D7 -0.01269 -0.01963 0.000001000.00000 54 D8 0.05439 0.04715 0.000001000.00000 55 D9 0.16397 0.09735 0.000001000.00000 56 D10 -0.01519 -0.02042 0.000001000.00000 57 D11 -0.00072 0.00030 0.000001000.00000 58 D12 -0.00176 0.00751 0.000001000.00000 59 D13 0.00873 -0.00181 0.000001000.00000 60 D14 -0.01031 0.00143 0.000001000.00000 61 D15 -0.01135 0.00864 0.000001000.00000 62 D16 -0.00086 -0.00068 0.000001000.00000 63 D17 0.00104 -0.00738 0.000001000.00000 64 D18 0.00000 -0.00017 0.000001000.00000 65 D19 0.01049 -0.00950 0.000001000.00000 66 D20 -0.05760 -0.04832 0.000001000.00000 67 D21 -0.05500 -0.04669 0.000001000.00000 68 D22 0.01177 0.01814 0.000001000.00000 69 D23 0.01436 0.01976 0.000001000.00000 70 D24 -0.16775 -0.09811 0.000001000.00000 71 D25 -0.16516 -0.09648 0.000001000.00000 72 D26 0.01224 0.01736 0.000001000.00000 73 D27 -0.16715 -0.09810 0.000001000.00000 74 D28 0.01471 0.01892 0.000001000.00000 75 D29 -0.16468 -0.09654 0.000001000.00000 76 D30 0.05719 0.04925 0.000001000.00000 77 D31 0.05457 0.04798 0.000001000.00000 78 D32 0.00130 0.00199 0.000001000.00000 79 D33 -0.00062 0.00858 0.000001000.00000 80 D34 0.00977 -0.00080 0.000001000.00000 81 D35 -0.00941 0.00254 0.000001000.00000 82 D36 -0.01133 0.00913 0.000001000.00000 83 D37 -0.00094 -0.00025 0.000001000.00000 84 D38 0.00203 -0.00644 0.000001000.00000 85 D39 0.00011 0.00014 0.000001000.00000 86 D40 0.01050 -0.00923 0.000001000.00000 87 D41 -0.05731 -0.04891 0.000001000.00000 88 D42 -0.05484 -0.04735 0.000001000.00000 RFO step: Lambda0=1.120386661D-07 Lambda=-3.02996628D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.03195719 RMS(Int)= 0.00087355 Iteration 2 RMS(Cart)= 0.00097413 RMS(Int)= 0.00037376 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00037375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62021 -0.00075 0.00000 -0.00725 -0.00747 2.61274 R2 2.02971 0.00021 0.00000 0.00076 0.00076 2.03046 R3 2.03064 -0.00010 0.00000 0.00189 0.00189 2.03253 R4 2.62228 -0.00187 0.00000 -0.00857 -0.00883 2.61345 R5 2.04026 -0.00303 0.00000 -0.00217 -0.00217 2.03809 R6 3.95401 0.00462 0.00000 -0.04959 -0.04961 3.90440 R7 2.02972 0.00023 0.00000 0.00056 0.00056 2.03028 R8 2.03057 -0.00013 0.00000 0.00189 0.00189 2.03246 R9 2.61002 0.00228 0.00000 0.01769 0.01793 2.62795 R10 2.03156 -0.00008 0.00000 -0.00074 -0.00074 2.03082 R11 2.02952 0.00003 0.00000 0.00122 0.00122 2.03075 R12 2.61206 0.00086 0.00000 0.01642 0.01664 2.62870 R13 2.03731 -0.00132 0.00000 0.00278 0.00278 2.04010 R14 2.03146 -0.00014 0.00000 -0.00071 -0.00071 2.03075 R15 2.02949 0.00007 0.00000 0.00110 0.00110 2.03060 R16 3.95464 0.00473 0.00000 -0.05018 -0.05016 3.90449 A1 2.08961 0.00038 0.00000 -0.00580 -0.00620 2.08341 A2 2.06592 -0.00044 0.00000 -0.01214 -0.01171 2.05422 A3 2.00050 -0.00025 0.00000 -0.00587 -0.00691 1.99359 A4 2.07081 0.00666 0.00000 0.04943 0.05029 2.12110 A5 2.06046 -0.00320 0.00000 -0.01712 -0.01787 2.04260 A6 2.05616 -0.00264 0.00000 -0.01817 -0.01890 2.03727 A7 1.81858 -0.00100 0.00000 -0.01838 -0.01864 1.79994 A8 2.08549 0.00083 0.00000 0.00212 0.00175 2.08724 A9 2.06890 -0.00085 0.00000 -0.01296 -0.01249 2.05641 A10 1.74518 0.00156 0.00000 0.01050 0.01076 1.75595 A11 1.61328 0.00006 0.00000 0.04598 0.04591 1.65919 A12 2.00293 -0.00033 0.00000 -0.00823 -0.00890 1.99403 A13 1.79201 0.00023 0.00000 0.05244 0.05281 1.84482 A14 1.63861 -0.00188 0.00000 -0.01967 -0.01975 1.61886 A15 1.74792 0.00190 0.00000 0.00506 0.00495 1.75288 A16 2.06362 0.00103 0.00000 0.00131 0.00085 2.06447 A17 2.09316 -0.00113 0.00000 -0.01718 -0.01755 2.07561 A18 2.00052 -0.00003 0.00000 -0.00512 -0.00526 1.99525 A19 2.10146 0.00350 0.00000 -0.02549 -0.02663 2.07483 A20 2.04981 -0.00188 0.00000 0.00792 0.00827 2.05808 A21 2.04671 -0.00149 0.00000 0.00534 0.00564 2.05235 A22 2.06688 0.00055 0.00000 -0.00111 -0.00165 2.06523 A23 2.08903 -0.00062 0.00000 -0.00961 -0.00967 2.07936 A24 2.00349 -0.00014 0.00000 -0.00777 -0.00795 1.99554 A25 1.82143 -0.00124 0.00000 -0.01829 -0.01851 1.80292 A26 1.74514 0.00185 0.00000 0.02076 0.02091 1.76606 A27 1.61224 -0.00004 0.00000 0.04527 0.04521 1.65745 A28 1.78911 0.00041 0.00000 0.05209 0.05236 1.84147 A29 1.63662 -0.00165 0.00000 -0.01455 -0.01452 1.62211 A30 1.74925 0.00159 0.00000 -0.00444 -0.00480 1.74445 D1 3.05156 0.00069 0.00000 0.00201 0.00170 3.05326 D2 0.37553 -0.00044 0.00000 -0.02519 -0.02534 0.35018 D3 -0.63810 0.00001 0.00000 -0.04686 -0.04691 -0.68500 D4 2.96906 -0.00112 0.00000 -0.07406 -0.07395 2.89511 D5 -1.14633 0.00140 0.00000 0.00370 0.00400 -1.14233 D6 -3.07329 -0.00025 0.00000 0.00243 0.00277 -3.07052 D7 0.61304 0.00057 0.00000 0.04287 0.04298 0.65602 D8 1.53085 0.00237 0.00000 0.03105 0.03116 1.56201 D9 -0.39611 0.00073 0.00000 0.02978 0.02994 -0.36618 D10 -2.99297 0.00154 0.00000 0.07022 0.07015 -2.92282 D11 0.03257 -0.00136 0.00000 -0.01250 -0.01155 0.02102 D12 2.12849 -0.00080 0.00000 -0.00607 -0.00577 2.12273 D13 -2.13234 -0.00096 0.00000 -0.01507 -0.01495 -2.14729 D14 2.19795 -0.00017 0.00000 -0.01276 -0.01230 2.18565 D15 -1.98931 0.00040 0.00000 -0.00633 -0.00652 -1.99583 D16 0.03304 0.00024 0.00000 -0.01533 -0.01570 0.01734 D17 -2.06647 -0.00029 0.00000 -0.00988 -0.00902 -2.07549 D18 0.02945 0.00027 0.00000 -0.00345 -0.00324 0.02622 D19 2.05181 0.00011 0.00000 -0.01245 -0.01242 2.03939 D20 1.15072 -0.00231 0.00000 -0.07864 -0.07826 1.07245 D21 -1.54758 -0.00221 0.00000 -0.05022 -0.05005 -1.59762 D22 -0.62103 -0.00056 0.00000 -0.08693 -0.08678 -0.70781 D23 2.96386 -0.00047 0.00000 -0.05850 -0.05856 2.90530 D24 3.06616 -0.00030 0.00000 -0.04373 -0.04366 3.02250 D25 0.36786 -0.00020 0.00000 -0.01531 -0.01544 0.35242 D26 0.59279 0.00125 0.00000 0.08688 0.08662 0.67941 D27 -3.08925 0.00080 0.00000 0.04747 0.04718 -3.04207 D28 -2.99134 0.00106 0.00000 0.05915 0.05918 -2.93216 D29 -0.39019 0.00061 0.00000 0.01974 0.01974 -0.37045 D30 1.12066 -0.00094 0.00000 -0.00820 -0.00840 1.11226 D31 -1.55538 -0.00207 0.00000 -0.03540 -0.03544 -1.59082 D32 0.01927 0.00079 0.00000 0.02300 0.02214 0.04141 D33 -2.07888 0.00062 0.00000 0.01775 0.01736 -2.06151 D34 2.17914 0.00089 0.00000 0.02985 0.02952 2.20866 D35 -2.15174 0.00006 0.00000 0.02756 0.02737 -2.12436 D36 2.03330 -0.00012 0.00000 0.02231 0.02260 2.05590 D37 0.00814 0.00015 0.00000 0.03441 0.03475 0.04289 D38 2.11540 0.00008 0.00000 0.02114 0.02035 2.13575 D39 0.01726 -0.00010 0.00000 0.01589 0.01557 0.03283 D40 -2.00791 0.00017 0.00000 0.02799 0.02773 -1.98018 D41 -1.17599 0.00278 0.00000 0.07343 0.07296 -1.10302 D42 1.52307 0.00259 0.00000 0.04570 0.04552 1.56859 Item Value Threshold Converged? Maximum Force 0.006656 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.168632 0.001800 NO RMS Displacement 0.032092 0.001200 NO Predicted change in Energy=-1.322115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064840 -0.549772 0.179751 2 6 0 0.100232 0.315172 1.245685 3 6 0 1.204031 0.238136 2.075339 4 6 0 0.972801 -1.597601 2.994821 5 6 0 -0.186517 -2.144975 2.456051 6 6 0 -0.238092 -2.397010 1.088999 7 1 0 -0.973336 -0.513195 -0.392778 8 1 0 -0.792129 0.752306 1.664963 9 1 0 -1.119371 -1.954293 2.964878 10 1 0 0.643458 -2.778503 0.607176 11 1 0 -1.161240 -2.732563 0.653283 12 1 0 0.807657 -0.809456 -0.393102 13 1 0 1.269105 0.882077 2.932891 14 1 0 2.152899 0.001298 1.627756 15 1 0 1.919980 -1.955421 2.634661 16 1 0 0.975792 -1.299813 4.027358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382603 0.000000 3 C 2.413314 1.382979 0.000000 4 C 3.177933 2.734877 2.066118 0.000000 5 C 2.782269 2.756725 2.785280 1.390651 0.000000 6 C 2.066164 2.737690 3.161736 2.395302 1.391047 7 H 1.074474 2.126806 3.375949 4.054530 3.376036 8 H 2.104807 1.078512 2.101770 3.225765 3.063792 9 H 3.292665 3.097341 3.316054 2.122571 1.079574 10 H 2.377314 3.205248 3.401449 2.683997 2.123336 11 H 2.488152 3.351260 4.054849 3.365274 2.131975 12 H 1.075569 2.109707 2.710675 3.482307 3.299950 13 H 3.377777 2.129392 1.074379 2.498086 3.392529 14 H 2.705320 2.111382 1.075533 2.412048 3.281071 15 H 3.455711 3.224334 2.374261 1.074662 2.122537 16 H 4.055804 3.333539 2.495547 1.074625 2.129381 6 7 8 9 10 6 C 0.000000 7 H 2.506992 0.000000 8 H 3.249136 2.422525 0.000000 9 H 2.119333 3.656767 3.020354 0.000000 10 H 1.074626 2.957288 3.955558 3.057065 0.000000 11 H 1.074545 2.460721 3.647472 2.439453 1.805872 12 H 2.410507 1.805466 3.038758 4.037340 2.214648 13 H 4.052652 4.246811 2.423462 3.708211 4.381806 14 H 3.429136 3.757740 3.039504 4.039799 3.323746 15 H 2.690975 4.429073 3.953181 3.057237 2.533312 16 H 3.363228 4.894433 3.594112 2.438629 3.740937 11 12 13 14 15 11 H 0.000000 12 H 2.944456 0.000000 13 H 4.916179 3.759847 0.000000 14 H 4.405350 2.559465 1.805613 0.000000 15 H 3.744827 3.423134 2.926427 2.212885 0.000000 16 H 4.243119 4.450751 2.458563 2.972635 1.805801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076821 -1.179420 0.158502 2 6 0 1.356570 0.043066 -0.423613 3 6 0 1.003026 1.232599 0.186839 4 6 0 -1.062131 1.170876 0.174285 5 6 0 -1.398734 -0.044633 -0.411503 6 6 0 -0.988399 -1.223117 0.203163 7 1 0 1.292798 -2.082383 -0.382337 8 1 0 1.464511 0.061838 -1.496546 9 1 0 -1.553117 -0.065373 -1.479779 10 1 0 -1.019217 -1.276193 1.276035 11 1 0 -1.165019 -2.160376 -0.291809 12 1 0 1.194792 -1.264373 1.224201 13 1 0 1.176213 2.162411 -0.322814 14 1 0 1.089718 1.292722 1.257186 15 1 0 -1.122803 1.254796 1.243946 16 1 0 -1.280792 2.080706 -0.354125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5512311 3.9039886 2.4472411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4739531788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.601188408 A.U. after 14 cycles Convg = 0.9113D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002025800 0.004693179 -0.002598563 2 6 -0.003981715 0.003348493 0.002772119 3 6 0.000857564 0.004138896 -0.003367212 4 6 -0.003745053 -0.005969205 0.005545055 5 6 0.005137430 0.006661976 -0.007470701 6 6 -0.004509524 -0.005892267 0.004919183 7 1 0.000013168 0.000549332 0.000208302 8 1 0.000891525 0.000555735 -0.001154825 9 1 0.002536702 -0.001994990 -0.000383223 10 1 0.000280594 0.000182085 0.000067698 11 1 0.000263249 -0.001390171 0.000058606 12 1 -0.000440884 -0.002885101 0.000400220 13 1 -0.000532831 0.000464976 -0.000431636 14 1 0.000367554 -0.001763989 0.001390439 15 1 0.000080072 0.000450616 -0.000480724 16 1 0.000756350 -0.001149565 0.000525260 ------------------------------------------------------------------- Cartesian Forces: Max 0.007470701 RMS 0.002942867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004961207 RMS 0.001485227 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.20689 0.00510 0.00954 0.01258 0.01963 Eigenvalues --- 0.02067 0.02229 0.02530 0.02733 0.02817 Eigenvalues --- 0.02862 0.02941 0.04029 0.05059 0.05346 Eigenvalues --- 0.05645 0.05990 0.06463 0.06593 0.06863 Eigenvalues --- 0.07101 0.08666 0.10343 0.11778 0.13569 Eigenvalues --- 0.13977 0.16359 0.29676 0.33372 0.35957 Eigenvalues --- 0.38047 0.38196 0.38232 0.38463 0.38736 Eigenvalues --- 0.38763 0.38903 0.38926 0.41341 0.41784 Eigenvalues --- 0.45522 0.516281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22738 -0.00196 -0.00355 -0.22780 -0.00004 R6 R7 R8 R9 R10 1 0.57269 0.00195 0.00357 -0.22627 0.00355 R11 R12 R13 R14 R15 1 0.00193 0.22671 0.00006 -0.00358 -0.00193 R16 A1 A2 A3 A4 1 -0.57268 -0.03420 -0.03407 0.00273 -0.00122 A5 A6 A7 A8 A9 1 -0.00331 0.00459 -0.09203 0.03447 0.03299 A10 A11 A12 A13 A14 1 -0.00255 -0.01838 -0.00324 -0.08917 -0.01905 A15 A16 A17 A18 A19 1 -0.00405 0.03198 0.03524 -0.00316 0.00153 A20 A21 A22 A23 A24 1 0.00464 -0.00619 -0.03095 -0.03560 0.00356 A25 A26 A27 A28 A29 1 0.09045 0.00279 0.01982 0.09053 0.01784 A30 D1 D2 D3 D4 1 0.00368 0.09743 0.09613 -0.01758 -0.01887 D5 D6 D7 D8 D9 1 0.04614 0.09721 -0.01857 0.04557 0.09663 D10 D11 D12 D13 D14 1 -0.01915 -0.00050 0.00703 -0.00110 0.00096 D15 D16 D17 D18 D19 1 0.00848 0.00035 -0.00749 0.00004 -0.00809 D20 D21 D22 D23 D24 1 -0.04693 -0.04522 0.01755 0.01926 -0.09662 D25 D26 D27 D28 D29 1 -0.09492 0.01846 -0.09614 0.01965 -0.09495 D30 D31 D32 D33 D34 1 0.04720 0.04591 0.00194 0.00833 0.00027 D35 D36 D37 D38 D39 1 0.00240 0.00878 0.00073 -0.00617 0.00021 D40 D41 D42 1 -0.00784 -0.04598 -0.04478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06428 0.22738 0.00011 -0.20689 2 R2 0.00417 -0.00196 -0.00112 0.00510 3 R3 0.00347 -0.00355 -0.00043 0.00954 4 R4 -0.06390 -0.22780 0.00051 0.01258 5 R5 0.00000 -0.00004 -0.00150 0.01963 6 R6 0.57953 0.57269 -0.00009 0.02067 7 R7 -0.00417 0.00195 -0.00003 0.02229 8 R8 -0.00346 0.00357 0.00018 0.02530 9 R9 -0.06491 -0.22627 0.00039 0.02733 10 R10 -0.00346 0.00355 0.00125 0.02817 11 R11 -0.00417 0.00193 0.00003 0.02862 12 R12 0.06459 0.22671 -0.00019 0.02941 13 R13 0.00000 0.00006 -0.00150 0.04029 14 R14 0.00347 -0.00358 0.00494 0.05059 15 R15 0.00418 -0.00193 -0.00090 0.05346 16 R16 -0.57941 -0.57268 0.00007 0.05645 17 A1 -0.04683 -0.03420 0.00001 0.05990 18 A2 -0.02688 -0.03407 0.00386 0.06463 19 A3 -0.02241 0.00273 0.00053 0.06593 20 A4 -0.00190 -0.00122 -0.00016 0.06863 21 A5 -0.00890 -0.00331 -0.00032 0.07101 22 A6 0.01074 0.00459 -0.00170 0.08666 23 A7 -0.10729 -0.09203 -0.00074 0.10343 24 A8 0.04668 0.03447 0.00003 0.11778 25 A9 0.02543 0.03299 -0.00100 0.13569 26 A10 -0.04663 -0.00255 0.00529 0.13977 27 A11 -0.01059 -0.01838 -0.00308 0.16359 28 A12 0.02182 -0.00324 0.00003 0.29676 29 A13 -0.10844 -0.08917 0.00367 0.33372 30 A14 -0.00996 -0.01905 -0.00055 0.35957 31 A15 -0.04649 -0.00405 -0.00001 0.38047 32 A16 0.02539 0.03198 -0.00002 0.38196 33 A17 0.04871 0.03524 -0.00025 0.38232 34 A18 0.02080 -0.00316 0.00005 0.38463 35 A19 0.00191 0.00153 0.00020 0.38736 36 A20 0.00789 0.00464 -0.00079 0.38763 37 A21 -0.00970 -0.00619 0.00006 0.38903 38 A22 -0.02411 -0.03095 -0.00001 0.38926 39 A23 -0.04875 -0.03560 0.00429 0.41341 40 A24 -0.02040 0.00356 0.00093 0.41784 41 A25 0.10718 0.09045 0.00417 0.45522 42 A26 0.04645 0.00279 -0.00725 0.51628 43 A27 0.01137 0.01982 0.000001000.00000 44 A28 0.10845 0.09053 0.000001000.00000 45 A29 0.00935 0.01784 0.000001000.00000 46 A30 0.04674 0.00368 0.000001000.00000 47 D1 0.16609 0.09743 0.000001000.00000 48 D2 0.16364 0.09613 0.000001000.00000 49 D3 -0.01128 -0.01758 0.000001000.00000 50 D4 -0.01373 -0.01887 0.000001000.00000 51 D5 0.05521 0.04614 0.000001000.00000 52 D6 0.16584 0.09721 0.000001000.00000 53 D7 -0.01209 -0.01857 0.000001000.00000 54 D8 0.05300 0.04557 0.000001000.00000 55 D9 0.16363 0.09663 0.000001000.00000 56 D10 -0.01430 -0.01915 0.000001000.00000 57 D11 -0.00165 -0.00050 0.000001000.00000 58 D12 -0.00216 0.00703 0.000001000.00000 59 D13 0.01040 -0.00110 0.000001000.00000 60 D14 -0.01064 0.00096 0.000001000.00000 61 D15 -0.01115 0.00848 0.000001000.00000 62 D16 0.00141 0.00035 0.000001000.00000 63 D17 0.00046 -0.00749 0.000001000.00000 64 D18 -0.00005 0.00004 0.000001000.00000 65 D19 0.01251 -0.00809 0.000001000.00000 66 D20 -0.05553 -0.04693 0.000001000.00000 67 D21 -0.05316 -0.04522 0.000001000.00000 68 D22 0.01240 0.01755 0.000001000.00000 69 D23 0.01477 0.01926 0.000001000.00000 70 D24 -0.16513 -0.09662 0.000001000.00000 71 D25 -0.16276 -0.09492 0.000001000.00000 72 D26 0.01285 0.01846 0.000001000.00000 73 D27 -0.16510 -0.09614 0.000001000.00000 74 D28 0.01519 0.01965 0.000001000.00000 75 D29 -0.16276 -0.09495 0.000001000.00000 76 D30 0.05602 0.04720 0.000001000.00000 77 D31 0.05357 0.04591 0.000001000.00000 78 D32 0.00106 0.00194 0.000001000.00000 79 D33 -0.00082 0.00833 0.000001000.00000 80 D34 0.01151 0.00027 0.000001000.00000 81 D35 -0.00954 0.00240 0.000001000.00000 82 D36 -0.01142 0.00878 0.000001000.00000 83 D37 0.00090 0.00073 0.000001000.00000 84 D38 0.00177 -0.00617 0.000001000.00000 85 D39 -0.00011 0.00021 0.000001000.00000 86 D40 0.01222 -0.00784 0.000001000.00000 87 D41 -0.05504 -0.04598 0.000001000.00000 88 D42 -0.05270 -0.04478 0.000001000.00000 RFO step: Lambda0=5.491160585D-08 Lambda=-1.68069141D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03099030 RMS(Int)= 0.00074007 Iteration 2 RMS(Cart)= 0.00076417 RMS(Int)= 0.00031449 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00031449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61274 0.00208 0.00000 0.01403 0.01377 2.62651 R2 2.03046 -0.00010 0.00000 0.00024 0.00024 2.03070 R3 2.03253 0.00013 0.00000 -0.00217 -0.00217 2.03036 R4 2.61345 0.00094 0.00000 0.00582 0.00562 2.61907 R5 2.03809 -0.00096 0.00000 0.00313 0.00313 2.04122 R6 3.90440 0.00470 0.00000 -0.00121 -0.00114 3.90326 R7 2.03028 -0.00010 0.00000 0.00026 0.00026 2.03054 R8 2.03246 0.00013 0.00000 -0.00173 -0.00173 2.03073 R9 2.62795 -0.00251 0.00000 -0.01211 -0.01186 2.61609 R10 2.03082 0.00008 0.00000 0.00130 0.00130 2.03212 R11 2.03075 0.00019 0.00000 -0.00030 -0.00030 2.03045 R12 2.62870 -0.00348 0.00000 -0.02074 -0.02051 2.60819 R13 2.04010 -0.00272 0.00000 -0.00214 -0.00214 2.03796 R14 2.03075 0.00014 0.00000 0.00176 0.00176 2.03251 R15 2.03060 0.00018 0.00000 -0.00029 -0.00029 2.03030 R16 3.90449 0.00455 0.00000 -0.00201 -0.00209 3.90240 A1 2.08341 -0.00154 0.00000 -0.01002 -0.00988 2.07353 A2 2.05422 0.00208 0.00000 0.02969 0.03014 2.08436 A3 1.99359 0.00012 0.00000 -0.00168 -0.00274 1.99085 A4 2.12110 -0.00038 0.00000 -0.01943 -0.01976 2.10134 A5 2.04260 -0.00019 0.00000 0.00376 0.00395 2.04655 A6 2.03727 0.00047 0.00000 0.01435 0.01449 2.05175 A7 1.79994 0.00084 0.00000 0.03377 0.03385 1.83379 A8 2.08724 -0.00150 0.00000 -0.00358 -0.00349 2.08375 A9 2.05641 0.00170 0.00000 0.01818 0.01850 2.07491 A10 1.75595 0.00136 0.00000 -0.01630 -0.01644 1.73951 A11 1.65919 -0.00291 0.00000 -0.03887 -0.03908 1.62012 A12 1.99403 0.00017 0.00000 -0.00411 -0.00473 1.98930 A13 1.84482 -0.00143 0.00000 -0.03562 -0.03484 1.80997 A14 1.61886 -0.00009 0.00000 0.02599 0.02596 1.64482 A15 1.75288 0.00135 0.00000 -0.00141 -0.00184 1.75103 A16 2.06447 -0.00054 0.00000 0.00514 0.00532 2.06979 A17 2.07561 0.00091 0.00000 0.00797 0.00758 2.08319 A18 1.99525 -0.00030 0.00000 -0.00585 -0.00587 1.98938 A19 2.07483 0.00496 0.00000 0.05888 0.05908 2.13391 A20 2.05808 -0.00236 0.00000 -0.02321 -0.02417 2.03391 A21 2.05235 -0.00162 0.00000 -0.01217 -0.01294 2.03941 A22 2.06523 -0.00080 0.00000 -0.00534 -0.00494 2.06029 A23 2.07936 0.00091 0.00000 0.01463 0.01426 2.09363 A24 1.99554 -0.00022 0.00000 -0.00790 -0.00799 1.98755 A25 1.80292 0.00095 0.00000 0.03805 0.03803 1.84094 A26 1.76606 0.00103 0.00000 -0.01850 -0.01847 1.74759 A27 1.65745 -0.00316 0.00000 -0.05364 -0.05395 1.60350 A28 1.84147 -0.00142 0.00000 -0.03886 -0.03816 1.80331 A29 1.62211 0.00003 0.00000 0.04002 0.03985 1.66196 A30 1.74445 0.00158 0.00000 -0.00189 -0.00210 1.74235 D1 3.05326 -0.00041 0.00000 -0.04528 -0.04531 3.00795 D2 0.35018 -0.00027 0.00000 -0.04579 -0.04585 0.30433 D3 -0.68500 0.00081 0.00000 -0.01378 -0.01388 -0.69888 D4 2.89511 0.00095 0.00000 -0.01430 -0.01442 2.88069 D5 -1.14233 0.00206 0.00000 0.04982 0.04970 -1.09263 D6 -3.07052 0.00048 0.00000 0.04825 0.04822 -3.02230 D7 0.65602 -0.00029 0.00000 0.03038 0.03048 0.68650 D8 1.56201 0.00176 0.00000 0.04786 0.04771 1.60972 D9 -0.36618 0.00019 0.00000 0.04629 0.04623 -0.31995 D10 -2.92282 -0.00058 0.00000 0.02841 0.02849 -2.89433 D11 0.02102 0.00164 0.00000 0.01317 0.01319 0.03421 D12 2.12273 0.00072 0.00000 0.01997 0.01979 2.14252 D13 -2.14729 0.00058 0.00000 0.01966 0.01948 -2.12781 D14 2.18565 0.00087 0.00000 0.01555 0.01544 2.20108 D15 -1.99583 -0.00005 0.00000 0.02235 0.02204 -1.97379 D16 0.01734 -0.00018 0.00000 0.02204 0.02173 0.03907 D17 -2.07549 0.00058 0.00000 -0.00154 -0.00109 -2.07658 D18 0.02622 -0.00034 0.00000 0.00525 0.00551 0.03173 D19 2.03939 -0.00048 0.00000 0.00494 0.00520 2.04459 D20 1.07245 0.00035 0.00000 0.02754 0.02779 1.10024 D21 -1.59762 -0.00140 0.00000 -0.02185 -0.02163 -1.61926 D22 -0.70781 0.00154 0.00000 0.01589 0.01586 -0.69195 D23 2.90530 -0.00021 0.00000 -0.03350 -0.03356 2.87174 D24 3.02250 0.00152 0.00000 0.00475 0.00490 3.02740 D25 0.35242 -0.00023 0.00000 -0.04463 -0.04452 0.30790 D26 0.67941 -0.00108 0.00000 0.00135 0.00125 0.68066 D27 -3.04207 -0.00138 0.00000 0.00128 0.00103 -3.04104 D28 -2.93216 0.00046 0.00000 0.04753 0.04789 -2.88427 D29 -0.37045 0.00016 0.00000 0.04747 0.04767 -0.32278 D30 1.11226 -0.00162 0.00000 -0.04405 -0.04393 1.06832 D31 -1.59082 -0.00149 0.00000 -0.04457 -0.04447 -1.63529 D32 0.04141 -0.00200 0.00000 -0.01942 -0.01942 0.02199 D33 -2.06151 -0.00084 0.00000 -0.01918 -0.01881 -2.08033 D34 2.20866 -0.00084 0.00000 -0.01956 -0.01930 2.18937 D35 -2.12436 -0.00111 0.00000 -0.01578 -0.01562 -2.13999 D36 2.05590 0.00005 0.00000 -0.01555 -0.01502 2.04088 D37 0.04289 0.00004 0.00000 -0.01593 -0.01550 0.02739 D38 2.13575 -0.00061 0.00000 0.00358 0.00285 2.13859 D39 0.03283 0.00055 0.00000 0.00381 0.00345 0.03628 D40 -1.98018 0.00055 0.00000 0.00343 0.00297 -1.97722 D41 -1.10302 0.00007 0.00000 -0.02098 -0.02140 -1.12443 D42 1.56859 0.00161 0.00000 0.02521 0.02524 1.59383 Item Value Threshold Converged? Maximum Force 0.004961 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.135258 0.001800 NO RMS Displacement 0.031013 0.001200 NO Predicted change in Energy=-8.822865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072737 -0.546937 0.190541 2 6 0 0.095113 0.347823 1.240791 3 6 0 1.190499 0.242695 2.083371 4 6 0 0.990761 -1.599228 2.996489 5 6 0 -0.151920 -2.128260 2.421255 6 6 0 -0.236266 -2.407169 1.072170 7 1 0 -0.989559 -0.521930 -0.369441 8 1 0 -0.792184 0.823881 1.631733 9 1 0 -1.079965 -1.949096 2.940548 10 1 0 0.629043 -2.822112 0.586487 11 1 0 -1.169374 -2.729629 0.648324 12 1 0 0.782426 -0.854689 -0.382487 13 1 0 1.248459 0.870193 2.953699 14 1 0 2.146536 -0.010077 1.662771 15 1 0 1.948134 -1.957653 2.662798 16 1 0 0.971465 -1.301427 4.028682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389890 0.000000 3 C 2.408752 1.385952 0.000000 4 C 3.179888 2.770500 2.065517 0.000000 5 C 2.735495 2.754180 2.745484 1.384373 0.000000 6 C 2.065060 2.779969 3.174896 2.421027 1.380194 7 H 1.074602 2.127401 3.369509 4.051139 3.327149 8 H 2.115131 1.080167 2.114896 3.303469 3.122246 9 H 3.247014 3.089632 3.270123 2.100820 1.078440 10 H 2.413646 3.280500 3.456723 2.726609 2.111328 11 H 2.485221 3.379447 4.057471 3.384948 2.130761 12 H 1.074419 2.133885 2.729694 3.466298 3.218066 13 H 3.374738 2.130054 1.074516 2.483199 3.351907 14 H 2.716772 2.124734 1.074619 2.374873 3.216348 15 H 3.490858 3.281922 2.398182 1.075352 2.120773 16 H 4.048573 3.355646 2.493296 1.074467 2.128255 6 7 8 9 10 6 C 0.000000 7 H 2.489943 0.000000 8 H 3.325934 2.419682 0.000000 9 H 2.100594 3.605691 3.079808 0.000000 10 H 1.075558 2.970607 4.050393 3.037181 0.000000 11 H 1.074391 2.437645 3.706319 2.423121 1.801855 12 H 2.358803 1.803005 3.058443 3.963431 2.198451 13 H 4.060254 4.241461 2.431864 3.656518 4.429502 14 H 3.431123 3.771866 3.054917 3.975276 3.371752 15 H 2.739301 4.459352 4.038486 3.040823 2.607366 16 H 3.379681 4.878189 3.656878 2.410783 3.778683 11 12 13 14 15 11 H 0.000000 12 H 2.896117 0.000000 13 H 4.911150 3.784513 0.000000 14 H 4.406850 2.599470 1.802197 0.000000 15 H 3.791162 3.442261 2.927607 2.198288 0.000000 16 H 4.248503 4.437761 2.438904 2.940394 1.802819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004095 -1.225140 0.171786 2 6 0 1.393051 -0.019650 -0.400315 3 6 0 1.049704 1.183051 0.196752 4 6 0 -1.014886 1.231529 0.158313 5 6 0 -1.360828 0.019004 -0.413175 6 6 0 -1.060617 -1.188938 0.183218 7 1 0 1.174142 -2.135583 -0.373143 8 1 0 1.578959 -0.014203 -1.464350 9 1 0 -1.500678 0.012835 -1.482491 10 1 0 -1.153910 -1.262151 1.252218 11 1 0 -1.263050 -2.108075 -0.334975 12 1 0 1.043136 -1.339673 1.239369 13 1 0 1.261351 2.104566 -0.313738 14 1 0 1.084550 1.259308 1.268095 15 1 0 -1.111621 1.344712 1.223307 16 1 0 -1.175994 2.139129 -0.393762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5287330 3.9186253 2.4379085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4018523477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.601263530 A.U. after 13 cycles Convg = 0.4284D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001198051 0.006091199 -0.001443963 2 6 -0.000335689 -0.004533622 -0.001457731 3 6 0.000552520 0.005717291 -0.000477785 4 6 0.000398864 -0.005412738 0.000503520 5 6 -0.005034900 -0.000317972 0.007300251 6 6 0.001637854 -0.005486681 -0.000045204 7 1 0.000660953 0.001648424 -0.001267693 8 1 0.002450702 -0.001257642 -0.000824805 9 1 0.000491072 0.000302046 -0.000750389 10 1 0.000567254 0.002579773 -0.001568373 11 1 -0.000384527 -0.001258118 0.002142842 12 1 0.001064816 0.001057041 0.000910959 13 1 0.000156161 0.001922497 -0.001252047 14 1 -0.000411160 -0.000779436 -0.000815276 15 1 0.000192878 0.001578398 -0.001353459 16 1 -0.000808745 -0.001850461 0.000399153 ------------------------------------------------------------------- Cartesian Forces: Max 0.007300251 RMS 0.002440847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006064360 RMS 0.001518052 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.20684 0.00678 0.00939 0.01311 0.01946 Eigenvalues --- 0.02065 0.02230 0.02590 0.02736 0.02837 Eigenvalues --- 0.02934 0.02948 0.03969 0.05344 0.05543 Eigenvalues --- 0.05652 0.06008 0.06595 0.06848 0.06875 Eigenvalues --- 0.07321 0.08733 0.10376 0.11934 0.13588 Eigenvalues --- 0.15109 0.16976 0.29699 0.33345 0.35970 Eigenvalues --- 0.38048 0.38196 0.38232 0.38466 0.38738 Eigenvalues --- 0.38769 0.38903 0.38926 0.41550 0.41906 Eigenvalues --- 0.45537 0.520341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22763 -0.00197 -0.00354 -0.22796 -0.00003 R6 R7 R8 R9 R10 1 0.57309 0.00196 0.00357 -0.22613 0.00354 R11 R12 R13 R14 R15 1 0.00193 0.22647 0.00006 -0.00358 -0.00192 R16 A1 A2 A3 A4 1 -0.57305 -0.03416 -0.03172 0.00434 -0.00052 A5 A6 A7 A8 A9 1 -0.00293 0.00358 -0.09313 0.03453 0.03166 A10 A11 A12 A13 A14 1 -0.00328 -0.01598 -0.00430 -0.08858 -0.01814 A15 A16 A17 A18 A19 1 -0.00438 0.03210 0.03374 -0.00356 0.00083 A20 A21 A22 A23 A24 1 0.00556 -0.00648 -0.03207 -0.03401 0.00358 A25 A26 A27 A28 A29 1 0.09151 0.00369 0.01693 0.08978 0.01745 A30 D1 D2 D3 D4 1 0.00381 0.09711 0.09589 -0.01955 -0.02077 D5 D6 D7 D8 D9 1 0.04445 0.09676 -0.02024 0.04409 0.09640 D10 D11 D12 D13 D14 1 -0.02060 0.00005 0.00744 -0.00125 0.00062 D15 D16 D17 D18 D19 1 0.00801 -0.00068 -0.00759 -0.00019 -0.00889 D20 D21 D22 D23 D24 1 -0.04614 -0.04442 0.01798 0.01970 -0.09693 D25 D26 D27 D28 D29 1 -0.09521 0.01847 -0.09647 0.01947 -0.09547 D30 D31 D32 D33 D34 1 0.04616 0.04494 0.00236 0.00848 -0.00002 D35 D36 D37 D38 D39 1 0.00198 0.00811 -0.00039 -0.00649 -0.00036 D40 D41 D42 1 -0.00886 -0.04470 -0.04370 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06492 0.22763 -0.00001 -0.20684 2 R2 0.00417 -0.00197 0.00114 0.00678 3 R3 0.00347 -0.00354 -0.00010 0.00939 4 R4 -0.06451 -0.22796 0.00067 0.01311 5 R5 0.00000 -0.00003 -0.00012 0.01946 6 R6 0.58005 0.57309 -0.00011 0.02065 7 R7 -0.00417 0.00196 0.00000 0.02230 8 R8 -0.00346 0.00357 0.00073 0.02590 9 R9 -0.06411 -0.22613 0.00025 0.02736 10 R10 -0.00346 0.00354 0.00015 0.02837 11 R11 -0.00417 0.00193 -0.00019 0.02934 12 R12 0.06366 0.22647 -0.00087 0.02948 13 R13 0.00000 0.00006 -0.00096 0.03969 14 R14 0.00346 -0.00358 -0.00018 0.05344 15 R15 0.00418 -0.00192 0.00178 0.05543 16 R16 -0.58000 -0.57305 -0.00004 0.05652 17 A1 -0.04743 -0.03416 0.00044 0.06008 18 A2 -0.02357 -0.03172 0.00028 0.06595 19 A3 -0.01913 0.00434 -0.00172 0.06848 20 A4 -0.00112 -0.00052 -0.00029 0.06875 21 A5 -0.00812 -0.00293 -0.00269 0.07321 22 A6 0.00922 0.00358 -0.00218 0.08733 23 A7 -0.10874 -0.09313 -0.00019 0.10376 24 A8 0.04748 0.03453 -0.00001 0.11934 25 A9 0.02348 0.03166 0.00015 0.13588 26 A10 -0.04726 -0.00328 0.00459 0.15109 27 A11 -0.00743 -0.01598 -0.00708 0.16976 28 A12 0.01949 -0.00430 0.00021 0.29699 29 A13 -0.10748 -0.08858 0.00335 0.33345 30 A14 -0.00930 -0.01814 0.00098 0.35970 31 A15 -0.04703 -0.00438 -0.00010 0.38048 32 A16 0.02588 0.03210 0.00002 0.38196 33 A17 0.04555 0.03374 -0.00019 0.38232 34 A18 0.02085 -0.00356 0.00043 0.38466 35 A19 0.00112 0.00083 -0.00029 0.38738 36 A20 0.00901 0.00556 0.00058 0.38769 37 A21 -0.01010 -0.00648 0.00006 0.38903 38 A22 -0.02583 -0.03207 -0.00002 0.38926 39 A23 -0.04556 -0.03401 -0.00277 0.41550 40 A24 -0.02120 0.00358 -0.00321 0.41906 41 A25 0.10857 0.09151 0.00385 0.45537 42 A26 0.04739 0.00369 -0.00795 0.52034 43 A27 0.00756 0.01693 0.000001000.00000 44 A28 0.10756 0.08978 0.000001000.00000 45 A29 0.00922 0.01745 0.000001000.00000 46 A30 0.04685 0.00381 0.000001000.00000 47 D1 0.16506 0.09711 0.000001000.00000 48 D2 0.16287 0.09589 0.000001000.00000 49 D3 -0.01391 -0.01955 0.000001000.00000 50 D4 -0.01611 -0.02077 0.000001000.00000 51 D5 0.05321 0.04445 0.000001000.00000 52 D6 0.16506 0.09676 0.000001000.00000 53 D7 -0.01406 -0.02024 0.000001000.00000 54 D8 0.05119 0.04409 0.000001000.00000 55 D9 0.16304 0.09640 0.000001000.00000 56 D10 -0.01609 -0.02060 0.000001000.00000 57 D11 -0.00088 0.00005 0.000001000.00000 58 D12 -0.00153 0.00744 0.000001000.00000 59 D13 0.00984 -0.00125 0.000001000.00000 60 D14 -0.01144 0.00062 0.000001000.00000 61 D15 -0.01209 0.00801 0.000001000.00000 62 D16 -0.00072 -0.00068 0.000001000.00000 63 D17 0.00063 -0.00759 0.000001000.00000 64 D18 -0.00002 -0.00019 0.000001000.00000 65 D19 0.01135 -0.00889 0.000001000.00000 66 D20 -0.05479 -0.04614 0.000001000.00000 67 D21 -0.05256 -0.04442 0.000001000.00000 68 D22 0.01265 0.01798 0.000001000.00000 69 D23 0.01488 0.01970 0.000001000.00000 70 D24 -0.16597 -0.09693 0.000001000.00000 71 D25 -0.16375 -0.09521 0.000001000.00000 72 D26 0.01272 0.01847 0.000001000.00000 73 D27 -0.16602 -0.09647 0.000001000.00000 74 D28 0.01482 0.01947 0.000001000.00000 75 D29 -0.16393 -0.09547 0.000001000.00000 76 D30 0.05438 0.04616 0.000001000.00000 77 D31 0.05219 0.04494 0.000001000.00000 78 D32 0.00170 0.00236 0.000001000.00000 79 D33 -0.00042 0.00848 0.000001000.00000 80 D34 0.01068 -0.00002 0.000001000.00000 81 D35 -0.01056 0.00198 0.000001000.00000 82 D36 -0.01268 0.00811 0.000001000.00000 83 D37 -0.00158 -0.00039 0.000001000.00000 84 D38 0.00177 -0.00649 0.000001000.00000 85 D39 -0.00035 -0.00036 0.000001000.00000 86 D40 0.01076 -0.00886 0.000001000.00000 87 D41 -0.05369 -0.04470 0.000001000.00000 88 D42 -0.05159 -0.04370 0.000001000.00000 RFO step: Lambda0=7.352975173D-10 Lambda=-1.19153520D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01898554 RMS(Int)= 0.00022532 Iteration 2 RMS(Cart)= 0.00025713 RMS(Int)= 0.00006939 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62651 -0.00375 0.00000 -0.00737 -0.00735 2.61916 R2 2.03070 0.00014 0.00000 -0.00048 -0.00048 2.03022 R3 2.03036 0.00006 0.00000 0.00070 0.00070 2.03106 R4 2.61907 -0.00101 0.00000 -0.00188 -0.00189 2.61718 R5 2.04122 -0.00287 0.00000 -0.00241 -0.00241 2.03881 R6 3.90326 0.00592 0.00000 0.02819 0.02820 3.93147 R7 2.03054 0.00012 0.00000 -0.00042 -0.00042 2.03012 R8 2.03073 0.00014 0.00000 0.00045 0.00045 2.03118 R9 2.61609 -0.00045 0.00000 0.00114 0.00116 2.61725 R10 2.03212 0.00007 0.00000 -0.00082 -0.00082 2.03130 R11 2.03045 -0.00011 0.00000 -0.00031 -0.00031 2.03014 R12 2.60819 0.00263 0.00000 0.00720 0.00717 2.61536 R13 2.03796 -0.00073 0.00000 0.00054 0.00054 2.03850 R14 2.03251 0.00017 0.00000 -0.00108 -0.00108 2.03143 R15 2.03030 -0.00013 0.00000 -0.00027 -0.00027 2.03004 R16 3.90240 0.00606 0.00000 0.02864 0.02862 3.93102 A1 2.07353 0.00028 0.00000 0.00847 0.00852 2.08205 A2 2.08436 -0.00139 0.00000 -0.01053 -0.01051 2.07385 A3 1.99085 0.00028 0.00000 0.00439 0.00432 1.99517 A4 2.10134 0.00109 0.00000 0.00255 0.00228 2.10361 A5 2.04655 0.00004 0.00000 -0.00092 -0.00077 2.04578 A6 2.05175 -0.00071 0.00000 -0.00204 -0.00193 2.04982 A7 1.83379 -0.00013 0.00000 -0.01696 -0.01708 1.81671 A8 2.08375 0.00014 0.00000 0.00266 0.00278 2.08653 A9 2.07491 -0.00118 0.00000 -0.00572 -0.00579 2.06912 A10 1.73951 0.00131 0.00000 0.00663 0.00663 1.74614 A11 1.62012 0.00004 0.00000 0.00605 0.00606 1.62617 A12 1.98930 0.00039 0.00000 0.00610 0.00606 1.99536 A13 1.80997 0.00127 0.00000 0.00360 0.00354 1.81351 A14 1.64482 -0.00264 0.00000 -0.02228 -0.02229 1.62253 A15 1.75103 0.00180 0.00000 0.00136 0.00142 1.75246 A16 2.06979 0.00109 0.00000 0.00308 0.00311 2.07290 A17 2.08319 -0.00188 0.00000 0.00067 0.00057 2.08376 A18 1.98938 0.00055 0.00000 0.00543 0.00536 1.99475 A19 2.13391 -0.00326 0.00000 -0.02513 -0.02502 2.10889 A20 2.03391 0.00190 0.00000 0.00992 0.00978 2.04369 A21 2.03941 0.00112 0.00000 0.00858 0.00844 2.04785 A22 2.06029 0.00130 0.00000 0.00767 0.00771 2.06800 A23 2.09363 -0.00201 0.00000 -0.00499 -0.00506 2.08856 A24 1.98755 0.00066 0.00000 0.00744 0.00735 1.99490 A25 1.84094 -0.00062 0.00000 -0.02233 -0.02241 1.81853 A26 1.74759 0.00164 0.00000 0.00431 0.00439 1.75198 A27 1.60350 0.00055 0.00000 0.01499 0.01487 1.61837 A28 1.80331 0.00167 0.00000 0.00867 0.00856 1.81187 A29 1.66196 -0.00313 0.00000 -0.03185 -0.03180 1.63016 A30 1.74235 0.00149 0.00000 0.00389 0.00398 1.74633 D1 3.00795 0.00175 0.00000 0.02952 0.02948 3.03743 D2 0.30433 0.00089 0.00000 0.03106 0.03104 0.33537 D3 -0.69888 0.00026 0.00000 0.03541 0.03535 -0.66353 D4 2.88069 -0.00060 0.00000 0.03695 0.03691 2.91760 D5 -1.09263 -0.00054 0.00000 -0.03320 -0.03327 -1.12589 D6 -3.02230 -0.00216 0.00000 -0.03091 -0.03093 -3.05323 D7 0.68650 -0.00104 0.00000 -0.03866 -0.03867 0.64783 D8 1.60972 0.00051 0.00000 -0.03447 -0.03454 1.57518 D9 -0.31995 -0.00112 0.00000 -0.03219 -0.03221 -0.35215 D10 -2.89433 0.00001 0.00000 -0.03993 -0.03995 -2.93428 D11 0.03421 -0.00160 0.00000 -0.00990 -0.01005 0.02415 D12 2.14252 -0.00102 0.00000 -0.01313 -0.01321 2.12931 D13 -2.12781 -0.00077 0.00000 -0.01258 -0.01264 -2.14045 D14 2.20108 -0.00092 0.00000 -0.01062 -0.01073 2.19036 D15 -1.97379 -0.00033 0.00000 -0.01385 -0.01388 -1.98767 D16 0.03907 -0.00009 0.00000 -0.01330 -0.01332 0.02576 D17 -2.07658 -0.00033 0.00000 -0.00221 -0.00228 -2.07886 D18 0.03173 0.00025 0.00000 -0.00544 -0.00543 0.02629 D19 2.04459 0.00049 0.00000 -0.00489 -0.00487 2.03972 D20 1.10024 -0.00165 0.00000 0.00863 0.00856 1.10880 D21 -1.61926 -0.00134 0.00000 0.02356 0.02353 -1.59573 D22 -0.69195 0.00032 0.00000 0.03197 0.03195 -0.66000 D23 2.87174 0.00063 0.00000 0.04690 0.04692 2.91866 D24 3.02740 0.00057 0.00000 0.01312 0.01305 3.04045 D25 0.30790 0.00089 0.00000 0.02805 0.02802 0.33592 D26 0.68066 -0.00111 0.00000 -0.03653 -0.03655 0.64411 D27 -3.04104 -0.00096 0.00000 -0.01525 -0.01517 -3.05621 D28 -2.88427 -0.00125 0.00000 -0.05123 -0.05127 -2.93555 D29 -0.32278 -0.00110 0.00000 -0.02995 -0.02990 -0.35268 D30 1.06832 -0.00002 0.00000 0.03537 0.03538 1.10370 D31 -1.63529 -0.00088 0.00000 0.03692 0.03694 -1.59836 D32 0.02199 0.00137 0.00000 -0.00008 0.00004 0.02203 D33 -2.08033 0.00062 0.00000 0.00016 0.00026 -2.08006 D34 2.18937 0.00040 0.00000 -0.00074 -0.00065 2.18871 D35 -2.13999 0.00056 0.00000 -0.00250 -0.00246 -2.14244 D36 2.04088 -0.00020 0.00000 -0.00227 -0.00223 2.03865 D37 0.02739 -0.00042 0.00000 -0.00316 -0.00315 0.02424 D38 2.13859 -0.00004 0.00000 -0.01068 -0.01070 2.12789 D39 0.03628 -0.00079 0.00000 -0.01044 -0.01048 0.02579 D40 -1.97722 -0.00102 0.00000 -0.01134 -0.01140 -1.98862 D41 -1.12443 0.00113 0.00000 -0.00665 -0.00661 -1.13103 D42 1.59383 0.00099 0.00000 -0.02135 -0.02134 1.57249 Item Value Threshold Converged? Maximum Force 0.006064 0.000450 NO RMS Force 0.001518 0.000300 NO Maximum Displacement 0.084001 0.001800 NO RMS Displacement 0.018999 0.001200 NO Predicted change in Energy=-6.154328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064518 -0.541433 0.183049 2 6 0 0.089983 0.335529 1.245151 3 6 0 1.193699 0.245586 2.076905 4 6 0 0.984307 -1.608248 2.997607 5 6 0 -0.170497 -2.129286 2.438019 6 6 0 -0.239303 -2.408167 1.084167 7 1 0 -0.972632 -0.517551 -0.390516 8 1 0 -0.804937 0.779430 1.652678 9 1 0 -1.098443 -1.928697 2.950200 10 1 0 0.635766 -2.796993 0.595640 11 1 0 -1.167798 -2.737168 0.655602 12 1 0 0.804648 -0.835919 -0.376413 13 1 0 1.257752 0.878577 2.942543 14 1 0 2.143749 -0.009966 1.643991 15 1 0 1.935807 -1.956403 2.638595 16 1 0 0.982848 -1.312905 4.030513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385999 0.000000 3 C 2.406076 1.384952 0.000000 4 C 3.187454 2.765716 2.080442 0.000000 5 C 2.759963 2.750653 2.762508 1.384987 0.000000 6 C 2.080206 2.768070 3.175127 2.407975 1.383989 7 H 1.074345 2.128921 3.370984 4.061848 3.352868 8 H 2.110144 1.078892 2.111754 3.272802 3.078945 9 H 3.263529 3.073477 3.277814 2.107791 1.078726 10 H 2.397536 3.245372 3.429683 2.702599 2.119022 11 H 2.502355 3.372098 4.061231 3.375056 2.130996 12 H 1.074788 2.124266 2.709203 3.465945 3.247265 13 H 3.373371 2.130663 1.074295 2.502420 3.367741 14 H 2.700603 2.120470 1.074857 2.393969 3.236932 15 H 3.468882 3.256025 2.390601 1.074920 2.122883 16 H 4.061419 3.357497 2.507975 1.074303 2.129018 6 7 8 9 10 6 C 0.000000 7 H 2.507367 0.000000 8 H 3.286932 2.425886 0.000000 9 H 2.109524 3.628711 3.017226 0.000000 10 H 1.074984 2.958936 3.997969 3.050471 0.000000 11 H 1.074250 2.461535 3.673185 2.433847 1.805552 12 H 2.386439 1.805624 3.052430 3.985256 2.195272 13 H 4.061702 4.246536 2.434803 3.665037 4.405070 14 H 3.426910 3.756154 3.052535 3.987420 3.337750 15 H 2.711354 4.439012 3.996059 3.050334 2.563272 16 H 3.372567 4.899183 3.637051 2.424469 3.757837 11 12 13 14 15 11 H 0.000000 12 H 2.927515 0.000000 13 H 4.918029 3.763013 0.000000 14 H 4.402373 2.560746 1.805751 0.000000 15 H 3.764867 3.409586 2.930743 2.195699 0.000000 16 H 4.247803 4.436245 2.462082 2.956489 1.805451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064406 1.184774 0.171229 2 6 0 -1.377441 -0.030915 -0.416228 3 6 0 -1.013499 -1.220672 0.192143 4 6 0 1.066523 -1.185670 0.169235 5 6 0 1.372520 0.030793 -0.417939 6 6 0 1.015388 1.221672 0.190081 7 1 0 -1.269340 2.094572 -0.362144 8 1 0 -1.514207 -0.041098 -1.486368 9 1 0 1.501908 0.040722 -1.488831 10 1 0 1.068315 1.286232 1.261819 11 1 0 1.191136 2.151703 -0.318021 12 1 0 -1.126823 1.274940 1.240408 13 1 0 -1.190868 -2.150977 -0.314989 14 1 0 -1.060116 -1.284828 1.264070 15 1 0 1.135412 -1.276053 1.238131 16 1 0 1.270067 -2.095105 -0.365202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409364 3.8918420 2.4392399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2932860403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.601954622 A.U. after 14 cycles Convg = 0.8794D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000931210 0.004324899 -0.001286264 2 6 0.000436007 -0.002743444 -0.000071323 3 6 -0.000663106 0.004871113 -0.000903464 4 6 -0.001033772 -0.003262625 0.002091704 5 6 0.000349360 0.001314225 0.000169967 6 6 -0.001403152 -0.003663043 0.001780026 7 1 0.000319465 0.001068194 -0.000582582 8 1 0.001985039 0.000597116 -0.001184034 9 1 0.001236071 -0.001787647 -0.000435371 10 1 0.000128568 0.000404142 -0.000019067 11 1 -0.000104779 -0.000905307 0.000863073 12 1 0.000263986 0.000176336 0.000456552 13 1 0.000014947 0.001003046 -0.000666863 14 1 -0.000168963 -0.000296313 -0.000131787 15 1 -0.000246186 0.000053538 -0.000448050 16 1 -0.000182274 -0.001154229 0.000367483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004871113 RMS 0.001500434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005042318 RMS 0.001005200 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- -0.20696 0.00739 0.01157 0.01553 0.01719 Eigenvalues --- 0.02060 0.02233 0.02659 0.02746 0.02812 Eigenvalues --- 0.02935 0.03009 0.04280 0.05340 0.05483 Eigenvalues --- 0.05656 0.06044 0.06586 0.06702 0.06884 Eigenvalues --- 0.07480 0.08561 0.10446 0.11869 0.13595 Eigenvalues --- 0.15181 0.17433 0.29716 0.32539 0.35975 Eigenvalues --- 0.38048 0.38196 0.38233 0.38473 0.38740 Eigenvalues --- 0.38770 0.38904 0.38926 0.41533 0.42027 Eigenvalues --- 0.44675 0.501111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22754 -0.00197 -0.00355 -0.22799 0.00001 R6 R7 R8 R9 R10 1 0.57233 0.00195 0.00357 -0.22632 0.00355 R11 R12 R13 R14 R15 1 0.00192 0.22674 0.00007 -0.00359 -0.00193 R16 A1 A2 A3 A4 1 -0.57222 -0.03355 -0.03163 0.00428 -0.00058 A5 A6 A7 A8 A9 1 -0.00337 0.00408 -0.09315 0.03413 0.03146 A10 A11 A12 A13 A14 1 -0.00231 -0.01724 -0.00429 -0.08921 -0.01839 A15 A16 A17 A18 A19 1 -0.00363 0.03055 0.03393 -0.00413 0.00104 A20 A21 A22 A23 A24 1 0.00539 -0.00647 -0.03017 -0.03423 0.00420 A25 A26 A27 A28 A29 1 0.09126 0.00249 0.01826 0.09047 0.01749 A30 D1 D2 D3 D4 1 0.00301 0.09787 0.09654 -0.01860 -0.01993 D5 D6 D7 D8 D9 1 0.04592 0.09751 -0.01969 0.04544 0.09703 D10 D11 D12 D13 D14 1 -0.02017 -0.00004 0.00776 -0.00119 0.00076 D15 D16 D17 D18 D19 1 0.00856 -0.00039 -0.00782 -0.00001 -0.00896 D20 D21 D22 D23 D24 1 -0.04694 -0.04528 0.01838 0.02004 -0.09730 D25 D26 D27 D28 D29 1 -0.09564 0.01857 -0.09683 0.01977 -0.09563 D30 D31 D32 D33 D34 1 0.04746 0.04614 0.00188 0.00871 0.00002 D35 D36 D37 D38 D39 1 0.00208 0.00891 0.00022 -0.00677 0.00006 D40 D41 D42 1 -0.00863 -0.04609 -0.04489 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.22754 0.00001 -0.20696 2 R2 0.00417 -0.00197 -0.00114 0.00739 3 R3 0.00346 -0.00355 0.00052 0.01157 4 R4 -0.06443 -0.22799 0.00118 0.01553 5 R5 0.00000 0.00001 -0.00052 0.01719 6 R6 0.57940 0.57233 -0.00016 0.02060 7 R7 -0.00417 0.00195 -0.00002 0.02233 8 R8 -0.00346 0.00357 0.00022 0.02659 9 R9 -0.06451 -0.22632 0.00005 0.02746 10 R10 -0.00346 0.00355 0.00023 0.02812 11 R11 -0.00417 0.00192 0.00004 0.02935 12 R12 0.06433 0.22674 0.00008 0.03009 13 R13 0.00000 0.00007 -0.00061 0.04280 14 R14 0.00346 -0.00359 0.00029 0.05340 15 R15 0.00417 -0.00193 0.00046 0.05483 16 R16 -0.57936 -0.57222 0.00002 0.05656 17 A1 -0.04614 -0.03355 -0.00003 0.06044 18 A2 -0.02363 -0.03163 0.00051 0.06586 19 A3 -0.01962 0.00428 0.00075 0.06702 20 A4 -0.00132 -0.00058 -0.00004 0.06884 21 A5 -0.00873 -0.00337 -0.00033 0.07480 22 A6 0.00998 0.00408 -0.00097 0.08561 23 A7 -0.10816 -0.09315 0.00036 0.10446 24 A8 0.04649 0.03413 -0.00001 0.11869 25 A9 0.02324 0.03146 0.00019 0.13595 26 A10 -0.04638 -0.00231 -0.00048 0.15181 27 A11 -0.00914 -0.01724 -0.00205 0.17433 28 A12 0.01974 -0.00429 0.00000 0.29716 29 A13 -0.10772 -0.08921 0.00419 0.32539 30 A14 -0.00953 -0.01839 0.00011 0.35975 31 A15 -0.04633 -0.00363 -0.00004 0.38048 32 A16 0.02374 0.03055 0.00000 0.38196 33 A17 0.04579 0.03393 0.00000 0.38233 34 A18 0.01972 -0.00413 -0.00016 0.38473 35 A19 0.00132 0.00104 0.00000 0.38740 36 A20 0.00884 0.00539 0.00002 0.38770 37 A21 -0.01010 -0.00647 -0.00011 0.38904 38 A22 -0.02334 -0.03017 0.00000 0.38926 39 A23 -0.04611 -0.03423 0.00045 0.41533 40 A24 -0.01982 0.00420 0.00000 0.42027 41 A25 0.10787 0.09126 -0.00482 0.44675 42 A26 0.04640 0.00249 -0.00611 0.50111 43 A27 0.00938 0.01826 0.000001000.00000 44 A28 0.10796 0.09047 0.000001000.00000 45 A29 0.00934 0.01749 0.000001000.00000 46 A30 0.04629 0.00301 0.000001000.00000 47 D1 0.16609 0.09787 0.000001000.00000 48 D2 0.16378 0.09654 0.000001000.00000 49 D3 -0.01295 -0.01860 0.000001000.00000 50 D4 -0.01526 -0.01993 0.000001000.00000 51 D5 0.05489 0.04592 0.000001000.00000 52 D6 0.16593 0.09751 0.000001000.00000 53 D7 -0.01317 -0.01969 0.000001000.00000 54 D8 0.05264 0.04544 0.000001000.00000 55 D9 0.16369 0.09703 0.000001000.00000 56 D10 -0.01541 -0.02017 0.000001000.00000 57 D11 -0.00098 -0.00004 0.000001000.00000 58 D12 -0.00133 0.00776 0.000001000.00000 59 D13 0.01006 -0.00119 0.000001000.00000 60 D14 -0.01100 0.00076 0.000001000.00000 61 D15 -0.01135 0.00856 0.000001000.00000 62 D16 0.00004 -0.00039 0.000001000.00000 63 D17 0.00047 -0.00782 0.000001000.00000 64 D18 0.00012 -0.00001 0.000001000.00000 65 D19 0.01151 -0.00896 0.000001000.00000 66 D20 -0.05557 -0.04694 0.000001000.00000 67 D21 -0.05329 -0.04528 0.000001000.00000 68 D22 0.01289 0.01838 0.000001000.00000 69 D23 0.01517 0.02004 0.000001000.00000 70 D24 -0.16622 -0.09730 0.000001000.00000 71 D25 -0.16393 -0.09564 0.000001000.00000 72 D26 0.01302 0.01857 0.000001000.00000 73 D27 -0.16615 -0.09683 0.000001000.00000 74 D28 0.01530 0.01977 0.000001000.00000 75 D29 -0.16387 -0.09563 0.000001000.00000 76 D30 0.05557 0.04746 0.000001000.00000 77 D31 0.05326 0.04614 0.000001000.00000 78 D32 0.00106 0.00188 0.000001000.00000 79 D33 -0.00042 0.00871 0.000001000.00000 80 D34 0.01088 0.00002 0.000001000.00000 81 D35 -0.01017 0.00208 0.000001000.00000 82 D36 -0.01166 0.00891 0.000001000.00000 83 D37 -0.00036 0.00022 0.000001000.00000 84 D38 0.00138 -0.00677 0.000001000.00000 85 D39 -0.00010 0.00006 0.000001000.00000 86 D40 0.01120 -0.00863 0.000001000.00000 87 D41 -0.05498 -0.04609 0.000001000.00000 88 D42 -0.05270 -0.04489 0.000001000.00000 RFO step: Lambda0=3.931310971D-10 Lambda=-5.40537493D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01760572 RMS(Int)= 0.00019007 Iteration 2 RMS(Cart)= 0.00020478 RMS(Int)= 0.00007144 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61916 -0.00122 0.00000 -0.00621 -0.00621 2.61295 R2 2.03022 0.00006 0.00000 -0.00097 -0.00097 2.02925 R3 2.03106 -0.00007 0.00000 -0.00061 -0.00061 2.03044 R4 2.61718 -0.00096 0.00000 -0.00334 -0.00341 2.61377 R5 2.03881 -0.00185 0.00000 -0.00141 -0.00141 2.03740 R6 3.93147 0.00504 0.00000 0.06227 0.06226 3.99373 R7 2.03012 0.00005 0.00000 -0.00058 -0.00058 2.02955 R8 2.03118 -0.00003 0.00000 -0.00104 -0.00104 2.03015 R9 2.61725 -0.00069 0.00000 -0.00552 -0.00545 2.61179 R10 2.03130 -0.00009 0.00000 -0.00088 -0.00088 2.03043 R11 2.03014 0.00004 0.00000 -0.00086 -0.00086 2.02927 R12 2.61536 -0.00040 0.00000 -0.00245 -0.00245 2.61291 R13 2.03850 -0.00160 0.00000 -0.00190 -0.00190 2.03660 R14 2.03143 -0.00003 0.00000 -0.00130 -0.00130 2.03012 R15 2.03004 0.00002 0.00000 -0.00046 -0.00046 2.02958 R16 3.93102 0.00504 0.00000 0.06258 0.06259 3.99361 A1 2.08205 -0.00023 0.00000 0.01415 0.01400 2.09605 A2 2.07385 -0.00033 0.00000 -0.00600 -0.00601 2.06785 A3 1.99517 0.00015 0.00000 0.00385 0.00378 1.99895 A4 2.10361 0.00145 0.00000 -0.00126 -0.00134 2.10227 A5 2.04578 -0.00031 0.00000 0.00522 0.00517 2.05094 A6 2.04982 -0.00086 0.00000 0.00413 0.00405 2.05387 A7 1.81671 -0.00006 0.00000 -0.00536 -0.00556 1.81115 A8 2.08653 -0.00024 0.00000 0.00633 0.00629 2.09282 A9 2.06912 -0.00023 0.00000 0.00175 0.00167 2.07079 A10 1.74614 0.00137 0.00000 -0.00799 -0.00789 1.73825 A11 1.62617 -0.00072 0.00000 -0.00933 -0.00926 1.61691 A12 1.99536 0.00014 0.00000 0.00393 0.00381 1.99917 A13 1.81351 0.00028 0.00000 -0.01718 -0.01722 1.79629 A14 1.62253 -0.00087 0.00000 0.00623 0.00619 1.62872 A15 1.75246 0.00132 0.00000 -0.01109 -0.01102 1.74144 A16 2.07290 -0.00004 0.00000 -0.00107 -0.00111 2.07179 A17 2.08376 -0.00056 0.00000 0.00653 0.00631 2.09007 A18 1.99475 0.00021 0.00000 0.00687 0.00684 2.00159 A19 2.10889 0.00081 0.00000 0.00407 0.00388 2.11278 A20 2.04369 -0.00003 0.00000 0.00314 0.00312 2.04681 A21 2.04785 -0.00060 0.00000 0.00198 0.00191 2.04976 A22 2.06800 0.00007 0.00000 0.00582 0.00572 2.07372 A23 2.08856 -0.00059 0.00000 -0.00200 -0.00205 2.08651 A24 1.99490 0.00021 0.00000 0.00712 0.00707 2.00197 A25 1.81853 0.00001 0.00000 -0.00943 -0.00954 1.80899 A26 1.75198 0.00130 0.00000 -0.01366 -0.01349 1.73849 A27 1.61837 -0.00054 0.00000 0.00023 0.00020 1.61857 A28 1.81187 0.00020 0.00000 -0.01326 -0.01340 1.79847 A29 1.63016 -0.00102 0.00000 -0.00077 -0.00065 1.62950 A30 1.74633 0.00142 0.00000 -0.00516 -0.00521 1.74113 D1 3.03743 0.00079 0.00000 0.01162 0.01148 3.04891 D2 0.33537 0.00031 0.00000 -0.00946 -0.00956 0.32582 D3 -0.66353 0.00004 0.00000 0.03602 0.03599 -0.62754 D4 2.91760 -0.00044 0.00000 0.01494 0.01495 2.93255 D5 -1.12589 0.00078 0.00000 -0.00947 -0.00944 -1.13534 D6 -3.05323 -0.00077 0.00000 0.00120 0.00128 -3.05194 D7 0.64783 -0.00020 0.00000 -0.02324 -0.02327 0.62456 D8 1.57518 0.00139 0.00000 0.01192 0.01190 1.58708 D9 -0.35215 -0.00016 0.00000 0.02258 0.02263 -0.32953 D10 -2.93428 0.00041 0.00000 -0.00185 -0.00193 -2.93621 D11 0.02415 -0.00028 0.00000 -0.02044 -0.02037 0.00378 D12 2.12931 -0.00054 0.00000 -0.02314 -0.02314 2.10617 D13 -2.14045 -0.00033 0.00000 -0.01627 -0.01634 -2.15679 D14 2.19036 0.00002 0.00000 -0.01892 -0.01886 2.17150 D15 -1.98767 -0.00024 0.00000 -0.02162 -0.02163 -2.00929 D16 0.02576 -0.00003 0.00000 -0.01474 -0.01483 0.01093 D17 -2.07886 0.00020 0.00000 -0.01813 -0.01805 -2.09691 D18 0.02629 -0.00005 0.00000 -0.02082 -0.02082 0.00548 D19 2.03972 0.00016 0.00000 -0.01395 -0.01402 2.02570 D20 1.10880 -0.00095 0.00000 0.03681 0.03677 1.14557 D21 -1.59573 -0.00124 0.00000 0.01338 0.01333 -1.58239 D22 -0.66000 -0.00007 0.00000 0.04022 0.04022 -0.61979 D23 2.91866 -0.00036 0.00000 0.01679 0.01678 2.93543 D24 3.04045 0.00061 0.00000 0.01420 0.01413 3.05458 D25 0.33592 0.00032 0.00000 -0.00924 -0.00931 0.32661 D26 0.64411 -0.00007 0.00000 -0.02466 -0.02474 0.61938 D27 -3.05621 -0.00061 0.00000 -0.00121 -0.00122 -3.05743 D28 -2.93555 0.00036 0.00000 -0.00090 -0.00097 -2.93651 D29 -0.35268 -0.00018 0.00000 0.02256 0.02255 -0.33014 D30 1.10370 -0.00072 0.00000 0.02833 0.02830 1.13200 D31 -1.59836 -0.00120 0.00000 0.00725 0.00726 -1.59109 D32 0.02203 0.00017 0.00000 -0.02120 -0.02128 0.00075 D33 -2.08006 0.00039 0.00000 -0.02424 -0.02427 -2.10433 D34 2.18871 0.00019 0.00000 -0.03060 -0.03060 2.15811 D35 -2.14244 -0.00014 0.00000 -0.02727 -0.02736 -2.16981 D36 2.03865 0.00008 0.00000 -0.03031 -0.03035 2.00829 D37 0.02424 -0.00012 0.00000 -0.03667 -0.03669 -0.01245 D38 2.12789 -0.00034 0.00000 -0.02937 -0.02944 2.09845 D39 0.02579 -0.00013 0.00000 -0.03241 -0.03243 -0.00663 D40 -1.98862 -0.00033 0.00000 -0.03877 -0.03876 -2.02737 D41 -1.13103 0.00101 0.00000 -0.01783 -0.01786 -1.14890 D42 1.57249 0.00144 0.00000 0.00594 0.00591 1.57840 Item Value Threshold Converged? Maximum Force 0.005042 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.046916 0.001800 NO RMS Displacement 0.017640 0.001200 NO Predicted change in Energy=-2.788816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053880 -0.528190 0.176106 2 6 0 0.081138 0.339303 1.244342 3 6 0 1.185573 0.263625 2.073556 4 6 0 0.992411 -1.627298 2.997415 5 6 0 -0.170811 -2.125429 2.441552 6 6 0 -0.246807 -2.422331 1.093251 7 1 0 -0.951957 -0.521776 -0.412566 8 1 0 -0.817968 0.777765 1.646529 9 1 0 -1.093817 -1.915017 2.956592 10 1 0 0.621410 -2.819547 0.600777 11 1 0 -1.184064 -2.734158 0.671583 12 1 0 0.829475 -0.820961 -0.360961 13 1 0 1.242496 0.884965 2.947713 14 1 0 2.136796 0.011292 1.642695 15 1 0 1.935669 -1.977387 2.620380 16 1 0 1.004767 -1.328470 4.028770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382715 0.000000 3 C 2.400736 1.383149 0.000000 4 C 3.203521 2.787687 2.113389 0.000000 5 C 2.774363 2.751671 2.771782 1.382101 0.000000 6 C 2.113326 2.785138 3.197978 2.406985 1.382693 7 H 1.073833 2.134030 3.371452 4.078077 3.365692 8 H 2.109857 1.078144 2.112076 3.299498 3.078865 9 H 3.276562 3.065008 3.274423 2.106370 1.077720 10 H 2.426248 3.268700 3.463135 2.702401 2.120817 11 H 2.527669 3.372677 4.070308 3.372192 2.128385 12 H 1.074463 2.117361 2.688867 3.457660 3.249044 13 H 3.370372 2.132598 1.073990 2.525168 3.363942 14 H 2.690908 2.119436 1.074309 2.414510 3.244811 15 H 3.468855 3.271058 2.425653 1.074455 2.119234 16 H 4.074826 3.374552 2.527908 1.073846 2.129880 6 7 8 9 10 6 C 0.000000 7 H 2.525239 0.000000 8 H 3.297416 2.438572 0.000000 9 H 2.108751 3.648626 3.007229 0.000000 10 H 1.074296 2.963461 4.013236 3.051236 0.000000 11 H 1.074008 2.474650 3.663080 2.429075 1.808879 12 H 2.416092 1.807118 3.049592 3.987752 2.227685 13 H 4.073727 4.252766 2.439279 3.646688 4.429138 14 H 3.450503 3.748154 3.052560 3.984200 3.375743 15 H 2.700611 4.433503 4.015191 3.048723 2.552510 16 H 3.373461 4.919857 3.665195 2.428509 3.757846 11 12 13 14 15 11 H 0.000000 12 H 2.963244 0.000000 13 H 4.915996 3.745409 0.000000 14 H 4.416862 2.533056 1.807249 0.000000 15 H 3.755430 3.383694 2.963223 2.225122 0.000000 16 H 4.247075 4.422446 2.474771 2.961386 1.808655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072396 1.186310 0.183073 2 6 0 -1.381310 -0.019066 -0.419872 3 6 0 -1.036471 -1.214156 0.185063 4 6 0 1.076765 -1.189325 0.179762 5 6 0 1.370097 0.018875 -0.423903 6 6 0 1.040701 1.217389 0.181824 7 1 0 -1.265539 2.109906 -0.329551 8 1 0 -1.518303 -0.020301 -1.489277 9 1 0 1.488653 0.019825 -1.495081 10 1 0 1.103288 1.291221 1.251751 11 1 0 1.208900 2.139581 -0.342355 12 1 0 -1.124040 1.251413 1.254318 13 1 0 -1.205866 -2.142441 -0.327817 14 1 0 -1.082518 -1.281302 1.256282 15 1 0 1.142502 -1.260987 1.249807 16 1 0 1.268601 -2.107075 -0.343764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5448707 3.8318513 2.4202393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7515261017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602251251 A.U. after 12 cycles Convg = 0.3846D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000863859 0.001014314 -0.001456338 2 6 0.000504565 -0.001785785 0.000528943 3 6 -0.000365176 0.002724120 0.000800395 4 6 -0.001166293 -0.000613778 0.001289711 5 6 0.000859209 -0.000319194 -0.000397637 6 6 -0.002341438 -0.000825141 0.001466216 7 1 0.000114724 0.001681382 -0.000301269 8 1 0.001589667 0.000614951 -0.000926361 9 1 0.000719822 -0.001509800 -0.000193462 10 1 0.000368959 0.000628200 -0.000428638 11 1 0.000161417 -0.001109258 0.000391652 12 1 0.000087981 -0.000756686 0.000035182 13 1 -0.000066064 0.001252356 -0.000857972 14 1 0.000187859 -0.000508603 0.000004157 15 1 0.000342331 0.000730718 -0.000397979 16 1 -0.000133706 -0.001217795 0.000443400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724120 RMS 0.000977571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002498112 RMS 0.000878241 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- -0.20711 0.00149 0.01267 0.01717 0.01802 Eigenvalues --- 0.02042 0.02236 0.02598 0.02753 0.02831 Eigenvalues --- 0.02938 0.03043 0.04518 0.05282 0.05516 Eigenvalues --- 0.05673 0.06178 0.06563 0.06821 0.06910 Eigenvalues --- 0.07424 0.08576 0.10602 0.11975 0.13681 Eigenvalues --- 0.15334 0.17489 0.29761 0.30499 0.35976 Eigenvalues --- 0.38048 0.38197 0.38234 0.38474 0.38740 Eigenvalues --- 0.38771 0.38904 0.38927 0.41495 0.42029 Eigenvalues --- 0.42717 0.488171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22766 -0.00198 -0.00355 -0.22823 -0.00007 R6 R7 R8 R9 R10 1 0.57271 0.00194 0.00357 -0.22661 0.00354 R11 R12 R13 R14 R15 1 0.00191 0.22677 -0.00002 -0.00360 -0.00193 R16 A1 A2 A3 A4 1 -0.56987 -0.03261 -0.03050 0.00515 0.00072 A5 A6 A7 A8 A9 1 -0.00425 0.00400 -0.09369 0.03309 0.03057 A10 A11 A12 A13 A14 1 -0.00113 -0.01780 -0.00505 -0.09022 -0.01869 A15 A16 A17 A18 A19 1 -0.00262 0.02973 0.03286 -0.00479 0.00031 A20 A21 A22 A23 A24 1 0.00630 -0.00642 -0.02940 -0.03309 0.00491 A25 A26 A27 A28 A29 1 0.09209 0.00101 0.01835 0.09087 0.01721 A30 D1 D2 D3 D4 1 0.00242 0.09904 0.09689 -0.01807 -0.02022 D5 D6 D7 D8 D9 1 0.04701 0.09850 -0.01991 0.04724 0.09873 D10 D11 D12 D13 D14 1 -0.01968 0.00011 0.00736 -0.00204 0.00111 D15 D16 D17 D18 D19 1 0.00835 -0.00105 -0.00793 -0.00069 -0.01009 D20 D21 D22 D23 D24 1 -0.04738 -0.04641 0.01914 0.02010 -0.09796 D25 D26 D27 D28 D29 1 -0.09700 0.01854 -0.09726 0.02047 -0.09533 D30 D31 D32 D33 D34 1 0.04821 0.04606 0.00070 0.00758 -0.00159 D35 D36 D37 D38 D39 1 0.00178 0.00866 -0.00051 -0.00748 -0.00060 D40 D41 D42 1 -0.00977 -0.04699 -0.04507 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06470 0.22766 0.00014 -0.20711 2 R2 0.00417 -0.00198 -0.00229 0.00149 3 R3 0.00346 -0.00355 0.00013 0.01267 4 R4 -0.06474 -0.22823 -0.00143 0.01717 5 R5 0.00000 -0.00007 -0.00116 0.01802 6 R6 0.57877 0.57271 -0.00007 0.02042 7 R7 -0.00417 0.00194 -0.00005 0.02236 8 R8 -0.00346 0.00357 -0.00022 0.02598 9 R9 -0.06452 -0.22661 0.00028 0.02753 10 R10 -0.00346 0.00354 0.00024 0.02831 11 R11 -0.00417 0.00191 0.00003 0.02938 12 R12 0.06456 0.22677 0.00038 0.03043 13 R13 0.00000 -0.00002 -0.00230 0.04518 14 R14 0.00346 -0.00360 0.00045 0.05282 15 R15 0.00417 -0.00193 -0.00035 0.05516 16 R16 -0.57875 -0.56987 -0.00001 0.05673 17 A1 -0.04460 -0.03261 0.00111 0.06178 18 A2 -0.02205 -0.03050 0.00033 0.06563 19 A3 -0.01863 0.00515 0.00032 0.06821 20 A4 -0.00031 0.00072 0.00004 0.06910 21 A5 -0.00968 -0.00425 0.00026 0.07424 22 A6 0.00994 0.00400 -0.00091 0.08576 23 A7 -0.10813 -0.09369 0.00037 0.10602 24 A8 0.04477 0.03309 0.00000 0.11975 25 A9 0.02194 0.03057 -0.00002 0.13681 26 A10 -0.04539 -0.00113 -0.00021 0.15334 27 A11 -0.00949 -0.01780 -0.00048 0.17489 28 A12 0.01858 -0.00505 0.00013 0.29761 29 A13 -0.10779 -0.09022 0.00488 0.30499 30 A14 -0.00974 -0.01869 0.00040 0.35976 31 A15 -0.04576 -0.00262 -0.00004 0.38048 32 A16 0.02246 0.02973 -0.00002 0.38197 33 A17 0.04366 0.03286 0.00002 0.38234 34 A18 0.01896 -0.00479 0.00021 0.38474 35 A19 0.00030 0.00031 0.00005 0.38740 36 A20 0.00990 0.00630 -0.00005 0.38771 37 A21 -0.01015 -0.00642 0.00015 0.38904 38 A22 -0.02257 -0.02940 0.00001 0.38927 39 A23 -0.04389 -0.03309 0.00178 0.41495 40 A24 -0.01907 0.00491 0.00168 0.42029 41 A25 0.10798 0.09209 -0.00419 0.42717 42 A26 0.04522 0.00101 -0.00168 0.48817 43 A27 0.00979 0.01835 0.000001000.00000 44 A28 0.10794 0.09087 0.000001000.00000 45 A29 0.00951 0.01721 0.000001000.00000 46 A30 0.04600 0.00242 0.000001000.00000 47 D1 0.16703 0.09904 0.000001000.00000 48 D2 0.16483 0.09689 0.000001000.00000 49 D3 -0.01305 -0.01807 0.000001000.00000 50 D4 -0.01525 -0.02022 0.000001000.00000 51 D5 0.05562 0.04701 0.000001000.00000 52 D6 0.16685 0.09850 0.000001000.00000 53 D7 -0.01314 -0.01991 0.000001000.00000 54 D8 0.05326 0.04724 0.000001000.00000 55 D9 0.16448 0.09873 0.000001000.00000 56 D10 -0.01551 -0.01968 0.000001000.00000 57 D11 0.00005 0.00011 0.000001000.00000 58 D12 -0.00119 0.00736 0.000001000.00000 59 D13 0.00937 -0.00204 0.000001000.00000 60 D14 -0.00974 0.00111 0.000001000.00000 61 D15 -0.01097 0.00835 0.000001000.00000 62 D16 -0.00041 -0.00105 0.000001000.00000 63 D17 0.00131 -0.00793 0.000001000.00000 64 D18 0.00007 -0.00069 0.000001000.00000 65 D19 0.01064 -0.01009 0.000001000.00000 66 D20 -0.05595 -0.04738 0.000001000.00000 67 D21 -0.05376 -0.04641 0.000001000.00000 68 D22 0.01300 0.01914 0.000001000.00000 69 D23 0.01519 0.02010 0.000001000.00000 70 D24 -0.16706 -0.09796 0.000001000.00000 71 D25 -0.16488 -0.09700 0.000001000.00000 72 D26 0.01300 0.01854 0.000001000.00000 73 D27 -0.16688 -0.09726 0.000001000.00000 74 D28 0.01538 0.02047 0.000001000.00000 75 D29 -0.16451 -0.09533 0.000001000.00000 76 D30 0.05551 0.04821 0.000001000.00000 77 D31 0.05331 0.04606 0.000001000.00000 78 D32 0.00026 0.00070 0.000001000.00000 79 D33 -0.00117 0.00758 0.000001000.00000 80 D34 0.00947 -0.00159 0.000001000.00000 81 D35 -0.00956 0.00178 0.000001000.00000 82 D36 -0.01100 0.00866 0.000001000.00000 83 D37 -0.00035 -0.00051 0.000001000.00000 84 D38 0.00140 -0.00748 0.000001000.00000 85 D39 -0.00003 -0.00060 0.000001000.00000 86 D40 0.01062 -0.00977 0.000001000.00000 87 D41 -0.05608 -0.04699 0.000001000.00000 88 D42 -0.05370 -0.04507 0.000001000.00000 RFO step: Lambda0=9.752589691D-08 Lambda=-1.99004583D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.04061812 RMS(Int)= 0.00084838 Iteration 2 RMS(Cart)= 0.00091933 RMS(Int)= 0.00017654 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61295 0.00048 0.00000 -0.00077 -0.00070 2.61225 R2 2.02925 0.00008 0.00000 -0.00050 -0.00050 2.02875 R3 2.03044 0.00026 0.00000 0.00049 0.00049 2.03094 R4 2.61377 -0.00020 0.00000 -0.00262 -0.00265 2.61112 R5 2.03740 -0.00142 0.00000 0.00191 0.00191 2.03930 R6 3.99373 0.00250 0.00000 0.02083 0.02084 4.01457 R7 2.02955 0.00002 0.00000 0.00022 0.00022 2.02977 R8 2.03015 0.00028 0.00000 -0.00046 -0.00046 2.02969 R9 2.61179 0.00027 0.00000 -0.00101 -0.00097 2.61082 R10 2.03043 0.00020 0.00000 0.00050 0.00050 2.03093 R11 2.02927 0.00009 0.00000 -0.00064 -0.00064 2.02864 R12 2.61291 -0.00023 0.00000 -0.00384 -0.00391 2.60900 R13 2.03660 -0.00100 0.00000 0.00096 0.00096 2.03756 R14 2.03012 0.00026 0.00000 -0.00040 -0.00040 2.02973 R15 2.02958 0.00003 0.00000 0.00011 0.00011 2.02969 R16 3.99361 0.00235 0.00000 0.02105 0.02103 4.01464 A1 2.09605 -0.00067 0.00000 -0.00423 -0.00429 2.09176 A2 2.06785 0.00026 0.00000 0.00786 0.00762 2.07547 A3 1.99895 0.00012 0.00000 0.00603 0.00618 2.00513 A4 2.10227 0.00220 0.00000 0.01465 0.01422 2.11649 A5 2.05094 -0.00076 0.00000 -0.00247 -0.00260 2.04834 A6 2.05387 -0.00117 0.00000 0.00187 0.00169 2.05556 A7 1.81115 -0.00030 0.00000 -0.00010 -0.00054 1.81061 A8 2.09282 -0.00050 0.00000 -0.01611 -0.01612 2.07669 A9 2.07079 0.00010 0.00000 0.01608 0.01583 2.08662 A10 1.73825 0.00189 0.00000 0.03279 0.03308 1.77133 A11 1.61691 -0.00103 0.00000 -0.04206 -0.04168 1.57523 A12 1.99917 0.00011 0.00000 0.00481 0.00516 2.00433 A13 1.79629 0.00058 0.00000 0.00523 0.00478 1.80107 A14 1.62872 -0.00164 0.00000 -0.03297 -0.03292 1.59581 A15 1.74144 0.00146 0.00000 0.00821 0.00841 1.74985 A16 2.07179 0.00038 0.00000 0.00152 0.00149 2.07328 A17 2.09007 -0.00068 0.00000 0.00488 0.00482 2.09489 A18 2.00159 0.00007 0.00000 0.00280 0.00276 2.00435 A19 2.11278 0.00165 0.00000 0.00832 0.00794 2.12072 A20 2.04681 -0.00057 0.00000 -0.00116 -0.00116 2.04565 A21 2.04976 -0.00099 0.00000 0.00238 0.00237 2.05213 A22 2.07372 0.00031 0.00000 0.01385 0.01377 2.08749 A23 2.08651 -0.00052 0.00000 -0.00669 -0.00673 2.07978 A24 2.00197 0.00003 0.00000 0.00071 0.00080 2.00277 A25 1.80899 -0.00008 0.00000 -0.00274 -0.00305 1.80594 A26 1.73849 0.00173 0.00000 0.02078 0.02106 1.75956 A27 1.61857 -0.00108 0.00000 -0.03759 -0.03755 1.58102 A28 1.79847 0.00039 0.00000 0.00778 0.00728 1.80575 A29 1.62950 -0.00170 0.00000 -0.04223 -0.04197 1.58754 A30 1.74113 0.00161 0.00000 0.01803 0.01829 1.75941 D1 3.04891 0.00085 0.00000 0.03877 0.03857 3.08749 D2 0.32582 0.00046 0.00000 0.00176 0.00169 0.32750 D3 -0.62754 0.00030 0.00000 0.06040 0.06037 -0.56717 D4 2.93255 -0.00008 0.00000 0.02339 0.02348 2.95603 D5 -1.13534 0.00121 0.00000 0.03222 0.03222 -1.10312 D6 -3.05194 -0.00071 0.00000 -0.00099 -0.00085 -3.05279 D7 0.62456 -0.00017 0.00000 -0.01233 -0.01249 0.61207 D8 1.58708 0.00169 0.00000 0.06829 0.06827 1.65535 D9 -0.32953 -0.00022 0.00000 0.03508 0.03520 -0.29433 D10 -2.93621 0.00032 0.00000 0.02374 0.02356 -2.91265 D11 0.00378 -0.00019 0.00000 -0.05037 -0.05039 -0.04661 D12 2.10617 -0.00017 0.00000 -0.05762 -0.05760 2.04857 D13 -2.15679 -0.00023 0.00000 -0.06077 -0.06078 -2.21757 D14 2.17150 -0.00007 0.00000 -0.05455 -0.05442 2.11708 D15 -2.00929 -0.00004 0.00000 -0.06181 -0.06162 -2.07092 D16 0.01093 -0.00011 0.00000 -0.06495 -0.06481 -0.05387 D17 -2.09691 0.00008 0.00000 -0.05412 -0.05437 -2.15128 D18 0.00548 0.00010 0.00000 -0.06137 -0.06157 -0.05610 D19 2.02570 0.00004 0.00000 -0.06452 -0.06476 1.96095 D20 1.14557 -0.00147 0.00000 0.00955 0.00933 1.15490 D21 -1.58239 -0.00146 0.00000 -0.01632 -0.01641 -1.59881 D22 -0.61979 0.00000 0.00000 0.04512 0.04509 -0.57470 D23 2.93543 0.00001 0.00000 0.01925 0.01935 2.95478 D24 3.05458 0.00043 0.00000 0.02543 0.02526 3.07984 D25 0.32661 0.00044 0.00000 -0.00044 -0.00048 0.32613 D26 0.61938 0.00004 0.00000 -0.00168 -0.00176 0.61761 D27 -3.05743 -0.00031 0.00000 0.01461 0.01477 -3.04266 D28 -2.93651 0.00013 0.00000 0.02343 0.02327 -2.91324 D29 -0.33014 -0.00022 0.00000 0.03972 0.03981 -0.29033 D30 1.13200 -0.00093 0.00000 0.01677 0.01648 1.14848 D31 -1.59109 -0.00132 0.00000 -0.02024 -0.02040 -1.61150 D32 0.00075 0.00006 0.00000 -0.04792 -0.04807 -0.04732 D33 -2.10433 0.00017 0.00000 -0.05118 -0.05134 -2.15567 D34 2.15811 0.00027 0.00000 -0.04531 -0.04531 2.11280 D35 -2.16981 0.00012 0.00000 -0.05079 -0.05095 -2.22076 D36 2.00829 0.00022 0.00000 -0.05405 -0.05422 1.95407 D37 -0.01245 0.00032 0.00000 -0.04819 -0.04819 -0.06064 D38 2.09845 -0.00002 0.00000 -0.05183 -0.05175 2.04671 D39 -0.00663 0.00009 0.00000 -0.05509 -0.05502 -0.06165 D40 -2.02737 0.00019 0.00000 -0.04922 -0.04899 -2.07636 D41 -1.14890 0.00172 0.00000 0.03916 0.03927 -1.10963 D42 1.57840 0.00181 0.00000 0.06427 0.06431 1.64271 Item Value Threshold Converged? Maximum Force 0.002498 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.112435 0.001800 NO RMS Displacement 0.040608 0.001200 NO Predicted change in Energy=-7.842879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034198 -0.532117 0.169027 2 6 0 0.085911 0.339552 1.235160 3 6 0 1.170389 0.282481 2.089487 4 6 0 1.006370 -1.636698 2.985593 5 6 0 -0.163911 -2.136802 2.447897 6 6 0 -0.274130 -2.425463 1.102294 7 1 0 -0.910160 -0.500624 -0.450849 8 1 0 -0.816910 0.805511 1.598985 9 1 0 -1.074768 -1.956529 2.996002 10 1 0 0.574855 -2.814695 0.571840 11 1 0 -1.227033 -2.725208 0.707646 12 1 0 0.856709 -0.875775 -0.324143 13 1 0 1.186935 0.921081 2.952980 14 1 0 2.137755 0.023716 1.701074 15 1 0 1.944267 -1.944913 2.560882 16 1 0 1.048350 -1.367131 4.023858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382343 0.000000 3 C 2.408893 1.381747 0.000000 4 C 3.199364 2.795859 2.124419 0.000000 5 C 2.790178 2.768659 2.785991 1.381586 0.000000 6 C 2.124457 2.791521 3.223995 2.410114 1.380624 7 H 1.073568 2.130887 3.375685 4.095472 3.411261 8 H 2.108712 1.079153 2.112703 3.348346 3.131177 9 H 3.332195 3.117647 3.297827 2.105597 1.078229 10 H 2.396533 3.260113 3.500059 2.720310 2.127183 11 H 2.553941 3.375625 4.086968 3.370755 2.122481 12 H 1.074725 2.121927 2.695470 3.399376 3.211863 13 H 3.369472 2.121634 1.074106 2.564351 3.380908 14 H 2.715419 2.127650 1.074067 2.384742 3.243955 15 H 3.410468 3.229521 2.404658 1.074721 2.119906 16 H 4.090096 3.408209 2.545173 1.073509 2.132046 6 7 8 9 10 6 C 0.000000 7 H 2.553781 0.000000 8 H 3.313685 2.432387 0.000000 9 H 2.108803 3.745336 3.105964 0.000000 10 H 1.074085 2.933614 4.012222 3.055203 0.000000 11 H 1.074066 2.528101 3.664514 2.418806 1.809213 12 H 2.390618 1.810696 3.053873 3.990237 2.154446 13 H 4.093788 4.243242 2.421167 3.660299 4.472190 14 H 3.489155 3.767691 3.058050 3.989801 3.431385 15 H 2.698091 4.393660 4.014247 3.050252 2.566729 16 H 3.377063 4.960806 3.752276 2.431359 3.773071 11 12 13 14 15 11 H 0.000000 12 H 2.971023 0.000000 13 H 4.915708 3.751968 0.000000 14 H 4.457048 2.559622 1.810135 0.000000 15 H 3.755062 3.263312 2.990186 2.156897 0.000000 16 H 4.244879 4.379870 2.530197 2.918318 1.810192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018992 -1.231520 0.203041 2 6 0 1.385960 -0.049713 -0.413027 3 6 0 1.101439 1.175556 0.158803 4 6 0 -1.021823 1.232419 0.199788 5 6 0 -1.380918 0.049491 -0.417070 6 6 0 -1.104207 -1.175882 0.155655 7 1 0 1.206876 -2.169188 -0.284836 8 1 0 1.562511 -0.079160 -1.477233 9 1 0 -1.539478 0.077810 -1.483200 10 1 0 -1.148879 -1.284809 1.223268 11 1 0 -1.316859 -2.071928 -0.397064 12 1 0 1.004881 -1.275230 1.276784 13 1 0 1.328912 2.071019 -0.389016 14 1 0 1.129645 1.280871 1.227322 15 1 0 -1.026756 1.278522 1.273508 16 1 0 -1.197512 2.169988 -0.292674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5405493 3.7998377 2.4007067 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3640446786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602479774 A.U. after 14 cycles Convg = 0.8251D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080226 0.000623708 0.000701419 2 6 -0.000117202 -0.000740789 -0.002460641 3 6 -0.000987739 0.000988726 0.001688821 4 6 -0.000425530 0.000047902 0.000032885 5 6 0.001021474 -0.000034968 0.002141438 6 6 -0.002591797 0.000000784 -0.000853252 7 1 -0.000110456 0.000033839 -0.000191966 8 1 0.002285513 -0.000193676 -0.000729204 9 1 0.000984954 -0.001017788 -0.000825030 10 1 0.000047026 -0.000773597 0.001322950 11 1 0.000365311 -0.001057974 -0.000258818 12 1 -0.000288240 0.002316819 -0.000793598 13 1 0.001075497 -0.000035224 0.000117162 14 1 -0.000538709 0.001624522 -0.001242792 15 1 -0.000429345 -0.001149344 0.000990169 16 1 -0.000210531 -0.000632939 0.000360458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591797 RMS 0.001046395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002870825 RMS 0.000775546 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 Eigenvalues --- -0.20694 0.00166 0.01237 0.01498 0.01798 Eigenvalues --- 0.02033 0.02238 0.02640 0.02749 0.02816 Eigenvalues --- 0.02925 0.03068 0.05106 0.05283 0.05513 Eigenvalues --- 0.05665 0.06419 0.06592 0.06851 0.06931 Eigenvalues --- 0.07550 0.08524 0.10626 0.12143 0.13607 Eigenvalues --- 0.15388 0.17516 0.29763 0.30439 0.35970 Eigenvalues --- 0.38048 0.38197 0.38233 0.38484 0.38740 Eigenvalues --- 0.38770 0.38908 0.38927 0.41460 0.42016 Eigenvalues --- 0.42597 0.487951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22790 -0.00198 -0.00356 -0.22814 -0.00006 R6 R7 R8 R9 R10 1 0.57310 0.00194 0.00356 -0.22664 0.00352 R11 R12 R13 R14 R15 1 0.00193 0.22652 -0.00004 -0.00360 -0.00193 R16 A1 A2 A3 A4 1 -0.57061 -0.03400 -0.02728 0.00561 0.00362 A5 A6 A7 A8 A9 1 -0.00566 0.00246 -0.09326 0.03392 0.02853 A10 A11 A12 A13 A14 1 -0.00277 -0.01614 -0.00518 -0.09083 -0.01746 A15 A16 A17 A18 A19 1 -0.00282 0.02701 0.03382 -0.00541 -0.00284 A20 A21 A22 A23 A24 1 0.00775 -0.00499 -0.02797 -0.03284 0.00536 A25 A26 A27 A28 A29 1 0.09282 0.00138 0.01726 0.08995 0.01674 A30 D1 D2 D3 D4 1 0.00304 0.09843 0.09673 -0.01944 -0.02114 D5 D6 D7 D8 D9 1 0.04583 0.09755 -0.02083 0.04583 0.09755 D10 D11 D12 D13 D14 1 -0.02083 0.00241 0.01059 0.00102 0.00058 D15 D16 D17 D18 D19 1 0.00876 -0.00081 -0.00868 -0.00051 -0.01007 D20 D21 D22 D23 D24 1 -0.04621 -0.04497 0.01968 0.02092 -0.09789 D25 D26 D27 D28 D29 1 -0.09665 0.01904 -0.09710 0.02050 -0.09563 D30 D31 D32 D33 D34 1 0.04730 0.04560 -0.00019 0.00950 0.00001 D35 D36 D37 D38 D39 1 -0.00012 0.00957 0.00008 -0.00974 -0.00005 D40 D41 D42 1 -0.00955 -0.04686 -0.04539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.22790 -0.00012 -0.20694 2 R2 0.00417 -0.00198 -0.00101 0.00166 3 R3 0.00346 -0.00356 0.00030 0.01237 4 R4 -0.06497 -0.22814 -0.00142 0.01498 5 R5 0.00000 -0.00006 -0.00005 0.01798 6 R6 0.57938 0.57310 -0.00015 0.02033 7 R7 -0.00418 0.00194 0.00001 0.02238 8 R8 -0.00347 0.00356 0.00045 0.02640 9 R9 -0.06418 -0.22664 0.00031 0.02749 10 R10 -0.00347 0.00352 0.00036 0.02816 11 R11 -0.00417 0.00193 0.00006 0.02925 12 R12 0.06458 0.22652 -0.00060 0.03068 13 R13 0.00000 -0.00004 0.00223 0.05106 14 R14 0.00346 -0.00360 0.00061 0.05283 15 R15 0.00417 -0.00193 -0.00052 0.05513 16 R16 -0.57955 -0.57061 0.00001 0.05665 17 A1 -0.04640 -0.03400 -0.00238 0.06419 18 A2 -0.01814 -0.02728 0.00150 0.06592 19 A3 -0.01728 0.00561 -0.00047 0.06851 20 A4 0.00281 0.00362 -0.00006 0.06931 21 A5 -0.01109 -0.00566 -0.00257 0.07550 22 A6 0.00828 0.00246 0.00031 0.08524 23 A7 -0.10808 -0.09326 0.00108 0.10626 24 A8 0.04584 0.03392 -0.00005 0.12143 25 A9 0.01999 0.02853 -0.00127 0.13607 26 A10 -0.04654 -0.00277 0.00085 0.15388 27 A11 -0.00850 -0.01614 -0.00063 0.17516 28 A12 0.01764 -0.00518 0.00007 0.29763 29 A13 -0.10815 -0.09083 0.00188 0.30439 30 A14 -0.00885 -0.01746 0.00036 0.35970 31 A15 -0.04583 -0.00282 -0.00014 0.38048 32 A16 0.01920 0.02701 0.00004 0.38197 33 A17 0.04502 0.03382 0.00006 0.38233 34 A18 0.01753 -0.00541 -0.00104 0.38484 35 A19 -0.00282 -0.00284 -0.00011 0.38740 36 A20 0.01124 0.00775 -0.00001 0.38770 37 A21 -0.00846 -0.00499 -0.00073 0.38908 38 A22 -0.02076 -0.02797 -0.00005 0.38927 39 A23 -0.04415 -0.03284 0.00057 0.41460 40 A24 -0.01761 0.00536 -0.00006 0.42016 41 A25 0.10855 0.09282 -0.00417 0.42597 42 A26 0.04599 0.00138 -0.00127 0.48795 43 A27 0.00839 0.01726 0.000001000.00000 44 A28 0.10788 0.08995 0.000001000.00000 45 A29 0.00854 0.01674 0.000001000.00000 46 A30 0.04633 0.00304 0.000001000.00000 47 D1 0.16599 0.09843 0.000001000.00000 48 D2 0.16431 0.09673 0.000001000.00000 49 D3 -0.01454 -0.01944 0.000001000.00000 50 D4 -0.01621 -0.02114 0.000001000.00000 51 D5 0.05548 0.04583 0.000001000.00000 52 D6 0.16605 0.09755 0.000001000.00000 53 D7 -0.01387 -0.02083 0.000001000.00000 54 D8 0.05310 0.04583 0.000001000.00000 55 D9 0.16366 0.09755 0.000001000.00000 56 D10 -0.01625 -0.02083 0.000001000.00000 57 D11 0.00232 0.00241 0.000001000.00000 58 D12 0.00198 0.01059 0.000001000.00000 59 D13 0.01278 0.00102 0.000001000.00000 60 D14 -0.01128 0.00058 0.000001000.00000 61 D15 -0.01163 0.00876 0.000001000.00000 62 D16 -0.00082 -0.00081 0.000001000.00000 63 D17 0.00015 -0.00868 0.000001000.00000 64 D18 -0.00020 -0.00051 0.000001000.00000 65 D19 0.01061 -0.01007 0.000001000.00000 66 D20 -0.05447 -0.04621 0.000001000.00000 67 D21 -0.05263 -0.04497 0.000001000.00000 68 D22 0.01404 0.01968 0.000001000.00000 69 D23 0.01588 0.02092 0.000001000.00000 70 D24 -0.16665 -0.09789 0.000001000.00000 71 D25 -0.16481 -0.09665 0.000001000.00000 72 D26 0.01382 0.01904 0.000001000.00000 73 D27 -0.16647 -0.09710 0.000001000.00000 74 D28 0.01616 0.02050 0.000001000.00000 75 D29 -0.16413 -0.09563 0.000001000.00000 76 D30 0.05396 0.04730 0.000001000.00000 77 D31 0.05229 0.04560 0.000001000.00000 78 D32 -0.00164 -0.00019 0.000001000.00000 79 D33 0.00001 0.00950 0.000001000.00000 80 D34 0.01111 0.00001 0.000001000.00000 81 D35 -0.01299 -0.00012 0.000001000.00000 82 D36 -0.01134 0.00957 0.000001000.00000 83 D37 -0.00024 0.00008 0.000001000.00000 84 D38 -0.00184 -0.00974 0.000001000.00000 85 D39 -0.00019 -0.00005 0.000001000.00000 86 D40 0.01091 -0.00955 0.000001000.00000 87 D41 -0.05564 -0.04686 0.000001000.00000 88 D42 -0.05330 -0.04539 0.000001000.00000 RFO step: Lambda0=6.887722159D-08 Lambda=-9.59952079D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.03747662 RMS(Int)= 0.00054616 Iteration 2 RMS(Cart)= 0.00065367 RMS(Int)= 0.00016570 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61225 -0.00112 0.00000 -0.00337 -0.00329 2.60896 R2 2.02875 0.00020 0.00000 0.00023 0.00023 2.02898 R3 2.03094 -0.00062 0.00000 -0.00099 -0.00099 2.02995 R4 2.61112 0.00056 0.00000 0.00359 0.00352 2.61464 R5 2.03930 -0.00224 0.00000 -0.01022 -0.01022 2.02909 R6 4.01457 0.00265 0.00000 0.04977 0.04978 4.06435 R7 2.02977 0.00009 0.00000 0.00038 0.00038 2.03015 R8 2.02969 -0.00043 0.00000 -0.00095 -0.00095 2.02874 R9 2.61082 -0.00041 0.00000 -0.00494 -0.00485 2.60597 R10 2.03093 -0.00044 0.00000 -0.00073 -0.00073 2.03020 R11 2.02864 0.00018 0.00000 0.00033 0.00033 2.02896 R12 2.60900 0.00117 0.00000 0.00267 0.00260 2.61160 R13 2.03756 -0.00142 0.00000 -0.00388 -0.00388 2.03368 R14 2.02973 -0.00034 0.00000 -0.00078 -0.00078 2.02895 R15 2.02969 0.00007 0.00000 0.00044 0.00044 2.03013 R16 4.01464 0.00287 0.00000 0.05145 0.05143 4.06607 A1 2.09176 0.00036 0.00000 0.01121 0.01111 2.10287 A2 2.07547 -0.00081 0.00000 -0.02169 -0.02183 2.05364 A3 2.00513 -0.00018 0.00000 -0.00127 -0.00124 2.00389 A4 2.11649 0.00114 0.00000 0.00289 0.00250 2.11898 A5 2.04834 -0.00002 0.00000 0.00654 0.00666 2.05500 A6 2.05556 -0.00107 0.00000 -0.00263 -0.00260 2.05296 A7 1.81061 -0.00032 0.00000 0.00352 0.00307 1.81368 A8 2.07669 0.00083 0.00000 0.00188 0.00197 2.07866 A9 2.08662 -0.00111 0.00000 -0.01232 -0.01258 2.07404 A10 1.77133 -0.00020 0.00000 -0.00140 -0.00122 1.77011 A11 1.57523 0.00150 0.00000 0.02603 0.02628 1.60151 A12 2.00433 -0.00024 0.00000 -0.00376 -0.00395 2.00038 A13 1.80107 -0.00015 0.00000 -0.00681 -0.00701 1.79405 A14 1.59581 0.00080 0.00000 0.02166 0.02158 1.61739 A15 1.74985 0.00061 0.00000 0.00582 0.00606 1.75591 A16 2.07328 -0.00033 0.00000 -0.01432 -0.01423 2.05905 A17 2.09489 -0.00020 0.00000 0.00483 0.00475 2.09964 A18 2.00435 -0.00008 0.00000 -0.00050 -0.00069 2.00366 A19 2.12072 0.00054 0.00000 0.01129 0.01096 2.13168 A20 2.04565 0.00024 0.00000 0.00491 0.00477 2.05042 A21 2.05213 -0.00073 0.00000 -0.00310 -0.00339 2.04874 A22 2.08749 -0.00083 0.00000 -0.00853 -0.00861 2.07887 A23 2.07978 0.00030 0.00000 -0.00525 -0.00530 2.07448 A24 2.00277 -0.00006 0.00000 -0.00183 -0.00217 2.00060 A25 1.80594 -0.00043 0.00000 -0.00352 -0.00380 1.80214 A26 1.75956 0.00003 0.00000 -0.01645 -0.01613 1.74343 A27 1.58102 0.00170 0.00000 0.04417 0.04436 1.62538 A28 1.80575 -0.00010 0.00000 -0.00069 -0.00124 1.80451 A29 1.58754 0.00075 0.00000 0.00624 0.00649 1.59402 A30 1.75941 0.00052 0.00000 0.02618 0.02636 1.78577 D1 3.08749 0.00006 0.00000 0.00378 0.00359 3.09108 D2 0.32750 0.00015 0.00000 -0.01545 -0.01559 0.31191 D3 -0.56717 -0.00136 0.00000 -0.02190 -0.02183 -0.58900 D4 2.95603 -0.00126 0.00000 -0.04113 -0.04101 2.91502 D5 -1.10312 -0.00034 0.00000 0.02402 0.02412 -1.07899 D6 -3.05279 -0.00028 0.00000 0.02240 0.02255 -3.03025 D7 0.61207 0.00089 0.00000 0.05322 0.05312 0.66519 D8 1.65535 -0.00022 0.00000 0.04525 0.04523 1.70058 D9 -0.29433 -0.00015 0.00000 0.04364 0.04365 -0.25067 D10 -2.91265 0.00102 0.00000 0.07446 0.07422 -2.83843 D11 -0.04661 -0.00034 0.00000 -0.04593 -0.04602 -0.09263 D12 2.04857 -0.00048 0.00000 -0.05576 -0.05586 1.99271 D13 -2.21757 -0.00032 0.00000 -0.05100 -0.05100 -2.26858 D14 2.11708 0.00036 0.00000 -0.04301 -0.04310 2.07398 D15 -2.07092 0.00023 0.00000 -0.05285 -0.05295 -2.12386 D16 -0.05387 0.00038 0.00000 -0.04808 -0.04809 -0.10196 D17 -2.15128 0.00043 0.00000 -0.04109 -0.04118 -2.19246 D18 -0.05610 0.00030 0.00000 -0.05093 -0.05102 -0.10712 D19 1.96095 0.00045 0.00000 -0.04617 -0.04617 1.91478 D20 1.15490 -0.00023 0.00000 0.01985 0.01960 1.17450 D21 -1.59881 -0.00019 0.00000 -0.01697 -0.01722 -1.61602 D22 -0.57470 -0.00099 0.00000 0.00285 0.00282 -0.57188 D23 2.95478 -0.00095 0.00000 -0.03396 -0.03399 2.92079 D24 3.07984 0.00034 0.00000 0.02454 0.02440 3.10424 D25 0.32613 0.00038 0.00000 -0.01228 -0.01242 0.31372 D26 0.61761 0.00063 0.00000 0.03001 0.02993 0.64754 D27 -3.04266 -0.00065 0.00000 -0.00366 -0.00347 -3.04613 D28 -2.91324 0.00080 0.00000 0.06867 0.06843 -2.84481 D29 -0.29033 -0.00047 0.00000 0.03500 0.03503 -0.25529 D30 1.14848 0.00015 0.00000 0.02144 0.02119 1.16968 D31 -1.61150 0.00024 0.00000 0.00221 0.00201 -1.60949 D32 -0.04732 0.00000 0.00000 -0.05409 -0.05418 -0.10149 D33 -2.15567 0.00066 0.00000 -0.04689 -0.04688 -2.20255 D34 2.11280 0.00051 0.00000 -0.04925 -0.04934 2.06346 D35 -2.22076 -0.00024 0.00000 -0.05810 -0.05822 -2.27898 D36 1.95407 0.00042 0.00000 -0.05091 -0.05092 1.90315 D37 -0.06064 0.00027 0.00000 -0.05326 -0.05338 -0.11402 D38 2.04671 -0.00042 0.00000 -0.06468 -0.06464 1.98207 D39 -0.06165 0.00024 0.00000 -0.05749 -0.05734 -0.11899 D40 -2.07636 0.00008 0.00000 -0.05984 -0.05980 -2.13616 D41 -1.10963 0.00007 0.00000 0.02579 0.02579 -1.08383 D42 1.64271 0.00024 0.00000 0.06445 0.06430 1.70700 Item Value Threshold Converged? Maximum Force 0.002871 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.137045 0.001800 NO RMS Displacement 0.037500 0.001200 NO Predicted change in Energy=-4.905712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009883 -0.526961 0.157617 2 6 0 0.086753 0.348993 1.220361 3 6 0 1.156072 0.303654 2.097214 4 6 0 1.018843 -1.652959 2.979595 5 6 0 -0.160127 -2.141532 2.457084 6 6 0 -0.304248 -2.431965 1.113654 7 1 0 -0.868692 -0.509219 -0.486541 8 1 0 -0.813618 0.827149 1.557447 9 1 0 -1.058426 -1.987572 3.029374 10 1 0 0.524565 -2.856432 0.579169 11 1 0 -1.270622 -2.725320 0.747346 12 1 0 0.902375 -0.839320 -0.315802 13 1 0 1.143885 0.931437 2.968923 14 1 0 2.135348 0.096237 1.709228 15 1 0 1.940483 -1.974865 2.531097 16 1 0 1.087722 -1.404939 4.021965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380601 0.000000 3 C 2.410687 1.383608 0.000000 4 C 3.207758 2.823386 2.150759 0.000000 5 C 2.813710 2.791621 2.800147 1.379019 0.000000 6 C 2.151673 2.810337 3.253235 2.416435 1.382001 7 H 1.073689 2.136099 3.381749 4.109140 3.439686 8 H 2.106925 1.073746 2.108335 3.395785 3.170089 9 H 3.388188 3.169148 3.320036 2.104635 1.076178 10 H 2.426886 3.298114 3.562220 2.730330 2.122840 11 H 2.601927 3.393760 4.109218 3.372617 2.120663 12 H 1.074201 2.106448 2.682051 3.396353 3.242462 13 H 3.370690 2.124674 1.074307 2.587441 3.377213 14 H 2.719906 2.121230 1.073562 2.433126 3.291823 15 H 3.396139 3.248794 2.448511 1.074334 2.108511 16 H 4.112027 3.453578 2.574612 1.073681 2.132732 6 7 8 9 10 6 C 0.000000 7 H 2.564405 0.000000 8 H 3.328398 2.442704 0.000000 9 H 2.106242 3.818793 3.185774 0.000000 10 H 1.073674 2.930241 4.039373 3.043728 0.000000 11 H 1.074298 2.568098 3.672213 2.407686 1.807808 12 H 2.456786 1.809641 3.038226 4.043936 2.238851 13 H 4.105068 4.250434 2.415566 3.657108 4.521331 14 H 3.563444 3.769912 3.041985 4.035496 3.548226 15 H 2.693864 4.375583 4.047759 3.040049 2.567490 16 H 3.383878 4.995647 3.830295 2.435292 3.778468 11 12 13 14 15 11 H 0.000000 12 H 3.067441 0.000000 13 H 4.912954 3.739428 0.000000 14 H 4.526259 2.548771 1.807592 0.000000 15 H 3.749152 3.236041 3.045136 2.236717 0.000000 16 H 4.245976 4.378412 2.563339 2.949542 1.809614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019605 -1.235783 0.223666 2 6 0 1.397539 -0.070886 -0.413703 3 6 0 1.126234 1.170837 0.133005 4 6 0 -1.021608 1.238718 0.222044 5 6 0 -1.390508 0.070300 -0.410732 6 6 0 -1.129204 -1.173631 0.131745 7 1 0 1.196331 -2.190023 -0.235684 8 1 0 1.591870 -0.118745 -1.468631 9 1 0 -1.585076 0.118253 -1.468089 10 1 0 -1.203470 -1.306022 1.194635 11 1 0 -1.359326 -2.049845 -0.445671 12 1 0 1.032124 -1.243260 1.297768 13 1 0 1.343330 2.052928 -0.440513 14 1 0 1.207312 1.297445 1.195987 15 1 0 -1.026721 1.253360 1.296267 16 1 0 -1.208725 2.188579 -0.242221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378501 3.7234421 2.3674093 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4613517684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602155564 A.U. after 12 cycles Convg = 0.4498D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423602 0.000815621 -0.000203602 2 6 0.000492843 -0.001269328 0.000696912 3 6 -0.000587304 0.000886448 -0.000308575 4 6 0.001217151 0.000163069 -0.001515758 5 6 -0.002371134 -0.000953287 0.001252381 6 6 0.000920660 0.000223748 0.000389501 7 1 -0.000162739 0.000874784 0.000332302 8 1 -0.002063220 -0.000491205 0.001289635 9 1 -0.000275974 0.001344297 -0.000232104 10 1 0.000824635 0.001394537 -0.000887024 11 1 0.000333158 0.000218082 -0.000860694 12 1 -0.000436114 -0.002998376 -0.000376977 13 1 0.000670427 0.000271550 -0.000278982 14 1 0.000490687 -0.002399543 0.000715771 15 1 0.001216096 0.001724222 0.000051270 16 1 -0.000692773 0.000195381 -0.000064057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998376 RMS 0.001042124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002399641 RMS 0.000760800 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.20693 -0.00001 0.01257 0.01749 0.01806 Eigenvalues --- 0.02035 0.02236 0.02670 0.02776 0.02830 Eigenvalues --- 0.02938 0.03113 0.05284 0.05424 0.05526 Eigenvalues --- 0.05666 0.06534 0.06684 0.06925 0.06952 Eigenvalues --- 0.08043 0.08556 0.10668 0.12279 0.13690 Eigenvalues --- 0.15398 0.17552 0.29770 0.30479 0.35994 Eigenvalues --- 0.38048 0.38197 0.38234 0.38512 0.38740 Eigenvalues --- 0.38770 0.38923 0.38927 0.41482 0.42026 Eigenvalues --- 0.42760 0.488431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22775 -0.00198 -0.00354 -0.22776 0.00001 R6 R7 R8 R9 R10 1 0.57291 0.00194 0.00357 -0.22706 0.00353 R11 R12 R13 R14 R15 1 0.00193 0.22670 -0.00005 -0.00359 -0.00194 R16 A1 A2 A3 A4 1 -0.57087 -0.03412 -0.02954 0.00485 0.00607 A5 A6 A7 A8 A9 1 -0.00720 0.00155 -0.09229 0.03360 0.03147 A10 A11 A12 A13 A14 1 -0.00280 -0.01776 -0.00416 -0.09174 -0.01756 A15 A16 A17 A18 A19 1 -0.00283 0.02753 0.03540 -0.00469 -0.00538 A20 A21 A22 A23 A24 1 0.00918 -0.00398 -0.02911 -0.03441 0.00416 A25 A26 A27 A28 A29 1 0.09311 0.00099 0.01827 0.08974 0.01725 A30 D1 D2 D3 D4 1 0.00339 0.09853 0.09699 -0.01855 -0.02009 D5 D6 D7 D8 D9 1 0.04594 0.09744 -0.01989 0.04574 0.09724 D10 D11 D12 D13 D14 1 -0.02009 0.00395 0.01089 0.00162 0.00199 D15 D16 D17 D18 D19 1 0.00893 -0.00035 -0.00690 0.00004 -0.00923 D20 D21 D22 D23 D24 1 -0.04536 -0.04413 0.01957 0.02079 -0.09760 D25 D26 D27 D28 D29 1 -0.09638 0.01838 -0.09644 0.01966 -0.09516 D30 D31 D32 D33 D34 1 0.04681 0.04528 -0.00209 0.00829 -0.00080 D35 D36 D37 D38 D39 1 -0.00015 0.01023 0.00113 -0.00930 0.00108 D40 D41 D42 1 -0.00801 -0.04660 -0.04532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06389 0.22775 -0.00013 -0.20693 2 R2 0.00417 -0.00198 0.00079 -0.00001 3 R3 0.00347 -0.00354 0.00039 0.01257 4 R4 -0.06486 -0.22776 0.00111 0.01749 5 R5 0.00000 0.00001 -0.00092 0.01806 6 R6 0.57949 0.57291 -0.00012 0.02035 7 R7 -0.00418 0.00194 -0.00001 0.02236 8 R8 -0.00346 0.00357 -0.00056 0.02670 9 R9 -0.06431 -0.22706 -0.00051 0.02776 10 R10 -0.00347 0.00353 -0.00025 0.02830 11 R11 -0.00417 0.00193 0.00005 0.02938 12 R12 0.06523 0.22670 -0.00095 0.03113 13 R13 0.00000 -0.00005 0.00049 0.05284 14 R14 0.00346 -0.00359 0.00242 0.05424 15 R15 0.00418 -0.00194 -0.00097 0.05526 16 R16 -0.57945 -0.57087 -0.00008 0.05666 17 A1 -0.04641 -0.03412 0.00109 0.06534 18 A2 -0.02088 -0.02954 0.00118 0.06684 19 A3 -0.01916 0.00485 0.00118 0.06925 20 A4 0.00527 0.00607 0.00159 0.06952 21 A5 -0.01272 -0.00720 -0.00438 0.08043 22 A6 0.00745 0.00155 -0.00148 0.08556 23 A7 -0.10765 -0.09229 -0.00048 0.10668 24 A8 0.04577 0.03360 0.00000 0.12279 25 A9 0.02353 0.03147 -0.00011 0.13690 26 A10 -0.04626 -0.00280 0.00071 0.15398 27 A11 -0.00991 -0.01776 0.00059 0.17552 28 A12 0.01943 -0.00416 0.00013 0.29770 29 A13 -0.10855 -0.09174 -0.00069 0.30479 30 A14 -0.00895 -0.01756 -0.00113 0.35994 31 A15 -0.04624 -0.00283 -0.00002 0.38048 32 A16 0.01973 0.02753 0.00000 0.38197 33 A17 0.04700 0.03540 -0.00001 0.38234 34 A18 0.01895 -0.00469 0.00110 0.38512 35 A19 -0.00531 -0.00538 0.00002 0.38740 36 A20 0.01272 0.00918 0.00014 0.38770 37 A21 -0.00741 -0.00398 0.00084 0.38923 38 A22 -0.02244 -0.02911 0.00017 0.38927 39 A23 -0.04660 -0.03441 -0.00078 0.41482 40 A24 -0.01936 0.00416 -0.00026 0.42026 41 A25 0.10848 0.09311 0.00168 0.42760 42 A26 0.04581 0.00099 0.00182 0.48843 43 A27 0.00954 0.01827 0.000001000.00000 44 A28 0.10777 0.08974 0.000001000.00000 45 A29 0.00935 0.01725 0.000001000.00000 46 A30 0.04674 0.00339 0.000001000.00000 47 D1 0.16618 0.09853 0.000001000.00000 48 D2 0.16478 0.09699 0.000001000.00000 49 D3 -0.01371 -0.01855 0.000001000.00000 50 D4 -0.01512 -0.02009 0.000001000.00000 51 D5 0.05585 0.04594 0.000001000.00000 52 D6 0.16622 0.09744 0.000001000.00000 53 D7 -0.01262 -0.01989 0.000001000.00000 54 D8 0.05325 0.04574 0.000001000.00000 55 D9 0.16361 0.09724 0.000001000.00000 56 D10 -0.01523 -0.02009 0.000001000.00000 57 D11 0.00406 0.00395 0.000001000.00000 58 D12 0.00229 0.01089 0.000001000.00000 59 D13 0.01310 0.00162 0.000001000.00000 60 D14 -0.00969 0.00199 0.000001000.00000 61 D15 -0.01146 0.00893 0.000001000.00000 62 D16 -0.00065 -0.00035 0.000001000.00000 63 D17 0.00189 -0.00690 0.000001000.00000 64 D18 0.00012 0.00004 0.000001000.00000 65 D19 0.01093 -0.00923 0.000001000.00000 66 D20 -0.05290 -0.04536 0.000001000.00000 67 D21 -0.05157 -0.04413 0.000001000.00000 68 D22 0.01417 0.01957 0.000001000.00000 69 D23 0.01549 0.02079 0.000001000.00000 70 D24 -0.16585 -0.09760 0.000001000.00000 71 D25 -0.16453 -0.09638 0.000001000.00000 72 D26 0.01308 0.01838 0.000001000.00000 73 D27 -0.16580 -0.09644 0.000001000.00000 74 D28 0.01558 0.01966 0.000001000.00000 75 D29 -0.16330 -0.09516 0.000001000.00000 76 D30 0.05319 0.04681 0.000001000.00000 77 D31 0.05178 0.04528 0.000001000.00000 78 D32 -0.00447 -0.00209 0.000001000.00000 79 D33 -0.00175 0.00829 0.000001000.00000 80 D34 0.00977 -0.00080 0.000001000.00000 81 D35 -0.01314 -0.00015 0.000001000.00000 82 D36 -0.01042 0.01023 0.000001000.00000 83 D37 0.00110 0.00113 0.000001000.00000 84 D38 -0.00225 -0.00930 0.000001000.00000 85 D39 0.00047 0.00108 0.000001000.00000 86 D40 0.01199 -0.00801 0.000001000.00000 87 D41 -0.05557 -0.04660 0.000001000.00000 88 D42 -0.05307 -0.04532 0.000001000.00000 RFO step: Lambda0=7.585394339D-08 Lambda=-1.20498437D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.03813620 RMS(Int)= 0.00058425 Iteration 2 RMS(Cart)= 0.00075240 RMS(Int)= 0.00015829 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60896 0.00019 0.00000 0.00378 0.00385 2.61280 R2 2.02898 -0.00005 0.00000 0.00041 0.00041 2.02938 R3 2.02995 0.00067 0.00000 -0.00023 -0.00023 2.02972 R4 2.61464 0.00007 0.00000 0.00119 0.00115 2.61579 R5 2.02909 0.00192 0.00000 0.00139 0.00139 2.03047 R6 4.06435 -0.00240 0.00000 -0.03452 -0.03451 4.02983 R7 2.03015 -0.00008 0.00000 -0.00021 -0.00021 2.02993 R8 2.02874 0.00065 0.00000 0.00069 0.00069 2.02942 R9 2.60597 0.00102 0.00000 0.00227 0.00232 2.60829 R10 2.03020 0.00051 0.00000 -0.00040 -0.00040 2.02980 R11 2.02896 -0.00006 0.00000 0.00034 0.00034 2.02931 R12 2.61160 0.00050 0.00000 -0.00006 -0.00013 2.61148 R13 2.03368 0.00030 0.00000 0.00215 0.00215 2.03583 R14 2.02895 0.00053 0.00000 0.00053 0.00053 2.02948 R15 2.03013 -0.00007 0.00000 -0.00025 -0.00025 2.02988 R16 4.06607 -0.00240 0.00000 -0.03457 -0.03459 4.03149 A1 2.10287 -0.00044 0.00000 -0.00594 -0.00591 2.09696 A2 2.05364 0.00121 0.00000 0.00393 0.00396 2.05760 A3 2.00389 -0.00014 0.00000 -0.00178 -0.00180 2.00209 A4 2.11898 0.00027 0.00000 -0.00883 -0.00922 2.10977 A5 2.05500 -0.00023 0.00000 0.00016 0.00019 2.05519 A6 2.05296 0.00001 0.00000 0.00014 0.00009 2.05305 A7 1.81368 0.00008 0.00000 0.00212 0.00155 1.81523 A8 2.07866 -0.00007 0.00000 0.00699 0.00712 2.08578 A9 2.07404 0.00075 0.00000 -0.00833 -0.00840 2.06564 A10 1.77011 0.00028 0.00000 -0.01683 -0.01659 1.75351 A11 1.60151 -0.00159 0.00000 0.01844 0.01869 1.62020 A12 2.00038 -0.00005 0.00000 -0.00076 -0.00072 1.99967 A13 1.79405 0.00013 0.00000 0.00434 0.00388 1.79793 A14 1.61739 -0.00118 0.00000 0.00186 0.00186 1.61925 A15 1.75591 0.00001 0.00000 -0.00513 -0.00485 1.75106 A16 2.05905 0.00116 0.00000 0.00855 0.00863 2.06768 A17 2.09964 -0.00054 0.00000 -0.00747 -0.00744 2.09220 A18 2.00366 -0.00007 0.00000 -0.00131 -0.00133 2.00233 A19 2.13168 -0.00049 0.00000 -0.00524 -0.00559 2.12609 A20 2.05042 0.00007 0.00000 -0.00078 -0.00074 2.04968 A21 2.04874 0.00026 0.00000 -0.00127 -0.00128 2.04746 A22 2.07887 0.00077 0.00000 -0.00347 -0.00350 2.07537 A23 2.07448 -0.00005 0.00000 0.00523 0.00530 2.07978 A24 2.00060 -0.00002 0.00000 -0.00045 -0.00040 2.00020 A25 1.80214 -0.00009 0.00000 0.00844 0.00804 1.81018 A26 1.74343 0.00056 0.00000 -0.00509 -0.00479 1.73863 A27 1.62538 -0.00172 0.00000 0.00423 0.00419 1.62957 A28 1.80451 0.00036 0.00000 -0.00178 -0.00239 1.80212 A29 1.59402 -0.00121 0.00000 0.01772 0.01793 1.61195 A30 1.78577 -0.00048 0.00000 -0.01823 -0.01796 1.76781 D1 3.09108 0.00031 0.00000 -0.02965 -0.02984 3.06123 D2 0.31191 0.00018 0.00000 -0.00327 -0.00334 0.30857 D3 -0.58900 0.00155 0.00000 -0.03773 -0.03781 -0.62681 D4 2.91502 0.00142 0.00000 -0.01135 -0.01131 2.90371 D5 -1.07899 0.00008 0.00000 -0.02563 -0.02558 -1.10457 D6 -3.03025 -0.00030 0.00000 -0.00959 -0.00946 -3.03970 D7 0.66519 -0.00151 0.00000 -0.00525 -0.00533 0.65986 D8 1.70058 0.00016 0.00000 -0.05198 -0.05202 1.64856 D9 -0.25067 -0.00022 0.00000 -0.03594 -0.03590 -0.28657 D10 -2.83843 -0.00143 0.00000 -0.03160 -0.03177 -2.87020 D11 -0.09263 -0.00020 0.00000 0.05660 0.05654 -0.03609 D12 1.99271 0.00068 0.00000 0.06683 0.06679 2.05950 D13 -2.26858 0.00034 0.00000 0.06519 0.06516 -2.20342 D14 2.07398 -0.00012 0.00000 0.05789 0.05787 2.13186 D15 -2.12386 0.00076 0.00000 0.06812 0.06813 -2.05574 D16 -0.10196 0.00042 0.00000 0.06648 0.06649 -0.03547 D17 -2.19246 -0.00052 0.00000 0.05931 0.05923 -2.13323 D18 -0.10712 0.00037 0.00000 0.06954 0.06948 -0.03764 D19 1.91478 0.00002 0.00000 0.06790 0.06785 1.98263 D20 1.17450 -0.00032 0.00000 -0.02155 -0.02178 1.15272 D21 -1.61602 0.00014 0.00000 0.00227 0.00216 -1.61386 D22 -0.57188 0.00063 0.00000 -0.02903 -0.02910 -0.60098 D23 2.92079 0.00108 0.00000 -0.00522 -0.00516 2.91563 D24 3.10424 -0.00047 0.00000 -0.02831 -0.02850 3.07574 D25 0.31372 -0.00001 0.00000 -0.00449 -0.00456 0.30916 D26 0.64754 -0.00073 0.00000 -0.01165 -0.01169 0.63586 D27 -3.04613 0.00063 0.00000 -0.00923 -0.00906 -3.05519 D28 -2.84481 -0.00122 0.00000 -0.03534 -0.03549 -2.88030 D29 -0.25529 0.00014 0.00000 -0.03292 -0.03287 -0.28816 D30 1.16968 -0.00012 0.00000 -0.02653 -0.02679 1.14289 D31 -1.60949 -0.00025 0.00000 -0.00015 -0.00029 -1.60978 D32 -0.10149 0.00037 0.00000 0.05572 0.05563 -0.04586 D33 -2.20255 -0.00013 0.00000 0.05450 0.05444 -2.14811 D34 2.06346 0.00025 0.00000 0.05285 0.05286 2.11632 D35 -2.27898 0.00066 0.00000 0.06112 0.06106 -2.21792 D36 1.90315 0.00016 0.00000 0.05990 0.05986 1.96302 D37 -0.11402 0.00054 0.00000 0.05826 0.05829 -0.05573 D38 1.98207 0.00110 0.00000 0.06275 0.06269 2.04476 D39 -0.11899 0.00059 0.00000 0.06153 0.06149 -0.05749 D40 -2.13616 0.00098 0.00000 0.05988 0.05992 -2.07624 D41 -1.08383 0.00025 0.00000 -0.03054 -0.03044 -1.11427 D42 1.70700 -0.00024 0.00000 -0.05423 -0.05425 1.65275 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.107925 0.001800 NO RMS Displacement 0.038124 0.001200 NO Predicted change in Energy=-4.731704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034166 -0.527131 0.167256 2 6 0 0.087106 0.347911 1.230871 3 6 0 1.174574 0.281881 2.084746 4 6 0 1.002154 -1.640133 2.992309 5 6 0 -0.165027 -2.137092 2.448434 6 6 0 -0.274775 -2.429534 1.102263 7 1 0 -0.917343 -0.514469 -0.443569 8 1 0 -0.807696 0.815319 1.598789 9 1 0 -1.078612 -1.966395 2.993258 10 1 0 0.575102 -2.838879 0.588919 11 1 0 -1.225752 -2.738087 0.709490 12 1 0 0.862332 -0.821854 -0.345655 13 1 0 1.200996 0.908025 2.957179 14 1 0 2.138060 0.057060 1.667055 15 1 0 1.938916 -1.973679 2.586153 16 1 0 1.034562 -1.366559 4.030233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382636 0.000000 3 C 2.406724 1.384214 0.000000 4 C 3.208372 2.809322 2.132495 0.000000 5 C 2.795152 2.778717 2.788947 1.380246 0.000000 6 C 2.133371 2.803872 3.227639 2.413705 1.381934 7 H 1.073904 2.134565 3.376784 4.093512 3.400377 8 H 2.109456 1.074479 2.109527 3.353609 3.138734 9 H 3.338957 3.133835 3.310133 2.106190 1.077316 10 H 2.427589 3.287229 3.512266 2.719494 2.120870 11 H 2.569478 3.393938 4.095497 3.373474 2.123737 12 H 1.074080 2.110630 2.687485 3.439641 3.254574 13 H 3.371790 2.129464 1.074195 2.556146 3.376030 14 H 2.703561 2.116899 1.073925 2.434551 3.275525 15 H 3.440438 3.264317 2.433758 1.074122 2.114768 16 H 4.095048 3.416652 2.553797 1.073863 2.129513 6 7 8 9 10 6 C 0.000000 7 H 2.543612 0.000000 8 H 3.325600 2.439587 0.000000 9 H 2.106303 3.734417 3.123439 0.000000 10 H 1.073953 2.948950 4.035484 3.045791 0.000000 11 H 1.074166 2.523714 3.686776 2.415110 1.807697 12 H 2.444200 1.808678 3.041413 4.028099 2.241500 13 H 4.093643 4.251581 2.426657 3.668816 4.476572 14 H 3.510543 3.757242 3.042547 4.024942 3.462900 15 H 2.703730 4.412111 4.036988 3.044875 2.568561 16 H 3.378948 4.954886 3.750524 2.429120 3.771137 11 12 13 14 15 11 H 0.000000 12 H 3.024132 0.000000 13 H 4.922941 3.743780 0.000000 14 H 4.477165 2.539877 1.807387 0.000000 15 H 3.757832 3.328849 2.997733 2.237923 0.000000 16 H 4.244696 4.413023 2.520492 2.971365 1.808817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035485 -1.221746 0.199446 2 6 0 1.393980 -0.036996 -0.416615 3 6 0 1.092246 1.184009 0.161445 4 6 0 -1.039547 1.225271 0.197323 5 6 0 -1.383759 0.036690 -0.414126 6 6 0 -1.097237 -1.187449 0.159574 7 1 0 1.209059 -2.159963 -0.293393 8 1 0 1.568160 -0.057005 -1.476693 9 1 0 -1.553216 0.056517 -1.477847 10 1 0 -1.163021 -1.288844 1.226704 11 1 0 -1.311747 -2.085678 -0.389063 12 1 0 1.077878 -1.263294 1.271885 13 1 0 1.295936 2.089873 -0.378753 14 1 0 1.165022 1.274726 1.229054 15 1 0 -1.072530 1.277763 1.269654 16 1 0 -1.222542 2.157225 -0.303833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399727 3.7674960 2.3869743 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9551202370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602439660 A.U. after 13 cycles Convg = 0.2135D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560216 0.002076469 -0.000602159 2 6 0.000912947 -0.002776944 0.001053509 3 6 -0.000802512 0.002605637 -0.000878834 4 6 0.000489476 0.000322724 -0.000226802 5 6 -0.001845039 -0.000708372 0.000833788 6 6 0.000126642 -0.000312248 0.000611366 7 1 0.000214462 0.001379932 -0.000206818 8 1 -0.001387154 -0.000155503 0.000758491 9 1 0.000539587 0.000429921 -0.000347542 10 1 0.000708066 0.001226028 -0.000867516 11 1 0.000199778 -0.000138641 -0.000330628 12 1 -0.000112668 -0.002912115 -0.000031806 13 1 0.000272747 0.000760139 -0.000607392 14 1 0.000652861 -0.002443745 0.001107622 15 1 0.000843784 0.001135167 -0.000376236 16 1 -0.000252759 -0.000488448 0.000110957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912115 RMS 0.001079818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001984791 RMS 0.000708270 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 Eigenvalues --- -0.20700 0.00479 0.01275 0.01639 0.01792 Eigenvalues --- 0.02033 0.02235 0.02695 0.02820 0.02890 Eigenvalues --- 0.02939 0.03201 0.05282 0.05496 0.05667 Eigenvalues --- 0.05708 0.06554 0.06819 0.06920 0.07077 Eigenvalues --- 0.08254 0.09222 0.10741 0.12156 0.13697 Eigenvalues --- 0.15422 0.17537 0.29763 0.30488 0.36072 Eigenvalues --- 0.38048 0.38197 0.38235 0.38537 0.38741 Eigenvalues --- 0.38772 0.38927 0.38943 0.41538 0.42055 Eigenvalues --- 0.42594 0.488221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22759 -0.00197 -0.00356 -0.22779 -0.00005 R6 R7 R8 R9 R10 1 0.57289 0.00193 0.00357 -0.22694 0.00352 R11 R12 R13 R14 R15 1 0.00193 0.22683 0.00002 -0.00360 -0.00194 R16 A1 A2 A3 A4 1 -0.57075 -0.03329 -0.03107 0.00464 0.00305 A5 A6 A7 A8 A9 1 -0.00554 0.00289 -0.09295 0.03382 0.03175 A10 A11 A12 A13 A14 1 -0.00256 -0.01755 -0.00417 -0.09094 -0.01768 A15 A16 A17 A18 A19 1 -0.00319 0.02862 0.03429 -0.00473 -0.00235 A20 A21 A22 A23 A24 1 0.00762 -0.00532 -0.02928 -0.03421 0.00433 A25 A26 A27 A28 A29 1 0.09236 0.00097 0.01914 0.09033 0.01734 A30 D1 D2 D3 D4 1 0.00295 0.09815 0.09642 -0.01869 -0.02042 D5 D6 D7 D8 D9 1 0.04583 0.09784 -0.01932 0.04575 0.09775 D10 D11 D12 D13 D14 1 -0.01940 0.00228 0.00967 0.00037 0.00195 D15 D16 D17 D18 D19 1 0.00935 0.00005 -0.00671 0.00068 -0.00862 D20 D21 D22 D23 D24 1 -0.04629 -0.04512 0.01912 0.02028 -0.09794 D25 D26 D27 D28 D29 1 -0.09677 0.01863 -0.09658 0.02009 -0.09511 D30 D31 D32 D33 D34 1 0.04738 0.04565 -0.00011 0.00849 -0.00057 D35 D36 D37 D38 D39 1 0.00150 0.01010 0.00104 -0.00754 0.00105 D40 D41 D42 1 -0.00800 -0.04665 -0.04518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06416 0.22759 -0.00003 -0.20700 2 R2 0.00417 -0.00197 0.00010 0.00479 3 R3 0.00346 -0.00356 -0.00020 0.01275 4 R4 -0.06453 -0.22779 0.00061 0.01639 5 R5 0.00000 -0.00005 -0.00031 0.01792 6 R6 0.57926 0.57289 -0.00012 0.02033 7 R7 -0.00418 0.00193 0.00000 0.02235 8 R8 -0.00346 0.00357 -0.00022 0.02695 9 R9 -0.06458 -0.22694 0.00012 0.02820 10 R10 -0.00347 0.00352 -0.00047 0.02890 11 R11 -0.00417 0.00193 -0.00004 0.02939 12 R12 0.06491 0.22683 0.00082 0.03201 13 R13 0.00000 0.00002 0.00019 0.05282 14 R14 0.00346 -0.00360 -0.00064 0.05496 15 R15 0.00417 -0.00194 -0.00011 0.05667 16 R16 -0.57931 -0.57075 0.00144 0.05708 17 A1 -0.04563 -0.03329 0.00037 0.06554 18 A2 -0.02264 -0.03107 0.00053 0.06819 19 A3 -0.01946 0.00464 -0.00008 0.06920 20 A4 0.00218 0.00305 0.00146 0.07077 21 A5 -0.01107 -0.00554 0.00212 0.08254 22 A6 0.00887 0.00289 0.00465 0.09222 23 A7 -0.10784 -0.09295 -0.00168 0.10741 24 A8 0.04580 0.03382 -0.00003 0.12156 25 A9 0.02389 0.03175 -0.00010 0.13697 26 A10 -0.04599 -0.00256 0.00039 0.15422 27 A11 -0.01013 -0.01755 0.00063 0.17537 28 A12 0.01982 -0.00417 0.00018 0.29763 29 A13 -0.10828 -0.09094 0.00171 0.30488 30 A14 -0.00904 -0.01768 -0.00147 0.36072 31 A15 -0.04627 -0.00319 -0.00005 0.38048 32 A16 0.02104 0.02862 0.00000 0.38197 33 A17 0.04567 0.03429 -0.00006 0.38235 34 A18 0.01892 -0.00473 -0.00106 0.38537 35 A19 -0.00222 -0.00235 0.00001 0.38741 36 A20 0.01109 0.00762 0.00015 0.38772 37 A21 -0.00887 -0.00532 0.00004 0.38927 38 A22 -0.02248 -0.02928 0.00097 0.38943 39 A23 -0.04599 -0.03421 -0.00020 0.41538 40 A24 -0.01946 0.00433 0.00052 0.42055 41 A25 0.10828 0.09236 -0.00061 0.42594 42 A26 0.04571 0.00097 0.00040 0.48822 43 A27 0.00988 0.01914 0.000001000.00000 44 A28 0.10796 0.09033 0.000001000.00000 45 A29 0.00921 0.01734 0.000001000.00000 46 A30 0.04664 0.00295 0.000001000.00000 47 D1 0.16642 0.09815 0.000001000.00000 48 D2 0.16461 0.09642 0.000001000.00000 49 D3 -0.01312 -0.01869 0.000001000.00000 50 D4 -0.01493 -0.02042 0.000001000.00000 51 D5 0.05557 0.04583 0.000001000.00000 52 D6 0.16635 0.09784 0.000001000.00000 53 D7 -0.01248 -0.01932 0.000001000.00000 54 D8 0.05310 0.04575 0.000001000.00000 55 D9 0.16388 0.09775 0.000001000.00000 56 D10 -0.01495 -0.01940 0.000001000.00000 57 D11 0.00165 0.00228 0.000001000.00000 58 D12 0.00039 0.00967 0.000001000.00000 59 D13 0.01120 0.00037 0.000001000.00000 60 D14 -0.00987 0.00195 0.000001000.00000 61 D15 -0.01113 0.00935 0.000001000.00000 62 D16 -0.00032 0.00005 0.000001000.00000 63 D17 0.00157 -0.00671 0.000001000.00000 64 D18 0.00031 0.00068 0.000001000.00000 65 D19 0.01112 -0.00862 0.000001000.00000 66 D20 -0.05429 -0.04629 0.000001000.00000 67 D21 -0.05252 -0.04512 0.000001000.00000 68 D22 0.01372 0.01912 0.000001000.00000 69 D23 0.01549 0.02028 0.000001000.00000 70 D24 -0.16627 -0.09794 0.000001000.00000 71 D25 -0.16450 -0.09677 0.000001000.00000 72 D26 0.01323 0.01863 0.000001000.00000 73 D27 -0.16595 -0.09658 0.000001000.00000 74 D28 0.01552 0.02009 0.000001000.00000 75 D29 -0.16365 -0.09511 0.000001000.00000 76 D30 0.05434 0.04738 0.000001000.00000 77 D31 0.05252 0.04565 0.000001000.00000 78 D32 -0.00203 -0.00011 0.000001000.00000 79 D33 -0.00140 0.00849 0.000001000.00000 80 D34 0.00981 -0.00057 0.000001000.00000 81 D35 -0.01129 0.00150 0.000001000.00000 82 D36 -0.01067 0.01010 0.000001000.00000 83 D37 0.00054 0.00104 0.000001000.00000 84 D38 -0.00022 -0.00754 0.000001000.00000 85 D39 0.00041 0.00105 0.000001000.00000 86 D40 0.01162 -0.00800 0.000001000.00000 87 D41 -0.05532 -0.04665 0.000001000.00000 88 D42 -0.05303 -0.04518 0.000001000.00000 RFO step: Lambda0=3.301046936D-09 Lambda=-4.83704505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01051227 RMS(Int)= 0.00012215 Iteration 2 RMS(Cart)= 0.00010988 RMS(Int)= 0.00004698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61280 -0.00014 0.00000 -0.00306 -0.00305 2.60975 R2 2.02938 -0.00004 0.00000 -0.00005 -0.00005 2.02933 R3 2.02972 0.00072 0.00000 0.00057 0.00057 2.03028 R4 2.61579 -0.00030 0.00000 -0.00289 -0.00288 2.61291 R5 2.03047 0.00135 0.00000 0.00498 0.00498 2.03546 R6 4.02983 -0.00078 0.00000 -0.00912 -0.00913 4.02070 R7 2.02993 -0.00004 0.00000 -0.00032 -0.00032 2.02962 R8 2.02942 0.00067 0.00000 0.00058 0.00058 2.03000 R9 2.60829 0.00082 0.00000 0.00232 0.00231 2.61059 R10 2.02980 0.00053 0.00000 0.00053 0.00053 2.03033 R11 2.02931 -0.00002 0.00000 0.00013 0.00013 2.02944 R12 2.61148 0.00042 0.00000 0.00197 0.00196 2.61344 R13 2.03583 -0.00057 0.00000 -0.00036 -0.00036 2.03547 R14 2.02948 0.00051 0.00000 0.00056 0.00056 2.03003 R15 2.02988 -0.00002 0.00000 -0.00016 -0.00016 2.02972 R16 4.03149 -0.00087 0.00000 -0.01017 -0.01016 4.02133 A1 2.09696 -0.00052 0.00000 -0.00449 -0.00451 2.09246 A2 2.05760 0.00106 0.00000 0.01515 0.01496 2.07256 A3 2.00209 -0.00011 0.00000 -0.00066 -0.00064 2.00145 A4 2.10977 0.00122 0.00000 0.00881 0.00876 2.11852 A5 2.05519 -0.00066 0.00000 -0.00408 -0.00408 2.05111 A6 2.05305 -0.00036 0.00000 -0.00168 -0.00167 2.05138 A7 1.81523 -0.00001 0.00000 -0.00517 -0.00510 1.81013 A8 2.08578 -0.00030 0.00000 0.00012 0.00008 2.08586 A9 2.06564 0.00087 0.00000 0.01232 0.01212 2.07775 A10 1.75351 0.00095 0.00000 0.00552 0.00553 1.75904 A11 1.62020 -0.00198 0.00000 -0.02393 -0.02387 1.59633 A12 1.99967 -0.00004 0.00000 -0.00009 -0.00015 1.99951 A13 1.79793 0.00010 0.00000 0.00407 0.00407 1.80200 A14 1.61925 -0.00125 0.00000 -0.00973 -0.00974 1.60951 A15 1.75106 0.00072 0.00000 0.00128 0.00129 1.75236 A16 2.06768 0.00082 0.00000 0.00457 0.00459 2.07227 A17 2.09220 -0.00058 0.00000 -0.00239 -0.00241 2.08979 A18 2.00233 -0.00001 0.00000 -0.00009 -0.00009 2.00224 A19 2.12609 0.00038 0.00000 -0.00557 -0.00554 2.12055 A20 2.04968 -0.00038 0.00000 -0.00011 -0.00014 2.04954 A21 2.04746 -0.00009 0.00000 0.00256 0.00252 2.04998 A22 2.07537 0.00069 0.00000 0.00239 0.00241 2.07778 A23 2.07978 -0.00028 0.00000 0.00329 0.00328 2.08305 A24 2.00020 0.00004 0.00000 0.00021 0.00013 2.00034 A25 1.81018 -0.00017 0.00000 -0.00622 -0.00616 1.80402 A26 1.73863 0.00129 0.00000 0.01112 0.01112 1.74975 A27 1.62957 -0.00198 0.00000 -0.02432 -0.02421 1.60536 A28 1.80212 0.00032 0.00000 0.00575 0.00574 1.80786 A29 1.61195 -0.00143 0.00000 -0.01164 -0.01163 1.60032 A30 1.76781 0.00022 0.00000 -0.00613 -0.00613 1.76168 D1 3.06123 0.00084 0.00000 0.00972 0.00972 3.07096 D2 0.30857 0.00036 0.00000 0.00147 0.00147 0.31003 D3 -0.62681 0.00167 0.00000 0.02947 0.02955 -0.59725 D4 2.90371 0.00119 0.00000 0.02122 0.02129 2.92500 D5 -1.10457 0.00038 0.00000 -0.00621 -0.00617 -1.11074 D6 -3.03970 -0.00065 0.00000 -0.00953 -0.00952 -3.04923 D7 0.65986 -0.00167 0.00000 -0.03339 -0.03345 0.62640 D8 1.64856 0.00080 0.00000 0.00152 0.00158 1.65013 D9 -0.28657 -0.00023 0.00000 -0.00180 -0.00178 -0.28835 D10 -2.87020 -0.00125 0.00000 -0.02566 -0.02571 -2.89591 D11 -0.03609 -0.00026 0.00000 -0.00082 -0.00080 -0.03689 D12 2.05950 0.00024 0.00000 0.00185 0.00187 2.06137 D13 -2.20342 0.00005 0.00000 -0.00026 -0.00023 -2.20365 D14 2.13186 -0.00019 0.00000 -0.00036 -0.00037 2.13149 D15 -2.05574 0.00031 0.00000 0.00231 0.00231 -2.05343 D16 -0.03547 0.00012 0.00000 0.00021 0.00021 -0.03526 D17 -2.13323 -0.00055 0.00000 -0.00513 -0.00519 -2.13842 D18 -0.03764 -0.00005 0.00000 -0.00246 -0.00251 -0.04015 D19 1.98263 -0.00024 0.00000 -0.00456 -0.00461 1.97802 D20 1.15272 -0.00079 0.00000 -0.00631 -0.00632 1.14640 D21 -1.61386 -0.00050 0.00000 0.00247 0.00245 -1.61141 D22 -0.60098 0.00037 0.00000 0.00129 0.00128 -0.59970 D23 2.91563 0.00066 0.00000 0.01006 0.01005 2.92568 D24 3.07574 -0.00009 0.00000 -0.00298 -0.00299 3.07274 D25 0.30916 0.00020 0.00000 0.00579 0.00578 0.31494 D26 0.63586 -0.00054 0.00000 -0.00718 -0.00718 0.62868 D27 -3.05519 0.00036 0.00000 0.00448 0.00449 -3.05070 D28 -2.88030 -0.00089 0.00000 -0.01648 -0.01649 -2.89679 D29 -0.28816 0.00002 0.00000 -0.00482 -0.00483 -0.29299 D30 1.14289 -0.00041 0.00000 0.00235 0.00232 1.14521 D31 -1.60978 -0.00089 0.00000 -0.00590 -0.00594 -1.61572 D32 -0.04586 0.00032 0.00000 0.00776 0.00773 -0.03813 D33 -2.14811 -0.00004 0.00000 0.00766 0.00764 -2.14047 D34 2.11632 0.00024 0.00000 0.01112 0.01105 2.12737 D35 -2.21792 0.00042 0.00000 0.01041 0.01042 -2.20750 D36 1.96302 0.00006 0.00000 0.01031 0.01032 1.97334 D37 -0.05573 0.00033 0.00000 0.01377 0.01373 -0.04200 D38 2.04476 0.00077 0.00000 0.01472 0.01481 2.05957 D39 -0.05749 0.00041 0.00000 0.01462 0.01472 -0.04277 D40 -2.07624 0.00069 0.00000 0.01808 0.01813 -2.05811 D41 -1.11427 0.00073 0.00000 0.00241 0.00241 -1.11186 D42 1.65275 0.00038 0.00000 -0.00689 -0.00690 1.64585 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.050030 0.001800 NO RMS Displacement 0.010538 0.001200 NO Predicted change in Energy=-2.436996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037688 -0.527770 0.166089 2 6 0 0.088087 0.340442 1.232676 3 6 0 1.175322 0.281333 2.084885 4 6 0 1.001950 -1.635716 2.991428 5 6 0 -0.165635 -2.137575 2.449825 6 6 0 -0.271462 -2.424951 1.101188 7 1 0 -0.922604 -0.503964 -0.441830 8 1 0 -0.808979 0.808703 1.601708 9 1 0 -1.079081 -1.965697 2.994134 10 1 0 0.582608 -2.820845 0.583656 11 1 0 -1.219390 -2.733712 0.701507 12 1 0 0.850294 -0.848329 -0.346767 13 1 0 1.201752 0.912695 2.953342 14 1 0 2.140360 0.034360 1.682795 15 1 0 1.941574 -1.959769 2.583460 16 1 0 1.033322 -1.362820 4.029635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381021 0.000000 3 C 2.409942 1.382691 0.000000 4 C 3.207948 2.798849 2.127664 0.000000 5 C 2.797015 2.772434 2.789706 1.381467 0.000000 6 C 2.127994 2.791767 3.222548 2.411945 1.382970 7 H 1.073875 2.130372 3.376725 4.095367 3.406370 8 H 2.107617 1.077116 2.109272 3.344543 3.132690 9 H 3.339157 3.127825 3.310318 2.107033 1.077125 10 H 2.411913 3.264891 3.496928 2.716200 2.123515 11 H 2.559155 3.382611 4.091317 3.373972 2.126592 12 H 1.074380 2.118673 2.700873 3.433151 3.242715 13 H 3.373415 2.128007 1.074027 2.556516 3.380447 14 H 2.712984 2.123233 1.074231 2.407831 3.259332 15 H 3.436828 3.248231 2.420384 1.074402 2.118916 16 H 4.095285 3.408453 2.550579 1.073933 2.129212 6 7 8 9 10 6 C 0.000000 7 H 2.548545 0.000000 8 H 3.316016 2.431471 0.000000 9 H 2.108651 3.737244 3.115943 0.000000 10 H 1.074247 2.947070 4.018279 3.050065 0.000000 11 H 1.074079 2.523307 3.677976 2.421915 1.807949 12 H 2.416744 1.808533 3.048852 4.016544 2.197309 13 H 4.091542 4.248176 2.425029 3.672738 4.465207 14 H 3.493331 3.766374 3.050374 4.010566 3.433204 15 H 2.703896 4.413079 4.024154 3.048450 2.566604 16 H 3.377334 4.955530 3.742248 2.428574 3.768787 11 12 13 14 15 11 H 0.000000 12 H 2.989505 0.000000 13 H 4.922294 3.757053 0.000000 14 H 4.462406 2.561744 1.807415 0.000000 15 H 3.759312 3.318498 2.989181 2.197104 0.000000 16 H 4.246233 4.410340 2.522845 2.947084 1.809058 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050435 -1.211576 0.196985 2 6 0 1.386946 -0.019887 -0.414452 3 6 0 1.076750 1.197970 0.162122 4 6 0 -1.050590 1.212599 0.196245 5 6 0 -1.385204 0.019810 -0.415096 6 6 0 -1.077224 -1.198947 0.161435 7 1 0 1.244423 -2.142507 -0.301957 8 1 0 1.561383 -0.037659 -1.477201 9 1 0 -1.553651 0.037577 -1.478819 10 1 0 -1.127381 -1.298049 1.229924 11 1 0 -1.277330 -2.103781 -0.381594 12 1 0 1.069320 -1.265277 1.269856 13 1 0 1.275347 2.104878 -0.377889 14 1 0 1.122000 1.295630 1.230947 15 1 0 -1.074597 1.267715 1.268965 16 1 0 -1.246196 2.141659 -0.305668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366480 3.7868308 2.3935921 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1513442646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602694717 A.U. after 12 cycles Convg = 0.3417D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640392 0.000064973 -0.000523898 2 6 0.000595945 0.000482555 0.000289302 3 6 -0.000175937 0.000678091 0.000285971 4 6 -0.000598629 -0.000332552 0.000670220 5 6 -0.000006170 -0.000437362 -0.000698806 6 6 -0.000712592 -0.000582806 0.001048437 7 1 0.000102854 0.000746348 -0.000159094 8 1 0.000477706 -0.000408030 -0.000113412 9 1 0.000474084 -0.000071898 -0.000320526 10 1 0.000256740 0.000365606 0.000123466 11 1 0.000149734 -0.000569246 0.000014964 12 1 -0.000009812 -0.000070944 -0.000017926 13 1 0.000186402 0.000623859 -0.000417365 14 1 -0.000165195 -0.000227812 -0.000298692 15 1 0.000094244 0.000237056 -0.000021683 16 1 -0.000028980 -0.000497837 0.000139043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048437 RMS 0.000420261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001090419 RMS 0.000308224 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.20697 0.00247 0.01436 0.01722 0.01772 Eigenvalues --- 0.02010 0.02237 0.02691 0.02849 0.02931 Eigenvalues --- 0.03022 0.03424 0.05123 0.05395 0.05629 Eigenvalues --- 0.05666 0.06469 0.06839 0.06925 0.07051 Eigenvalues --- 0.08328 0.08987 0.10713 0.12160 0.13766 Eigenvalues --- 0.15479 0.17594 0.29553 0.29771 0.36088 Eigenvalues --- 0.38048 0.38197 0.38234 0.38541 0.38741 Eigenvalues --- 0.38772 0.38927 0.38946 0.41414 0.41796 Eigenvalues --- 0.42254 0.486761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22778 -0.00198 -0.00354 -0.22804 -0.00010 R6 R7 R8 R9 R10 1 0.57322 0.00194 0.00358 -0.22671 0.00352 R11 R12 R13 R14 R15 1 0.00192 0.22665 -0.00001 -0.00360 -0.00193 R16 A1 A2 A3 A4 1 -0.57050 -0.03330 -0.02932 0.00530 0.00265 A5 A6 A7 A8 A9 1 -0.00535 0.00304 -0.09304 0.03361 0.02947 A10 A11 A12 A13 A14 1 -0.00247 -0.01624 -0.00494 -0.09085 -0.01767 A15 A16 A17 A18 A19 1 -0.00333 0.02844 0.03414 -0.00484 -0.00195 A20 A21 A22 A23 A24 1 0.00737 -0.00535 -0.02860 -0.03391 0.00481 A25 A26 A27 A28 A29 1 0.09258 0.00124 0.01801 0.09030 0.01718 A30 D1 D2 D3 D4 1 0.00281 0.09800 0.09642 -0.01984 -0.02142 D5 D6 D7 D8 D9 1 0.04597 0.09811 -0.01958 0.04580 0.09794 D10 D11 D12 D13 D14 1 -0.01976 0.00215 0.01008 0.00076 0.00128 D15 D16 D17 D18 D19 1 0.00921 -0.00011 -0.00770 0.00023 -0.00909 D20 D21 D22 D23 D24 1 -0.04622 -0.04532 0.01959 0.02050 -0.09785 D25 D26 D27 D28 D29 1 -0.09694 0.01877 -0.09680 0.02054 -0.09504 D30 D31 D32 D33 D34 1 0.04708 0.04550 -0.00013 0.00869 -0.00051 D35 D36 D37 D38 D39 1 0.00059 0.00941 0.00020 -0.00891 -0.00009 D40 D41 D42 1 -0.00929 -0.04662 -0.04485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06431 0.22778 -0.00003 -0.20697 2 R2 0.00417 -0.00198 0.00039 0.00247 3 R3 0.00346 -0.00354 -0.00003 0.01436 4 R4 -0.06479 -0.22804 0.00008 0.01722 5 R5 0.00000 -0.00010 0.00020 0.01772 6 R6 0.57937 0.57322 0.00012 0.02010 7 R7 -0.00418 0.00194 -0.00001 0.02237 8 R8 -0.00347 0.00358 -0.00004 0.02691 9 R9 -0.06431 -0.22671 -0.00008 0.02849 10 R10 -0.00347 0.00352 0.00001 0.02931 11 R11 -0.00417 0.00192 0.00023 0.03022 12 R12 0.06479 0.22665 0.00015 0.03424 13 R13 0.00000 -0.00001 0.00048 0.05123 14 R14 0.00346 -0.00360 -0.00023 0.05395 15 R15 0.00417 -0.00193 -0.00015 0.05629 16 R16 -0.57944 -0.57050 0.00001 0.05666 17 A1 -0.04547 -0.03330 0.00037 0.06469 18 A2 -0.02032 -0.02932 0.00028 0.06839 19 A3 -0.01819 0.00530 -0.00004 0.06925 20 A4 0.00198 0.00265 -0.00004 0.07051 21 A5 -0.01087 -0.00535 -0.00027 0.08328 22 A6 0.00886 0.00304 -0.00036 0.08987 23 A7 -0.10803 -0.09304 -0.00002 0.10713 24 A8 0.04538 0.03361 0.00002 0.12160 25 A9 0.02143 0.02947 0.00030 0.13766 26 A10 -0.04598 -0.00247 -0.00012 0.15479 27 A11 -0.00901 -0.01624 -0.00037 0.17594 28 A12 0.01830 -0.00494 0.00173 0.29553 29 A13 -0.10818 -0.09085 0.00026 0.29771 30 A14 -0.00883 -0.01767 0.00007 0.36088 31 A15 -0.04636 -0.00333 -0.00001 0.38048 32 A16 0.02068 0.02844 0.00000 0.38197 33 A17 0.04563 0.03414 0.00002 0.38234 34 A18 0.01852 -0.00484 0.00000 0.38541 35 A19 -0.00199 -0.00195 0.00007 0.38741 36 A20 0.01085 0.00737 0.00004 0.38772 37 A21 -0.00884 -0.00535 0.00000 0.38927 38 A22 -0.02175 -0.02860 -0.00002 0.38946 39 A23 -0.04550 -0.03391 -0.00139 0.41414 40 A24 -0.01861 0.00481 0.00113 0.41796 41 A25 0.10819 0.09258 -0.00008 0.42254 42 A26 0.04611 0.00124 -0.00091 0.48676 43 A27 0.00875 0.01801 0.000001000.00000 44 A28 0.10812 0.09030 0.000001000.00000 45 A29 0.00897 0.01718 0.000001000.00000 46 A30 0.04622 0.00281 0.000001000.00000 47 D1 0.16624 0.09800 0.000001000.00000 48 D2 0.16452 0.09642 0.000001000.00000 49 D3 -0.01403 -0.01984 0.000001000.00000 50 D4 -0.01575 -0.02142 0.000001000.00000 51 D5 0.05528 0.04597 0.000001000.00000 52 D6 0.16645 0.09811 0.000001000.00000 53 D7 -0.01343 -0.01958 0.000001000.00000 54 D8 0.05288 0.04580 0.000001000.00000 55 D9 0.16405 0.09794 0.000001000.00000 56 D10 -0.01583 -0.01976 0.000001000.00000 57 D11 0.00170 0.00215 0.000001000.00000 58 D12 0.00098 0.01008 0.000001000.00000 59 D13 0.01193 0.00076 0.000001000.00000 60 D14 -0.01061 0.00128 0.000001000.00000 61 D15 -0.01133 0.00921 0.000001000.00000 62 D16 -0.00038 -0.00011 0.000001000.00000 63 D17 0.00069 -0.00770 0.000001000.00000 64 D18 -0.00003 0.00023 0.000001000.00000 65 D19 0.01092 -0.00909 0.000001000.00000 66 D20 -0.05441 -0.04622 0.000001000.00000 67 D21 -0.05263 -0.04532 0.000001000.00000 68 D22 0.01388 0.01959 0.000001000.00000 69 D23 0.01566 0.02050 0.000001000.00000 70 D24 -0.16620 -0.09785 0.000001000.00000 71 D25 -0.16442 -0.09694 0.000001000.00000 72 D26 0.01345 0.01877 0.000001000.00000 73 D27 -0.16625 -0.09680 0.000001000.00000 74 D28 0.01580 0.02054 0.000001000.00000 75 D29 -0.16390 -0.09504 0.000001000.00000 76 D30 0.05424 0.04708 0.000001000.00000 77 D31 0.05252 0.04550 0.000001000.00000 78 D32 -0.00162 -0.00013 0.000001000.00000 79 D33 -0.00066 0.00869 0.000001000.00000 80 D34 0.01063 -0.00051 0.000001000.00000 81 D35 -0.01194 0.00059 0.000001000.00000 82 D36 -0.01097 0.00941 0.000001000.00000 83 D37 0.00031 0.00020 0.000001000.00000 84 D38 -0.00096 -0.00891 0.000001000.00000 85 D39 0.00000 -0.00009 0.000001000.00000 86 D40 0.01129 -0.00929 0.000001000.00000 87 D41 -0.05525 -0.04662 0.000001000.00000 88 D42 -0.05291 -0.04485 0.000001000.00000 RFO step: Lambda0=5.873215886D-09 Lambda=-9.67447908D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01843362 RMS(Int)= 0.00014484 Iteration 2 RMS(Cart)= 0.00018306 RMS(Int)= 0.00004180 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60975 0.00030 0.00000 0.00514 0.00514 2.61489 R2 2.02933 0.00002 0.00000 0.00038 0.00038 2.02971 R3 2.03028 0.00002 0.00000 -0.00015 -0.00015 2.03013 R4 2.61291 -0.00033 0.00000 -0.00133 -0.00134 2.61156 R5 2.03546 -0.00061 0.00000 -0.00029 -0.00029 2.03517 R6 4.02070 0.00105 0.00000 -0.00627 -0.00627 4.01443 R7 2.02962 0.00003 0.00000 0.00004 0.00004 2.02966 R8 2.03000 0.00002 0.00000 0.00036 0.00036 2.03036 R9 2.61059 0.00003 0.00000 0.00137 0.00138 2.61197 R10 2.03033 0.00002 0.00000 -0.00034 -0.00034 2.02999 R11 2.02944 0.00001 0.00000 -0.00003 -0.00003 2.02941 R12 2.61344 -0.00063 0.00000 -0.00485 -0.00486 2.60858 R13 2.03547 -0.00058 0.00000 0.00038 0.00038 2.03585 R14 2.03003 0.00001 0.00000 0.00017 0.00017 2.03020 R15 2.02972 0.00003 0.00000 -0.00037 -0.00037 2.02935 R16 4.02133 0.00109 0.00000 -0.00640 -0.00640 4.01493 A1 2.09246 -0.00015 0.00000 -0.00868 -0.00869 2.08376 A2 2.07256 -0.00012 0.00000 0.00184 0.00184 2.07440 A3 2.00145 0.00005 0.00000 0.00073 0.00070 2.00214 A4 2.11852 0.00052 0.00000 -0.00154 -0.00162 2.11690 A5 2.05111 -0.00024 0.00000 -0.00139 -0.00136 2.04975 A6 2.05138 -0.00026 0.00000 0.00163 0.00166 2.05304 A7 1.81013 -0.00017 0.00000 -0.00353 -0.00367 1.80646 A8 2.08586 -0.00021 0.00000 0.00075 0.00077 2.08663 A9 2.07775 -0.00007 0.00000 -0.00717 -0.00717 2.07059 A10 1.75904 0.00070 0.00000 0.00358 0.00365 1.76270 A11 1.59633 -0.00015 0.00000 0.00940 0.00943 1.60576 A12 1.99951 0.00009 0.00000 0.00179 0.00174 2.00125 A13 1.80200 0.00022 0.00000 0.00564 0.00551 1.80751 A14 1.60951 -0.00040 0.00000 -0.01251 -0.01249 1.59702 A15 1.75236 0.00040 0.00000 0.00059 0.00066 1.75302 A16 2.07227 -0.00004 0.00000 0.00664 0.00666 2.07893 A17 2.08979 -0.00008 0.00000 -0.00151 -0.00150 2.08829 A18 2.00224 -0.00001 0.00000 -0.00223 -0.00226 1.99997 A19 2.12055 0.00047 0.00000 -0.00112 -0.00119 2.11936 A20 2.04954 -0.00021 0.00000 -0.00078 -0.00074 2.04879 A21 2.04998 -0.00025 0.00000 0.00179 0.00181 2.05179 A22 2.07778 0.00000 0.00000 -0.00291 -0.00291 2.07487 A23 2.08305 -0.00011 0.00000 0.00831 0.00833 2.09138 A24 2.00034 0.00004 0.00000 -0.00106 -0.00109 1.99924 A25 1.80402 0.00003 0.00000 0.00359 0.00346 1.80748 A26 1.74975 0.00060 0.00000 0.00954 0.00963 1.75938 A27 1.60536 -0.00020 0.00000 -0.00054 -0.00051 1.60485 A28 1.80786 0.00001 0.00000 -0.00144 -0.00158 1.80629 A29 1.60032 -0.00038 0.00000 -0.00146 -0.00142 1.59890 A30 1.76168 0.00050 0.00000 -0.00630 -0.00622 1.75545 D1 3.07096 0.00040 0.00000 -0.00169 -0.00176 3.06920 D2 0.31003 0.00042 0.00000 0.00178 0.00174 0.31177 D3 -0.59725 -0.00003 0.00000 -0.01415 -0.01415 -0.61140 D4 2.92500 -0.00002 0.00000 -0.01068 -0.01065 2.91436 D5 -1.11074 0.00030 0.00000 -0.01221 -0.01216 -1.12290 D6 -3.04923 -0.00036 0.00000 -0.01455 -0.01450 -3.06373 D7 0.62640 -0.00001 0.00000 -0.00557 -0.00557 0.62083 D8 1.65013 0.00029 0.00000 -0.01631 -0.01630 1.63384 D9 -0.28835 -0.00037 0.00000 -0.01865 -0.01864 -0.30699 D10 -2.89591 -0.00002 0.00000 -0.00967 -0.00971 -2.90562 D11 -0.03689 0.00016 0.00000 0.02873 0.02873 -0.00816 D12 2.06137 0.00004 0.00000 0.03299 0.03297 2.09434 D13 -2.20365 0.00000 0.00000 0.02799 0.02799 -2.17565 D14 2.13149 0.00017 0.00000 0.02967 0.02967 2.16116 D15 -2.05343 0.00005 0.00000 0.03393 0.03390 -2.01953 D16 -0.03526 0.00000 0.00000 0.02894 0.02893 -0.00634 D17 -2.13842 0.00031 0.00000 0.03403 0.03405 -2.10436 D18 -0.04015 0.00019 0.00000 0.03829 0.03829 -0.00186 D19 1.97802 0.00015 0.00000 0.03329 0.03331 2.01133 D20 1.14640 -0.00033 0.00000 -0.01320 -0.01326 1.13314 D21 -1.61141 -0.00032 0.00000 -0.01328 -0.01331 -1.62472 D22 -0.59970 0.00003 0.00000 -0.00393 -0.00394 -0.60364 D23 2.92568 0.00004 0.00000 -0.00402 -0.00399 2.92169 D24 3.07274 0.00029 0.00000 -0.00924 -0.00929 3.06345 D25 0.31494 0.00029 0.00000 -0.00932 -0.00934 0.30559 D26 0.62868 -0.00010 0.00000 -0.01455 -0.01455 0.61412 D27 -3.05070 -0.00023 0.00000 -0.00609 -0.00604 -3.05674 D28 -2.89679 -0.00010 0.00000 -0.01500 -0.01504 -2.91183 D29 -0.29299 -0.00022 0.00000 -0.00654 -0.00652 -0.29951 D30 1.14521 -0.00029 0.00000 -0.01202 -0.01206 1.13315 D31 -1.61572 -0.00027 0.00000 -0.00856 -0.00856 -1.62428 D32 -0.03813 0.00018 0.00000 0.02778 0.02778 -0.01035 D33 -2.14047 0.00029 0.00000 0.03150 0.03151 -2.10896 D34 2.12737 0.00028 0.00000 0.03371 0.03372 2.16109 D35 -2.20750 0.00009 0.00000 0.03201 0.03199 -2.17551 D36 1.97334 0.00020 0.00000 0.03573 0.03573 2.00907 D37 -0.04200 0.00018 0.00000 0.03794 0.03793 -0.00407 D38 2.05957 0.00001 0.00000 0.03018 0.03017 2.08974 D39 -0.04277 0.00012 0.00000 0.03390 0.03390 -0.00887 D40 -2.05811 0.00010 0.00000 0.03611 0.03610 -2.02201 D41 -1.11186 0.00035 0.00000 -0.01095 -0.01093 -1.12279 D42 1.64585 0.00035 0.00000 -0.01141 -0.01141 1.63444 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.058120 0.001800 NO RMS Displacement 0.018431 0.001200 NO Predicted change in Energy=-4.980761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049316 -0.528638 0.171077 2 6 0 0.091280 0.340275 1.238770 3 6 0 1.186197 0.273279 2.079327 4 6 0 0.989916 -1.631756 2.998652 5 6 0 -0.170531 -2.140262 2.446161 6 6 0 -0.260423 -2.428150 1.099110 7 1 0 -0.943822 -0.494000 -0.422474 8 1 0 -0.800896 0.810032 1.617191 9 1 0 -1.089707 -1.972274 2.982378 10 1 0 0.606780 -2.806822 0.590419 11 1 0 -1.197135 -2.748064 0.682630 12 1 0 0.829796 -0.844622 -0.359431 13 1 0 1.232508 0.912764 2.941009 14 1 0 2.141471 0.014839 1.660949 15 1 0 1.938288 -1.949862 2.607045 16 1 0 1.006025 -1.350354 4.034919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383743 0.000000 3 C 2.410598 1.381981 0.000000 4 C 3.208123 2.791710 2.124346 0.000000 5 C 2.790704 2.771174 2.792931 1.382195 0.000000 6 C 2.124607 2.794168 3.217337 2.409534 1.380401 7 H 1.074079 2.127717 3.374123 4.091203 3.396649 8 H 2.109065 1.076964 2.109553 3.328329 3.128704 9 H 3.327147 3.127744 3.322311 2.107380 1.077327 10 H 2.407578 3.254277 3.469812 2.706873 2.119503 11 H 2.550495 3.392217 4.093843 3.375395 2.129173 12 H 1.074301 2.122177 2.706339 3.452817 3.248182 13 H 3.375386 2.127854 1.074049 2.556708 3.396227 14 H 2.704557 2.118355 1.074420 2.413877 3.256742 15 H 3.450273 3.244741 2.405511 1.074223 2.123500 16 H 4.088794 3.393146 2.548134 1.073916 2.128941 6 7 8 9 10 6 C 0.000000 7 H 2.554053 0.000000 8 H 3.323604 2.425111 0.000000 9 H 2.107661 3.714780 3.112615 0.000000 10 H 1.074337 2.963017 4.014654 3.048936 0.000000 11 H 1.073885 2.523138 3.700062 2.429450 1.807226 12 H 2.413189 1.809042 3.050258 4.015443 2.191388 13 H 4.096723 4.245988 2.428534 3.703760 4.444337 14 H 3.471736 3.757473 3.048240 4.016877 3.385717 15 H 2.708681 4.427649 4.012475 3.051251 2.563996 16 H 3.374094 4.940000 3.711824 2.426257 3.761021 11 12 13 14 15 11 H 0.000000 12 H 2.969416 0.000000 13 H 4.940151 3.760783 0.000000 14 H 4.442637 2.557558 1.808600 0.000000 15 H 3.764488 3.354146 2.967202 2.190076 0.000000 16 H 4.247981 4.426866 2.523814 2.964578 1.807581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037380 1.223063 0.183936 2 6 0 -1.385159 0.025653 -0.416066 3 6 0 -1.085133 -1.187044 0.174882 4 6 0 1.038898 -1.222569 0.183542 5 6 0 1.385539 -0.025660 -0.414547 6 6 0 1.086891 1.186470 0.174569 7 1 0 -1.225149 2.145714 -0.332885 8 1 0 -1.555766 0.034465 -1.479394 9 1 0 1.556090 -0.034293 -1.478254 10 1 0 1.123174 1.265929 1.245349 11 1 0 1.297541 2.100655 -0.348042 12 1 0 -1.068009 1.294157 1.255444 13 1 0 -1.303139 -2.099531 -0.348015 14 1 0 -1.128328 -1.262671 1.245767 15 1 0 1.061455 -1.297305 1.254925 16 1 0 1.220190 -2.146595 -0.332796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390749 3.7932840 2.3967592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2456446154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602717511 A.U. after 14 cycles Convg = 0.5657D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000944768 0.002569961 0.000666779 2 6 0.000212681 -0.001237396 -0.001635033 3 6 -0.000337865 0.001541283 -0.000406909 4 6 -0.000270510 0.000336363 0.000937471 5 6 0.000473416 -0.000065881 0.001666724 6 6 -0.000303386 -0.000475771 -0.001599531 7 1 0.000217851 0.000037370 -0.000358815 8 1 0.000485245 -0.000196401 -0.000094523 9 1 0.000595410 -0.000219984 -0.000400028 10 1 0.000093302 -0.000030229 0.000165826 11 1 -0.000103714 -0.000650843 0.000578427 12 1 0.000041354 -0.000027440 0.000118257 13 1 0.000168460 0.000190477 -0.000127709 14 1 0.000029242 -0.000364112 0.000339710 15 1 -0.000286108 -0.000691372 -0.000116532 16 1 -0.000070610 -0.000716025 0.000265884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569961 RMS 0.000723605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001447434 RMS 0.000418058 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.20697 0.00052 0.01391 0.01702 0.01994 Eigenvalues --- 0.02012 0.02238 0.02707 0.02863 0.02931 Eigenvalues --- 0.03159 0.03679 0.04856 0.05394 0.05664 Eigenvalues --- 0.05720 0.06395 0.06884 0.06925 0.07051 Eigenvalues --- 0.08201 0.09033 0.10701 0.12148 0.13815 Eigenvalues --- 0.15473 0.17442 0.26385 0.29763 0.36091 Eigenvalues --- 0.38048 0.38197 0.38234 0.38539 0.38742 Eigenvalues --- 0.38772 0.38927 0.38944 0.39910 0.41630 Eigenvalues --- 0.42262 0.483331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22773 -0.00199 -0.00354 -0.22801 -0.00013 R6 R7 R8 R9 R10 1 0.57352 0.00194 0.00358 -0.22675 0.00351 R11 R12 R13 R14 R15 1 0.00191 0.22665 0.00000 -0.00361 -0.00193 R16 A1 A2 A3 A4 1 -0.57023 -0.03359 -0.03011 0.00486 0.00141 A5 A6 A7 A8 A9 1 -0.00472 0.00364 -0.09338 0.03426 0.02971 A10 A11 A12 A13 A14 1 -0.00250 -0.01648 -0.00454 -0.09058 -0.01761 A15 A16 A17 A18 A19 1 -0.00336 0.02819 0.03385 -0.00505 -0.00069 A20 A21 A22 A23 A24 1 0.00675 -0.00596 -0.02783 -0.03388 0.00517 A25 A26 A27 A28 A29 1 0.09227 0.00151 0.01833 0.09043 0.01702 A30 D1 D2 D3 D4 1 0.00244 0.09775 0.09605 -0.01945 -0.02115 D5 D6 D7 D8 D9 1 0.04565 0.09790 -0.01954 0.04559 0.09784 D10 D11 D12 D13 D14 1 -0.01959 0.00131 0.00990 0.00053 0.00079 D15 D16 D17 D18 D19 1 0.00938 0.00001 -0.00803 0.00056 -0.00880 D20 D21 D22 D23 D24 1 -0.04645 -0.04549 0.01985 0.02081 -0.09796 D25 D26 D27 D28 D29 1 -0.09700 0.01879 -0.09701 0.02051 -0.09529 D30 D31 D32 D33 D34 1 0.04763 0.04593 0.00082 0.00925 -0.00009 D35 D36 D37 D38 D39 1 0.00088 0.00931 -0.00003 -0.00847 -0.00005 D40 D41 D42 1 -0.00938 -0.04633 -0.04462 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.22773 0.00001 -0.20697 2 R2 0.00417 -0.00199 0.00041 0.00052 3 R3 0.00346 -0.00354 -0.00020 0.01391 4 R4 -0.06456 -0.22801 0.00063 0.01702 5 R5 0.00000 -0.00013 0.00099 0.01994 6 R6 0.57934 0.57352 0.00031 0.02012 7 R7 -0.00418 0.00194 -0.00007 0.02238 8 R8 -0.00347 0.00358 -0.00008 0.02707 9 R9 -0.06455 -0.22675 0.00036 0.02863 10 R10 -0.00347 0.00351 0.00000 0.02931 11 R11 -0.00417 0.00191 0.00036 0.03159 12 R12 0.06459 0.22665 -0.00059 0.03679 13 R13 0.00000 0.00000 -0.00004 0.04856 14 R14 0.00346 -0.00361 -0.00012 0.05394 15 R15 0.00417 -0.00193 0.00002 0.05664 16 R16 -0.57945 -0.57023 -0.00053 0.05720 17 A1 -0.04617 -0.03359 -0.00017 0.06395 18 A2 -0.02130 -0.03011 -0.00039 0.06884 19 A3 -0.01880 0.00486 -0.00009 0.06925 20 A4 0.00073 0.00141 -0.00008 0.07051 21 A5 -0.01023 -0.00472 -0.00054 0.08201 22 A6 0.00947 0.00364 0.00014 0.09033 23 A7 -0.10811 -0.09338 -0.00008 0.10701 24 A8 0.04617 0.03426 -0.00004 0.12148 25 A9 0.02172 0.02971 -0.00078 0.13815 26 A10 -0.04615 -0.00250 0.00018 0.15473 27 A11 -0.00937 -0.01648 -0.00071 0.17442 28 A12 0.01901 -0.00454 0.00224 0.26385 29 A13 -0.10808 -0.09058 0.00002 0.29763 30 A14 -0.00867 -0.01761 -0.00039 0.36091 31 A15 -0.04609 -0.00336 0.00002 0.38048 32 A16 0.02035 0.02819 -0.00001 0.38197 33 A17 0.04537 0.03385 -0.00009 0.38234 34 A18 0.01792 -0.00505 0.00017 0.38539 35 A19 -0.00075 -0.00069 -0.00015 0.38742 36 A20 0.01022 0.00675 -0.00007 0.38772 37 A21 -0.00947 -0.00596 -0.00001 0.38927 38 A22 -0.02081 -0.02783 -0.00010 0.38944 39 A23 -0.04529 -0.03388 -0.00136 0.39910 40 A24 -0.01814 0.00517 -0.00061 0.41630 41 A25 0.10829 0.09227 0.00186 0.42262 42 A26 0.04641 0.00151 -0.00043 0.48333 43 A27 0.00900 0.01833 0.000001000.00000 44 A28 0.10807 0.09043 0.000001000.00000 45 A29 0.00890 0.01702 0.000001000.00000 46 A30 0.04581 0.00244 0.000001000.00000 47 D1 0.16595 0.09775 0.000001000.00000 48 D2 0.16405 0.09605 0.000001000.00000 49 D3 -0.01370 -0.01945 0.000001000.00000 50 D4 -0.01560 -0.02115 0.000001000.00000 51 D5 0.05497 0.04565 0.000001000.00000 52 D6 0.16620 0.09790 0.000001000.00000 53 D7 -0.01326 -0.01954 0.000001000.00000 54 D8 0.05272 0.04559 0.000001000.00000 55 D9 0.16394 0.09784 0.000001000.00000 56 D10 -0.01552 -0.01959 0.000001000.00000 57 D11 0.00051 0.00131 0.000001000.00000 58 D12 0.00055 0.00990 0.000001000.00000 59 D13 0.01165 0.00053 0.000001000.00000 60 D14 -0.01122 0.00079 0.000001000.00000 61 D15 -0.01118 0.00938 0.000001000.00000 62 D16 -0.00007 0.00001 0.000001000.00000 63 D17 0.00004 -0.00803 0.000001000.00000 64 D18 0.00008 0.00056 0.000001000.00000 65 D19 0.01119 -0.00880 0.000001000.00000 66 D20 -0.05495 -0.04645 0.000001000.00000 67 D21 -0.05298 -0.04549 0.000001000.00000 68 D22 0.01392 0.01985 0.000001000.00000 69 D23 0.01589 0.02081 0.000001000.00000 70 D24 -0.16639 -0.09796 0.000001000.00000 71 D25 -0.16442 -0.09700 0.000001000.00000 72 D26 0.01371 0.01879 0.000001000.00000 73 D27 -0.16643 -0.09701 0.000001000.00000 74 D28 0.01588 0.02051 0.000001000.00000 75 D29 -0.16426 -0.09529 0.000001000.00000 76 D30 0.05491 0.04763 0.000001000.00000 77 D31 0.05301 0.04593 0.000001000.00000 78 D32 -0.00041 0.00082 0.000001000.00000 79 D33 0.00004 0.00925 0.000001000.00000 80 D34 0.01118 -0.00009 0.000001000.00000 81 D35 -0.01165 0.00088 0.000001000.00000 82 D36 -0.01120 0.00931 0.000001000.00000 83 D37 -0.00006 -0.00003 0.000001000.00000 84 D38 -0.00041 -0.00847 0.000001000.00000 85 D39 0.00004 -0.00005 0.000001000.00000 86 D40 0.01118 -0.00938 0.000001000.00000 87 D41 -0.05468 -0.04633 0.000001000.00000 88 D42 -0.05251 -0.04462 0.000001000.00000 RFO step: Lambda0=1.566250879D-10 Lambda=-3.45004596D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.03880150 RMS(Int)= 0.00063175 Iteration 2 RMS(Cart)= 0.00080010 RMS(Int)= 0.00017492 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61489 -0.00141 0.00000 -0.00950 -0.00950 2.60539 R2 2.02971 0.00002 0.00000 -0.00013 -0.00013 2.02959 R3 2.03013 -0.00002 0.00000 -0.00086 -0.00086 2.02927 R4 2.61156 0.00034 0.00000 -0.00171 -0.00169 2.60988 R5 2.03517 -0.00052 0.00000 -0.00084 -0.00084 2.03433 R6 4.01443 0.00145 0.00000 0.01287 0.01288 4.02731 R7 2.02966 0.00002 0.00000 -0.00079 -0.00079 2.02887 R8 2.03036 -0.00002 0.00000 -0.00014 -0.00014 2.03022 R9 2.61197 -0.00044 0.00000 0.00024 0.00022 2.61219 R10 2.02999 -0.00001 0.00000 -0.00023 -0.00023 2.02976 R11 2.02941 0.00007 0.00000 0.00072 0.00072 2.03013 R12 2.60858 0.00131 0.00000 0.00817 0.00816 2.61674 R13 2.03585 -0.00074 0.00000 -0.00091 -0.00091 2.03494 R14 2.03020 0.00001 0.00000 0.00052 0.00052 2.03072 R15 2.02935 0.00006 0.00000 0.00005 0.00005 2.02940 R16 4.01493 0.00144 0.00000 0.01285 0.01284 4.02777 A1 2.08376 0.00015 0.00000 0.00358 0.00364 2.08740 A2 2.07440 -0.00013 0.00000 0.01045 0.01041 2.08481 A3 2.00214 -0.00007 0.00000 -0.00474 -0.00488 1.99726 A4 2.11690 0.00081 0.00000 0.00944 0.00907 2.12598 A5 2.04975 -0.00019 0.00000 0.00456 0.00463 2.05438 A6 2.05304 -0.00058 0.00000 -0.00734 -0.00729 2.04575 A7 1.80646 0.00019 0.00000 -0.00272 -0.00320 1.80326 A8 2.08663 0.00004 0.00000 0.00909 0.00904 2.09567 A9 2.07059 0.00006 0.00000 0.00599 0.00592 2.07651 A10 1.76270 0.00007 0.00000 -0.01640 -0.01608 1.74661 A11 1.60576 -0.00037 0.00000 -0.00970 -0.00959 1.59617 A12 2.00125 -0.00006 0.00000 -0.00045 -0.00071 2.00054 A13 1.80751 -0.00028 0.00000 0.00122 0.00067 1.80818 A14 1.59702 0.00016 0.00000 0.00595 0.00610 1.60312 A15 1.75302 0.00088 0.00000 0.02318 0.02349 1.77651 A16 2.07893 -0.00030 0.00000 -0.00743 -0.00748 2.07145 A17 2.08829 -0.00019 0.00000 -0.00894 -0.00901 2.07928 A18 1.99997 0.00012 0.00000 0.00146 0.00116 2.00113 A19 2.11936 0.00053 0.00000 0.00062 0.00027 2.11964 A20 2.04879 -0.00008 0.00000 0.00863 0.00872 2.05752 A21 2.05179 -0.00044 0.00000 -0.00369 -0.00362 2.04817 A22 2.07487 -0.00006 0.00000 -0.00942 -0.00940 2.06548 A23 2.09138 -0.00034 0.00000 -0.00362 -0.00358 2.08780 A24 1.99924 0.00012 0.00000 0.00539 0.00528 2.00452 A25 1.80748 0.00000 0.00000 -0.00311 -0.00368 1.80379 A26 1.75938 0.00038 0.00000 -0.00386 -0.00357 1.75581 A27 1.60485 -0.00033 0.00000 -0.01154 -0.01135 1.59350 A28 1.80629 -0.00008 0.00000 0.00169 0.00112 1.80740 A29 1.59890 0.00006 0.00000 0.00383 0.00396 1.60286 A30 1.75545 0.00060 0.00000 0.00995 0.01026 1.76571 D1 3.06920 0.00003 0.00000 -0.03198 -0.03214 3.03705 D2 0.31177 0.00006 0.00000 -0.04965 -0.04975 0.26202 D3 -0.61140 -0.00007 0.00000 -0.01467 -0.01460 -0.62600 D4 2.91436 -0.00004 0.00000 -0.03234 -0.03221 2.88215 D5 -1.12290 0.00001 0.00000 -0.03273 -0.03250 -1.15540 D6 -3.06373 -0.00023 0.00000 -0.01475 -0.01449 -3.07821 D7 0.62083 -0.00029 0.00000 -0.04385 -0.04384 0.57700 D8 1.63384 0.00007 0.00000 -0.01252 -0.01249 1.62135 D9 -0.30699 -0.00017 0.00000 0.00546 0.00553 -0.30146 D10 -2.90562 -0.00024 0.00000 -0.02364 -0.02382 -2.92944 D11 -0.00816 -0.00002 0.00000 0.05585 0.05586 0.04770 D12 2.09434 -0.00033 0.00000 0.05007 0.04998 2.14432 D13 -2.17565 -0.00007 0.00000 0.05555 0.05555 -2.12011 D14 2.16116 0.00013 0.00000 0.05785 0.05786 2.21902 D15 -2.01953 -0.00018 0.00000 0.05207 0.05198 -1.96754 D16 -0.00634 0.00008 0.00000 0.05755 0.05755 0.05121 D17 -2.10436 -0.00001 0.00000 0.05297 0.05306 -2.05131 D18 -0.00186 -0.00032 0.00000 0.04719 0.04718 0.04531 D19 2.01133 -0.00006 0.00000 0.05267 0.05274 2.06407 D20 1.13314 -0.00056 0.00000 -0.03432 -0.03446 1.09868 D21 -1.62472 -0.00049 0.00000 -0.04974 -0.04979 -1.67450 D22 -0.60364 -0.00049 0.00000 -0.03965 -0.03959 -0.64323 D23 2.92169 -0.00042 0.00000 -0.05507 -0.05492 2.86677 D24 3.06345 0.00025 0.00000 -0.00886 -0.00909 3.05437 D25 0.30559 0.00032 0.00000 -0.02428 -0.02442 0.28118 D26 0.61412 0.00006 0.00000 -0.02275 -0.02272 0.59140 D27 -3.05674 -0.00048 0.00000 -0.03704 -0.03680 -3.09353 D28 -2.91183 0.00006 0.00000 -0.00472 -0.00488 -2.91671 D29 -0.29951 -0.00047 0.00000 -0.01901 -0.01895 -0.31846 D30 1.13315 -0.00051 0.00000 -0.02673 -0.02687 1.10628 D31 -1.62428 -0.00048 0.00000 -0.04439 -0.04447 -1.66875 D32 -0.01035 0.00020 0.00000 0.06005 0.06005 0.04970 D33 -2.10896 0.00026 0.00000 0.06845 0.06849 -2.04047 D34 2.16109 0.00005 0.00000 0.06090 0.06089 2.22197 D35 -2.17551 -0.00013 0.00000 0.05895 0.05896 -2.11654 D36 2.00907 -0.00007 0.00000 0.06735 0.06740 2.07647 D37 -0.00407 -0.00028 0.00000 0.05980 0.05981 0.05573 D38 2.08974 -0.00003 0.00000 0.06695 0.06693 2.15667 D39 -0.00887 0.00002 0.00000 0.07535 0.07536 0.06650 D40 -2.02201 -0.00018 0.00000 0.06779 0.06777 -1.95424 D41 -1.12279 0.00006 0.00000 -0.02517 -0.02493 -1.14772 D42 1.63444 0.00006 0.00000 -0.00713 -0.00708 1.62735 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.111839 0.001800 NO RMS Displacement 0.038796 0.001200 NO Predicted change in Energy=-1.640061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077015 -0.510207 0.168618 2 6 0 0.096813 0.343992 1.236785 3 6 0 1.204634 0.266766 2.057867 4 6 0 0.971500 -1.620113 3.020771 5 6 0 -0.172063 -2.140239 2.444126 6 6 0 -0.232928 -2.425596 1.090494 7 1 0 -0.995130 -0.483526 -0.388027 8 1 0 -0.775819 0.834901 1.632278 9 1 0 -1.105435 -2.002031 2.963079 10 1 0 0.659121 -2.771892 0.601498 11 1 0 -1.150238 -2.787194 0.664964 12 1 0 0.777818 -0.826055 -0.399400 13 1 0 1.283915 0.907018 2.916051 14 1 0 2.145510 -0.034227 1.635519 15 1 0 1.927322 -1.958346 2.666228 16 1 0 0.952427 -1.336867 4.056882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378715 0.000000 3 C 2.411550 1.381088 0.000000 4 C 3.235127 2.793812 2.131161 0.000000 5 C 2.800710 2.775134 2.799672 1.382312 0.000000 6 C 2.131402 2.792982 3.201751 2.413590 1.384722 7 H 1.074011 2.125357 3.374063 4.096262 3.382784 8 H 2.107118 1.076520 2.103829 3.317850 3.142463 9 H 3.330495 3.151082 3.362033 2.112545 1.076846 10 H 2.417540 3.229321 3.413509 2.697602 2.117813 11 H 2.565704 3.418544 4.100277 3.378413 2.130914 12 H 1.073846 2.123648 2.722975 3.516477 3.273377 13 H 3.377728 2.132168 1.073632 2.548521 3.410038 14 H 2.705175 2.121130 1.074348 2.410862 3.234235 15 H 3.514616 3.270295 2.417334 1.074103 2.118922 16 H 4.106302 3.392684 2.575132 1.074299 2.123880 6 7 8 9 10 6 C 0.000000 7 H 2.557070 0.000000 8 H 3.349493 2.422391 0.000000 9 H 2.108851 3.680752 3.150851 0.000000 10 H 1.074612 2.992044 4.016282 3.046869 0.000000 11 H 1.073912 2.537663 3.767686 2.428954 1.810537 12 H 2.408303 1.805769 3.049636 4.029371 2.191385 13 H 4.091428 4.247892 2.428123 3.764807 4.391116 14 H 3.416527 3.763007 3.047878 4.025334 3.282280 15 H 2.714395 4.477085 4.022220 3.047563 2.556032 16 H 3.374886 4.927310 3.685392 2.423561 3.753000 11 12 13 14 15 11 H 0.000000 12 H 2.948956 0.000000 13 H 4.963839 3.775167 0.000000 14 H 4.402585 2.576522 1.807775 0.000000 15 H 3.763432 3.464321 2.947320 2.193673 0.000000 16 H 4.246146 4.488860 2.538976 2.997218 1.808473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133051 1.156453 0.154440 2 6 0 -1.383967 -0.074588 -0.413393 3 6 0 -1.001134 -1.251048 0.200438 4 6 0 1.127526 -1.157815 0.156178 5 6 0 1.387150 0.074687 -0.413312 6 6 0 0.995686 1.251734 0.202132 7 1 0 -1.358558 2.050547 -0.396234 8 1 0 -1.565186 -0.109018 -1.473991 9 1 0 1.578046 0.109953 -1.472516 10 1 0 1.004257 1.293323 1.275904 11 1 0 1.172871 2.191054 -0.287327 12 1 0 -1.186284 1.266520 1.221303 13 1 0 -1.158227 -2.191370 -0.293324 14 1 0 -1.003838 -1.303003 1.273525 15 1 0 1.188764 -1.255514 1.224075 16 1 0 1.374900 -2.049033 -0.390315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364402 3.7765272 2.3878925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0318221295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602582624 A.U. after 13 cycles Convg = 0.1930D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001613813 -0.002882699 -0.001798044 2 6 0.001279587 0.003857358 0.001680154 3 6 0.000622557 -0.001055289 0.000876597 4 6 -0.001316265 -0.001622688 0.000856142 5 6 -0.000766152 -0.001630063 -0.003392670 6 6 0.000502763 -0.001092160 0.004209728 7 1 0.000262996 0.001185303 -0.000466249 8 1 -0.000336615 -0.000849161 -0.000037392 9 1 0.000570246 0.000903817 -0.000101416 10 1 -0.000399049 0.000012993 -0.000529918 11 1 0.000003476 0.000317470 -0.000303297 12 1 0.000648882 0.000086223 0.000629871 13 1 -0.000357761 0.000904848 -0.000518563 14 1 -0.000044406 0.000570637 -0.000482403 15 1 0.000351647 0.001127104 -0.000551337 16 1 0.000591908 0.000166306 -0.000071203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004209728 RMS 0.001321076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002788352 RMS 0.000575500 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 19 20 21 22 Eigenvalues --- -0.20695 0.00141 0.01371 0.01704 0.01782 Eigenvalues --- 0.02020 0.02237 0.02700 0.02905 0.02934 Eigenvalues --- 0.03315 0.03815 0.04758 0.05390 0.05665 Eigenvalues --- 0.05720 0.06368 0.06826 0.06933 0.07071 Eigenvalues --- 0.08085 0.09048 0.10678 0.12235 0.14018 Eigenvalues --- 0.15498 0.17373 0.25703 0.29770 0.36092 Eigenvalues --- 0.38048 0.38197 0.38235 0.38539 0.38743 Eigenvalues --- 0.38772 0.38927 0.38945 0.39701 0.41636 Eigenvalues --- 0.42439 0.482691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22765 -0.00199 -0.00352 -0.22825 -0.00010 R6 R7 R8 R9 R10 1 0.57292 0.00194 0.00359 -0.22645 0.00351 R11 R12 R13 R14 R15 1 0.00191 0.22687 0.00009 -0.00360 -0.00194 R16 A1 A2 A3 A4 1 -0.57090 -0.03198 -0.02993 0.00555 -0.00256 A5 A6 A7 A8 A9 1 -0.00304 0.00557 -0.09416 0.03378 0.02754 A10 A11 A12 A13 A14 1 -0.00209 -0.01511 -0.00562 -0.09001 -0.01825 A15 A16 A17 A18 A19 1 -0.00430 0.02998 0.03475 -0.00383 0.00291 A20 A21 A22 A23 A24 1 0.00500 -0.00788 -0.02751 -0.03567 0.00455 A25 A26 A27 A28 A29 1 0.09119 0.00151 0.01828 0.09153 0.01724 A30 D1 D2 D3 D4 1 0.00223 0.09830 0.09727 -0.01972 -0.02075 D5 D6 D7 D8 D9 1 0.04538 0.09855 -0.01996 0.04470 0.09787 D10 D11 D12 D13 D14 1 -0.02064 -0.00137 0.00848 -0.00056 -0.00078 D15 D16 D17 D18 D19 1 0.00907 0.00003 -0.00991 -0.00006 -0.00910 D20 D21 D22 D23 D24 1 -0.04593 -0.04438 0.01933 0.02087 -0.09731 D25 D26 D27 D28 D29 1 -0.09577 0.01902 -0.09616 0.02006 -0.09512 D30 D31 D32 D33 D34 1 0.04788 0.04686 0.00201 0.00961 0.00060 D35 D36 D37 D38 D39 1 0.00124 0.00884 -0.00018 -0.00859 -0.00099 D40 D41 D42 1 -0.01001 -0.04599 -0.04495 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 0.22765 -0.00019 -0.20695 2 R2 0.00417 -0.00199 -0.00032 0.00141 3 R3 0.00346 -0.00352 -0.00076 0.01371 4 R4 -0.06430 -0.22825 0.00057 0.01704 5 R5 0.00000 -0.00010 0.00046 0.01782 6 R6 0.57942 0.57292 0.00000 0.02020 7 R7 -0.00418 0.00194 -0.00005 0.02237 8 R8 -0.00347 0.00359 -0.00030 0.02700 9 R9 -0.06481 -0.22645 -0.00012 0.02905 10 R10 -0.00347 0.00351 -0.00011 0.02934 11 R11 -0.00417 0.00191 0.00065 0.03315 12 R12 0.06445 0.22687 0.00195 0.03815 13 R13 0.00000 0.00009 0.00112 0.04758 14 R14 0.00346 -0.00360 0.00038 0.05390 15 R15 0.00417 -0.00194 -0.00002 0.05665 16 R16 -0.57959 -0.57090 0.00109 0.05720 17 A1 -0.04394 -0.03198 0.00037 0.06368 18 A2 -0.02106 -0.02993 0.00046 0.06826 19 A3 -0.01765 0.00555 0.00012 0.06933 20 A4 -0.00331 -0.00256 0.00054 0.07071 21 A5 -0.00841 -0.00304 0.00023 0.08085 22 A6 0.01162 0.00557 -0.00017 0.09048 23 A7 -0.10814 -0.09416 -0.00079 0.10678 24 A8 0.04508 0.03378 0.00002 0.12235 25 A9 0.01908 0.02754 0.00225 0.14018 26 A10 -0.04590 -0.00209 -0.00089 0.15498 27 A11 -0.00833 -0.01511 -0.00055 0.17373 28 A12 0.01738 -0.00562 0.00109 0.25703 29 A13 -0.10808 -0.09001 -0.00017 0.29770 30 A14 -0.00957 -0.01825 0.00029 0.36092 31 A15 -0.04659 -0.00430 -0.00016 0.38048 32 A16 0.02269 0.02998 0.00003 0.38197 33 A17 0.04697 0.03475 0.00018 0.38235 34 A18 0.01963 -0.00383 -0.00006 0.38539 35 A19 0.00329 0.00291 0.00017 0.38743 36 A20 0.00827 0.00500 -0.00020 0.38772 37 A21 -0.01149 -0.00788 0.00004 0.38927 38 A22 -0.02039 -0.02751 0.00005 0.38945 39 A23 -0.04783 -0.03567 -0.00091 0.39701 40 A24 -0.01907 0.00455 0.00120 0.41636 41 A25 0.10774 0.09119 -0.00310 0.42439 42 A26 0.04601 0.00151 -0.00034 0.48269 43 A27 0.00852 0.01828 0.000001000.00000 44 A28 0.10870 0.09153 0.000001000.00000 45 A29 0.00902 0.01724 0.000001000.00000 46 A30 0.04642 0.00223 0.000001000.00000 47 D1 0.16667 0.09830 0.000001000.00000 48 D2 0.16461 0.09727 0.000001000.00000 49 D3 -0.01392 -0.01972 0.000001000.00000 50 D4 -0.01597 -0.02075 0.000001000.00000 51 D5 0.05420 0.04538 0.000001000.00000 52 D6 0.16652 0.09855 0.000001000.00000 53 D7 -0.01426 -0.01996 0.000001000.00000 54 D8 0.05228 0.04470 0.000001000.00000 55 D9 0.16460 0.09787 0.000001000.00000 56 D10 -0.01618 -0.02064 0.000001000.00000 57 D11 -0.00227 -0.00137 0.000001000.00000 58 D12 -0.00065 0.00848 0.000001000.00000 59 D13 0.01087 -0.00056 0.000001000.00000 60 D14 -0.01250 -0.00078 0.000001000.00000 61 D15 -0.01087 0.00907 0.000001000.00000 62 D16 0.00065 0.00003 0.000001000.00000 63 D17 -0.00162 -0.00991 0.000001000.00000 64 D18 0.00000 -0.00006 0.000001000.00000 65 D19 0.01153 -0.00910 0.000001000.00000 66 D20 -0.05515 -0.04593 0.000001000.00000 67 D21 -0.05298 -0.04438 0.000001000.00000 68 D22 0.01305 0.01933 0.000001000.00000 69 D23 0.01521 0.02087 0.000001000.00000 70 D24 -0.16583 -0.09731 0.000001000.00000 71 D25 -0.16367 -0.09577 0.000001000.00000 72 D26 0.01388 0.01902 0.000001000.00000 73 D27 -0.16543 -0.09616 0.000001000.00000 74 D28 0.01569 0.02006 0.000001000.00000 75 D29 -0.16362 -0.09512 0.000001000.00000 76 D30 0.05507 0.04788 0.000001000.00000 77 D31 0.05301 0.04686 0.000001000.00000 78 D32 0.00175 0.00201 0.000001000.00000 79 D33 0.00136 0.00961 0.000001000.00000 80 D34 0.01276 0.00060 0.000001000.00000 81 D35 -0.01069 0.00124 0.000001000.00000 82 D36 -0.01108 0.00884 0.000001000.00000 83 D37 0.00032 -0.00018 0.000001000.00000 84 D38 0.00033 -0.00859 0.000001000.00000 85 D39 -0.00006 -0.00099 0.000001000.00000 86 D40 0.01134 -0.01001 0.000001000.00000 87 D41 -0.05388 -0.04599 0.000001000.00000 88 D42 -0.05207 -0.04495 0.000001000.00000 RFO step: Lambda0=1.673995811D-07 Lambda=-3.86972470D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02585141 RMS(Int)= 0.00030155 Iteration 2 RMS(Cart)= 0.00036429 RMS(Int)= 0.00008341 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60539 0.00244 0.00000 0.00616 0.00616 2.61156 R2 2.02959 0.00005 0.00000 -0.00003 -0.00003 2.02956 R3 2.02927 0.00016 0.00000 0.00051 0.00051 2.02979 R4 2.60988 -0.00041 0.00000 0.00015 0.00015 2.61002 R5 2.03433 -0.00013 0.00000 0.00015 0.00015 2.03448 R6 4.02731 0.00075 0.00000 0.01481 0.01481 4.04212 R7 2.02887 0.00010 0.00000 0.00049 0.00049 2.02936 R8 2.03022 -0.00001 0.00000 -0.00017 -0.00017 2.03006 R9 2.61219 0.00053 0.00000 -0.00130 -0.00130 2.61089 R10 2.02976 0.00014 0.00000 -0.00001 -0.00001 2.02976 R11 2.03013 -0.00004 0.00000 -0.00067 -0.00067 2.02946 R12 2.61674 -0.00279 0.00000 -0.00759 -0.00760 2.60915 R13 2.03494 -0.00043 0.00000 -0.00122 -0.00122 2.03372 R14 2.03072 -0.00009 0.00000 -0.00070 -0.00070 2.03002 R15 2.02940 0.00001 0.00000 -0.00016 -0.00016 2.02924 R16 4.02777 0.00096 0.00000 0.01521 0.01520 4.04297 A1 2.08740 -0.00039 0.00000 -0.00203 -0.00202 2.08539 A2 2.08481 -0.00031 0.00000 -0.00800 -0.00799 2.07682 A3 1.99726 0.00031 0.00000 0.00513 0.00508 2.00234 A4 2.12598 -0.00029 0.00000 -0.00302 -0.00314 2.12284 A5 2.05438 -0.00056 0.00000 -0.00350 -0.00345 2.05093 A6 2.04575 0.00072 0.00000 0.00672 0.00677 2.05252 A7 1.80326 -0.00042 0.00000 0.00000 -0.00024 1.80302 A8 2.09567 -0.00056 0.00000 -0.00548 -0.00549 2.09018 A9 2.07651 -0.00005 0.00000 -0.00385 -0.00386 2.07265 A10 1.74661 0.00114 0.00000 0.01455 0.01469 1.76130 A11 1.59617 0.00025 0.00000 0.00116 0.00122 1.59739 A12 2.00054 0.00018 0.00000 0.00182 0.00173 2.00227 A13 1.80818 0.00064 0.00000 -0.00302 -0.00322 1.80496 A14 1.60312 -0.00075 0.00000 -0.01075 -0.01068 1.59244 A15 1.77651 -0.00068 0.00000 -0.01609 -0.01593 1.76058 A16 2.07145 0.00013 0.00000 0.00644 0.00635 2.07779 A17 2.07928 0.00035 0.00000 0.00867 0.00857 2.08785 A18 2.00113 -0.00010 0.00000 0.00047 0.00021 2.00134 A19 2.11964 0.00028 0.00000 0.00322 0.00306 2.12270 A20 2.05752 -0.00083 0.00000 -0.00686 -0.00680 2.05072 A21 2.04817 0.00050 0.00000 0.00430 0.00437 2.05254 A22 2.06548 0.00023 0.00000 0.00756 0.00752 2.07299 A23 2.08780 0.00020 0.00000 0.00464 0.00464 2.09244 A24 2.00452 -0.00022 0.00000 -0.00280 -0.00291 2.00160 A25 1.80379 0.00015 0.00000 0.00036 0.00011 1.80390 A26 1.75581 0.00070 0.00000 0.00901 0.00914 1.76496 A27 1.59350 -0.00004 0.00000 0.00071 0.00076 1.59425 A28 1.80740 0.00004 0.00000 -0.00340 -0.00364 1.80376 A29 1.60286 -0.00029 0.00000 -0.00690 -0.00682 1.59604 A30 1.76571 -0.00019 0.00000 -0.00806 -0.00792 1.75780 D1 3.03705 0.00073 0.00000 0.03137 0.03128 3.06833 D2 0.26202 0.00099 0.00000 0.02936 0.02932 0.29134 D3 -0.62600 0.00000 0.00000 0.02247 0.02247 -0.60354 D4 2.88215 0.00026 0.00000 0.02046 0.02051 2.90266 D5 -1.15540 0.00079 0.00000 0.01803 0.01810 -1.13730 D6 -3.07821 -0.00007 0.00000 0.00246 0.00256 -3.07565 D7 0.57700 0.00082 0.00000 0.01815 0.01814 0.59514 D8 1.62135 0.00028 0.00000 0.01802 0.01802 1.63937 D9 -0.30146 -0.00058 0.00000 0.00244 0.00248 -0.29898 D10 -2.92944 0.00031 0.00000 0.01813 0.01806 -2.91138 D11 0.04770 0.00025 0.00000 -0.03663 -0.03663 0.01107 D12 2.14432 0.00027 0.00000 -0.03365 -0.03370 2.11062 D13 -2.12011 -0.00011 0.00000 -0.03801 -0.03800 -2.15810 D14 2.21902 -0.00006 0.00000 -0.03668 -0.03668 2.18234 D15 -1.96754 -0.00004 0.00000 -0.03370 -0.03375 -2.00129 D16 0.05121 -0.00042 0.00000 -0.03806 -0.03804 0.01317 D17 -2.05131 0.00030 0.00000 -0.03295 -0.03292 -2.08423 D18 0.04531 0.00032 0.00000 -0.02997 -0.03000 0.01532 D19 2.06407 -0.00006 0.00000 -0.03433 -0.03429 2.02978 D20 1.09868 0.00036 0.00000 0.02763 0.02754 1.12622 D21 -1.67450 0.00041 0.00000 0.02479 0.02477 -1.64973 D22 -0.64323 0.00083 0.00000 0.04003 0.04006 -0.60317 D23 2.86677 0.00087 0.00000 0.03719 0.03729 2.90406 D24 3.05437 0.00013 0.00000 0.00972 0.00958 3.06394 D25 0.28118 0.00017 0.00000 0.00688 0.00681 0.28799 D26 0.59140 0.00010 0.00000 0.00370 0.00368 0.59508 D27 -3.09353 0.00045 0.00000 0.02155 0.02165 -3.07189 D28 -2.91671 -0.00021 0.00000 0.00428 0.00420 -2.91251 D29 -0.31846 0.00014 0.00000 0.02212 0.02217 -0.29629 D30 1.10628 -0.00006 0.00000 0.02089 0.02079 1.12707 D31 -1.66875 0.00019 0.00000 0.01887 0.01884 -1.64991 D32 0.04970 -0.00005 0.00000 -0.03892 -0.03894 0.01076 D33 -2.04047 -0.00021 0.00000 -0.04417 -0.04416 -2.08463 D34 2.22197 0.00010 0.00000 -0.03861 -0.03862 2.18335 D35 -2.11654 0.00003 0.00000 -0.04056 -0.04057 -2.15711 D36 2.07647 -0.00013 0.00000 -0.04581 -0.04579 2.03068 D37 0.05573 0.00018 0.00000 -0.04025 -0.04026 0.01547 D38 2.15667 -0.00036 0.00000 -0.04699 -0.04702 2.10965 D39 0.06650 -0.00052 0.00000 -0.05224 -0.05223 0.01426 D40 -1.95424 -0.00021 0.00000 -0.04668 -0.04670 -2.00094 D41 -1.14772 0.00035 0.00000 0.01134 0.01142 -1.13630 D42 1.62735 0.00003 0.00000 0.01192 0.01194 1.63930 Item Value Threshold Converged? Maximum Force 0.002788 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.074331 0.001800 NO RMS Displacement 0.025866 0.001200 NO Predicted change in Energy=-2.015911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059812 -0.517523 0.167760 2 6 0 0.092696 0.343577 1.237855 3 6 0 1.192506 0.276347 2.070632 4 6 0 0.982868 -1.634022 3.009706 5 6 0 -0.171392 -2.143197 2.446403 6 6 0 -0.252103 -2.434002 1.099089 7 1 0 -0.959985 -0.479963 -0.416828 8 1 0 -0.791399 0.826836 1.617196 9 1 0 -1.093639 -1.990888 2.979762 10 1 0 0.624303 -2.797134 0.595065 11 1 0 -1.181998 -2.767944 0.678520 12 1 0 0.812450 -0.838539 -0.370603 13 1 0 1.251449 0.919361 2.928710 14 1 0 2.141761 -0.001810 1.651610 15 1 0 1.934508 -1.952654 2.626894 16 1 0 0.988218 -1.352060 4.045960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381975 0.000000 3 C 2.412354 1.381165 0.000000 4 C 3.226516 2.800493 2.139000 0.000000 5 C 2.801335 2.777476 2.802787 1.381624 0.000000 6 C 2.139448 2.802336 3.221301 2.411551 1.380702 7 H 1.073995 2.127048 3.375304 4.104591 3.403868 8 H 2.107934 1.076598 2.108204 3.338103 3.145328 9 H 3.338705 3.145052 3.345643 2.107162 1.076201 10 H 2.418104 3.249592 3.456361 2.704050 2.118541 11 H 2.566042 3.408705 4.104139 3.377403 2.130034 12 H 1.074117 2.121928 2.710542 3.476827 3.256624 13 H 3.377408 2.129137 1.073890 2.568747 3.411210 14 H 2.704570 2.118762 1.074260 2.419003 3.250833 15 H 3.476241 3.254900 2.414216 1.074100 2.122193 16 H 4.103078 3.400382 2.568144 1.073943 2.128186 6 7 8 9 10 6 C 0.000000 7 H 2.572424 0.000000 8 H 3.345495 2.423510 0.000000 9 H 2.107478 3.719889 3.144439 0.000000 10 H 1.074240 2.983819 4.022700 3.047644 0.000000 11 H 1.073825 2.546357 3.735790 2.430502 1.808463 12 H 2.416354 1.808933 3.049123 4.023186 2.191805 13 H 4.105268 4.247490 2.429374 3.737859 4.433006 14 H 3.457083 3.758710 3.048158 4.023460 3.351538 15 H 2.710563 4.450972 4.021893 3.048878 2.560881 16 H 3.375359 4.946972 3.716654 2.424667 3.758902 11 12 13 14 15 11 H 0.000000 12 H 2.966663 0.000000 13 H 4.957947 3.764093 0.000000 14 H 4.432356 2.560572 1.808921 0.000000 15 H 3.764767 3.388990 2.967512 2.190873 0.000000 16 H 4.249026 4.449789 2.544973 2.981065 1.808294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076050 -1.202156 0.173691 2 6 0 1.388270 0.008650 -0.414801 3 6 0 1.062848 1.210141 0.183646 4 6 0 -1.076111 1.201718 0.173567 5 6 0 -1.389153 -0.008702 -0.414459 6 6 0 -1.063361 -1.209779 0.183548 7 1 0 1.284099 -2.114936 -0.352630 8 1 0 1.571670 0.013332 -1.475652 9 1 0 -1.572657 -0.013256 -1.474890 10 1 0 -1.085295 -1.276434 1.255494 11 1 0 -1.262067 -2.133155 -0.327327 12 1 0 1.106468 -1.283898 1.244261 13 1 0 1.264974 2.132440 -0.327968 14 1 0 1.086106 1.276568 1.255599 15 1 0 -1.104723 1.284348 1.244102 16 1 0 -1.279830 2.115761 -0.352149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361967 3.7614780 2.3820818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8768331110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602782352 A.U. after 14 cycles Convg = 0.6540D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472508 0.000453323 0.000556784 2 6 0.000361066 0.000528624 -0.001060093 3 6 -0.000192586 0.000005775 0.000072378 4 6 -0.000154187 0.000608730 0.000190006 5 6 0.000453979 -0.000880978 0.000695086 6 6 -0.000041737 0.000160034 -0.000649262 7 1 0.000139486 -0.000031726 -0.000206638 8 1 0.000126305 -0.000491328 0.000221100 9 1 -0.000119011 0.000444415 -0.000218204 10 1 -0.000019163 -0.000006308 -0.000092718 11 1 -0.000086293 -0.000297140 0.000389218 12 1 0.000091940 0.000029662 0.000114807 13 1 -0.000049158 0.000141368 -0.000101490 14 1 0.000054553 -0.000027000 0.000132149 15 1 -0.000110707 -0.000210590 -0.000160132 16 1 0.000018019 -0.000426860 0.000117008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060093 RMS 0.000350571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425121 RMS 0.000147666 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.20697 0.00024 0.01379 0.01667 0.02007 Eigenvalues --- 0.02229 0.02289 0.02729 0.02898 0.02940 Eigenvalues --- 0.03334 0.03922 0.04746 0.05413 0.05666 Eigenvalues --- 0.05820 0.06342 0.06890 0.06941 0.07087 Eigenvalues --- 0.08071 0.09085 0.10715 0.12240 0.14011 Eigenvalues --- 0.15535 0.17364 0.25417 0.29779 0.36100 Eigenvalues --- 0.38049 0.38197 0.38236 0.38541 0.38743 Eigenvalues --- 0.38773 0.38927 0.38945 0.39603 0.41673 Eigenvalues --- 0.42598 0.482501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22792 -0.00199 -0.00352 -0.22814 -0.00009 R6 R7 R8 R9 R10 1 0.57264 0.00195 0.00360 -0.22660 0.00351 R11 R12 R13 R14 R15 1 0.00191 0.22666 0.00009 -0.00361 -0.00193 R16 A1 A2 A3 A4 1 -0.57083 -0.03349 -0.02959 0.00513 -0.00006 A5 A6 A7 A8 A9 1 -0.00432 0.00448 -0.09390 0.03418 0.02839 A10 A11 A12 A13 A14 1 -0.00215 -0.01551 -0.00503 -0.09030 -0.01777 A15 A16 A17 A18 A19 1 -0.00374 0.02827 0.03389 -0.00501 0.00033 A20 A21 A22 A23 A24 1 0.00625 -0.00663 -0.02718 -0.03417 0.00514 A25 A26 A27 A28 A29 1 0.09221 0.00132 0.01865 0.09109 0.01702 A30 D1 D2 D3 D4 1 0.00193 0.09799 0.09681 -0.01994 -0.02112 D5 D6 D7 D8 D9 1 0.04583 0.09840 -0.01906 0.04526 0.09783 D10 D11 D12 D13 D14 1 -0.01964 0.00008 0.00953 0.00000 -0.00033 D15 D16 D17 D18 D19 1 0.00911 -0.00041 -0.00927 0.00018 -0.00934 D20 D21 D22 D23 D24 1 -0.04630 -0.04480 0.01975 0.02125 -0.09818 D25 D26 D27 D28 D29 1 -0.09668 0.01954 -0.09642 0.02061 -0.09534 D30 D31 D32 D33 D34 1 0.04779 0.04661 0.00100 0.00923 -0.00003 D35 D36 D37 D38 D39 1 0.00056 0.00878 -0.00048 -0.00914 -0.00091 D40 D41 D42 1 -0.01018 -0.04589 -0.04482 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.22792 -0.00001 -0.20697 2 R2 0.00417 -0.00199 -0.00025 0.00024 3 R3 0.00347 -0.00352 -0.00003 0.01379 4 R4 -0.06456 -0.22814 0.00014 0.01667 5 R5 0.00000 -0.00009 0.00002 0.02007 6 R6 0.57938 0.57264 0.00005 0.02229 7 R7 -0.00418 0.00195 -0.00011 0.02289 8 R8 -0.00347 0.00360 0.00009 0.02729 9 R9 -0.06461 -0.22660 -0.00010 0.02898 10 R10 -0.00347 0.00351 0.00009 0.02940 11 R11 -0.00417 0.00191 -0.00022 0.03334 12 R12 0.06453 0.22666 -0.00021 0.03922 13 R13 0.00000 0.00009 -0.00007 0.04746 14 R14 0.00346 -0.00361 -0.00012 0.05413 15 R15 0.00417 -0.00193 0.00002 0.05666 16 R16 -0.57942 -0.57083 -0.00021 0.05820 17 A1 -0.04585 -0.03349 0.00001 0.06342 18 A2 -0.02055 -0.02959 -0.00025 0.06890 19 A3 -0.01828 0.00513 -0.00010 0.06941 20 A4 -0.00060 -0.00006 -0.00011 0.07087 21 A5 -0.00973 -0.00432 -0.00024 0.08071 22 A6 0.01028 0.00448 -0.00011 0.09085 23 A7 -0.10828 -0.09390 0.00008 0.10715 24 A8 0.04596 0.03418 0.00000 0.12240 25 A9 0.02027 0.02839 -0.00008 0.14011 26 A10 -0.04599 -0.00215 0.00004 0.15535 27 A11 -0.00894 -0.01551 -0.00033 0.17364 28 A12 0.01826 -0.00503 0.00091 0.25417 29 A13 -0.10807 -0.09030 0.00002 0.29779 30 A14 -0.00889 -0.01777 0.00014 0.36100 31 A15 -0.04601 -0.00374 0.00000 0.38049 32 A16 0.02033 0.02827 0.00000 0.38197 33 A17 0.04545 0.03389 -0.00003 0.38236 34 A18 0.01796 -0.00501 0.00002 0.38541 35 A19 0.00059 0.00033 -0.00003 0.38743 36 A20 0.00972 0.00625 0.00002 0.38773 37 A21 -0.01028 -0.00663 -0.00001 0.38927 38 A22 -0.02009 -0.02718 0.00000 0.38945 39 A23 -0.04564 -0.03417 -0.00030 0.39603 40 A24 -0.01802 0.00514 -0.00019 0.41673 41 A25 0.10815 0.09221 0.00057 0.42598 42 A26 0.04620 0.00132 -0.00022 0.48250 43 A27 0.00895 0.01865 0.000001000.00000 44 A28 0.10826 0.09109 0.000001000.00000 45 A29 0.00887 0.01702 0.000001000.00000 46 A30 0.04581 0.00193 0.000001000.00000 47 D1 0.16615 0.09799 0.000001000.00000 48 D2 0.16422 0.09681 0.000001000.00000 49 D3 -0.01381 -0.01994 0.000001000.00000 50 D4 -0.01574 -0.02112 0.000001000.00000 51 D5 0.05454 0.04583 0.000001000.00000 52 D6 0.16625 0.09840 0.000001000.00000 53 D7 -0.01378 -0.01906 0.000001000.00000 54 D8 0.05248 0.04526 0.000001000.00000 55 D9 0.16419 0.09783 0.000001000.00000 56 D10 -0.01584 -0.01964 0.000001000.00000 57 D11 -0.00040 0.00008 0.000001000.00000 58 D12 0.00043 0.00953 0.000001000.00000 59 D13 0.01155 0.00000 0.000001000.00000 60 D14 -0.01189 -0.00033 0.000001000.00000 61 D15 -0.01106 0.00911 0.000001000.00000 62 D16 0.00006 -0.00041 0.000001000.00000 63 D17 -0.00078 -0.00927 0.000001000.00000 64 D18 0.00005 0.00018 0.000001000.00000 65 D19 0.01117 -0.00934 0.000001000.00000 66 D20 -0.05493 -0.04630 0.000001000.00000 67 D21 -0.05296 -0.04480 0.000001000.00000 68 D22 0.01384 0.01975 0.000001000.00000 69 D23 0.01581 0.02125 0.000001000.00000 70 D24 -0.16638 -0.09818 0.000001000.00000 71 D25 -0.16441 -0.09668 0.000001000.00000 72 D26 0.01387 0.01954 0.000001000.00000 73 D27 -0.16635 -0.09642 0.000001000.00000 74 D28 0.01590 0.02061 0.000001000.00000 75 D29 -0.16432 -0.09534 0.000001000.00000 76 D30 0.05490 0.04779 0.000001000.00000 77 D31 0.05297 0.04661 0.000001000.00000 78 D32 0.00050 0.00100 0.000001000.00000 79 D33 0.00083 0.00923 0.000001000.00000 80 D34 0.01191 -0.00003 0.000001000.00000 81 D35 -0.01157 0.00056 0.000001000.00000 82 D36 -0.01124 0.00878 0.000001000.00000 83 D37 -0.00015 -0.00048 0.000001000.00000 84 D38 -0.00040 -0.00914 0.000001000.00000 85 D39 -0.00007 -0.00091 0.000001000.00000 86 D40 0.01101 -0.01018 0.000001000.00000 87 D41 -0.05443 -0.04589 0.000001000.00000 88 D42 -0.05240 -0.04482 0.000001000.00000 RFO step: Lambda0=1.345897283D-10 Lambda=-1.66967929D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.03716375 RMS(Int)= 0.00056212 Iteration 2 RMS(Cart)= 0.00073191 RMS(Int)= 0.00017261 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61156 -0.00043 0.00000 -0.00678 -0.00678 2.60477 R2 2.02956 -0.00001 0.00000 -0.00050 -0.00050 2.02906 R3 2.02979 0.00001 0.00000 0.00021 0.00021 2.03000 R4 2.61002 0.00003 0.00000 0.00188 0.00189 2.61191 R5 2.03448 -0.00025 0.00000 -0.00099 -0.00099 2.03348 R6 4.04212 0.00034 0.00000 -0.00228 -0.00227 4.03985 R7 2.02936 0.00000 0.00000 0.00006 0.00006 2.02942 R8 2.03006 0.00000 0.00000 -0.00031 -0.00031 2.02975 R9 2.61089 -0.00012 0.00000 -0.00172 -0.00172 2.60917 R10 2.02976 0.00002 0.00000 0.00051 0.00051 2.03027 R11 2.02946 0.00000 0.00000 -0.00004 -0.00004 2.02942 R12 2.60915 0.00034 0.00000 0.00693 0.00693 2.61607 R13 2.03372 0.00006 0.00000 0.00244 0.00244 2.03616 R14 2.03002 0.00003 0.00000 -0.00006 -0.00006 2.02996 R15 2.02924 0.00001 0.00000 0.00053 0.00053 2.02977 R16 4.04297 0.00033 0.00000 -0.00399 -0.00400 4.03897 A1 2.08539 0.00007 0.00000 0.01151 0.01153 2.09691 A2 2.07682 -0.00009 0.00000 -0.00244 -0.00242 2.07440 A3 2.00234 -0.00002 0.00000 -0.00176 -0.00182 2.00052 A4 2.12284 0.00026 0.00000 0.00185 0.00154 2.12438 A5 2.05093 -0.00007 0.00000 0.00243 0.00255 2.05348 A6 2.05252 -0.00025 0.00000 -0.00502 -0.00490 2.04762 A7 1.80302 0.00003 0.00000 0.00539 0.00481 1.80783 A8 2.09018 -0.00007 0.00000 -0.00498 -0.00490 2.08528 A9 2.07265 0.00005 0.00000 0.00902 0.00908 2.08173 A10 1.76130 0.00009 0.00000 0.00035 0.00066 1.76196 A11 1.59739 -0.00006 0.00000 -0.00945 -0.00934 1.58806 A12 2.00227 -0.00001 0.00000 -0.00221 -0.00226 2.00001 A13 1.80496 -0.00001 0.00000 -0.00253 -0.00309 1.80187 A14 1.59244 0.00003 0.00000 0.01115 0.01127 1.60370 A15 1.76058 0.00032 0.00000 0.00422 0.00451 1.76509 A16 2.07779 -0.00012 0.00000 -0.01000 -0.00998 2.06781 A17 2.08785 -0.00011 0.00000 0.00128 0.00137 2.08922 A18 2.00134 0.00006 0.00000 0.00239 0.00229 2.00363 A19 2.12270 0.00018 0.00000 0.00057 0.00024 2.12294 A20 2.05072 -0.00001 0.00000 0.00363 0.00376 2.05448 A21 2.05254 -0.00022 0.00000 -0.00453 -0.00440 2.04814 A22 2.07299 0.00007 0.00000 0.00505 0.00508 2.07807 A23 2.09244 -0.00022 0.00000 -0.01356 -0.01357 2.07887 A24 2.00160 0.00004 0.00000 0.00101 0.00098 2.00258 A25 1.80390 0.00010 0.00000 -0.00266 -0.00324 1.80066 A26 1.76496 0.00004 0.00000 -0.01834 -0.01799 1.74697 A27 1.59425 -0.00008 0.00000 0.00595 0.00609 1.60035 A28 1.80376 -0.00007 0.00000 0.00620 0.00561 1.80936 A29 1.59604 -0.00001 0.00000 -0.00876 -0.00861 1.58743 A30 1.75780 0.00032 0.00000 0.01798 0.01835 1.77615 D1 3.06833 -0.00006 0.00000 0.00645 0.00621 3.07454 D2 0.29134 0.00020 0.00000 0.00979 0.00970 0.30104 D3 -0.60354 -0.00014 0.00000 0.02096 0.02096 -0.58258 D4 2.90266 0.00012 0.00000 0.02430 0.02445 2.92711 D5 -1.13730 0.00010 0.00000 0.02810 0.02829 -1.10901 D6 -3.07565 0.00000 0.00000 0.02622 0.02642 -3.04923 D7 0.59514 0.00007 0.00000 0.02305 0.02307 0.61821 D8 1.63937 -0.00012 0.00000 0.02624 0.02629 1.66566 D9 -0.29898 -0.00022 0.00000 0.02436 0.02442 -0.27456 D10 -2.91138 -0.00015 0.00000 0.02119 0.02107 -2.89031 D11 0.01107 0.00001 0.00000 -0.05833 -0.05832 -0.04725 D12 2.11062 -0.00011 0.00000 -0.06594 -0.06598 2.04465 D13 -2.15810 0.00000 0.00000 -0.06051 -0.06050 -2.21860 D14 2.18234 -0.00001 0.00000 -0.06154 -0.06153 2.12081 D15 -2.00129 -0.00013 0.00000 -0.06915 -0.06918 -2.07048 D16 0.01317 -0.00003 0.00000 -0.06372 -0.06371 -0.05054 D17 -2.08423 -0.00003 0.00000 -0.06590 -0.06587 -2.15010 D18 0.01532 -0.00015 0.00000 -0.07351 -0.07352 -0.05820 D19 2.02978 -0.00004 0.00000 -0.06808 -0.06804 1.96174 D20 1.12622 -0.00020 0.00000 0.02108 0.02086 1.14709 D21 -1.64973 0.00001 0.00000 0.02302 0.02296 -1.62678 D22 -0.60317 -0.00020 0.00000 0.01262 0.01261 -0.59056 D23 2.90406 0.00001 0.00000 0.01457 0.01471 2.91876 D24 3.06394 0.00014 0.00000 0.02516 0.02496 3.08891 D25 0.28799 0.00036 0.00000 0.02711 0.02706 0.31504 D26 0.59508 0.00007 0.00000 0.02731 0.02731 0.62239 D27 -3.07189 -0.00015 0.00000 0.01200 0.01225 -3.05964 D28 -2.91251 -0.00010 0.00000 0.02699 0.02685 -2.88566 D29 -0.29629 -0.00032 0.00000 0.01168 0.01179 -0.28450 D30 1.12707 -0.00021 0.00000 0.02564 0.02546 1.15253 D31 -1.64991 0.00005 0.00000 0.02898 0.02895 -1.62096 D32 0.01076 0.00008 0.00000 -0.05923 -0.05924 -0.04848 D33 -2.08463 0.00002 0.00000 -0.06299 -0.06295 -2.14758 D34 2.18335 -0.00006 0.00000 -0.06421 -0.06414 2.11922 D35 -2.15711 -0.00005 0.00000 -0.06314 -0.06321 -2.22032 D36 2.03068 -0.00011 0.00000 -0.06690 -0.06692 1.96376 D37 0.01547 -0.00018 0.00000 -0.06812 -0.06810 -0.05263 D38 2.10965 -0.00002 0.00000 -0.06050 -0.06055 2.04910 D39 0.01426 -0.00007 0.00000 -0.06425 -0.06426 -0.05000 D40 -2.00094 -0.00015 0.00000 -0.06548 -0.06545 -2.06639 D41 -1.13630 0.00010 0.00000 0.03236 0.03252 -1.10378 D42 1.63930 -0.00007 0.00000 0.03205 0.03206 1.67136 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.113027 0.001800 NO RMS Displacement 0.037139 0.001200 NO Predicted change in Energy=-6.915531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032406 -0.522933 0.161418 2 6 0 0.090308 0.342212 1.227446 3 6 0 1.173355 0.290175 2.084579 4 6 0 1.003287 -1.638036 2.991913 5 6 0 -0.165397 -2.138836 2.453632 6 6 0 -0.278875 -2.425298 1.103989 7 1 0 -0.913437 -0.501265 -0.451945 8 1 0 -0.804152 0.817950 1.590144 9 1 0 -1.077922 -1.983650 3.005178 10 1 0 0.573729 -2.815525 0.579857 11 1 0 -1.228927 -2.741068 0.714896 12 1 0 0.856517 -0.852672 -0.343611 13 1 0 1.191638 0.922984 2.952063 14 1 0 2.141824 0.040887 1.692656 15 1 0 1.938989 -1.957534 2.571607 16 1 0 1.041900 -1.381005 4.033911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378387 0.000000 3 C 2.411131 1.382164 0.000000 4 C 3.213693 2.805042 2.137797 0.000000 5 C 2.807682 2.779302 2.797955 1.380714 0.000000 6 C 2.137330 2.794754 3.231767 2.414121 1.384367 7 H 1.073731 2.130566 3.378613 4.101980 3.418125 8 H 2.105900 1.076073 2.105599 3.356138 3.145823 9 H 3.363595 3.151940 3.329569 2.109753 1.077492 10 H 2.408001 3.259505 3.502729 2.718275 2.124911 11 H 2.580335 3.392596 4.103100 3.374059 2.125319 12 H 1.074228 2.117320 2.702330 3.429878 3.243932 13 H 3.372930 2.127093 1.073923 2.568246 3.385959 14 H 2.718430 2.125074 1.074095 2.408967 3.263978 15 H 3.428336 3.242410 2.423961 1.074371 2.115474 16 H 4.109334 3.428010 2.570996 1.073924 2.128182 6 7 8 9 10 6 C 0.000000 7 H 2.554507 0.000000 8 H 3.321283 2.433598 0.000000 9 H 2.109040 3.765132 3.150592 0.000000 10 H 1.074209 2.938040 4.015143 3.049943 0.000000 11 H 1.074107 2.545147 3.689594 2.416998 1.809240 12 H 2.420292 1.807750 3.047655 4.029337 2.187591 13 H 4.097411 4.248187 2.418477 3.688122 4.470528 14 H 3.505479 3.771984 3.048460 4.023460 3.443303 15 H 2.700300 4.404420 4.023854 3.048019 2.562645 16 H 3.379265 4.971940 3.770319 2.432102 3.769286 11 12 13 14 15 11 H 0.000000 12 H 3.005920 0.000000 13 H 4.928421 3.758553 0.000000 14 H 4.478533 2.568432 1.807500 0.000000 15 H 3.754596 3.300146 3.000111 2.192575 0.000000 16 H 4.245267 4.413185 2.549742 2.951794 1.809830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057200 1.210564 0.199588 2 6 0 -1.388715 0.021647 -0.414028 3 6 0 -1.083092 -1.200026 0.155609 4 6 0 1.054191 -1.212212 0.200837 5 6 0 1.390248 -0.021702 -0.412452 6 6 0 1.079683 1.201373 0.156854 7 1 0 -1.251271 2.144363 -0.293621 8 1 0 -1.570217 0.040519 -1.474515 9 1 0 1.579338 -0.040311 -1.473059 10 1 0 1.119364 1.304764 1.225339 11 1 0 1.291684 2.101212 -0.390002 12 1 0 -1.067270 1.260596 1.272603 13 1 0 -1.280746 -2.102588 -0.391773 14 1 0 -1.124844 -1.306723 1.223575 15 1 0 1.066580 -1.256872 1.274208 16 1 0 1.266694 -2.142831 -0.291204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357909 3.7630452 2.3822740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8863516117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602672142 A.U. after 14 cycles Convg = 0.6018D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873996 -0.002154189 -0.001462357 2 6 0.000998865 0.002254954 0.001465994 3 6 0.000214942 -0.000555049 0.000823239 4 6 -0.000484813 -0.000717174 0.000190942 5 6 -0.001131360 -0.001172472 -0.002238021 6 6 0.000125622 -0.000248733 0.002655256 7 1 -0.000034074 0.001020141 -0.000001102 8 1 -0.000473554 -0.000486077 0.000023194 9 1 0.000918983 0.000451841 -0.000317644 10 1 0.000034954 0.000070772 0.000249790 11 1 0.000240226 0.000007600 -0.000627702 12 1 0.000093506 0.000110834 -0.000028792 13 1 0.000220539 0.000585784 -0.000357453 14 1 -0.000237636 -0.000043800 -0.000513039 15 1 0.000297521 0.000498084 0.000230579 16 1 0.000090275 0.000377483 -0.000092884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655256 RMS 0.000877601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001866027 RMS 0.000388266 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.20696 0.00253 0.01273 0.01609 0.01815 Eigenvalues --- 0.02002 0.02239 0.02720 0.02913 0.03031 Eigenvalues --- 0.03528 0.04111 0.04848 0.05445 0.05666 Eigenvalues --- 0.05867 0.06347 0.06888 0.06942 0.07188 Eigenvalues --- 0.07957 0.09217 0.10727 0.12234 0.14112 Eigenvalues --- 0.15578 0.17272 0.25310 0.29774 0.36112 Eigenvalues --- 0.38049 0.38197 0.38236 0.38540 0.38744 Eigenvalues --- 0.38774 0.38927 0.38943 0.39509 0.41697 Eigenvalues --- 0.42899 0.482191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22854 0.00197 0.00346 0.22768 -0.00006 R6 R7 R8 R9 R10 1 -0.56998 -0.00199 -0.00362 0.22670 -0.00353 R11 R12 R13 R14 R15 1 -0.00187 -0.22628 -0.00008 0.00360 0.00193 R16 A1 A2 A3 A4 1 0.57350 0.03333 0.02968 -0.00602 -0.00171 A5 A6 A7 A8 A9 1 0.00597 -0.00354 0.09219 -0.03294 -0.02804 A10 A11 A12 A13 A14 1 0.00255 0.01438 0.00500 0.09148 0.01703 A15 A16 A17 A18 A19 1 0.00565 -0.02872 -0.03556 0.00456 0.00269 A20 A21 A22 A23 A24 1 -0.00682 0.00510 0.02749 0.03456 -0.00443 A25 A26 A27 A28 A29 1 -0.09348 -0.00142 -0.01875 -0.08989 -0.01885 A30 D1 D2 D3 D4 1 -0.00087 -0.09831 -0.09987 0.02225 0.02070 D5 D6 D7 D8 D9 1 -0.04653 -0.09847 0.01713 -0.04308 -0.09502 D10 D11 D12 D13 D14 1 0.02058 -0.00286 -0.01201 -0.00259 -0.00139 D15 D16 D17 D18 D19 1 -0.01055 -0.00113 0.00721 -0.00195 0.00747 D20 D21 D22 D23 D24 1 0.04504 0.04109 -0.01960 -0.02355 0.09957 D25 D26 D27 D28 D29 1 0.09562 -0.01986 0.09451 -0.01831 0.09606 D30 D31 D32 D33 D34 1 -0.04611 -0.04767 0.00037 -0.00829 0.00087 D35 D36 D37 D38 D39 1 -0.00033 -0.00899 0.00017 0.00995 0.00130 D40 D41 D42 1 0.01046 0.04743 0.04898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06413 -0.22854 0.00024 -0.20696 2 R2 0.00417 0.00197 0.00058 0.00253 3 R3 0.00346 0.00346 0.00019 0.01273 4 R4 -0.06473 0.22768 0.00047 0.01609 5 R5 0.00000 -0.00006 -0.00003 0.01815 6 R6 0.57945 -0.56998 0.00000 0.02002 7 R7 -0.00418 -0.00199 0.00000 0.02239 8 R8 -0.00347 -0.00362 -0.00010 0.02720 9 R9 -0.06442 0.22670 0.00003 0.02913 10 R10 -0.00347 -0.00353 -0.00012 0.03031 11 R11 -0.00417 -0.00187 0.00053 0.03528 12 R12 0.06496 -0.22628 0.00073 0.04111 13 R13 0.00000 -0.00008 0.00091 0.04848 14 R14 0.00346 0.00360 0.00032 0.05445 15 R15 0.00417 0.00193 -0.00004 0.05666 16 R16 -0.57959 0.57350 0.00069 0.05867 17 A1 -0.04485 0.03333 0.00037 0.06347 18 A2 -0.01950 0.02968 0.00038 0.06888 19 A3 -0.01758 -0.00602 0.00024 0.06942 20 A4 0.00242 -0.00171 -0.00070 0.07188 21 A5 -0.01122 0.00597 0.00014 0.07957 22 A6 0.00876 -0.00354 0.00024 0.09217 23 A7 -0.10783 0.09219 -0.00049 0.10727 24 A8 0.04494 -0.03294 -0.00002 0.12234 25 A9 0.02085 -0.02804 0.00122 0.14112 26 A10 -0.04600 0.00255 -0.00061 0.15578 27 A11 -0.00887 0.01438 -0.00004 0.17272 28 A12 0.01784 0.00500 0.00052 0.25310 29 A13 -0.10845 0.09148 0.00009 0.29774 30 A14 -0.00892 0.01703 -0.00038 0.36112 31 A15 -0.04651 0.00565 -0.00008 0.38049 32 A16 0.02024 -0.02872 0.00003 0.38197 33 A17 0.04716 -0.03556 0.00012 0.38236 34 A18 0.01884 0.00456 0.00007 0.38540 35 A19 -0.00244 0.00269 0.00012 0.38744 36 A20 0.01108 -0.00682 -0.00014 0.38774 37 A21 -0.00863 0.00510 0.00003 0.38927 38 A22 -0.02112 0.02749 -0.00010 0.38943 39 A23 -0.04675 0.03456 -0.00074 0.39509 40 A24 -0.01863 -0.00443 0.00063 0.41697 41 A25 0.10818 -0.09348 -0.00243 0.42899 42 A26 0.04586 -0.00142 -0.00001 0.48219 43 A27 0.00845 -0.01875 0.000001000.00000 44 A28 0.10830 -0.08989 0.000001000.00000 45 A29 0.00891 -0.01885 0.000001000.00000 46 A30 0.04646 -0.00087 0.000001000.00000 47 D1 0.16645 -0.09831 0.000001000.00000 48 D2 0.16487 -0.09987 0.000001000.00000 49 D3 -0.01437 0.02225 0.000001000.00000 50 D4 -0.01595 0.02070 0.000001000.00000 51 D5 0.05540 -0.04653 0.000001000.00000 52 D6 0.16660 -0.09847 0.000001000.00000 53 D7 -0.01355 0.01713 0.000001000.00000 54 D8 0.05297 -0.04308 0.000001000.00000 55 D9 0.16417 -0.09502 0.000001000.00000 56 D10 -0.01597 0.02058 0.000001000.00000 57 D11 0.00189 -0.00286 0.000001000.00000 58 D12 0.00163 -0.01201 0.000001000.00000 59 D13 0.01278 -0.00259 0.000001000.00000 60 D14 -0.01097 -0.00139 0.000001000.00000 61 D15 -0.01124 -0.01055 0.000001000.00000 62 D16 -0.00008 -0.00113 0.000001000.00000 63 D17 0.00025 0.00721 0.000001000.00000 64 D18 -0.00002 -0.00195 0.000001000.00000 65 D19 0.01114 0.00747 0.000001000.00000 66 D20 -0.05390 0.04504 0.000001000.00000 67 D21 -0.05225 0.04109 0.000001000.00000 68 D22 0.01394 -0.01960 0.000001000.00000 69 D23 0.01560 -0.02355 0.000001000.00000 70 D24 -0.16575 0.09957 0.000001000.00000 71 D25 -0.16410 0.09562 0.000001000.00000 72 D26 0.01362 -0.01986 0.000001000.00000 73 D27 -0.16575 0.09451 0.000001000.00000 74 D28 0.01592 -0.01831 0.000001000.00000 75 D29 -0.16345 0.09606 0.000001000.00000 76 D30 0.05388 -0.04611 0.000001000.00000 77 D31 0.05230 -0.04767 0.000001000.00000 78 D32 -0.00236 0.00037 0.000001000.00000 79 D33 -0.00042 -0.00829 0.000001000.00000 80 D34 0.01113 0.00087 0.000001000.00000 81 D35 -0.01262 -0.00033 0.000001000.00000 82 D36 -0.01068 -0.00899 0.000001000.00000 83 D37 0.00087 0.00017 0.000001000.00000 84 D38 -0.00181 0.00995 0.000001000.00000 85 D39 0.00014 0.00130 0.000001000.00000 86 D40 0.01169 0.01046 0.000001000.00000 87 D41 -0.05502 0.04743 0.000001000.00000 88 D42 -0.05272 0.04898 0.000001000.00000 RFO step: Lambda0=2.699162769D-07 Lambda=-2.32795829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02664031 RMS(Int)= 0.00029093 Iteration 2 RMS(Cart)= 0.00037796 RMS(Int)= 0.00009040 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60477 0.00176 0.00000 0.00566 0.00566 2.61043 R2 2.02906 0.00005 0.00000 0.00033 0.00033 2.02939 R3 2.03000 0.00006 0.00000 -0.00008 -0.00008 2.02991 R4 2.61191 -0.00017 0.00000 -0.00143 -0.00143 2.61048 R5 2.03348 0.00019 0.00000 0.00064 0.00064 2.03412 R6 4.03985 0.00016 0.00000 0.00382 0.00382 4.04368 R7 2.02942 0.00006 0.00000 -0.00002 -0.00002 2.02940 R8 2.02975 -0.00002 0.00000 0.00020 0.00020 2.02995 R9 2.60917 0.00045 0.00000 0.00135 0.00136 2.61053 R10 2.03027 0.00002 0.00000 -0.00032 -0.00032 2.02995 R11 2.02942 0.00000 0.00000 -0.00004 -0.00004 2.02938 R12 2.61607 -0.00187 0.00000 -0.00558 -0.00558 2.61049 R13 2.03616 -0.00088 0.00000 -0.00197 -0.00197 2.03420 R14 2.02996 -0.00012 0.00000 0.00000 0.00000 2.02996 R15 2.02977 0.00001 0.00000 -0.00038 -0.00038 2.02938 R16 4.03897 0.00051 0.00000 0.00499 0.00498 4.04395 A1 2.09691 -0.00029 0.00000 -0.00827 -0.00828 2.08863 A2 2.07440 -0.00017 0.00000 0.00064 0.00065 2.07505 A3 2.00052 0.00016 0.00000 0.00186 0.00183 2.00235 A4 2.12438 -0.00012 0.00000 -0.00136 -0.00151 2.12286 A5 2.05348 -0.00038 0.00000 -0.00258 -0.00251 2.05097 A6 2.04762 0.00044 0.00000 0.00386 0.00393 2.05155 A7 1.80783 -0.00026 0.00000 -0.00376 -0.00406 1.80377 A8 2.08528 -0.00026 0.00000 0.00324 0.00329 2.08856 A9 2.08173 -0.00007 0.00000 -0.00691 -0.00688 2.07484 A10 1.76196 0.00065 0.00000 0.00043 0.00059 1.76254 A11 1.58806 0.00009 0.00000 0.00685 0.00691 1.59496 A12 2.00001 0.00011 0.00000 0.00195 0.00192 2.00192 A13 1.80187 0.00031 0.00000 0.00217 0.00188 1.80374 A14 1.60370 -0.00016 0.00000 -0.00888 -0.00882 1.59489 A15 1.76509 -0.00058 0.00000 -0.00360 -0.00344 1.76165 A16 2.06781 0.00004 0.00000 0.00698 0.00699 2.07481 A17 2.08922 0.00030 0.00000 -0.00040 -0.00036 2.08886 A18 2.00363 -0.00014 0.00000 -0.00140 -0.00146 2.00216 A19 2.12294 0.00026 0.00000 0.00006 -0.00011 2.12283 A20 2.05448 -0.00057 0.00000 -0.00360 -0.00353 2.05095 A21 2.04814 0.00029 0.00000 0.00339 0.00346 2.05160 A22 2.07807 -0.00008 0.00000 -0.00366 -0.00365 2.07442 A23 2.07887 0.00028 0.00000 0.01003 0.01003 2.08891 A24 2.00258 -0.00012 0.00000 -0.00069 -0.00071 2.00186 A25 1.80066 -0.00008 0.00000 0.00260 0.00230 1.80296 A26 1.74697 0.00061 0.00000 0.01376 0.01395 1.76092 A27 1.60035 0.00011 0.00000 -0.00429 -0.00421 1.59613 A28 1.80936 0.00003 0.00000 -0.00460 -0.00491 1.80445 A29 1.58743 0.00006 0.00000 0.00619 0.00627 1.59370 A30 1.77615 -0.00029 0.00000 -0.01307 -0.01287 1.76327 D1 3.07454 0.00049 0.00000 -0.00187 -0.00200 3.07254 D2 0.30104 0.00058 0.00000 -0.00246 -0.00251 0.29853 D3 -0.58258 -0.00010 0.00000 -0.01369 -0.01369 -0.59627 D4 2.92711 -0.00001 0.00000 -0.01427 -0.01420 2.91291 D5 -1.10901 0.00031 0.00000 -0.02138 -0.02128 -1.13029 D6 -3.04923 -0.00019 0.00000 -0.02084 -0.02073 -3.06996 D7 0.61821 0.00024 0.00000 -0.01779 -0.01778 0.60043 D8 1.66566 0.00006 0.00000 -0.02209 -0.02206 1.64360 D9 -0.27456 -0.00045 0.00000 -0.02154 -0.02151 -0.29607 D10 -2.89031 -0.00002 0.00000 -0.01849 -0.01856 -2.90887 D11 -0.04725 0.00030 0.00000 0.04211 0.04211 -0.00515 D12 2.04465 0.00035 0.00000 0.04718 0.04716 2.09180 D13 -2.21860 0.00009 0.00000 0.04319 0.04320 -2.17540 D14 2.12081 0.00019 0.00000 0.04436 0.04436 2.16517 D15 -2.07048 0.00023 0.00000 0.04943 0.04941 -2.02107 D16 -0.05054 -0.00002 0.00000 0.04544 0.04545 -0.00509 D17 -2.15010 0.00039 0.00000 0.04792 0.04794 -2.10216 D18 -0.05820 0.00044 0.00000 0.05300 0.05299 -0.00521 D19 1.96174 0.00018 0.00000 0.04900 0.04903 2.01077 D20 1.14709 0.00027 0.00000 -0.01307 -0.01318 1.13391 D21 -1.62678 0.00031 0.00000 -0.01328 -0.01332 -1.64010 D22 -0.59056 0.00027 0.00000 -0.00613 -0.00614 -0.59669 D23 2.91876 0.00031 0.00000 -0.00635 -0.00627 2.91249 D24 3.08891 -0.00008 0.00000 -0.01621 -0.01632 3.07259 D25 0.31504 -0.00004 0.00000 -0.01643 -0.01646 0.29858 D26 0.62239 0.00010 0.00000 -0.02163 -0.02163 0.60076 D27 -3.05964 0.00023 0.00000 -0.01044 -0.01031 -3.06995 D28 -2.88566 -0.00011 0.00000 -0.02282 -0.02289 -2.90855 D29 -0.28450 0.00002 0.00000 -0.01163 -0.01157 -0.29607 D30 1.15253 -0.00008 0.00000 -0.01702 -0.01711 1.13542 D31 -1.62096 0.00001 0.00000 -0.01760 -0.01762 -1.63858 D32 -0.04848 0.00012 0.00000 0.04266 0.04265 -0.00583 D33 -2.14758 0.00018 0.00000 0.04541 0.04543 -2.10214 D34 2.11922 0.00032 0.00000 0.04619 0.04623 2.16544 D35 -2.22032 0.00022 0.00000 0.04514 0.04510 -2.17522 D36 1.96376 0.00029 0.00000 0.04790 0.04789 2.01165 D37 -0.05263 0.00043 0.00000 0.04867 0.04868 -0.00395 D38 2.04910 -0.00004 0.00000 0.04253 0.04250 2.09160 D39 -0.05000 0.00003 0.00000 0.04529 0.04529 -0.00471 D40 -2.06639 0.00017 0.00000 0.04606 0.04608 -2.02031 D41 -1.10378 0.00004 0.00000 -0.02502 -0.02494 -1.12872 D42 1.67136 -0.00017 0.00000 -0.02621 -0.02620 1.64515 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.082746 0.001800 NO RMS Displacement 0.026655 0.001200 NO Predicted change in Energy=-1.220508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052059 -0.518837 0.165978 2 6 0 0.091628 0.343417 1.235597 3 6 0 1.187342 0.280815 2.074507 4 6 0 0.988430 -1.635915 3.004783 5 6 0 -0.170316 -2.141799 2.448236 6 6 0 -0.259823 -2.432602 1.100749 7 1 0 -0.946225 -0.484870 -0.427814 8 1 0 -0.796404 0.821718 1.611479 9 1 0 -1.089645 -1.985381 2.985931 10 1 0 0.610322 -2.803318 0.591490 11 1 0 -1.195246 -2.762002 0.688743 12 1 0 0.825943 -0.841630 -0.362027 13 1 0 1.235425 0.921833 2.934782 14 1 0 2.141720 0.010603 1.662124 15 1 0 1.935442 -1.954514 2.610354 16 1 0 1.003897 -1.361135 4.042822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381381 0.000000 3 C 2.412062 1.381404 0.000000 4 C 3.223243 2.802147 2.139821 0.000000 5 C 2.802979 2.777662 2.802136 1.381433 0.000000 6 C 2.139967 2.801425 3.225697 2.412092 1.381412 7 H 1.073906 2.128411 3.376388 4.104938 3.408682 8 H 2.107276 1.076411 2.107657 3.341690 3.142385 9 H 3.343572 3.143625 3.339312 2.107339 1.076451 10 H 2.416332 3.253591 3.470471 2.707356 2.120026 11 H 2.571370 3.405690 4.105582 3.376471 2.128603 12 H 1.074185 2.120367 2.706879 3.463048 3.252776 13 H 3.376303 2.128395 1.073913 2.570599 3.405683 14 H 2.707661 2.120275 1.074203 2.417402 3.255199 15 H 3.462124 3.251168 2.417329 1.074202 2.120277 16 H 4.105414 3.408554 2.569808 1.073903 2.128595 6 7 8 9 10 6 C 0.000000 7 H 2.569302 0.000000 8 H 3.337569 2.426589 0.000000 9 H 2.107730 3.731723 3.139254 0.000000 10 H 1.074209 2.972713 4.019967 3.048320 0.000000 11 H 1.073904 2.548341 3.722038 2.427214 1.808657 12 H 2.418634 1.808918 3.048518 4.023241 2.191781 13 H 4.105079 4.247995 2.426826 3.722963 4.445055 14 H 3.471570 3.761481 3.048450 4.022205 3.377808 15 H 2.706780 4.437829 4.020970 3.048468 2.559731 16 H 3.376510 4.955542 3.730597 2.426853 3.761181 11 12 13 14 15 11 H 0.000000 12 H 2.979454 0.000000 13 H 4.952120 3.761174 0.000000 14 H 4.446364 2.560226 1.808693 0.000000 15 H 3.761094 3.362223 2.978027 2.191660 0.000000 16 H 4.248353 4.438946 2.548195 2.973891 1.808823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067222 1.207813 0.181166 2 6 0 -1.388461 0.003842 -0.415050 3 6 0 -1.073018 -1.204237 0.175981 4 6 0 1.066793 -1.207819 0.181301 5 6 0 1.389191 -0.003827 -0.414367 6 6 0 1.072736 1.204260 0.176125 7 1 0 -1.269855 2.127440 -0.335070 8 1 0 -1.568292 0.006875 -1.476329 9 1 0 1.570931 -0.006905 -1.475361 10 1 0 1.099984 1.280631 1.247269 11 1 0 1.278460 2.120744 -0.344458 12 1 0 -1.091790 1.279214 1.252693 13 1 0 -1.277914 -2.120535 -0.345271 14 1 0 -1.101766 -1.280987 1.247054 15 1 0 1.089885 -1.279074 1.252888 16 1 0 1.270247 -2.127589 -0.334352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358588 3.7602029 2.3815784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8598723358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602796191 A.U. after 12 cycles Convg = 0.2317D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423500 -0.000019954 0.000259808 2 6 0.000437430 0.000498309 -0.000594894 3 6 -0.000191470 -0.000070810 0.000228130 4 6 -0.000226184 0.000250035 0.000042317 5 6 0.000257101 -0.000698132 0.000195652 6 6 -0.000035873 0.000138442 -0.000021173 7 1 0.000067027 0.000153515 -0.000101293 8 1 0.000017629 -0.000288009 0.000139995 9 1 0.000068677 0.000261936 -0.000188953 10 1 -0.000000053 -0.000017307 0.000001409 11 1 -0.000000631 -0.000135099 0.000092633 12 1 0.000022652 0.000028779 0.000002934 13 1 0.000034502 0.000152343 -0.000106275 14 1 -0.000011671 -0.000018797 -0.000017080 15 1 -0.000012556 -0.000071038 0.000018519 16 1 -0.000003080 -0.000164211 0.000048271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698132 RMS 0.000214703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240010 RMS 0.000087555 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.20690 0.00251 0.01308 0.01582 0.01986 Eigenvalues --- 0.02236 0.02404 0.02737 0.02919 0.03041 Eigenvalues --- 0.03499 0.04126 0.04772 0.05452 0.05666 Eigenvalues --- 0.05948 0.06320 0.06922 0.06967 0.07190 Eigenvalues --- 0.07922 0.09223 0.10748 0.12231 0.14185 Eigenvalues --- 0.15604 0.17199 0.25003 0.29780 0.36135 Eigenvalues --- 0.38049 0.38197 0.38237 0.38540 0.38744 Eigenvalues --- 0.38775 0.38927 0.38943 0.39436 0.41726 Eigenvalues --- 0.43020 0.482101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22876 -0.00195 -0.00348 -0.22794 0.00011 R6 R7 R8 R9 R10 1 0.57159 0.00199 0.00362 -0.22666 0.00348 R11 R12 R13 R14 R15 1 0.00188 0.22593 -0.00028 -0.00364 -0.00194 R16 A1 A2 A3 A4 1 -0.57154 -0.03422 -0.02999 0.00555 0.00009 A5 A6 A7 A8 A9 1 -0.00513 0.00493 -0.09280 0.03359 0.02778 A10 A11 A12 A13 A14 1 -0.00156 -0.01512 -0.00492 -0.09057 -0.01803 A15 A16 A17 A18 A19 1 -0.00540 0.02916 0.03440 -0.00507 -0.00032 A20 A21 A22 A23 A24 1 0.00577 -0.00579 -0.02692 -0.03407 0.00475 A25 A26 A27 A28 A29 1 0.09322 0.00238 0.01872 0.09082 0.01793 A30 D1 D2 D3 D4 1 0.00054 0.09819 0.09751 -0.02204 -0.02271 D5 D6 D7 D8 D9 1 0.04711 0.09829 -0.01711 0.04577 0.09695 D10 D11 D12 D13 D14 1 -0.01845 0.00129 0.01145 0.00155 0.00078 D15 D16 D17 D18 D19 1 0.01094 0.00103 -0.00788 0.00228 -0.00763 D20 D21 D22 D23 D24 1 -0.04635 -0.04419 0.01954 0.02170 -0.10037 D25 D26 D27 D28 D29 1 -0.09821 0.02030 -0.09464 0.02046 -0.09449 D30 D31 D32 D33 D34 1 0.04604 0.04536 0.00096 0.00887 -0.00013 D35 D36 D37 D38 D39 1 0.00088 0.00879 -0.00021 -0.00931 -0.00140 D40 D41 D42 1 -0.01040 -0.04628 -0.04612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.22876 -0.00002 -0.20690 2 R2 0.00417 -0.00195 0.00006 0.00251 3 R3 0.00347 -0.00348 0.00001 0.01308 4 R4 -0.06459 -0.22794 0.00008 0.01582 5 R5 0.00000 0.00011 0.00001 0.01986 6 R6 0.57940 0.57159 0.00000 0.02236 7 R7 -0.00418 0.00199 -0.00006 0.02404 8 R8 -0.00347 0.00362 0.00002 0.02737 9 R9 -0.06457 -0.22666 0.00003 0.02919 10 R10 -0.00347 0.00348 0.00000 0.03041 11 R11 -0.00417 0.00188 0.00002 0.03499 12 R12 0.06464 0.22593 0.00001 0.04126 13 R13 0.00000 -0.00028 0.00008 0.04772 14 R14 0.00346 -0.00364 -0.00002 0.05452 15 R15 0.00418 -0.00194 0.00000 0.05666 16 R16 -0.57943 -0.57154 -0.00002 0.05948 17 A1 -0.04570 -0.03422 0.00003 0.06320 18 A2 -0.02029 -0.02999 -0.00003 0.06922 19 A3 -0.01816 0.00555 -0.00006 0.06967 20 A4 0.00029 0.00009 0.00000 0.07190 21 A5 -0.01015 -0.00513 -0.00009 0.07922 22 A6 0.00983 0.00493 -0.00006 0.09223 23 A7 -0.10816 -0.09280 0.00000 0.10748 24 A8 0.04574 0.03359 0.00000 0.12231 25 A9 0.02043 0.02778 -0.00001 0.14185 26 A10 -0.04599 -0.00156 -0.00001 0.15604 27 A11 -0.00897 -0.01512 -0.00021 0.17199 28 A12 0.01820 -0.00492 0.00068 0.25003 29 A13 -0.10820 -0.09057 0.00000 0.29780 30 A14 -0.00893 -0.01803 -0.00001 0.36135 31 A15 -0.04606 -0.00540 0.00000 0.38049 32 A16 0.02020 0.02916 0.00000 0.38197 33 A17 0.04587 0.03440 0.00000 0.38237 34 A18 0.01814 -0.00507 0.00004 0.38540 35 A19 -0.00030 -0.00032 0.00000 0.38744 36 A20 0.01013 0.00577 0.00000 0.38775 37 A21 -0.00980 -0.00579 0.00000 0.38927 38 A22 -0.02034 -0.02692 -0.00002 0.38943 39 A23 -0.04591 -0.03407 -0.00026 0.39436 40 A24 -0.01818 0.00475 0.00002 0.41726 41 A25 0.10818 0.09322 0.00011 0.43020 42 A26 0.04607 0.00238 -0.00021 0.48210 43 A27 0.00893 0.01872 0.000001000.00000 44 A28 0.10822 0.09082 0.000001000.00000 45 A29 0.00894 0.01793 0.000001000.00000 46 A30 0.04597 0.00054 0.000001000.00000 47 D1 0.16626 0.09819 0.000001000.00000 48 D2 0.16439 0.09751 0.000001000.00000 49 D3 -0.01388 -0.02204 0.000001000.00000 50 D4 -0.01575 -0.02271 0.000001000.00000 51 D5 0.05479 0.04711 0.000001000.00000 52 D6 0.16631 0.09829 0.000001000.00000 53 D7 -0.01371 -0.01711 0.000001000.00000 54 D8 0.05265 0.04577 0.000001000.00000 55 D9 0.16416 0.09695 0.000001000.00000 56 D10 -0.01585 -0.01845 0.000001000.00000 57 D11 0.00026 0.00129 0.000001000.00000 58 D12 0.00079 0.01145 0.000001000.00000 59 D13 0.01190 0.00155 0.000001000.00000 60 D14 -0.01164 0.00078 0.000001000.00000 61 D15 -0.01110 0.01094 0.000001000.00000 62 D16 0.00001 0.00103 0.000001000.00000 63 D17 -0.00050 -0.00788 0.000001000.00000 64 D18 0.00004 0.00228 0.000001000.00000 65 D19 0.01115 -0.00763 0.000001000.00000 66 D20 -0.05467 -0.04635 0.000001000.00000 67 D21 -0.05278 -0.04419 0.000001000.00000 68 D22 0.01388 0.01954 0.000001000.00000 69 D23 0.01576 0.02170 0.000001000.00000 70 D24 -0.16624 -0.10037 0.000001000.00000 71 D25 -0.16436 -0.09821 0.000001000.00000 72 D26 0.01376 0.02030 0.000001000.00000 73 D27 -0.16624 -0.09464 0.000001000.00000 74 D28 0.01588 0.02046 0.000001000.00000 75 D29 -0.16412 -0.09449 0.000001000.00000 76 D30 0.05469 0.04604 0.000001000.00000 77 D31 0.05283 0.04536 0.000001000.00000 78 D32 -0.00029 0.00096 0.000001000.00000 79 D33 0.00050 0.00887 0.000001000.00000 80 D34 0.01168 -0.00013 0.000001000.00000 81 D35 -0.01187 0.00088 0.000001000.00000 82 D36 -0.01108 0.00879 0.000001000.00000 83 D37 0.00010 -0.00021 0.000001000.00000 84 D38 -0.00079 -0.00931 0.000001000.00000 85 D39 0.00000 -0.00140 0.000001000.00000 86 D40 0.01118 -0.01040 0.000001000.00000 87 D41 -0.05467 -0.04628 0.000001000.00000 88 D42 -0.05255 -0.04612 0.000001000.00000 RFO step: Lambda0=1.263132390D-09 Lambda=-4.99027818D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343746 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61043 -0.00012 0.00000 -0.00011 -0.00011 2.61032 R2 2.02939 0.00001 0.00000 0.00001 0.00001 2.02940 R3 2.02991 0.00001 0.00000 0.00002 0.00002 2.02993 R4 2.61048 -0.00002 0.00000 0.00005 0.00005 2.61052 R5 2.03412 -0.00009 0.00000 -0.00004 -0.00004 2.03409 R6 4.04368 0.00023 0.00000 0.00080 0.00080 4.04447 R7 2.02940 0.00001 0.00000 -0.00002 -0.00002 2.02938 R8 2.02995 0.00000 0.00000 0.00004 0.00004 2.02999 R9 2.61053 -0.00011 0.00000 -0.00014 -0.00014 2.61039 R10 2.02995 0.00000 0.00000 -0.00002 -0.00002 2.02992 R11 2.02938 0.00000 0.00000 0.00002 0.00002 2.02940 R12 2.61049 -0.00002 0.00000 -0.00001 -0.00001 2.61048 R13 2.03420 -0.00011 0.00000 -0.00005 -0.00005 2.03415 R14 2.02996 0.00001 0.00000 0.00002 0.00002 2.02998 R15 2.02938 0.00001 0.00000 -0.00001 -0.00001 2.02937 R16 4.04395 0.00024 0.00000 0.00056 0.00056 4.04451 A1 2.08863 -0.00002 0.00000 -0.00018 -0.00018 2.08846 A2 2.07505 -0.00005 0.00000 -0.00010 -0.00010 2.07495 A3 2.00235 0.00000 0.00000 -0.00026 -0.00026 2.00209 A4 2.12286 0.00020 0.00000 0.00034 0.00034 2.12320 A5 2.05097 -0.00009 0.00000 0.00003 0.00003 2.05100 A6 2.05155 -0.00015 0.00000 -0.00078 -0.00078 2.05077 A7 1.80377 0.00001 0.00000 -0.00019 -0.00019 1.80358 A8 2.08856 -0.00006 0.00000 0.00025 0.00025 2.08882 A9 2.07484 0.00000 0.00000 -0.00061 -0.00061 2.07423 A10 1.76254 0.00014 0.00000 0.00023 0.00023 1.76277 A11 1.59496 -0.00004 0.00000 0.00050 0.00050 1.59547 A12 2.00192 0.00001 0.00000 0.00008 0.00008 2.00201 A13 1.80374 0.00001 0.00000 -0.00011 -0.00011 1.80363 A14 1.59489 0.00001 0.00000 -0.00043 -0.00043 1.59445 A15 1.76165 0.00012 0.00000 0.00133 0.00134 1.76298 A16 2.07481 -0.00004 0.00000 0.00016 0.00016 2.07497 A17 2.08886 -0.00003 0.00000 -0.00048 -0.00048 2.08838 A18 2.00216 0.00000 0.00000 -0.00007 -0.00007 2.00209 A19 2.12283 0.00019 0.00000 0.00059 0.00059 2.12342 A20 2.05095 -0.00008 0.00000 0.00003 0.00003 2.05098 A21 2.05160 -0.00015 0.00000 -0.00088 -0.00088 2.05072 A22 2.07442 0.00002 0.00000 0.00013 0.00014 2.07455 A23 2.08891 -0.00008 0.00000 0.00001 0.00001 2.08891 A24 2.00186 0.00000 0.00000 0.00014 0.00014 2.00200 A25 1.80296 0.00003 0.00000 0.00038 0.00038 1.80334 A26 1.76092 0.00015 0.00000 0.00146 0.00146 1.76238 A27 1.59613 -0.00005 0.00000 -0.00084 -0.00084 1.59529 A28 1.80445 -0.00001 0.00000 -0.00058 -0.00059 1.80387 A29 1.59370 0.00001 0.00000 0.00034 0.00034 1.59403 A30 1.76327 0.00011 0.00000 -0.00025 -0.00024 1.76303 D1 3.07254 0.00002 0.00000 -0.00093 -0.00093 3.07161 D2 0.29853 0.00019 0.00000 0.00052 0.00052 0.29905 D3 -0.59627 -0.00013 0.00000 -0.00213 -0.00213 -0.59840 D4 2.91291 0.00005 0.00000 -0.00068 -0.00068 2.91223 D5 -1.13029 0.00013 0.00000 -0.00235 -0.00234 -1.13263 D6 -3.06996 -0.00002 0.00000 -0.00261 -0.00261 -3.07257 D7 0.60043 0.00009 0.00000 -0.00206 -0.00206 0.59837 D8 1.64360 -0.00004 0.00000 -0.00363 -0.00363 1.63997 D9 -0.29607 -0.00018 0.00000 -0.00390 -0.00390 -0.29997 D10 -2.90887 -0.00007 0.00000 -0.00335 -0.00335 -2.91222 D11 -0.00515 0.00004 0.00000 0.00547 0.00547 0.00032 D12 2.09180 -0.00001 0.00000 0.00550 0.00550 2.09730 D13 -2.17540 0.00001 0.00000 0.00548 0.00548 -2.16992 D14 2.16517 0.00003 0.00000 0.00577 0.00577 2.17094 D15 -2.02107 -0.00002 0.00000 0.00579 0.00579 -2.01527 D16 -0.00509 0.00000 0.00000 0.00578 0.00578 0.00069 D17 -2.10216 0.00004 0.00000 0.00599 0.00599 -2.09616 D18 -0.00521 0.00000 0.00000 0.00602 0.00602 0.00081 D19 2.01077 0.00002 0.00000 0.00601 0.00601 2.01678 D20 1.13391 -0.00013 0.00000 -0.00231 -0.00232 1.13159 D21 -1.64010 0.00003 0.00000 -0.00133 -0.00133 -1.64143 D22 -0.59669 -0.00014 0.00000 -0.00179 -0.00179 -0.59848 D23 2.91249 0.00002 0.00000 -0.00081 -0.00081 2.91168 D24 3.07259 0.00002 0.00000 -0.00096 -0.00096 3.07163 D25 0.29858 0.00018 0.00000 0.00003 0.00003 0.29861 D26 0.60076 0.00009 0.00000 -0.00291 -0.00291 0.59785 D27 -3.06995 -0.00002 0.00000 -0.00230 -0.00230 -3.07224 D28 -2.90855 -0.00006 0.00000 -0.00371 -0.00371 -2.91227 D29 -0.29607 -0.00016 0.00000 -0.00310 -0.00310 -0.29917 D30 1.13542 -0.00019 0.00000 -0.00293 -0.00293 1.13249 D31 -1.63858 -0.00001 0.00000 -0.00148 -0.00148 -1.64006 D32 -0.00583 0.00007 0.00000 0.00554 0.00554 -0.00029 D33 -2.10214 0.00004 0.00000 0.00540 0.00540 -2.09674 D34 2.16544 0.00003 0.00000 0.00521 0.00521 2.17066 D35 -2.17522 0.00002 0.00000 0.00498 0.00498 -2.17024 D36 2.01165 -0.00001 0.00000 0.00483 0.00483 2.01649 D37 -0.00395 -0.00003 0.00000 0.00465 0.00465 0.00070 D38 2.09160 0.00001 0.00000 0.00526 0.00526 2.09686 D39 -0.00471 -0.00001 0.00000 0.00512 0.00512 0.00041 D40 -2.02031 -0.00003 0.00000 0.00493 0.00493 -2.01538 D41 -1.12872 0.00007 0.00000 -0.00301 -0.00301 -1.13173 D42 1.64515 -0.00007 0.00000 -0.00381 -0.00381 1.64134 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.010579 0.001800 NO RMS Displacement 0.003438 0.001200 NO Predicted change in Energy=-2.499146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054794 -0.518022 0.166381 2 6 0 0.091999 0.343656 1.235967 3 6 0 1.189078 0.279760 2.073034 4 6 0 0.986715 -1.635346 3.006872 5 6 0 -0.170326 -2.141977 2.447646 6 6 0 -0.257211 -2.433210 1.100085 7 1 0 -0.950486 -0.483185 -0.425068 8 1 0 -0.794884 0.821888 1.614588 9 1 0 -1.091152 -1.985291 2.982639 10 1 0 0.614726 -2.801063 0.591797 11 1 0 -1.191157 -2.765240 0.686859 12 1 0 0.821694 -0.840109 -0.364577 13 1 0 1.240641 0.922169 2.932055 14 1 0 2.141842 0.006685 1.658749 15 1 0 1.934960 -1.954561 2.615952 16 1 0 0.998786 -1.359769 4.044755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381322 0.000000 3 C 2.412260 1.381429 0.000000 4 C 3.225143 2.802334 2.140242 0.000000 5 C 2.802633 2.777653 2.802343 1.381359 0.000000 6 C 2.140262 2.802035 3.224684 2.412421 1.381408 7 H 1.073913 2.128257 3.376437 4.105903 3.407746 8 H 2.107224 1.076392 2.107173 3.339244 3.141426 9 H 3.340393 3.142404 3.340252 2.107269 1.076424 10 H 2.416922 3.252300 3.466326 2.707371 2.120112 11 H 2.571421 3.407821 4.105975 3.376722 2.128597 12 H 1.074192 2.120259 2.707586 3.467896 3.253854 13 H 3.376574 2.128561 1.073902 2.571179 3.408002 14 H 2.706971 2.119942 1.074226 2.418268 3.253496 15 H 3.467443 3.253101 2.417290 1.074190 2.120302 16 H 4.106137 3.407817 2.571372 1.073914 2.128246 6 7 8 9 10 6 C 0.000000 7 H 2.570860 0.000000 8 H 3.339082 2.426442 0.000000 9 H 2.107154 3.726738 3.136812 0.000000 10 H 1.074219 2.975981 4.019810 3.048217 0.000000 11 H 1.073897 2.549918 3.726285 2.426711 1.808738 12 H 2.418107 1.808778 3.048385 4.021725 2.191535 13 H 4.105879 4.248097 2.426755 3.727351 4.441963 14 H 3.467081 3.760952 3.048092 4.021555 3.369558 15 H 2.707872 4.442809 4.020378 3.048403 2.560623 16 H 3.376520 4.954531 3.725935 2.426358 3.761350 11 12 13 14 15 11 H 0.000000 12 H 2.977116 0.000000 13 H 4.954951 3.761505 0.000000 14 H 4.442637 2.560019 1.808751 0.000000 15 H 3.761810 3.371189 2.976168 2.192151 0.000000 16 H 4.248138 4.443379 2.550262 2.977718 1.808778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071495 1.205131 0.178512 2 6 0 -1.388630 -0.001283 -0.414819 3 6 0 -1.068911 -1.207128 0.178532 4 6 0 1.071331 -1.205231 0.178629 5 6 0 1.389022 0.001294 -0.414265 6 6 0 1.068766 1.207189 0.178645 7 1 0 -1.276832 2.122727 -0.340277 8 1 0 -1.567450 -0.001589 -1.476253 9 1 0 1.569360 0.001621 -1.475474 10 1 0 1.093590 1.281021 1.250036 11 1 0 1.273085 2.125413 -0.339403 12 1 0 -1.097945 1.279344 1.249812 13 1 0 -1.272971 -2.125368 -0.339598 14 1 0 -1.095392 -1.280674 1.249910 15 1 0 1.096759 -1.279600 1.249939 16 1 0 1.277290 -2.122723 -0.340101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353779 3.7597649 2.3811553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8511044352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602799523 A.U. after 9 cycles Convg = 0.4922D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281869 -0.000059806 0.000149913 2 6 0.000368407 0.000471527 -0.000323360 3 6 -0.000168479 -0.000064175 0.000085563 4 6 -0.000131855 0.000268765 0.000005404 5 6 0.000107626 -0.000688649 0.000055796 6 6 -0.000022943 0.000179600 0.000031144 7 1 0.000043027 0.000105694 -0.000067424 8 1 -0.000010550 -0.000204834 0.000064760 9 1 0.000068761 0.000200784 -0.000101967 10 1 -0.000011366 -0.000065204 0.000029007 11 1 -0.000006022 -0.000086158 0.000067619 12 1 0.000020781 0.000020658 0.000005867 13 1 -0.000000638 0.000087258 -0.000057167 14 1 0.000014309 0.000001739 0.000019434 15 1 -0.000006545 -0.000057954 0.000003764 16 1 0.000017356 -0.000109245 0.000031646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688649 RMS 0.000169916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211162 RMS 0.000063092 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.20689 0.00310 0.01324 0.01633 0.01985 Eigenvalues --- 0.02241 0.02437 0.02731 0.02930 0.03043 Eigenvalues --- 0.03574 0.04117 0.04640 0.05450 0.05666 Eigenvalues --- 0.05984 0.06300 0.06914 0.06961 0.07182 Eigenvalues --- 0.07865 0.09212 0.10753 0.12227 0.14220 Eigenvalues --- 0.15614 0.16914 0.24030 0.29781 0.36141 Eigenvalues --- 0.38049 0.38197 0.38237 0.38540 0.38745 Eigenvalues --- 0.38775 0.38927 0.38942 0.39267 0.41728 Eigenvalues --- 0.43135 0.481341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22878 0.00196 0.00350 0.22802 -0.00021 R6 R7 R8 R9 R10 1 -0.57097 -0.00198 -0.00361 0.22661 -0.00347 R11 R12 R13 R14 R15 1 -0.00187 -0.22592 0.00024 0.00366 0.00194 R16 A1 A2 A3 A4 1 0.57210 0.03424 0.02985 -0.00561 0.00019 A5 A6 A7 A8 A9 1 0.00498 -0.00519 0.09306 -0.03370 -0.02797 A10 A11 A12 A13 A14 1 0.00191 0.01508 0.00486 0.09042 0.01788 A15 A16 A17 A18 A19 1 0.00615 -0.02929 -0.03453 0.00500 0.00024 A20 A21 A22 A23 A24 1 -0.00567 0.00575 0.02683 0.03405 -0.00478 A25 A26 A27 A28 A29 1 -0.09290 -0.00170 -0.01916 -0.09105 -0.01783 A30 D1 D2 D3 D4 1 -0.00022 -0.09818 -0.09709 0.02135 0.02244 D5 D6 D7 D8 D9 1 -0.04739 -0.09918 0.01681 -0.04643 -0.09822 D10 D11 D12 D13 D14 1 0.01777 0.00033 -0.01008 -0.00016 0.00100 D15 D16 D17 D18 D19 1 -0.00941 0.00051 0.00964 -0.00077 0.00915 D20 D21 D22 D23 D24 1 0.04570 0.04356 -0.01990 -0.02204 0.10046 D25 D26 D27 D28 D29 1 0.09832 -0.02113 0.09365 -0.02129 0.09349 D30 D31 D32 D33 D34 1 -0.04708 -0.04599 0.00023 -0.00757 0.00140 D35 D36 D37 D38 D39 1 0.00007 -0.00773 0.00124 0.01037 0.00256 D40 D41 D42 1 0.01154 0.04552 0.04536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 -0.22878 0.00004 -0.20689 2 R2 0.00417 0.00196 0.00005 0.00310 3 R3 0.00347 0.00350 -0.00003 0.01324 4 R4 -0.06457 0.22802 0.00007 0.01633 5 R5 0.00000 -0.00021 0.00001 0.01985 6 R6 0.57942 -0.57097 -0.00001 0.02241 7 R7 -0.00418 -0.00198 -0.00005 0.02437 8 R8 -0.00347 -0.00361 0.00001 0.02731 9 R9 -0.06459 0.22661 -0.00003 0.02930 10 R10 -0.00347 -0.00347 0.00000 0.03043 11 R11 -0.00417 -0.00187 0.00004 0.03574 12 R12 0.06460 -0.22592 -0.00005 0.04117 13 R13 0.00000 0.00024 0.00006 0.04640 14 R14 0.00346 0.00366 0.00001 0.05450 15 R15 0.00418 0.00194 0.00000 0.05666 16 R16 -0.57944 0.57210 -0.00002 0.05984 17 A1 -0.04578 0.03424 0.00001 0.06300 18 A2 -0.02037 0.02985 -0.00002 0.06914 19 A3 -0.01819 -0.00561 -0.00001 0.06961 20 A4 -0.00003 0.00019 -0.00002 0.07182 21 A5 -0.00997 0.00498 -0.00004 0.07865 22 A6 0.00997 -0.00519 -0.00002 0.09212 23 A7 -0.10819 0.09306 -0.00005 0.10753 24 A8 0.04587 -0.03370 0.00000 0.12227 25 A9 0.02037 -0.02797 0.00011 0.14220 26 A10 -0.04602 0.00191 -0.00008 0.15614 27 A11 -0.00895 0.01508 0.00024 0.16914 28 A12 0.01823 0.00486 0.00044 0.24030 29 A13 -0.10818 0.09042 0.00000 0.29781 30 A14 -0.00895 0.01788 -0.00001 0.36141 31 A15 -0.04607 0.00615 0.00000 0.38049 32 A16 0.02030 -0.02929 0.00000 0.38197 33 A17 0.04589 -0.03453 0.00000 0.38237 34 A18 0.01818 0.00500 0.00002 0.38540 35 A19 0.00003 0.00024 0.00001 0.38745 36 A20 0.00995 -0.00567 0.00000 0.38775 37 A21 -0.00995 0.00575 0.00000 0.38927 38 A22 -0.02023 0.02683 -0.00001 0.38942 39 A23 -0.04592 0.03405 -0.00016 0.39267 40 A24 -0.01816 -0.00478 -0.00002 0.41728 41 A25 0.10818 -0.09290 -0.00003 0.43135 42 A26 0.04605 -0.00170 -0.00015 0.48134 43 A27 0.00897 -0.01916 0.000001000.00000 44 A28 0.10823 -0.09105 0.000001000.00000 45 A29 0.00888 -0.01783 0.000001000.00000 46 A30 0.04602 -0.00022 0.000001000.00000 47 D1 0.16625 -0.09818 0.000001000.00000 48 D2 0.16436 -0.09709 0.000001000.00000 49 D3 -0.01384 0.02135 0.000001000.00000 50 D4 -0.01574 0.02244 0.000001000.00000 51 D5 0.05469 -0.04739 0.000001000.00000 52 D6 0.16626 -0.09918 0.000001000.00000 53 D7 -0.01374 0.01681 0.000001000.00000 54 D8 0.05257 -0.04643 0.000001000.00000 55 D9 0.16414 -0.09822 0.000001000.00000 56 D10 -0.01586 0.01777 0.000001000.00000 57 D11 0.00002 0.00033 0.000001000.00000 58 D12 0.00070 -0.01008 0.000001000.00000 59 D13 0.01183 -0.00016 0.000001000.00000 60 D14 -0.01178 0.00100 0.000001000.00000 61 D15 -0.01110 -0.00941 0.000001000.00000 62 D16 0.00003 0.00051 0.000001000.00000 63 D17 -0.00064 0.00964 0.000001000.00000 64 D18 0.00005 -0.00077 0.000001000.00000 65 D19 0.01118 0.00915 0.000001000.00000 66 D20 -0.05470 0.04570 0.000001000.00000 67 D21 -0.05279 0.04356 0.000001000.00000 68 D22 0.01384 -0.01990 0.000001000.00000 69 D23 0.01575 -0.02204 0.000001000.00000 70 D24 -0.16624 0.10046 0.000001000.00000 71 D25 -0.16433 0.09832 0.000001000.00000 72 D26 0.01382 -0.02113 0.000001000.00000 73 D27 -0.16621 0.09365 0.000001000.00000 74 D28 0.01591 -0.02129 0.000001000.00000 75 D29 -0.16412 0.09349 0.000001000.00000 76 D30 0.05471 -0.04708 0.000001000.00000 77 D31 0.05281 -0.04599 0.000001000.00000 78 D32 -0.00003 0.00023 0.000001000.00000 79 D33 0.00066 -0.00757 0.000001000.00000 80 D34 0.01182 0.00140 0.000001000.00000 81 D35 -0.01182 0.00007 0.000001000.00000 82 D36 -0.01112 -0.00773 0.000001000.00000 83 D37 0.00004 0.00124 0.000001000.00000 84 D38 -0.00070 0.01037 0.000001000.00000 85 D39 -0.00001 0.00256 0.000001000.00000 86 D40 0.01115 0.01154 0.000001000.00000 87 D41 -0.05461 0.04552 0.000001000.00000 88 D42 -0.05252 0.04536 0.000001000.00000 RFO step: Lambda0=7.021363491D-09 Lambda=-2.84186236D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187760 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 -0.00002 0.00000 0.00041 0.00041 2.61073 R2 2.02940 0.00000 0.00000 0.00003 0.00003 2.02943 R3 2.02993 0.00001 0.00000 0.00002 0.00002 2.02995 R4 2.61052 -0.00006 0.00000 -0.00036 -0.00036 2.61016 R5 2.03409 -0.00006 0.00000 0.00001 0.00001 2.03410 R6 4.04447 0.00016 0.00000 0.00034 0.00034 4.04481 R7 2.02938 0.00001 0.00000 0.00001 0.00001 2.02939 R8 2.02999 0.00000 0.00000 0.00001 0.00001 2.03001 R9 2.61039 -0.00001 0.00000 0.00041 0.00041 2.61080 R10 2.02992 0.00001 0.00000 0.00004 0.00004 2.02997 R11 2.02940 0.00000 0.00000 0.00003 0.00003 2.02943 R12 2.61048 -0.00010 0.00000 -0.00015 -0.00015 2.61033 R13 2.03415 -0.00008 0.00000 -0.00015 -0.00015 2.03400 R14 2.02998 0.00000 0.00000 0.00005 0.00005 2.03003 R15 2.02937 0.00001 0.00000 0.00003 0.00003 2.02940 R16 4.04451 0.00021 0.00000 0.00055 0.00055 4.04506 A1 2.08846 -0.00003 0.00000 -0.00070 -0.00070 2.08776 A2 2.07495 -0.00003 0.00000 0.00001 0.00001 2.07496 A3 2.00209 0.00000 0.00000 -0.00006 -0.00006 2.00202 A4 2.12320 0.00009 0.00000 0.00007 0.00006 2.12327 A5 2.05100 -0.00009 0.00000 -0.00075 -0.00075 2.05025 A6 2.05077 -0.00004 0.00000 0.00013 0.00013 2.05090 A7 1.80358 0.00002 0.00000 -0.00013 -0.00013 1.80345 A8 2.08882 -0.00005 0.00000 0.00015 0.00015 2.08897 A9 2.07423 0.00002 0.00000 0.00009 0.00009 2.07432 A10 1.76277 0.00009 0.00000 0.00018 0.00019 1.76296 A11 1.59547 -0.00005 0.00000 -0.00031 -0.00031 1.59516 A12 2.00201 0.00000 0.00000 -0.00013 -0.00013 2.00188 A13 1.80363 0.00004 0.00000 0.00066 0.00065 1.80429 A14 1.59445 0.00000 0.00000 -0.00037 -0.00037 1.59409 A15 1.76298 0.00006 0.00000 0.00084 0.00084 1.76382 A16 2.07497 -0.00003 0.00000 -0.00006 -0.00006 2.07492 A17 2.08838 -0.00002 0.00000 -0.00033 -0.00033 2.08806 A18 2.00209 0.00000 0.00000 -0.00021 -0.00021 2.00188 A19 2.12342 0.00009 0.00000 -0.00035 -0.00036 2.12306 A20 2.05098 -0.00009 0.00000 -0.00068 -0.00068 2.05030 A21 2.05072 -0.00004 0.00000 0.00032 0.00032 2.05104 A22 2.07455 0.00000 0.00000 -0.00108 -0.00108 2.07347 A23 2.08891 -0.00005 0.00000 0.00007 0.00007 2.08898 A24 2.00200 0.00000 0.00000 -0.00008 -0.00008 2.00192 A25 1.80334 0.00004 0.00000 0.00041 0.00041 1.80375 A26 1.76238 0.00009 0.00000 0.00149 0.00149 1.76387 A27 1.59529 -0.00004 0.00000 -0.00040 -0.00040 1.59489 A28 1.80387 0.00000 0.00000 0.00002 0.00001 1.80388 A29 1.59403 0.00002 0.00000 0.00155 0.00155 1.59558 A30 1.76303 0.00008 0.00000 0.00060 0.00060 1.76363 D1 3.07161 0.00001 0.00000 0.00007 0.00007 3.07167 D2 0.29905 0.00014 0.00000 0.00174 0.00174 0.30079 D3 -0.59840 -0.00010 0.00000 -0.00152 -0.00152 -0.59991 D4 2.91223 0.00003 0.00000 0.00015 0.00015 2.91239 D5 -1.13263 0.00012 0.00000 -0.00088 -0.00088 -1.13351 D6 -3.07257 0.00002 0.00000 -0.00109 -0.00109 -3.07366 D7 0.59837 0.00009 0.00000 -0.00129 -0.00129 0.59708 D8 1.63997 -0.00001 0.00000 -0.00272 -0.00272 1.63724 D9 -0.29997 -0.00012 0.00000 -0.00293 -0.00293 -0.30291 D10 -2.91222 -0.00005 0.00000 -0.00313 -0.00313 -2.91535 D11 0.00032 0.00002 0.00000 0.00278 0.00278 0.00310 D12 2.09730 -0.00001 0.00000 0.00272 0.00272 2.10002 D13 -2.16992 0.00000 0.00000 0.00252 0.00252 -2.16740 D14 2.17094 0.00001 0.00000 0.00297 0.00297 2.17390 D15 -2.01527 -0.00002 0.00000 0.00291 0.00291 -2.01236 D16 0.00069 -0.00001 0.00000 0.00271 0.00271 0.00340 D17 -2.09616 0.00001 0.00000 0.00279 0.00279 -2.09338 D18 0.00081 -0.00002 0.00000 0.00273 0.00273 0.00355 D19 2.01678 -0.00001 0.00000 0.00253 0.00253 2.01931 D20 1.13159 -0.00009 0.00000 -0.00169 -0.00169 1.12990 D21 -1.64143 0.00004 0.00000 0.00041 0.00041 -1.64102 D22 -0.59848 -0.00011 0.00000 -0.00163 -0.00163 -0.60011 D23 2.91168 0.00002 0.00000 0.00047 0.00047 2.91215 D24 3.07163 0.00001 0.00000 -0.00034 -0.00034 3.07129 D25 0.29861 0.00014 0.00000 0.00175 0.00175 0.30036 D26 0.59785 0.00013 0.00000 0.00061 0.00061 0.59846 D27 -3.07224 0.00002 0.00000 -0.00167 -0.00167 -3.07391 D28 -2.91227 -0.00001 0.00000 -0.00169 -0.00169 -2.91395 D29 -0.29917 -0.00012 0.00000 -0.00396 -0.00396 -0.30314 D30 1.13249 -0.00013 0.00000 -0.00174 -0.00174 1.13075 D31 -1.64006 0.00000 0.00000 -0.00007 -0.00007 -1.64014 D32 -0.00029 0.00003 0.00000 0.00316 0.00316 0.00287 D33 -2.09674 0.00003 0.00000 0.00383 0.00383 -2.09291 D34 2.17066 0.00001 0.00000 0.00349 0.00349 2.17415 D35 -2.17024 0.00000 0.00000 0.00314 0.00314 -2.16710 D36 2.01649 0.00000 0.00000 0.00381 0.00381 2.02030 D37 0.00070 -0.00002 0.00000 0.00347 0.00347 0.00417 D38 2.09686 0.00000 0.00000 0.00312 0.00312 2.09998 D39 0.00041 -0.00001 0.00000 0.00379 0.00379 0.00420 D40 -2.01538 -0.00002 0.00000 0.00345 0.00345 -2.01193 D41 -1.13173 0.00010 0.00000 -0.00088 -0.00088 -1.13261 D42 1.64134 -0.00004 0.00000 -0.00318 -0.00318 1.63816 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.005384 0.001800 NO RMS Displacement 0.001877 0.001200 NO Predicted change in Energy=-1.417881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056210 -0.517416 0.166606 2 6 0 0.092372 0.344254 1.236230 3 6 0 1.190002 0.279460 2.072191 4 6 0 0.985646 -1.634906 3.007527 5 6 0 -0.170721 -2.142583 2.447327 6 6 0 -0.255928 -2.433521 1.099675 7 1 0 -0.952680 -0.481189 -0.423607 8 1 0 -0.794403 0.821666 1.616149 9 1 0 -1.091913 -1.984752 2.981194 10 1 0 0.617356 -2.800875 0.593291 11 1 0 -1.188708 -2.767834 0.685619 12 1 0 0.819374 -0.839159 -0.366073 13 1 0 1.243490 0.922489 2.930638 14 1 0 2.141971 0.004419 1.657361 15 1 0 1.934470 -1.954395 2.618178 16 1 0 0.996312 -1.359275 4.045426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381538 0.000000 3 C 2.412325 1.381239 0.000000 4 C 3.225691 2.802232 2.140423 0.000000 5 C 2.802849 2.778548 2.803317 1.381574 0.000000 6 C 2.140552 2.802855 3.224402 2.412300 1.381329 7 H 1.073928 2.128038 3.376193 4.106196 3.407924 8 H 2.106951 1.076397 2.107089 3.337552 3.141116 9 H 3.338811 3.141926 3.340670 2.106973 1.076345 10 H 2.418664 3.252816 3.464612 2.706226 2.119402 11 H 2.572218 3.410195 4.106926 3.376773 2.128579 12 H 1.074204 2.120465 2.708101 3.470164 3.254907 13 H 3.376747 2.128485 1.073908 2.571510 3.410022 14 H 2.706781 2.119834 1.074234 2.418144 3.253031 15 H 3.469571 3.253751 2.417115 1.074213 2.120479 16 H 4.106310 3.407449 2.572280 1.073928 2.128253 6 7 8 9 10 6 C 0.000000 7 H 2.572441 0.000000 8 H 3.339603 2.425507 0.000000 9 H 2.107221 3.724615 3.134940 0.000000 10 H 1.074244 2.979939 4.020212 3.047908 0.000000 11 H 1.073911 2.552418 3.729058 2.427396 1.808724 12 H 2.417992 1.808764 3.048249 4.021144 2.193062 13 H 4.106518 4.247874 2.427150 3.729439 4.440572 14 H 3.464749 3.760732 3.048259 4.020863 3.365467 15 H 2.707998 4.445045 4.019618 3.048228 2.559586 16 H 3.376324 4.953974 3.723514 2.425798 3.760194 11 12 13 14 15 11 H 0.000000 12 H 2.976279 0.000000 13 H 4.957236 3.761859 0.000000 14 H 4.441069 2.560307 1.808689 0.000000 15 H 3.761742 3.375343 2.975155 2.191616 0.000000 16 H 4.248136 4.445577 2.551528 2.979103 1.808686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071570 -1.205584 0.177161 2 6 0 1.389062 0.001729 -0.414650 3 6 0 1.069184 1.206738 0.179869 4 6 0 -1.071237 1.205527 0.177215 5 6 0 -1.389484 -0.001734 -0.414382 6 6 0 -1.068980 -1.206771 0.179953 7 1 0 1.277460 -2.122180 -0.343208 8 1 0 1.566686 0.002805 -1.476290 9 1 0 -1.568249 -0.002750 -1.475777 10 1 0 -1.094165 -1.278220 1.251522 11 1 0 -1.274945 -2.125786 -0.336066 12 1 0 1.098892 -1.281497 1.248331 13 1 0 1.274398 2.125688 -0.336557 14 1 0 1.093985 1.278804 1.251395 15 1 0 -1.097627 1.281362 1.248422 16 1 0 -1.277121 2.122344 -0.342766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355859 3.7584445 2.3806718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8375273639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602800943 A.U. after 13 cycles Convg = 0.5449D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191292 -0.000036101 0.000184307 2 6 0.000166882 0.000174184 -0.000388014 3 6 -0.000068149 -0.000049146 0.000169115 4 6 -0.000193526 0.000068248 0.000002717 5 6 0.000301034 -0.000235041 0.000186751 6 6 -0.000033044 0.000052336 -0.000020027 7 1 0.000031119 0.000007011 -0.000053873 8 1 0.000046307 -0.000081183 0.000057060 9 1 -0.000015130 0.000086433 -0.000078139 10 1 -0.000026770 0.000004859 -0.000075134 11 1 -0.000016249 0.000002384 0.000031015 12 1 0.000017806 0.000020307 0.000006058 13 1 -0.000024737 0.000042151 -0.000024426 14 1 0.000005814 0.000047372 -0.000011314 15 1 -0.000020828 -0.000050441 -0.000002182 16 1 0.000020763 -0.000053373 0.000016084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388014 RMS 0.000111184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141896 RMS 0.000045851 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.20699 0.00150 0.01375 0.01658 0.01981 Eigenvalues --- 0.02247 0.02347 0.02735 0.03032 0.03109 Eigenvalues --- 0.03625 0.04201 0.04505 0.05476 0.05666 Eigenvalues --- 0.05993 0.06298 0.06884 0.06956 0.07179 Eigenvalues --- 0.07824 0.09184 0.10724 0.12218 0.14242 Eigenvalues --- 0.15504 0.16095 0.22141 0.29781 0.36142 Eigenvalues --- 0.38049 0.38197 0.38237 0.38535 0.38745 Eigenvalues --- 0.38775 0.38927 0.38934 0.39044 0.41736 Eigenvalues --- 0.43182 0.479831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22864 -0.00194 -0.00348 -0.22818 0.00011 R6 R7 R8 R9 R10 1 0.57268 0.00197 0.00362 -0.22668 0.00346 R11 R12 R13 R14 R15 1 0.00189 0.22585 -0.00034 -0.00359 -0.00195 R16 A1 A2 A3 A4 1 -0.57013 -0.03493 -0.02966 0.00551 0.00049 A5 A6 A7 A8 A9 1 -0.00537 0.00468 -0.09378 0.03400 0.02780 A10 A11 A12 A13 A14 1 -0.00179 -0.01488 -0.00480 -0.08984 -0.01874 A15 A16 A17 A18 A19 1 -0.00513 0.02940 0.03427 -0.00511 0.00000 A20 A21 A22 A23 A24 1 0.00538 -0.00608 -0.02757 -0.03378 0.00466 A25 A26 A27 A28 A29 1 0.09274 0.00311 0.01879 0.09090 0.01846 A30 D1 D2 D3 D4 1 0.00044 0.09799 0.09769 -0.02231 -0.02262 D5 D6 D7 D8 D9 1 0.04554 0.09756 -0.01891 0.04382 0.09584 D10 D11 D12 D13 D14 1 -0.02064 0.00286 0.01323 0.00311 0.00226 D15 D16 D17 D18 D19 1 0.01263 0.00251 -0.00626 0.00411 -0.00601 D20 D21 D22 D23 D24 1 -0.04757 -0.04423 0.01864 0.02198 -0.10078 D25 D26 D27 D28 D29 1 -0.09744 0.02009 -0.09530 0.01907 -0.09633 D30 D31 D32 D33 D34 1 0.04562 0.04532 0.00359 0.01186 0.00282 D35 D36 D37 D38 D39 1 0.00380 0.01208 0.00303 -0.00650 0.00177 D40 D41 D42 1 -0.00727 -0.04686 -0.04788 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.22864 0.00006 -0.20699 2 R2 0.00417 -0.00194 0.00003 0.00150 3 R3 0.00347 -0.00348 -0.00002 0.01375 4 R4 -0.06455 -0.22818 0.00005 0.01658 5 R5 0.00000 0.00011 0.00000 0.01981 6 R6 0.57945 0.57268 0.00000 0.02247 7 R7 -0.00418 0.00197 -0.00004 0.02347 8 R8 -0.00346 0.00362 0.00002 0.02735 9 R9 -0.06460 -0.22668 -0.00004 0.03032 10 R10 -0.00347 0.00346 0.00007 0.03109 11 R11 -0.00417 0.00189 -0.00002 0.03625 12 R12 0.06457 0.22585 0.00006 0.04201 13 R13 0.00000 -0.00034 0.00005 0.04505 14 R14 0.00346 -0.00359 -0.00006 0.05476 15 R15 0.00418 -0.00195 0.00001 0.05666 16 R16 -0.57943 -0.57013 -0.00001 0.05993 17 A1 -0.04592 -0.03493 -0.00001 0.06298 18 A2 -0.02045 -0.02966 -0.00004 0.06884 19 A3 -0.01826 0.00551 -0.00004 0.06956 20 A4 -0.00017 0.00049 0.00002 0.07179 21 A5 -0.00987 -0.00537 0.00000 0.07824 22 A6 0.01001 0.00468 -0.00006 0.09184 23 A7 -0.10821 -0.09378 0.00002 0.10724 24 A8 0.04593 0.03400 0.00000 0.12218 25 A9 0.02028 0.02780 -0.00005 0.14242 26 A10 -0.04604 -0.00179 -0.00005 0.15504 27 A11 -0.00889 -0.01488 0.00015 0.16095 28 A12 0.01822 -0.00480 0.00030 0.22141 29 A13 -0.10819 -0.08984 0.00002 0.29781 30 A14 -0.00898 -0.01874 0.00004 0.36142 31 A15 -0.04605 -0.00513 0.00000 0.38049 32 A16 0.02039 0.02940 -0.00001 0.38197 33 A17 0.04597 0.03427 0.00000 0.38237 34 A18 0.01822 -0.00511 0.00003 0.38535 35 A19 0.00017 0.00000 -0.00001 0.38745 36 A20 0.00986 0.00538 0.00000 0.38775 37 A21 -0.01000 -0.00608 -0.00001 0.38927 38 A22 -0.02036 -0.02757 -0.00002 0.38934 39 A23 -0.04608 -0.03378 -0.00008 0.39044 40 A24 -0.01830 0.00466 0.00006 0.41736 41 A25 0.10816 0.09274 -0.00012 0.43182 42 A26 0.04609 0.00311 -0.00007 0.47983 43 A27 0.00901 0.01879 0.000001000.00000 44 A28 0.10822 0.09090 0.000001000.00000 45 A29 0.00895 0.01846 0.000001000.00000 46 A30 0.04604 0.00044 0.000001000.00000 47 D1 0.16624 0.09799 0.000001000.00000 48 D2 0.16430 0.09769 0.000001000.00000 49 D3 -0.01378 -0.02231 0.000001000.00000 50 D4 -0.01572 -0.02262 0.000001000.00000 51 D5 0.05461 0.04554 0.000001000.00000 52 D6 0.16621 0.09756 0.000001000.00000 53 D7 -0.01380 -0.01891 0.000001000.00000 54 D8 0.05252 0.04382 0.000001000.00000 55 D9 0.16412 0.09584 0.000001000.00000 56 D10 -0.01589 -0.02064 0.000001000.00000 57 D11 -0.00011 0.00286 0.000001000.00000 58 D12 0.00067 0.01323 0.000001000.00000 59 D13 0.01184 0.00311 0.000001000.00000 60 D14 -0.01189 0.00226 0.000001000.00000 61 D15 -0.01111 0.01263 0.000001000.00000 62 D16 0.00006 0.00251 0.000001000.00000 63 D17 -0.00074 -0.00626 0.000001000.00000 64 D18 0.00004 0.00411 0.000001000.00000 65 D19 0.01121 -0.00601 0.000001000.00000 66 D20 -0.05472 -0.04757 0.000001000.00000 67 D21 -0.05280 -0.04423 0.000001000.00000 68 D22 0.01382 0.01864 0.000001000.00000 69 D23 0.01574 0.02198 0.000001000.00000 70 D24 -0.16621 -0.10078 0.000001000.00000 71 D25 -0.16429 -0.09744 0.000001000.00000 72 D26 0.01375 0.02009 0.000001000.00000 73 D27 -0.16619 -0.09530 0.000001000.00000 74 D28 0.01585 0.01907 0.000001000.00000 75 D29 -0.16409 -0.09633 0.000001000.00000 76 D30 0.05477 0.04562 0.000001000.00000 77 D31 0.05284 0.04532 0.000001000.00000 78 D32 0.00010 0.00359 0.000001000.00000 79 D33 0.00073 0.01186 0.000001000.00000 80 D34 0.01190 0.00282 0.000001000.00000 81 D35 -0.01181 0.00380 0.000001000.00000 82 D36 -0.01118 0.01208 0.000001000.00000 83 D37 -0.00001 0.00303 0.000001000.00000 84 D38 -0.00066 -0.00650 0.000001000.00000 85 D39 -0.00003 0.00177 0.000001000.00000 86 D40 0.01114 -0.00727 0.000001000.00000 87 D41 -0.05460 -0.04686 0.000001000.00000 88 D42 -0.05250 -0.04788 0.000001000.00000 RFO step: Lambda0=1.793274676D-08 Lambda=-1.91820348D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249530 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61073 -0.00008 0.00000 -0.00035 -0.00035 2.61038 R2 2.02943 0.00000 0.00000 0.00003 0.00003 2.02946 R3 2.02995 0.00001 0.00000 0.00006 0.00006 2.03001 R4 2.61016 0.00003 0.00000 0.00068 0.00068 2.61084 R5 2.03410 -0.00005 0.00000 -0.00010 -0.00010 2.03400 R6 4.04481 0.00011 0.00000 -0.00041 -0.00041 4.04440 R7 2.02939 0.00000 0.00000 0.00002 0.00002 2.02941 R8 2.03001 0.00000 0.00000 0.00007 0.00007 2.03008 R9 2.61080 -0.00014 0.00000 -0.00050 -0.00050 2.61029 R10 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R11 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R12 2.61033 0.00006 0.00000 0.00009 0.00009 2.61043 R13 2.03400 -0.00001 0.00000 0.00004 0.00004 2.03404 R14 2.03003 0.00001 0.00000 0.00002 0.00002 2.03005 R15 2.02940 0.00000 0.00000 -0.00002 -0.00002 2.02938 R16 4.04506 0.00002 0.00000 -0.00119 -0.00119 4.04386 A1 2.08776 0.00000 0.00000 0.00025 0.00025 2.08801 A2 2.07496 -0.00001 0.00000 -0.00007 -0.00007 2.07489 A3 2.00202 -0.00001 0.00000 -0.00058 -0.00058 2.00145 A4 2.12327 0.00012 0.00000 0.00057 0.00057 2.12384 A5 2.05025 -0.00003 0.00000 0.00013 0.00013 2.05038 A6 2.05090 -0.00011 0.00000 -0.00146 -0.00146 2.04943 A7 1.80345 0.00000 0.00000 0.00047 0.00047 1.80392 A8 2.08897 -0.00002 0.00000 -0.00041 -0.00041 2.08855 A9 2.07432 -0.00001 0.00000 -0.00102 -0.00102 2.07330 A10 1.76296 0.00005 0.00000 0.00074 0.00074 1.76370 A11 1.59516 0.00001 0.00000 0.00153 0.00153 1.59669 A12 2.00188 0.00000 0.00000 0.00006 0.00006 2.00194 A13 1.80429 -0.00001 0.00000 -0.00017 -0.00017 1.80412 A14 1.59409 0.00001 0.00000 0.00077 0.00077 1.59486 A15 1.76382 0.00006 0.00000 0.00126 0.00126 1.76508 A16 2.07492 -0.00002 0.00000 -0.00036 -0.00036 2.07455 A17 2.08806 -0.00001 0.00000 -0.00031 -0.00031 2.08775 A18 2.00188 0.00000 0.00000 -0.00026 -0.00026 2.00161 A19 2.12306 0.00012 0.00000 0.00120 0.00120 2.12427 A20 2.05030 -0.00002 0.00000 0.00009 0.00009 2.05039 A21 2.05104 -0.00012 0.00000 -0.00187 -0.00187 2.04918 A22 2.07347 0.00004 0.00000 0.00169 0.00169 2.07516 A23 2.08898 -0.00002 0.00000 0.00012 0.00012 2.08910 A24 2.00192 -0.00001 0.00000 -0.00032 -0.00033 2.00159 A25 1.80375 0.00001 0.00000 0.00072 0.00071 1.80446 A26 1.76387 0.00004 0.00000 0.00065 0.00065 1.76452 A27 1.59489 -0.00003 0.00000 -0.00072 -0.00072 1.59418 A28 1.80388 0.00001 0.00000 -0.00006 -0.00007 1.80382 A29 1.59558 -0.00003 0.00000 -0.00146 -0.00146 1.59412 A30 1.76363 0.00001 0.00000 -0.00140 -0.00140 1.76222 D1 3.07167 -0.00004 0.00000 -0.00195 -0.00195 3.06972 D2 0.30079 0.00006 0.00000 0.00066 0.00066 0.30145 D3 -0.59991 -0.00007 0.00000 -0.00294 -0.00294 -0.60285 D4 2.91239 0.00002 0.00000 -0.00033 -0.00033 2.91206 D5 -1.13351 0.00007 0.00000 -0.00035 -0.00034 -1.13385 D6 -3.07366 0.00002 0.00000 -0.00140 -0.00140 -3.07506 D7 0.59708 0.00008 0.00000 0.00142 0.00142 0.59850 D8 1.63724 0.00000 0.00000 -0.00263 -0.00263 1.63461 D9 -0.30291 -0.00006 0.00000 -0.00369 -0.00369 -0.30659 D10 -2.91535 0.00000 0.00000 -0.00087 -0.00087 -2.91622 D11 0.00310 0.00000 0.00000 0.00375 0.00375 0.00685 D12 2.10002 -0.00002 0.00000 0.00357 0.00357 2.10359 D13 -2.16740 -0.00002 0.00000 0.00362 0.00362 -2.16378 D14 2.17390 -0.00001 0.00000 0.00380 0.00379 2.17770 D15 -2.01236 -0.00003 0.00000 0.00361 0.00361 -2.00875 D16 0.00340 -0.00002 0.00000 0.00367 0.00367 0.00707 D17 -2.09338 0.00001 0.00000 0.00429 0.00429 -2.08908 D18 0.00355 -0.00001 0.00000 0.00411 0.00411 0.00766 D19 2.01931 -0.00001 0.00000 0.00417 0.00417 2.02348 D20 1.12990 -0.00008 0.00000 -0.00243 -0.00243 1.12747 D21 -1.64102 0.00000 0.00000 -0.00028 -0.00028 -1.64130 D22 -0.60011 -0.00008 0.00000 -0.00313 -0.00313 -0.60324 D23 2.91215 0.00000 0.00000 -0.00098 -0.00098 2.91117 D24 3.07129 -0.00002 0.00000 -0.00113 -0.00113 3.07016 D25 0.30036 0.00006 0.00000 0.00102 0.00102 0.30139 D26 0.59846 0.00002 0.00000 -0.00269 -0.00269 0.59577 D27 -3.07391 0.00003 0.00000 0.00027 0.00027 -3.07364 D28 -2.91395 -0.00005 0.00000 -0.00444 -0.00444 -2.91840 D29 -0.30314 -0.00003 0.00000 -0.00149 -0.00149 -0.30462 D30 1.13075 -0.00010 0.00000 -0.00338 -0.00339 1.12736 D31 -1.64014 -0.00001 0.00000 -0.00077 -0.00077 -1.64091 D32 0.00287 0.00001 0.00000 0.00368 0.00368 0.00655 D33 -2.09291 -0.00002 0.00000 0.00235 0.00235 -2.09056 D34 2.17415 -0.00001 0.00000 0.00319 0.00319 2.17734 D35 -2.16710 -0.00001 0.00000 0.00284 0.00284 -2.16426 D36 2.02030 -0.00005 0.00000 0.00152 0.00152 2.02182 D37 0.00417 -0.00003 0.00000 0.00235 0.00235 0.00652 D38 2.09998 0.00000 0.00000 0.00352 0.00352 2.10349 D39 0.00420 -0.00004 0.00000 0.00219 0.00219 0.00639 D40 -2.01193 -0.00002 0.00000 0.00303 0.00303 -2.00890 D41 -1.13261 0.00004 0.00000 -0.00147 -0.00147 -1.13408 D42 1.63816 -0.00003 0.00000 -0.00323 -0.00323 1.63494 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009690 0.001800 NO RMS Displacement 0.002495 0.001200 NO Predicted change in Energy=-9.516285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058307 -0.517527 0.167044 2 6 0 0.092900 0.344247 1.235976 3 6 0 1.191163 0.278303 2.071612 4 6 0 0.984716 -1.634368 3.009453 5 6 0 -0.169905 -2.142869 2.447060 6 6 0 -0.253985 -2.433752 1.099275 7 1 0 -0.955934 -0.481270 -0.421436 8 1 0 -0.792826 0.821708 1.618131 9 1 0 -1.092557 -1.984531 2.978294 10 1 0 0.619679 -2.798064 0.591324 11 1 0 -1.186220 -2.768555 0.684413 12 1 0 0.815989 -0.839032 -0.367951 13 1 0 1.246360 0.922980 2.928724 14 1 0 2.142302 0.002598 1.655224 15 1 0 1.934424 -1.955139 2.623306 16 1 0 0.992633 -1.358345 4.047284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381352 0.000000 3 C 2.412861 1.381599 0.000000 4 C 3.227154 2.802761 2.140205 0.000000 5 C 2.802261 2.778765 2.802774 1.381307 0.000000 6 C 2.139921 2.802908 3.223218 2.412919 1.381379 7 H 1.073945 2.128038 3.376724 4.106915 3.406908 8 H 2.106828 1.076347 2.106453 3.335827 3.140680 9 H 3.335401 3.140730 3.340339 2.106809 1.076368 10 H 2.416718 3.250721 3.461485 2.708281 2.120490 11 H 2.570406 3.410265 4.106046 3.377152 2.128686 12 H 1.074234 2.120281 2.709366 3.473886 3.255190 13 H 3.376995 2.128567 1.073917 2.571965 3.411339 14 H 2.707008 2.119561 1.074270 2.419420 3.252127 15 H 3.474324 3.256235 2.417657 1.074220 2.120024 16 H 4.107032 3.407607 2.573191 1.073939 2.127837 6 7 8 9 10 6 C 0.000000 7 H 2.572446 0.000000 8 H 3.340296 2.425735 0.000000 9 H 2.106114 3.719762 3.132868 0.000000 10 H 1.074256 2.979223 4.018986 3.048149 0.000000 11 H 1.073902 2.551001 3.730493 2.425976 1.808537 12 H 2.416760 1.808470 3.048092 4.018964 2.190103 13 H 4.106771 4.248010 2.426147 3.731837 4.438731 14 H 3.462235 3.761078 3.047506 4.020386 3.360650 15 H 2.709405 4.449372 4.019844 3.047867 2.562816 16 H 3.376584 4.953346 3.720387 2.425462 3.762386 11 12 13 14 15 11 H 0.000000 12 H 2.973108 0.000000 13 H 4.958005 3.762709 0.000000 14 H 4.438561 2.561384 1.808761 0.000000 15 H 3.762894 3.382929 2.974942 2.193884 0.000000 16 H 4.247940 4.449179 2.553429 2.982592 1.808549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076428 1.201818 0.175174 2 6 0 -1.389402 -0.007738 -0.414026 3 6 0 -1.063393 -1.211000 0.181536 4 6 0 1.076784 -1.201971 0.175216 5 6 0 1.389320 0.007730 -0.413812 6 6 0 1.063464 1.210903 0.181502 7 1 0 -1.285521 2.116705 -0.346955 8 1 0 -1.566323 -0.011961 -1.475725 9 1 0 1.566452 0.012122 -1.475496 10 1 0 1.085048 1.282537 1.253150 11 1 0 1.265404 2.131293 -0.333637 12 1 0 -1.105042 1.280080 1.246171 13 1 0 -1.266908 -2.131242 -0.333277 14 1 0 -1.087748 -1.281236 1.253231 15 1 0 1.106125 -1.280183 1.246183 16 1 0 1.286440 -2.116573 -0.347174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345324 3.7595529 2.3804282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8386859376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602800004 A.U. after 13 cycles Convg = 0.7974D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003486 0.000038259 -0.000043198 2 6 0.000132088 0.000127892 0.000133147 3 6 -0.000105904 -0.000010200 -0.000165897 4 6 0.000169736 0.000171748 -0.000045348 5 6 -0.000246998 -0.000323900 -0.000196175 6 6 0.000021439 0.000119249 -0.000022727 7 1 0.000007934 0.000031098 -0.000005084 8 1 -0.000047379 -0.000012326 -0.000040551 9 1 0.000026927 0.000020322 0.000048147 10 1 -0.000005848 -0.000136767 0.000135679 11 1 -0.000030827 -0.000034662 0.000088802 12 1 0.000018573 0.000027396 0.000031193 13 1 -0.000029350 -0.000031990 0.000023882 14 1 0.000047693 -0.000018234 0.000086342 15 1 0.000021110 0.000033119 -0.000026964 16 1 0.000017320 -0.000001005 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323900 RMS 0.000096456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212325 RMS 0.000056088 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.20733 -0.00239 0.01397 0.01598 0.01973 Eigenvalues --- 0.02104 0.02285 0.02730 0.03054 0.03450 Eigenvalues --- 0.03784 0.04223 0.04625 0.05568 0.05669 Eigenvalues --- 0.06038 0.06280 0.06825 0.06994 0.07199 Eigenvalues --- 0.07763 0.09093 0.10722 0.12210 0.13649 Eigenvalues --- 0.14635 0.15765 0.20693 0.29786 0.36141 Eigenvalues --- 0.38049 0.38198 0.38237 0.38528 0.38746 Eigenvalues --- 0.38774 0.38852 0.38928 0.38955 0.41765 Eigenvalues --- 0.43274 0.478131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22871 0.00199 0.00360 0.22827 -0.00044 R6 R7 R8 R9 R10 1 -0.56898 -0.00193 -0.00343 0.22628 -0.00333 R11 R12 R13 R14 R15 1 -0.00184 -0.22600 0.00017 0.00359 0.00196 R16 A1 A2 A3 A4 1 0.57163 0.03495 0.02884 -0.00643 0.00139 A5 A6 A7 A8 A9 1 0.00455 -0.00756 0.09375 -0.03477 -0.02947 A10 A11 A12 A13 A14 1 0.00423 0.01700 0.00468 0.09006 0.01881 A15 A16 A17 A18 A19 1 0.00942 -0.03047 -0.03515 0.00449 0.00185 A20 A21 A22 A23 A24 1 -0.00576 0.00308 0.02910 0.03352 -0.00514 A25 A26 A27 A28 A29 1 -0.09112 0.00019 -0.02036 -0.09140 -0.02006 A30 D1 D2 D3 D4 1 -0.00053 -0.09933 -0.09288 0.01693 0.02338 D5 D6 D7 D8 D9 1 -0.04714 -0.10178 0.01915 -0.05113 -0.10577 D10 D11 D12 D13 D14 1 0.01517 0.00616 -0.00519 0.00486 0.00702 D15 D16 D17 D18 D19 1 -0.00434 0.00572 0.01623 0.00487 0.01493 D20 D21 D22 D23 D24 1 0.04207 0.04397 -0.02398 -0.02208 0.10035 D25 D26 D27 D28 D29 1 0.10225 -0.02536 0.09249 -0.02906 0.08879 D30 D31 D32 D33 D34 1 -0.05216 -0.04571 0.00542 -0.00402 0.00584 D35 D36 D37 D38 D39 1 0.00329 -0.00616 0.00370 0.01451 0.00506 D40 D41 D42 1 0.01492 0.04348 0.03979 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 -0.22871 0.00016 -0.20733 2 R2 0.00417 0.00199 -0.00001 -0.00239 3 R3 0.00346 0.00360 -0.00002 0.01397 4 R4 -0.06454 0.22827 0.00005 0.01598 5 R5 0.00000 -0.00044 0.00000 0.01973 6 R6 0.57945 -0.56898 -0.00001 0.02104 7 R7 -0.00418 -0.00193 -0.00003 0.02285 8 R8 -0.00347 -0.00343 0.00000 0.02730 9 R9 -0.06461 0.22628 0.00001 0.03054 10 R10 -0.00347 -0.00333 0.00015 0.03450 11 R11 -0.00417 -0.00184 0.00008 0.03784 12 R12 0.06454 -0.22600 0.00013 0.04223 13 R13 0.00000 0.00017 0.00012 0.04625 14 R14 0.00346 0.00359 0.00011 0.05568 15 R15 0.00417 0.00196 -0.00003 0.05669 16 R16 -0.57952 0.57163 0.00010 0.06038 17 A1 -0.04598 0.03495 0.00002 0.06280 18 A2 -0.02051 0.02884 0.00002 0.06825 19 A3 -0.01827 -0.00643 -0.00009 0.06994 20 A4 -0.00042 0.00139 -0.00006 0.07199 21 A5 -0.00970 0.00455 -0.00002 0.07763 22 A6 0.01008 -0.00756 0.00001 0.09093 23 A7 -0.10822 0.09375 -0.00010 0.10722 24 A8 0.04617 -0.03477 0.00000 0.12210 25 A9 0.02041 -0.02947 0.00022 0.13649 26 A10 -0.04614 0.00423 0.00012 0.14635 27 A11 -0.00892 0.01700 0.00007 0.15765 28 A12 0.01837 0.00468 -0.00008 0.20693 29 A13 -0.10815 0.09006 -0.00005 0.29786 30 A14 -0.00902 0.01881 -0.00002 0.36141 31 A15 -0.04612 0.00942 -0.00001 0.38049 32 A16 0.02056 -0.03047 -0.00003 0.38198 33 A17 0.04603 -0.03515 -0.00001 0.38237 34 A18 0.01833 0.00449 -0.00002 0.38528 35 A19 0.00042 0.00185 0.00002 0.38746 36 A20 0.00970 -0.00576 0.00001 0.38774 37 A21 -0.01009 0.00308 0.00002 0.38852 38 A22 -0.02012 0.02910 0.00002 0.38928 39 A23 -0.04594 0.03352 0.00000 0.38955 40 A24 -0.01811 -0.00514 -0.00014 0.41765 41 A25 0.10820 -0.09112 0.00019 0.43274 42 A26 0.04607 0.00019 -0.00006 0.47813 43 A27 0.00896 -0.02036 0.000001000.00000 44 A28 0.10825 -0.09140 0.000001000.00000 45 A29 0.00873 -0.02006 0.000001000.00000 46 A30 0.04608 -0.00053 0.000001000.00000 47 D1 0.16618 -0.09933 0.000001000.00000 48 D2 0.16426 -0.09288 0.000001000.00000 49 D3 -0.01383 0.01693 0.000001000.00000 50 D4 -0.01575 0.02338 0.000001000.00000 51 D5 0.05455 -0.04714 0.000001000.00000 52 D6 0.16615 -0.10178 0.000001000.00000 53 D7 -0.01375 0.01915 0.000001000.00000 54 D8 0.05245 -0.05113 0.000001000.00000 55 D9 0.16405 -0.10577 0.000001000.00000 56 D10 -0.01585 0.01517 0.000001000.00000 57 D11 -0.00027 0.00616 0.000001000.00000 58 D12 0.00060 -0.00519 0.000001000.00000 59 D13 0.01178 0.00486 0.000001000.00000 60 D14 -0.01200 0.00702 0.000001000.00000 61 D15 -0.01113 -0.00434 0.000001000.00000 62 D16 0.00005 0.00572 0.000001000.00000 63 D17 -0.00082 0.01623 0.000001000.00000 64 D18 0.00005 0.00487 0.000001000.00000 65 D19 0.01124 0.01493 0.000001000.00000 66 D20 -0.05473 0.04207 0.000001000.00000 67 D21 -0.05276 0.04397 0.000001000.00000 68 D22 0.01374 -0.02398 0.000001000.00000 69 D23 0.01571 -0.02208 0.000001000.00000 70 D24 -0.16622 0.10035 0.000001000.00000 71 D25 -0.16426 0.10225 0.000001000.00000 72 D26 0.01393 -0.02536 0.000001000.00000 73 D27 -0.16615 0.09249 0.000001000.00000 74 D28 0.01598 -0.02906 0.000001000.00000 75 D29 -0.16410 0.08879 0.000001000.00000 76 D30 0.05465 -0.05216 0.000001000.00000 77 D31 0.05273 -0.04571 0.000001000.00000 78 D32 0.00028 0.00542 0.000001000.00000 79 D33 0.00086 -0.00402 0.000001000.00000 80 D34 0.01202 0.00584 0.000001000.00000 81 D35 -0.01180 0.00329 0.000001000.00000 82 D36 -0.01122 -0.00616 0.000001000.00000 83 D37 -0.00006 0.00370 0.000001000.00000 84 D38 -0.00060 0.01451 0.000001000.00000 85 D39 -0.00002 0.00506 0.000001000.00000 86 D40 0.01114 0.01492 0.000001000.00000 87 D41 -0.05447 0.04348 0.000001000.00000 88 D42 -0.05241 0.03979 0.000001000.00000 RFO step: Lambda0=1.308237604D-07 Lambda=-2.38952120D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03673790 RMS(Int)= 0.00057110 Iteration 2 RMS(Cart)= 0.00073112 RMS(Int)= 0.00018612 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 0.00003 0.00000 -0.00544 -0.00545 2.60492 R2 2.02946 0.00000 0.00000 -0.00028 -0.00028 2.02919 R3 2.03001 -0.00001 0.00000 0.00015 0.00015 2.03016 R4 2.61084 -0.00012 0.00000 0.00752 0.00752 2.61836 R5 2.03400 0.00002 0.00000 0.00012 0.00012 2.03412 R6 4.04440 -0.00006 0.00000 0.00456 0.00457 4.04897 R7 2.02941 0.00000 0.00000 0.00017 0.00017 2.02958 R8 2.03008 0.00001 0.00000 -0.00054 -0.00054 2.02954 R9 2.61029 0.00021 0.00000 -0.00643 -0.00642 2.60387 R10 2.02998 0.00002 0.00000 -0.00008 -0.00008 2.02990 R11 2.02945 0.00000 0.00000 -0.00055 -0.00055 2.02890 R12 2.61043 -0.00018 0.00000 0.00070 0.00071 2.61114 R13 2.03404 0.00000 0.00000 -0.00089 -0.00089 2.03315 R14 2.03005 -0.00002 0.00000 -0.00046 -0.00046 2.02958 R15 2.02938 0.00000 0.00000 -0.00032 -0.00032 2.02906 R16 4.04386 0.00019 0.00000 -0.00185 -0.00187 4.04200 A1 2.08801 -0.00001 0.00000 0.00922 0.00919 2.09720 A2 2.07489 -0.00002 0.00000 -0.00054 -0.00053 2.07435 A3 2.00145 0.00002 0.00000 0.00125 0.00116 2.00261 A4 2.12384 -0.00006 0.00000 0.00115 0.00083 2.12467 A5 2.05038 -0.00004 0.00000 0.00595 0.00603 2.05641 A6 2.04943 0.00010 0.00000 -0.00189 -0.00183 2.04761 A7 1.80392 0.00004 0.00000 0.00141 0.00086 1.80478 A8 2.08855 -0.00001 0.00000 -0.00960 -0.00958 2.07897 A9 2.07330 0.00005 0.00000 -0.00282 -0.00280 2.07051 A10 1.76370 -0.00002 0.00000 0.01460 0.01493 1.77863 A11 1.59669 -0.00007 0.00000 0.00269 0.00280 1.59949 A12 2.00194 -0.00001 0.00000 0.00330 0.00316 2.00510 A13 1.80412 0.00006 0.00000 -0.01124 -0.01176 1.79236 A14 1.59486 -0.00003 0.00000 0.01802 0.01811 1.61297 A15 1.76508 -0.00004 0.00000 -0.00792 -0.00759 1.75749 A16 2.07455 0.00003 0.00000 -0.01171 -0.01164 2.06291 A17 2.08775 -0.00002 0.00000 0.01038 0.01043 2.09818 A18 2.00161 0.00000 0.00000 0.00202 0.00201 2.00362 A19 2.12427 -0.00008 0.00000 0.00476 0.00437 2.12863 A20 2.05039 -0.00005 0.00000 0.00671 0.00681 2.05720 A21 2.04918 0.00011 0.00000 -0.00518 -0.00512 2.04406 A22 2.07516 -0.00007 0.00000 0.01932 0.01916 2.09432 A23 2.08910 -0.00004 0.00000 0.00371 0.00366 2.09275 A24 2.00159 0.00003 0.00000 -0.00412 -0.00465 1.99694 A25 1.80446 0.00004 0.00000 -0.00928 -0.00991 1.79455 A26 1.76452 0.00000 0.00000 -0.01304 -0.01268 1.75184 A27 1.59418 0.00001 0.00000 0.00277 0.00292 1.59710 A28 1.80382 -0.00002 0.00000 0.00252 0.00199 1.80581 A29 1.59412 0.00009 0.00000 -0.02911 -0.02890 1.56523 A30 1.76222 0.00009 0.00000 -0.01194 -0.01163 1.75059 D1 3.06972 0.00003 0.00000 0.01496 0.01472 3.08444 D2 0.30145 0.00003 0.00000 -0.00036 -0.00048 0.30097 D3 -0.60285 -0.00001 0.00000 0.03576 0.03578 -0.56707 D4 2.91206 -0.00001 0.00000 0.02044 0.02058 2.93264 D5 -1.13385 0.00005 0.00000 0.01870 0.01893 -1.11493 D6 -3.07506 0.00005 0.00000 0.00409 0.00435 -3.07071 D7 0.59850 0.00000 0.00000 0.02181 0.02184 0.62034 D8 1.63461 0.00002 0.00000 0.03561 0.03565 1.67026 D9 -0.30659 0.00002 0.00000 0.02100 0.02107 -0.28552 D10 -2.91622 -0.00002 0.00000 0.03872 0.03856 -2.87766 D11 0.00685 -0.00002 0.00000 -0.05670 -0.05663 -0.04977 D12 2.10359 0.00001 0.00000 -0.06555 -0.06558 2.03801 D13 -2.16378 0.00000 0.00000 -0.06030 -0.06033 -2.22411 D14 2.17770 -0.00002 0.00000 -0.06057 -0.06051 2.11719 D15 -2.00875 0.00001 0.00000 -0.06942 -0.06945 -2.07820 D16 0.00707 -0.00001 0.00000 -0.06417 -0.06421 -0.05714 D17 -2.08908 -0.00006 0.00000 -0.05478 -0.05467 -2.14375 D18 0.00766 -0.00003 0.00000 -0.06363 -0.06362 -0.05596 D19 2.02348 -0.00004 0.00000 -0.05838 -0.05838 1.96510 D20 1.12747 0.00002 0.00000 0.03274 0.03261 1.16008 D21 -1.64130 0.00004 0.00000 0.01487 0.01481 -1.62650 D22 -0.60324 0.00002 0.00000 0.02189 0.02189 -0.58135 D23 2.91117 0.00003 0.00000 0.00402 0.00409 2.91526 D24 3.07016 0.00001 0.00000 0.01993 0.01975 3.08991 D25 0.30139 0.00002 0.00000 0.00206 0.00195 0.30333 D26 0.59577 0.00015 0.00000 -0.00901 -0.00908 0.58669 D27 -3.07364 0.00000 0.00000 0.02908 0.02934 -3.04430 D28 -2.91840 0.00010 0.00000 0.01126 0.01100 -2.90739 D29 -0.30462 -0.00005 0.00000 0.04935 0.04943 -0.25520 D30 1.12736 0.00001 0.00000 0.03333 0.03318 1.16054 D31 -1.64091 0.00001 0.00000 0.01801 0.01798 -1.62293 D32 0.00655 -0.00001 0.00000 -0.05979 -0.05974 -0.05319 D33 -2.09056 0.00004 0.00000 -0.07193 -0.07180 -2.16236 D34 2.17734 -0.00002 0.00000 -0.05972 -0.05979 2.11754 D35 -2.16426 -0.00001 0.00000 -0.06073 -0.06075 -2.22501 D36 2.02182 0.00004 0.00000 -0.07287 -0.07281 1.94901 D37 0.00652 -0.00002 0.00000 -0.06066 -0.06080 -0.05428 D38 2.10349 -0.00003 0.00000 -0.06108 -0.06109 2.04241 D39 0.00639 0.00002 0.00000 -0.07323 -0.07315 -0.06676 D40 -2.00890 -0.00004 0.00000 -0.06102 -0.06114 -2.07004 D41 -1.13408 0.00008 0.00000 0.01774 0.01799 -1.11609 D42 1.63494 0.00003 0.00000 0.03801 0.03807 1.67301 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.108046 0.001800 NO RMS Displacement 0.036799 0.001200 NO Predicted change in Energy=-1.140426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031610 -0.528030 0.161779 2 6 0 0.085418 0.334516 1.230652 3 6 0 1.172168 0.288185 2.088937 4 6 0 1.005368 -1.644969 2.997743 5 6 0 -0.163073 -2.134536 2.455802 6 6 0 -0.278385 -2.428990 1.110721 7 1 0 -0.909334 -0.505117 -0.456379 8 1 0 -0.809570 0.810989 1.592076 9 1 0 -1.075785 -1.978030 3.003541 10 1 0 0.569759 -2.803117 0.568338 11 1 0 -1.228649 -2.723369 0.706695 12 1 0 0.860405 -0.860569 -0.336096 13 1 0 1.189184 0.935245 2.945977 14 1 0 2.137734 0.048761 1.684211 15 1 0 1.937115 -1.973705 2.576274 16 1 0 1.049686 -1.380877 4.037461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378467 0.000000 3 C 2.414379 1.385578 0.000000 4 C 3.219561 2.808431 2.142623 0.000000 5 C 2.803692 2.767482 2.790525 1.377907 0.000000 6 C 2.138934 2.789929 3.231725 2.413206 1.381754 7 H 1.073799 2.130865 3.382397 4.110512 3.419461 8 H 2.108067 1.076410 2.108905 3.361790 3.136893 9 H 3.356846 3.136781 3.320470 2.107643 1.075897 10 H 2.388086 3.243144 3.497322 2.726365 2.132267 11 H 2.559170 3.369267 4.091940 3.376785 2.131092 12 H 1.074315 2.117435 2.701410 3.427941 3.234995 13 H 3.373911 2.126387 1.074009 2.587272 3.390048 14 H 2.712294 2.121173 1.073986 2.424117 3.264330 15 H 3.434478 3.250748 2.436962 1.074177 2.109780 16 H 4.113084 3.427910 2.568563 1.073649 2.130828 6 7 8 9 10 6 C 0.000000 7 H 2.560310 0.000000 8 H 3.318332 2.436854 0.000000 9 H 2.102850 3.764070 3.137153 0.000000 10 H 1.074010 2.918658 4.001543 3.052670 0.000000 11 H 1.073731 2.524945 3.667590 2.419587 1.805484 12 H 2.418692 1.809086 3.049717 4.018796 2.162398 13 H 4.103657 4.249053 2.417335 3.690606 4.473500 14 H 3.507958 3.764775 3.045666 4.021842 3.440483 15 H 2.695101 4.410897 4.033292 3.043048 2.566981 16 H 3.380550 4.979891 3.773727 2.437870 3.779935 11 12 13 14 15 11 H 0.000000 12 H 2.986902 0.000000 13 H 4.923998 3.755669 0.000000 14 H 4.469091 2.557360 1.810429 0.000000 15 H 3.752251 3.298526 3.026230 2.219547 0.000000 16 H 4.252893 4.408463 2.564219 2.960658 1.809432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080502 1.190558 0.202497 2 6 0 -1.383718 -0.003768 -0.415414 3 6 0 -1.057014 -1.223249 0.155513 4 6 0 1.084875 -1.192027 0.202141 5 6 0 1.383753 0.003800 -0.413732 6 6 0 1.057674 1.220547 0.154108 7 1 0 -1.298039 2.121468 -0.286512 8 1 0 -1.567848 0.011741 -1.475844 9 1 0 1.569236 -0.008825 -1.473444 10 1 0 1.074226 1.336496 1.221713 11 1 0 1.224621 2.128847 -0.393630 12 1 0 -1.085096 1.234712 1.275894 13 1 0 -1.253618 -2.126042 -0.392033 14 1 0 -1.109656 -1.321996 1.223653 15 1 0 1.107368 -1.229710 1.275421 16 1 0 1.308400 -2.121855 -0.285894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5308749 3.7700156 2.3846017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9428409775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602488771 A.U. after 12 cycles Convg = 0.5528D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411074 0.000819726 -0.000014840 2 6 0.002694244 0.002772188 0.000965634 3 6 -0.002154381 -0.000466650 -0.002082960 4 6 0.002470138 0.002391736 -0.000606873 5 6 -0.003907232 -0.005424939 -0.002534137 6 6 0.000195011 0.001370287 -0.000633520 7 1 -0.000075331 0.000625137 0.000195674 8 1 -0.000402663 -0.000843887 -0.000203813 9 1 0.000017067 0.001007455 0.000395914 10 1 0.000484010 -0.001298250 0.002187400 11 1 -0.000214814 -0.001201676 0.001217695 12 1 -0.000084856 0.000463870 -0.000106855 13 1 0.000583557 -0.000478816 0.000338152 14 1 0.000405468 -0.000640775 0.000616027 15 1 0.000934172 0.001114542 0.000211505 16 1 -0.000533316 -0.000209945 0.000054996 ------------------------------------------------------------------- Cartesian Forces: Max 0.005424939 RMS 0.001500726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003305140 RMS 0.000817534 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.20893 0.00290 0.00403 0.01433 0.01683 Eigenvalues --- 0.01990 0.02290 0.02736 0.03058 0.03762 Eigenvalues --- 0.04005 0.04345 0.05066 0.05638 0.05741 Eigenvalues --- 0.06203 0.06335 0.06821 0.07192 0.07304 Eigenvalues --- 0.07727 0.09287 0.10640 0.12289 0.12649 Eigenvalues --- 0.15013 0.15781 0.20902 0.29823 0.36149 Eigenvalues --- 0.38049 0.38205 0.38237 0.38529 0.38748 Eigenvalues --- 0.38775 0.38810 0.38933 0.38956 0.41911 Eigenvalues --- 0.43442 0.477761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22947 0.00185 0.00328 0.22757 -0.00065 R6 R7 R8 R9 R10 1 -0.55315 -0.00205 -0.00331 0.22592 -0.00332 R11 R12 R13 R14 R15 1 -0.00199 -0.22656 0.00001 0.00311 0.00168 R16 A1 A2 A3 A4 1 0.57973 0.03645 0.02870 -0.00687 0.00079 A5 A6 A7 A8 A9 1 0.00895 -0.00591 0.08979 -0.03534 -0.03332 A10 A11 A12 A13 A14 1 0.01014 0.01956 0.00476 0.08775 0.01851 A15 A16 A17 A18 A19 1 0.00975 -0.03159 -0.03302 0.00484 0.00479 A20 A21 A22 A23 A24 1 -0.00264 0.00276 0.03309 0.03593 -0.00819 A25 A26 A27 A28 A29 1 -0.09635 -0.00005 -0.02136 -0.09051 -0.03427 A30 D1 D2 D3 D4 1 -0.00426 -0.09349 -0.10449 0.03109 0.02009 D5 D6 D7 D8 D9 1 -0.05153 -0.10970 0.01385 -0.03769 -0.09586 D10 D11 D12 D13 D14 1 0.02769 -0.00202 -0.01415 -0.00357 0.00055 D15 D16 D17 D18 D19 1 -0.01157 -0.00100 0.01167 -0.00045 0.01013 D20 D21 D22 D23 D24 1 0.04707 0.03081 -0.01575 -0.03202 0.10606 D25 D26 D27 D28 D29 1 0.08979 -0.04303 0.09513 -0.02793 0.11024 D30 D31 D32 D33 D34 1 -0.04232 -0.05332 0.00121 -0.01132 0.00413 D35 D36 D37 D38 D39 1 -0.00219 -0.01472 0.00073 0.00944 -0.00309 D40 D41 D42 1 0.01236 0.04306 0.05817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06413 -0.22947 0.00258 -0.20893 2 R2 0.00415 0.00185 0.00073 0.00290 3 R3 0.00345 0.00328 -0.00021 0.00403 4 R4 -0.06509 0.22757 -0.00015 0.01433 5 R5 0.00000 -0.00065 0.00019 0.01683 6 R6 0.57868 -0.55315 0.00002 0.01990 7 R7 -0.00419 -0.00205 -0.00015 0.02290 8 R8 -0.00348 -0.00331 0.00003 0.02736 9 R9 -0.06434 0.22592 0.00002 0.03058 10 R10 -0.00348 -0.00332 -0.00043 0.03762 11 R11 -0.00418 -0.00199 0.00017 0.04005 12 R12 0.06495 -0.22656 0.00099 0.04345 13 R13 0.00000 0.00001 -0.00188 0.05066 14 R14 0.00345 0.00311 0.00074 0.05638 15 R15 0.00416 0.00168 -0.00114 0.05741 16 R16 -0.57997 0.57973 -0.00145 0.06203 17 A1 -0.04489 0.03645 0.00134 0.06335 18 A2 -0.01875 0.02870 0.00031 0.06821 19 A3 -0.01742 -0.00687 -0.00055 0.07192 20 A4 0.00230 0.00079 -0.00252 0.07304 21 A5 -0.01133 0.00895 0.00116 0.07727 22 A6 0.00885 -0.00591 -0.00004 0.09287 23 A7 -0.10783 0.08979 -0.00101 0.10640 24 A8 0.04684 -0.03534 0.00000 0.12289 25 A9 0.02210 -0.03332 0.00262 0.12649 26 A10 -0.04644 0.01014 0.00241 0.15013 27 A11 -0.01012 0.01956 0.00092 0.15781 28 A12 0.01945 0.00476 -0.00160 0.20902 29 A13 -0.10771 0.08775 -0.00086 0.29823 30 A14 -0.00965 0.01851 0.00000 0.36149 31 A15 -0.04611 0.00975 -0.00008 0.38049 32 A16 0.02019 -0.03159 -0.00051 0.38205 33 A17 0.04586 -0.03302 -0.00012 0.38237 34 A18 0.01870 0.00484 -0.00035 0.38529 35 A19 -0.00236 0.00479 -0.00027 0.38748 36 A20 0.01129 -0.00264 0.00017 0.38775 37 A21 -0.00901 0.00276 0.00022 0.38810 38 A22 -0.01808 0.03309 0.00043 0.38933 39 A23 -0.04310 0.03593 0.00011 0.38956 40 A24 -0.01568 -0.00819 -0.00249 0.41911 41 A25 0.10874 -0.09635 0.00273 0.43442 42 A26 0.04568 -0.00005 -0.00086 0.47776 43 A27 0.00806 -0.02136 0.000001000.00000 44 A28 0.10842 -0.09051 0.000001000.00000 45 A29 0.00732 -0.03427 0.000001000.00000 46 A30 0.04499 -0.00426 0.000001000.00000 47 D1 0.16585 -0.09349 0.000001000.00000 48 D2 0.16473 -0.10449 0.000001000.00000 49 D3 -0.01508 0.03109 0.000001000.00000 50 D4 -0.01620 0.02009 0.000001000.00000 51 D5 0.05633 -0.05153 0.000001000.00000 52 D6 0.16663 -0.10970 0.000001000.00000 53 D7 -0.01227 0.01385 0.000001000.00000 54 D8 0.05351 -0.03769 0.000001000.00000 55 D9 0.16381 -0.09586 0.000001000.00000 56 D10 -0.01509 0.02769 0.000001000.00000 57 D11 0.00232 -0.00202 0.000001000.00000 58 D12 0.00156 -0.01415 0.000001000.00000 59 D13 0.01217 -0.00357 0.000001000.00000 60 D14 -0.01066 0.00055 0.000001000.00000 61 D15 -0.01142 -0.01157 0.000001000.00000 62 D16 -0.00081 -0.00100 0.000001000.00000 63 D17 0.00065 0.01167 0.000001000.00000 64 D18 -0.00011 -0.00045 0.000001000.00000 65 D19 0.01049 0.01013 0.000001000.00000 66 D20 -0.05448 0.04707 0.000001000.00000 67 D21 -0.05254 0.03081 0.000001000.00000 68 D22 0.01320 -0.01575 0.000001000.00000 69 D23 0.01513 -0.03202 0.000001000.00000 70 D24 -0.16694 0.10606 0.000001000.00000 71 D25 -0.16501 0.08979 0.000001000.00000 72 D26 0.01512 -0.04303 0.000001000.00000 73 D27 -0.16652 0.09513 0.000001000.00000 74 D28 0.01709 -0.02793 0.000001000.00000 75 D29 -0.16455 0.11024 0.000001000.00000 76 D30 0.05308 -0.04232 0.000001000.00000 77 D31 0.05196 -0.05332 0.000001000.00000 78 D32 -0.00225 0.00121 0.000001000.00000 79 D33 -0.00032 -0.01132 0.000001000.00000 80 D34 0.01072 0.00413 0.000001000.00000 81 D35 -0.01263 -0.00219 0.000001000.00000 82 D36 -0.01069 -0.01472 0.000001000.00000 83 D37 0.00035 0.00073 0.000001000.00000 84 D38 -0.00185 0.00944 0.000001000.00000 85 D39 0.00009 -0.00309 0.000001000.00000 86 D40 0.01112 0.01236 0.000001000.00000 87 D41 -0.05448 0.04306 0.000001000.00000 88 D42 -0.05251 0.05817 0.000001000.00000 RFO step: Lambda0=3.178125423D-05 Lambda=-6.22051988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02731292 RMS(Int)= 0.00034412 Iteration 2 RMS(Cart)= 0.00041713 RMS(Int)= 0.00012499 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60492 0.00004 0.00000 0.00552 0.00552 2.61044 R2 2.02919 -0.00004 0.00000 0.00019 0.00019 2.02938 R3 2.03016 -0.00016 0.00000 -0.00013 -0.00013 2.03003 R4 2.61836 -0.00180 0.00000 -0.00808 -0.00809 2.61027 R5 2.03412 -0.00011 0.00000 -0.00007 -0.00007 2.03405 R6 4.04897 -0.00087 0.00000 -0.00207 -0.00206 4.04691 R7 2.02958 -0.00001 0.00000 -0.00012 -0.00012 2.02947 R8 2.02954 0.00028 0.00000 0.00042 0.00042 2.02996 R9 2.60387 0.00331 0.00000 0.00648 0.00650 2.61037 R10 2.02990 0.00039 0.00000 0.00018 0.00018 2.03008 R11 2.02890 -0.00002 0.00000 0.00047 0.00047 2.02938 R12 2.61114 -0.00236 0.00000 -0.00062 -0.00062 2.61052 R13 2.03315 0.00033 0.00000 0.00078 0.00078 2.03393 R14 2.02958 -0.00027 0.00000 0.00033 0.00033 2.02991 R15 2.02906 0.00006 0.00000 0.00039 0.00039 2.02945 R16 4.04200 0.00307 0.00000 0.00452 0.00452 4.04652 A1 2.09720 -0.00005 0.00000 -0.00815 -0.00821 2.08898 A2 2.07435 -0.00052 0.00000 -0.00066 -0.00067 2.07369 A3 2.00261 0.00019 0.00000 -0.00043 -0.00051 2.00210 A4 2.12467 -0.00057 0.00000 -0.00077 -0.00094 2.12373 A5 2.05641 -0.00048 0.00000 -0.00631 -0.00628 2.05013 A6 2.04761 0.00087 0.00000 0.00302 0.00304 2.05065 A7 1.80478 0.00048 0.00000 -0.00023 -0.00051 1.80426 A8 2.07897 -0.00002 0.00000 0.00851 0.00850 2.08748 A9 2.07051 0.00065 0.00000 0.00498 0.00497 2.07547 A10 1.77863 -0.00035 0.00000 -0.01356 -0.01337 1.76526 A11 1.59949 -0.00089 0.00000 -0.00631 -0.00625 1.59324 A12 2.00510 -0.00025 0.00000 -0.00333 -0.00348 2.00162 A13 1.79236 0.00098 0.00000 0.01168 0.01142 1.80377 A14 1.61297 -0.00087 0.00000 -0.01749 -0.01746 1.59551 A15 1.75749 -0.00030 0.00000 0.00493 0.00511 1.76260 A16 2.06291 0.00065 0.00000 0.01076 0.01082 2.07373 A17 2.09818 -0.00053 0.00000 -0.00880 -0.00879 2.08939 A18 2.00362 -0.00004 0.00000 -0.00175 -0.00177 2.00186 A19 2.12863 -0.00102 0.00000 -0.00485 -0.00508 2.12355 A20 2.05720 -0.00044 0.00000 -0.00710 -0.00704 2.05016 A21 2.04406 0.00124 0.00000 0.00668 0.00668 2.05074 A22 2.09432 -0.00079 0.00000 -0.01919 -0.01941 2.07491 A23 2.09275 -0.00079 0.00000 -0.00492 -0.00504 2.08772 A24 1.99694 0.00061 0.00000 0.00532 0.00474 2.00168 A25 1.79455 0.00069 0.00000 0.00922 0.00887 1.80342 A26 1.75184 -0.00001 0.00000 0.01125 0.01146 1.76331 A27 1.59710 0.00008 0.00000 -0.00156 -0.00146 1.59564 A28 1.80581 -0.00044 0.00000 -0.00083 -0.00107 1.80474 A29 1.56523 0.00106 0.00000 0.02784 0.02801 1.59323 A30 1.75059 0.00160 0.00000 0.01449 0.01465 1.76525 D1 3.08444 0.00025 0.00000 -0.00793 -0.00808 3.07637 D2 0.30097 0.00065 0.00000 0.00436 0.00427 0.30523 D3 -0.56707 -0.00053 0.00000 -0.02810 -0.02807 -0.59514 D4 2.93264 -0.00014 0.00000 -0.01581 -0.01573 2.91691 D5 -1.11493 0.00059 0.00000 -0.01207 -0.01193 -1.12686 D6 -3.07071 0.00070 0.00000 0.00082 0.00098 -3.06974 D7 0.62034 0.00003 0.00000 -0.01803 -0.01802 0.60232 D8 1.67026 -0.00006 0.00000 -0.02612 -0.02609 1.64417 D9 -0.28552 0.00005 0.00000 -0.01323 -0.01319 -0.29871 D10 -2.87766 -0.00062 0.00000 -0.03208 -0.03218 -2.90984 D11 -0.04977 0.00011 0.00000 0.04050 0.04055 -0.00922 D12 2.03801 0.00071 0.00000 0.04880 0.04877 2.08679 D13 -2.22411 0.00043 0.00000 0.04366 0.04363 -2.18048 D14 2.11719 0.00014 0.00000 0.04401 0.04404 2.16123 D15 -2.07820 0.00074 0.00000 0.05231 0.05226 -2.02594 D16 -0.05714 0.00046 0.00000 0.04716 0.04712 -0.01002 D17 -2.14375 -0.00039 0.00000 0.03719 0.03728 -2.10648 D18 -0.05596 0.00021 0.00000 0.04549 0.04550 -0.01046 D19 1.96510 -0.00007 0.00000 0.04035 0.04036 2.00546 D20 1.16008 -0.00002 0.00000 -0.02499 -0.02504 1.13504 D21 -1.62650 0.00045 0.00000 -0.00938 -0.00943 -1.63592 D22 -0.58135 0.00023 0.00000 -0.01462 -0.01462 -0.59597 D23 2.91526 0.00070 0.00000 0.00098 0.00099 2.91625 D24 3.08991 0.00006 0.00000 -0.01464 -0.01473 3.07518 D25 0.30333 0.00053 0.00000 0.00097 0.00088 0.30422 D26 0.58669 0.00176 0.00000 0.01650 0.01641 0.60310 D27 -3.04430 -0.00031 0.00000 -0.02538 -0.02519 -3.06948 D28 -2.90739 0.00097 0.00000 -0.00162 -0.00185 -2.90925 D29 -0.25520 -0.00109 0.00000 -0.04351 -0.04344 -0.29864 D30 1.16054 -0.00020 0.00000 -0.02469 -0.02475 1.13579 D31 -1.62293 0.00020 0.00000 -0.01239 -0.01241 -1.63534 D32 -0.05319 0.00048 0.00000 0.04377 0.04379 -0.00940 D33 -2.16236 0.00106 0.00000 0.05611 0.05622 -2.10614 D34 2.11754 0.00011 0.00000 0.04406 0.04397 2.16151 D35 -2.22501 0.00028 0.00000 0.04467 0.04465 -2.18036 D36 1.94901 0.00087 0.00000 0.05702 0.05708 2.00609 D37 -0.05428 -0.00009 0.00000 0.04496 0.04483 -0.00945 D38 2.04241 0.00007 0.00000 0.04414 0.04414 2.08655 D39 -0.06676 0.00066 0.00000 0.05649 0.05657 -0.01019 D40 -2.07004 -0.00030 0.00000 0.04443 0.04431 -2.02573 D41 -1.11609 0.00100 0.00000 -0.01023 -0.01007 -1.12617 D42 1.67301 0.00022 0.00000 -0.02836 -0.02833 1.64468 Item Value Threshold Converged? Maximum Force 0.003305 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.079440 0.001800 NO RMS Displacement 0.027261 0.001200 NO Predicted change in Energy=-3.110421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050800 -0.518962 0.165450 2 6 0 0.091894 0.344209 1.234468 3 6 0 1.185905 0.282716 2.075498 4 6 0 0.989739 -1.637056 3.004020 5 6 0 -0.169593 -2.142869 2.448843 6 6 0 -0.261829 -2.433291 1.101441 7 1 0 -0.942471 -0.482936 -0.431951 8 1 0 -0.797245 0.820796 1.609796 9 1 0 -1.088075 -1.984037 2.986997 10 1 0 0.606412 -2.805858 0.590344 11 1 0 -1.198740 -2.762168 0.692316 12 1 0 0.828720 -0.842753 -0.359533 13 1 0 1.231222 0.925222 2.934855 14 1 0 2.141696 0.013694 1.665601 15 1 0 1.935777 -1.955422 2.606885 16 1 0 1.007820 -1.364897 4.042703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381385 0.000000 3 C 2.412553 1.381294 0.000000 4 C 3.223404 2.804077 2.141532 0.000000 5 C 2.804472 2.780042 2.803609 1.381346 0.000000 6 C 2.141324 2.803092 3.228222 2.412512 1.381428 7 H 1.073901 2.128622 3.376909 4.107471 3.413457 8 H 2.106719 1.076371 2.106963 3.343383 3.143446 9 H 3.344175 3.143948 3.337662 2.106655 1.076312 10 H 2.417096 3.256155 3.475742 2.709034 2.120320 11 H 2.574360 3.407234 4.107438 3.376283 2.127924 12 H 1.074245 2.119582 2.706222 3.459817 3.251754 13 H 3.376218 2.127666 1.073947 2.574562 3.407590 14 H 2.709468 2.120567 1.074209 2.417302 3.256730 15 H 3.459842 3.251420 2.419491 1.074272 2.119598 16 H 4.107234 3.412645 2.572205 1.073900 2.128833 6 7 8 9 10 6 C 0.000000 7 H 2.572635 0.000000 8 H 3.336792 2.426838 0.000000 9 H 2.107091 3.736805 3.138209 0.000000 10 H 1.074183 2.973229 4.020218 3.048052 0.000000 11 H 1.073940 2.554320 3.720296 2.425550 1.808558 12 H 2.419413 1.808819 3.047854 4.021927 2.192138 13 H 4.107337 4.247733 2.425153 3.720974 4.450627 14 H 3.476054 3.762772 3.048262 4.021000 3.385727 15 H 2.706324 4.437009 4.021315 3.047783 2.560643 16 H 3.377054 4.960244 3.735579 2.427060 3.762483 11 12 13 14 15 11 H 0.000000 12 H 2.983478 0.000000 13 H 4.952832 3.760417 0.000000 14 H 4.450979 2.560972 1.808550 0.000000 15 H 3.760534 3.356076 2.983633 2.192221 0.000000 16 H 4.248101 4.436710 2.553797 2.972676 1.808700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064033 1.210607 0.182750 2 6 0 -1.389797 0.008239 -0.414253 3 6 0 -1.077524 -1.201892 0.174000 4 6 0 1.063973 -1.210534 0.182783 5 6 0 1.390196 -0.008260 -0.414068 6 6 0 1.077256 1.201926 0.174032 7 1 0 -1.267852 2.131709 -0.330370 8 1 0 -1.568482 0.013352 -1.475677 9 1 0 1.569612 -0.013431 -1.475308 10 1 0 1.106039 1.281255 1.244896 11 1 0 1.286351 2.116141 -0.349262 12 1 0 -1.086077 1.279221 1.254574 13 1 0 -1.286594 -2.115939 -0.349612 14 1 0 -1.106348 -1.281652 1.244856 15 1 0 1.085850 -1.279289 1.254630 16 1 0 1.267080 -2.131874 -0.330189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354931 3.7555330 2.3791875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8037964189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602798585 A.U. after 12 cycles Convg = 0.5275D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058323 -0.000054057 0.000143253 2 6 0.000031847 0.000093119 -0.000274219 3 6 0.000022890 -0.000081565 0.000183881 4 6 -0.000052275 0.000027420 -0.000029477 5 6 0.000172907 -0.000093739 0.000161408 6 6 -0.000030328 0.000132802 -0.000145288 7 1 -0.000026651 -0.000016426 0.000033741 8 1 0.000011227 -0.000073393 0.000055039 9 1 -0.000040760 0.000098207 -0.000052414 10 1 0.000032029 0.000007512 0.000007645 11 1 0.000018056 -0.000033781 -0.000015145 12 1 -0.000031674 0.000003342 -0.000063345 13 1 0.000045898 -0.000006670 0.000003724 14 1 -0.000039836 -0.000013812 -0.000055317 15 1 0.000012322 0.000027001 0.000040247 16 1 -0.000067331 -0.000015961 0.000006267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274219 RMS 0.000080153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109740 RMS 0.000037240 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.20803 0.00269 0.01366 0.01625 0.01853 Eigenvalues --- 0.01988 0.02286 0.02730 0.03066 0.03798 Eigenvalues --- 0.04050 0.04592 0.05083 0.05636 0.05748 Eigenvalues --- 0.06211 0.06354 0.06793 0.07182 0.07314 Eigenvalues --- 0.07766 0.09143 0.10542 0.11862 0.12220 Eigenvalues --- 0.14971 0.15764 0.20524 0.29809 0.36151 Eigenvalues --- 0.38049 0.38207 0.38237 0.38520 0.38749 Eigenvalues --- 0.38759 0.38776 0.38933 0.38953 0.41968 Eigenvalues --- 0.43524 0.477671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22956 0.00192 0.00355 0.22939 -0.00013 R6 R7 R8 R9 R10 1 -0.56400 -0.00196 -0.00337 0.22459 -0.00330 R11 R12 R13 R14 R15 1 -0.00198 -0.22559 0.00001 0.00336 0.00171 R16 A1 A2 A3 A4 1 0.56923 0.03729 0.02892 -0.00649 0.00127 A5 A6 A7 A8 A9 1 0.00751 -0.00863 0.09083 -0.03646 -0.03252 A10 A11 A12 A13 A14 1 0.00970 0.02179 0.00606 0.08675 0.02465 A15 A16 A17 A18 A19 1 0.00878 -0.03451 -0.03204 0.00475 0.00308 A20 A21 A22 A23 A24 1 -0.00245 0.00066 0.03564 0.03774 -0.00664 A25 A26 A27 A28 A29 1 -0.09484 -0.00161 -0.01967 -0.09104 -0.03132 A30 D1 D2 D3 D4 1 -0.00777 -0.09479 -0.09347 0.02653 0.02785 D5 D6 D7 D8 D9 1 -0.04990 -0.10842 0.01956 -0.04796 -0.10647 D10 D11 D12 D13 D14 1 0.02150 -0.00046 -0.01487 -0.00336 -0.00016 D15 D16 D17 D18 D19 1 -0.01457 -0.00305 0.01220 -0.00221 0.00931 D20 D21 D22 D23 D24 1 0.04812 0.04411 -0.02147 -0.02548 0.10488 D25 D26 D27 D28 D29 1 0.10087 -0.03811 0.09738 -0.03473 0.10076 D30 D31 D32 D33 D34 1 -0.04379 -0.04248 -0.00041 -0.01352 0.00138 D35 D36 D37 D38 D39 1 -0.00306 -0.01616 -0.00126 0.00828 -0.00483 D40 D41 D42 1 0.01007 0.04170 0.04508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 -0.22956 -0.00004 -0.20803 2 R2 0.00417 0.00192 0.00014 0.00269 3 R3 0.00347 0.00355 0.00003 0.01366 4 R4 -0.06461 0.22939 0.00000 0.01625 5 R5 0.00000 -0.00013 -0.00013 0.01853 6 R6 0.57951 -0.56400 -0.00004 0.01988 7 R7 -0.00417 -0.00196 -0.00002 0.02286 8 R8 -0.00346 -0.00337 0.00000 0.02730 9 R9 -0.06453 0.22459 0.00001 0.03066 10 R10 -0.00346 -0.00330 0.00000 0.03798 11 R11 -0.00417 -0.00198 0.00007 0.04050 12 R12 0.06463 -0.22559 -0.00005 0.04592 13 R13 0.00000 0.00001 -0.00002 0.05083 14 R14 0.00347 0.00336 0.00000 0.05636 15 R15 0.00418 0.00171 0.00002 0.05748 16 R16 -0.57943 0.56923 -0.00001 0.06211 17 A1 -0.04610 0.03729 0.00001 0.06354 18 A2 -0.02026 0.02892 -0.00001 0.06793 19 A3 -0.01827 -0.00649 -0.00001 0.07182 20 A4 0.00053 0.00127 0.00001 0.07314 21 A5 -0.01020 0.00751 -0.00002 0.07766 22 A6 0.00965 -0.00863 -0.00004 0.09143 23 A7 -0.10820 0.09083 0.00004 0.10542 24 A8 0.04596 -0.03646 -0.00002 0.11862 25 A9 0.02044 -0.03252 0.00000 0.12220 26 A10 -0.04608 0.00970 -0.00009 0.14971 27 A11 -0.00888 0.02179 -0.00008 0.15764 28 A12 0.01824 0.00606 0.00015 0.20524 29 A13 -0.10827 0.08675 0.00000 0.29809 30 A14 -0.00891 0.02465 0.00004 0.36151 31 A15 -0.04605 0.00878 0.00000 0.38049 32 A16 0.02024 -0.03451 0.00002 0.38207 33 A17 0.04607 -0.03204 0.00001 0.38237 34 A18 0.01823 0.00475 0.00002 0.38520 35 A19 -0.00052 0.00308 0.00001 0.38749 36 A20 0.01020 -0.00245 -0.00001 0.38759 37 A21 -0.00964 0.00066 0.00000 0.38776 38 A22 -0.02047 0.03564 0.00001 0.38933 39 A23 -0.04601 0.03774 0.00000 0.38953 40 A24 -0.01826 -0.00664 0.00006 0.41968 41 A25 0.10821 -0.09484 -0.00015 0.43524 42 A26 0.04609 -0.00161 0.00005 0.47767 43 A27 0.00898 -0.01967 0.000001000.00000 44 A28 0.10814 -0.09104 0.000001000.00000 45 A29 0.00897 -0.03132 0.000001000.00000 46 A30 0.04607 -0.00777 0.000001000.00000 47 D1 0.16621 -0.09479 0.000001000.00000 48 D2 0.16432 -0.09347 0.000001000.00000 49 D3 -0.01383 0.02653 0.000001000.00000 50 D4 -0.01572 0.02785 0.000001000.00000 51 D5 0.05467 -0.04990 0.000001000.00000 52 D6 0.16615 -0.10842 0.000001000.00000 53 D7 -0.01379 0.01956 0.000001000.00000 54 D8 0.05255 -0.04796 0.000001000.00000 55 D9 0.16403 -0.10647 0.000001000.00000 56 D10 -0.01591 0.02150 0.000001000.00000 57 D11 0.00044 -0.00046 0.000001000.00000 58 D12 0.00096 -0.01487 0.000001000.00000 59 D13 0.01211 -0.00336 0.000001000.00000 60 D14 -0.01173 -0.00016 0.000001000.00000 61 D15 -0.01121 -0.01457 0.000001000.00000 62 D16 -0.00006 -0.00305 0.000001000.00000 63 D17 -0.00051 0.01220 0.000001000.00000 64 D18 0.00000 -0.00221 0.000001000.00000 65 D19 0.01116 0.00931 0.000001000.00000 66 D20 -0.05447 0.04812 0.000001000.00000 67 D21 -0.05264 0.04411 0.000001000.00000 68 D22 0.01393 -0.02147 0.000001000.00000 69 D23 0.01576 -0.02548 0.000001000.00000 70 D24 -0.16614 0.10488 0.000001000.00000 71 D25 -0.16431 0.10087 0.000001000.00000 72 D26 0.01368 -0.03811 0.000001000.00000 73 D27 -0.16623 0.09738 0.000001000.00000 74 D28 0.01586 -0.03473 0.000001000.00000 75 D29 -0.16405 0.10076 0.000001000.00000 76 D30 0.05461 -0.04379 0.000001000.00000 77 D31 0.05272 -0.04248 0.000001000.00000 78 D32 -0.00042 -0.00041 0.000001000.00000 79 D33 0.00053 -0.01352 0.000001000.00000 80 D34 0.01175 0.00138 0.000001000.00000 81 D35 -0.01210 -0.00306 0.000001000.00000 82 D36 -0.01114 -0.01616 0.000001000.00000 83 D37 0.00007 -0.00126 0.000001000.00000 84 D38 -0.00096 0.00828 0.000001000.00000 85 D39 -0.00001 -0.00483 0.000001000.00000 86 D40 0.01120 0.01007 0.000001000.00000 87 D41 -0.05477 0.04170 0.000001000.00000 88 D42 -0.05259 0.04508 0.000001000.00000 RFO step: Lambda0=6.760323981D-09 Lambda=-8.87505531D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00674151 RMS(Int)= 0.00001802 Iteration 2 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 -0.00006 0.00000 -0.00007 -0.00007 2.61037 R2 2.02938 0.00000 0.00000 0.00007 0.00007 2.02945 R3 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R4 2.61027 0.00011 0.00000 0.00058 0.00058 2.61085 R5 2.03405 -0.00002 0.00000 0.00003 0.00003 2.03408 R6 4.04691 -0.00005 0.00000 -0.00319 -0.00319 4.04371 R7 2.02947 0.00000 0.00000 -0.00004 -0.00004 2.02943 R8 2.02996 -0.00001 0.00000 0.00007 0.00007 2.03003 R9 2.61037 -0.00009 0.00000 -0.00002 -0.00002 2.61034 R10 2.03008 -0.00001 0.00000 -0.00010 -0.00010 2.02998 R11 2.02938 0.00000 0.00000 0.00007 0.00007 2.02945 R12 2.61052 0.00011 0.00000 0.00017 0.00016 2.61069 R13 2.03393 0.00002 0.00000 0.00015 0.00015 2.03408 R14 2.02991 0.00002 0.00000 0.00016 0.00016 2.03007 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04652 -0.00010 0.00000 -0.00299 -0.00299 4.04352 A1 2.08898 0.00000 0.00000 -0.00074 -0.00074 2.08824 A2 2.07369 0.00001 0.00000 0.00074 0.00074 2.07442 A3 2.00210 -0.00001 0.00000 -0.00062 -0.00062 2.00148 A4 2.12373 0.00008 0.00000 0.00008 0.00007 2.12380 A5 2.05013 -0.00001 0.00000 0.00001 0.00002 2.05015 A6 2.05065 -0.00008 0.00000 -0.00096 -0.00096 2.04969 A7 1.80426 -0.00001 0.00000 0.00036 0.00034 1.80460 A8 2.08748 0.00001 0.00000 0.00068 0.00068 2.08816 A9 2.07547 -0.00002 0.00000 -0.00140 -0.00140 2.07407 A10 1.76526 -0.00001 0.00000 -0.00112 -0.00111 1.76415 A11 1.59324 0.00003 0.00000 0.00194 0.00195 1.59519 A12 2.00162 0.00001 0.00000 0.00011 0.00011 2.00172 A13 1.80377 -0.00003 0.00000 0.00050 0.00048 1.80426 A14 1.59551 0.00000 0.00000 -0.00103 -0.00103 1.59449 A15 1.76260 0.00003 0.00000 0.00186 0.00187 1.76447 A16 2.07373 0.00001 0.00000 0.00101 0.00102 2.07475 A17 2.08939 -0.00002 0.00000 -0.00148 -0.00148 2.08792 A18 2.00186 0.00000 0.00000 -0.00018 -0.00018 2.00168 A19 2.12355 0.00008 0.00000 0.00056 0.00055 2.12409 A20 2.05016 -0.00001 0.00000 -0.00015 -0.00015 2.05002 A21 2.05074 -0.00008 0.00000 -0.00118 -0.00118 2.04956 A22 2.07491 0.00001 0.00000 -0.00051 -0.00051 2.07440 A23 2.08772 -0.00001 0.00000 0.00031 0.00031 2.08802 A24 2.00168 0.00000 0.00000 -0.00005 -0.00005 2.00163 A25 1.80342 -0.00001 0.00000 0.00111 0.00109 1.80451 A26 1.76331 0.00000 0.00000 0.00067 0.00068 1.76398 A27 1.59564 0.00001 0.00000 -0.00058 -0.00058 1.59506 A28 1.80474 0.00000 0.00000 -0.00029 -0.00031 1.80443 A29 1.59323 0.00002 0.00000 0.00221 0.00222 1.59545 A30 1.76525 -0.00001 0.00000 -0.00136 -0.00135 1.76389 D1 3.07637 -0.00006 0.00000 -0.00529 -0.00530 3.07107 D2 0.30523 0.00000 0.00000 -0.00246 -0.00246 0.30278 D3 -0.59514 -0.00006 0.00000 -0.00677 -0.00677 -0.60191 D4 2.91691 0.00001 0.00000 -0.00393 -0.00393 2.91298 D5 -1.12686 0.00000 0.00000 -0.00373 -0.00372 -1.13058 D6 -3.06974 0.00002 0.00000 -0.00291 -0.00290 -3.07264 D7 0.60232 0.00002 0.00000 -0.00166 -0.00166 0.60065 D8 1.64417 -0.00005 0.00000 -0.00636 -0.00636 1.63781 D9 -0.29871 -0.00003 0.00000 -0.00555 -0.00554 -0.30425 D10 -2.90984 -0.00003 0.00000 -0.00430 -0.00430 -2.91415 D11 -0.00922 0.00001 0.00000 0.01056 0.01056 0.00133 D12 2.08679 0.00002 0.00000 0.01140 0.01140 2.09819 D13 -2.18048 0.00003 0.00000 0.01121 0.01121 -2.16927 D14 2.16123 0.00002 0.00000 0.01098 0.01098 2.17221 D15 -2.02594 0.00003 0.00000 0.01182 0.01182 -2.01412 D16 -0.01002 0.00003 0.00000 0.01162 0.01162 0.00160 D17 -2.10648 0.00003 0.00000 0.01140 0.01140 -2.09508 D18 -0.01046 0.00004 0.00000 0.01224 0.01224 0.00178 D19 2.00546 0.00004 0.00000 0.01205 0.01205 2.01750 D20 1.13504 -0.00004 0.00000 -0.00565 -0.00566 1.12938 D21 -1.63592 0.00001 0.00000 -0.00304 -0.00305 -1.63897 D22 -0.59597 -0.00002 0.00000 -0.00506 -0.00506 -0.60103 D23 2.91625 0.00003 0.00000 -0.00245 -0.00245 2.91381 D24 3.07518 -0.00002 0.00000 -0.00369 -0.00370 3.07148 D25 0.30422 0.00003 0.00000 -0.00108 -0.00108 0.30313 D26 0.60310 0.00000 0.00000 -0.00231 -0.00231 0.60078 D27 -3.06948 -0.00001 0.00000 -0.00285 -0.00285 -3.07233 D28 -2.90925 -0.00003 0.00000 -0.00471 -0.00472 -2.91396 D29 -0.29864 -0.00004 0.00000 -0.00525 -0.00525 -0.30389 D30 1.13579 -0.00005 0.00000 -0.00655 -0.00656 1.12923 D31 -1.63534 0.00001 0.00000 -0.00372 -0.00372 -1.63906 D32 -0.00940 0.00002 0.00000 0.01055 0.01055 0.00116 D33 -2.10614 0.00001 0.00000 0.01049 0.01049 -2.09564 D34 2.16151 0.00001 0.00000 0.01020 0.01020 2.17171 D35 -2.18036 0.00003 0.00000 0.01065 0.01065 -2.16971 D36 2.00609 0.00001 0.00000 0.01059 0.01059 2.01668 D37 -0.00945 0.00001 0.00000 0.01029 0.01029 0.00084 D38 2.08655 0.00004 0.00000 0.01134 0.01134 2.09788 D39 -0.01019 0.00003 0.00000 0.01128 0.01128 0.00108 D40 -2.02573 0.00003 0.00000 0.01098 0.01098 -2.01475 D41 -1.12617 -0.00003 0.00000 -0.00460 -0.00460 -1.13077 D42 1.64468 -0.00006 0.00000 -0.00701 -0.00700 1.63767 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.020446 0.001800 NO RMS Displacement 0.006741 0.001200 NO Predicted change in Energy=-4.452632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055846 -0.518103 0.166542 2 6 0 0.092774 0.344427 1.235220 3 6 0 1.189308 0.279415 2.073196 4 6 0 0.986509 -1.635006 3.007426 5 6 0 -0.169560 -2.142987 2.447476 6 6 0 -0.256625 -2.433198 1.099595 7 1 0 -0.951610 -0.481910 -0.424760 8 1 0 -0.794109 0.821714 1.615015 9 1 0 -1.090811 -1.984119 2.981023 10 1 0 0.615039 -2.801822 0.591300 11 1 0 -1.190652 -2.766371 0.687382 12 1 0 0.820077 -0.840050 -0.365548 13 1 0 1.241058 0.923267 2.931157 14 1 0 2.142141 0.005819 1.659361 15 1 0 1.935310 -1.954140 2.617705 16 1 0 0.997429 -1.360549 4.045642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381346 0.000000 3 C 2.412835 1.381600 0.000000 4 C 3.225615 2.803147 2.139841 0.000000 5 C 2.802827 2.779499 2.802614 1.381335 0.000000 6 C 2.139741 2.802798 3.224421 2.412946 1.381515 7 H 1.073938 2.128169 3.376823 4.106803 3.408888 8 H 2.106707 1.076386 2.106647 3.338395 3.142054 9 H 3.337912 3.141787 3.338664 2.106617 1.076390 10 H 2.417825 3.253656 3.466962 2.708711 2.120153 11 H 2.571725 3.409454 4.106277 3.376777 2.128184 12 H 1.074249 2.120004 2.708692 3.469382 3.254248 13 H 3.376774 2.128336 1.073927 2.572037 3.409649 14 H 2.708163 2.120014 1.074246 2.417658 3.253069 15 H 3.469164 3.254169 2.416977 1.074222 2.120170 16 H 4.106887 3.409372 2.572323 1.073936 2.127959 6 7 8 9 10 6 C 0.000000 7 H 2.571806 0.000000 8 H 3.339012 2.425886 0.000000 9 H 2.106492 3.724965 3.134758 0.000000 10 H 1.074265 2.978046 4.020411 3.047842 0.000000 11 H 1.073933 2.552011 3.727211 2.425423 1.808593 12 H 2.417447 1.808493 3.047899 4.019941 2.192293 13 H 4.106523 4.247881 2.425789 3.727330 4.443323 14 H 3.466442 3.762012 3.047822 4.019779 3.369814 15 H 2.709009 4.445037 4.020010 3.048001 2.562810 16 H 3.376747 4.955326 3.725564 2.425490 3.762442 11 12 13 14 15 11 H 0.000000 12 H 2.976979 0.000000 13 H 4.955923 3.762284 0.000000 14 H 4.442667 2.561954 1.808626 0.000000 15 H 3.762646 3.374128 2.976526 2.191493 0.000000 16 H 4.247581 4.445332 2.552890 2.978534 1.808584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072328 -1.204573 0.177727 2 6 0 1.389826 0.002650 -0.413818 3 6 0 1.067364 1.208257 0.178930 4 6 0 -1.072474 1.204664 0.177685 5 6 0 -1.389668 -0.002675 -0.413760 6 6 0 -1.067409 -1.208277 0.178909 7 1 0 1.279811 -2.121444 -0.341542 8 1 0 1.567583 0.003743 -1.475425 9 1 0 -1.567166 -0.003799 -1.475414 10 1 0 -1.093174 -1.282543 1.250295 11 1 0 -1.272195 -2.126311 -0.339364 12 1 0 1.099117 -1.279908 1.248996 13 1 0 1.272479 2.126430 -0.338955 14 1 0 1.092820 1.282038 1.250337 15 1 0 -1.098671 1.280262 1.248922 16 1 0 -1.280405 2.121261 -0.341885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347362 3.7591960 2.3802261 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8344150087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602802271 A.U. after 12 cycles Convg = 0.7796D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008675 -0.000099254 -0.000077446 2 6 0.000107710 0.000114871 0.000204680 3 6 -0.000102108 0.000058085 -0.000148929 4 6 0.000047309 0.000066699 0.000003276 5 6 -0.000118706 -0.000111038 -0.000089383 6 6 0.000026808 -0.000002887 0.000057723 7 1 0.000001340 0.000033506 0.000002066 8 1 -0.000008689 -0.000031515 -0.000010623 9 1 0.000024524 0.000018254 0.000014218 10 1 -0.000005966 0.000008092 0.000005208 11 1 -0.000001524 -0.000001543 0.000000774 12 1 0.000005735 -0.000010425 0.000013525 13 1 -0.000007384 -0.000007193 0.000008750 14 1 0.000013652 0.000004929 0.000016018 15 1 -0.000005719 -0.000045660 0.000000538 16 1 0.000014341 0.000005079 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204680 RMS 0.000059628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151019 RMS 0.000027451 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.20783 0.00288 0.01421 0.01653 0.01741 Eigenvalues --- 0.01982 0.02365 0.02758 0.03060 0.03795 Eigenvalues --- 0.04119 0.04764 0.05127 0.05638 0.05741 Eigenvalues --- 0.06203 0.06362 0.06825 0.07177 0.07289 Eigenvalues --- 0.07794 0.08949 0.10441 0.11336 0.12210 Eigenvalues --- 0.15082 0.15817 0.20366 0.29816 0.36145 Eigenvalues --- 0.38049 0.38208 0.38238 0.38516 0.38722 Eigenvalues --- 0.38750 0.38775 0.38934 0.38951 0.42004 Eigenvalues --- 0.43685 0.477221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22962 0.00193 0.00344 0.22998 -0.00008 R6 R7 R8 R9 R10 1 -0.56538 -0.00196 -0.00343 0.22397 -0.00336 R11 R12 R13 R14 R15 1 -0.00197 -0.22517 -0.00044 0.00333 0.00165 R16 A1 A2 A3 A4 1 0.56703 0.03718 0.02986 -0.00603 0.00085 A5 A6 A7 A8 A9 1 0.00847 -0.00739 0.09089 -0.03630 -0.03276 A10 A11 A12 A13 A14 1 0.00847 0.02284 0.00607 0.08586 0.02690 A15 A16 A17 A18 A19 1 0.00774 -0.03552 -0.03142 0.00483 0.00180 A20 A21 A22 A23 A24 1 -0.00083 0.00232 0.03578 0.03935 -0.00685 A25 A26 A27 A28 A29 1 -0.09577 -0.00310 -0.01935 -0.09053 -0.03332 A30 D1 D2 D3 D4 1 -0.00940 -0.09530 -0.09962 0.02847 0.02415 D5 D6 D7 D8 D9 1 -0.05135 -0.10851 0.01917 -0.04380 -0.10096 D10 D11 D12 D13 D14 1 0.02671 -0.00064 -0.01564 -0.00361 -0.00072 D15 D16 D17 D18 D19 1 -0.01573 -0.00370 0.01175 -0.00326 0.00877 D20 D21 D22 D23 D24 1 0.04877 0.03841 -0.02274 -0.03310 0.10379 D25 D26 D27 D28 D29 1 0.09342 -0.04059 0.09781 -0.03086 0.10754 D30 D31 D32 D33 D34 1 -0.04181 -0.04613 -0.00218 -0.01469 0.00108 D35 D36 D37 D38 D39 1 -0.00358 -0.01610 -0.00033 0.00740 -0.00512 D40 D41 D42 1 0.01066 0.04122 0.05095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 -0.22962 -0.00004 -0.20783 2 R2 0.00417 0.00193 -0.00001 0.00288 3 R3 0.00347 0.00344 -0.00002 0.01421 4 R4 -0.06456 0.22998 -0.00001 0.01653 5 R5 0.00000 -0.00008 0.00003 0.01741 6 R6 0.57950 -0.56538 0.00001 0.01982 7 R7 -0.00418 -0.00196 0.00002 0.02365 8 R8 -0.00346 -0.00343 0.00003 0.02758 9 R9 -0.06457 0.22397 0.00000 0.03060 10 R10 -0.00347 -0.00336 0.00001 0.03795 11 R11 -0.00417 -0.00197 -0.00006 0.04119 12 R12 0.06456 -0.22517 -0.00001 0.04764 13 R13 0.00000 -0.00044 0.00003 0.05127 14 R14 0.00346 0.00333 -0.00001 0.05638 15 R15 0.00418 0.00165 -0.00002 0.05741 16 R16 -0.57951 0.56703 -0.00002 0.06203 17 A1 -0.04605 0.03718 0.00000 0.06362 18 A2 -0.02049 0.02986 0.00002 0.06825 19 A3 -0.01830 -0.00603 0.00002 0.07177 20 A4 -0.00010 0.00085 0.00001 0.07289 21 A5 -0.00985 0.00847 0.00000 0.07794 22 A6 0.00992 -0.00739 0.00001 0.08949 23 A7 -0.10822 0.09089 0.00003 0.10441 24 A8 0.04613 -0.03630 0.00002 0.11336 25 A9 0.02043 -0.03276 0.00001 0.12210 26 A10 -0.04613 0.00847 0.00009 0.15082 27 A11 -0.00889 0.02284 0.00007 0.15817 28 A12 0.01832 0.00607 -0.00006 0.20366 29 A13 -0.10818 0.08586 -0.00004 0.29816 30 A14 -0.00895 0.02690 -0.00001 0.36145 31 A15 -0.04613 0.00774 0.00000 0.38049 32 A16 0.02042 -0.03552 0.00000 0.38208 33 A17 0.04606 -0.03142 -0.00001 0.38238 34 A18 0.01828 0.00483 0.00000 0.38516 35 A19 0.00010 0.00180 -0.00001 0.38722 36 A20 0.00985 -0.00083 0.00001 0.38750 37 A21 -0.00992 0.00232 -0.00001 0.38775 38 A22 -0.02043 0.03578 0.00000 0.38934 39 A23 -0.04610 0.03935 0.00001 0.38951 40 A24 -0.01831 -0.00685 -0.00007 0.42004 41 A25 0.10819 -0.09577 0.00016 0.43685 42 A26 0.04611 -0.00310 -0.00004 0.47722 43 A27 0.00895 -0.01935 0.000001000.00000 44 A28 0.10824 -0.09053 0.000001000.00000 45 A29 0.00884 -0.03332 0.000001000.00000 46 A30 0.04614 -0.00940 0.000001000.00000 47 D1 0.16617 -0.09530 0.000001000.00000 48 D2 0.16426 -0.09962 0.000001000.00000 49 D3 -0.01383 0.02847 0.000001000.00000 50 D4 -0.01574 0.02415 0.000001000.00000 51 D5 0.05457 -0.05135 0.000001000.00000 52 D6 0.16614 -0.10851 0.000001000.00000 53 D7 -0.01377 0.01917 0.000001000.00000 54 D8 0.05246 -0.04380 0.000001000.00000 55 D9 0.16402 -0.10096 0.000001000.00000 56 D10 -0.01588 0.02671 0.000001000.00000 57 D11 -0.00004 -0.00064 0.000001000.00000 58 D12 0.00074 -0.01564 0.000001000.00000 59 D13 0.01193 -0.00361 0.000001000.00000 60 D14 -0.01195 -0.00072 0.000001000.00000 61 D15 -0.01117 -0.01573 0.000001000.00000 62 D16 0.00002 -0.00370 0.000001000.00000 63 D17 -0.00074 0.01175 0.000001000.00000 64 D18 0.00004 -0.00326 0.000001000.00000 65 D19 0.01123 0.00877 0.000001000.00000 66 D20 -0.05464 0.04877 0.000001000.00000 67 D21 -0.05272 0.03841 0.000001000.00000 68 D22 0.01383 -0.02274 0.000001000.00000 69 D23 0.01575 -0.03310 0.000001000.00000 70 D24 -0.16617 0.10379 0.000001000.00000 71 D25 -0.16425 0.09342 0.000001000.00000 72 D26 0.01380 -0.04059 0.000001000.00000 73 D27 -0.16612 0.09781 0.000001000.00000 74 D28 0.01590 -0.03086 0.000001000.00000 75 D29 -0.16402 0.10754 0.000001000.00000 76 D30 0.05460 -0.04181 0.000001000.00000 77 D31 0.05269 -0.04613 0.000001000.00000 78 D32 0.00005 -0.00218 0.000001000.00000 79 D33 0.00073 -0.01469 0.000001000.00000 80 D34 0.01193 0.00108 0.000001000.00000 81 D35 -0.01190 -0.00358 0.000001000.00000 82 D36 -0.01122 -0.01610 0.000001000.00000 83 D37 -0.00001 -0.00033 0.000001000.00000 84 D38 -0.00071 0.00740 0.000001000.00000 85 D39 -0.00003 -0.00512 0.000001000.00000 86 D40 0.01118 0.01066 0.000001000.00000 87 D41 -0.05455 0.04122 0.000001000.00000 88 D42 -0.05245 0.05095 0.000001000.00000 RFO step: Lambda0=8.545408436D-09 Lambda=-5.80165191D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077424 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00011 0.00000 0.00035 0.00035 2.61071 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R3 2.03004 0.00000 0.00000 0.00001 0.00001 2.03004 R4 2.61085 -0.00015 0.00000 -0.00042 -0.00042 2.61042 R5 2.03408 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R6 4.04371 0.00004 0.00000 -0.00001 -0.00001 4.04371 R7 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.61034 0.00007 0.00000 0.00041 0.00041 2.61075 R10 2.02998 0.00001 0.00000 0.00006 0.00006 2.03004 R11 2.02945 0.00000 0.00000 0.00001 0.00001 2.02945 R12 2.61069 -0.00007 0.00000 -0.00023 -0.00023 2.61046 R13 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03405 R14 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R15 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R16 4.04352 0.00002 0.00000 0.00032 0.00032 4.04385 A1 2.08824 -0.00001 0.00000 -0.00030 -0.00030 2.08795 A2 2.07442 -0.00001 0.00000 0.00004 0.00004 2.07446 A3 2.00148 0.00001 0.00000 0.00016 0.00016 2.00163 A4 2.12380 -0.00003 0.00000 -0.00015 -0.00015 2.12365 A5 2.05015 -0.00002 0.00000 -0.00043 -0.00043 2.04972 A6 2.04969 0.00005 0.00000 0.00046 0.00046 2.05015 A7 1.80460 0.00000 0.00000 -0.00013 -0.00013 1.80447 A8 2.08816 0.00000 0.00000 0.00014 0.00014 2.08830 A9 2.07407 0.00001 0.00000 0.00016 0.00016 2.07423 A10 1.76415 0.00000 0.00000 -0.00020 -0.00020 1.76395 A11 1.59519 -0.00001 0.00000 0.00006 0.00006 1.59525 A12 2.00172 0.00000 0.00000 -0.00016 -0.00016 2.00156 A13 1.80426 0.00002 0.00000 0.00031 0.00031 1.80456 A14 1.59449 0.00003 0.00000 0.00110 0.00110 1.59559 A15 1.76447 -0.00003 0.00000 -0.00018 -0.00018 1.76429 A16 2.07475 -0.00002 0.00000 -0.00063 -0.00063 2.07412 A17 2.08792 0.00001 0.00000 0.00000 0.00000 2.08792 A18 2.00168 0.00000 0.00000 0.00000 0.00000 2.00168 A19 2.12409 -0.00004 0.00000 -0.00040 -0.00040 2.12369 A20 2.05002 -0.00002 0.00000 -0.00023 -0.00023 2.04979 A21 2.04956 0.00005 0.00000 0.00044 0.00044 2.05000 A22 2.07440 0.00001 0.00000 0.00013 0.00013 2.07453 A23 2.08802 -0.00001 0.00000 0.00007 0.00007 2.08809 A24 2.00163 0.00000 0.00000 -0.00007 -0.00007 2.00156 A25 1.80451 0.00002 0.00000 0.00006 0.00005 1.80457 A26 1.76398 -0.00001 0.00000 0.00023 0.00023 1.76421 A27 1.59506 0.00000 0.00000 -0.00006 -0.00006 1.59501 A28 1.80443 -0.00001 0.00000 -0.00002 -0.00002 1.80441 A29 1.59545 -0.00001 0.00000 -0.00050 -0.00050 1.59496 A30 1.76389 0.00001 0.00000 0.00025 0.00025 1.76414 D1 3.07107 0.00003 0.00000 0.00095 0.00095 3.07202 D2 0.30278 0.00003 0.00000 0.00123 0.00123 0.30400 D3 -0.60191 0.00002 0.00000 0.00079 0.00079 -0.60112 D4 2.91298 0.00001 0.00000 0.00106 0.00106 2.91405 D5 -1.13058 0.00001 0.00000 0.00048 0.00048 -1.13010 D6 -3.07264 0.00002 0.00000 0.00075 0.00075 -3.07189 D7 0.60065 0.00001 0.00000 0.00052 0.00052 0.60118 D8 1.63781 0.00001 0.00000 0.00002 0.00002 1.63783 D9 -0.30425 0.00001 0.00000 0.00029 0.00029 -0.30396 D10 -2.91415 0.00000 0.00000 0.00006 0.00006 -2.91408 D11 0.00133 0.00001 0.00000 -0.00112 -0.00112 0.00022 D12 2.09819 -0.00001 0.00000 -0.00140 -0.00140 2.09679 D13 -2.16927 0.00000 0.00000 -0.00117 -0.00117 -2.17044 D14 2.17221 0.00000 0.00000 -0.00110 -0.00110 2.17111 D15 -2.01412 -0.00001 0.00000 -0.00139 -0.00139 -2.01551 D16 0.00160 0.00000 0.00000 -0.00115 -0.00115 0.00045 D17 -2.09508 0.00000 0.00000 -0.00128 -0.00128 -2.09635 D18 0.00178 -0.00001 0.00000 -0.00156 -0.00156 0.00021 D19 2.01750 -0.00001 0.00000 -0.00133 -0.00133 2.01617 D20 1.12938 0.00002 0.00000 0.00061 0.00061 1.12999 D21 -1.63897 0.00003 0.00000 0.00107 0.00107 -1.63790 D22 -0.60103 -0.00002 0.00000 -0.00068 -0.00068 -0.60171 D23 2.91381 -0.00002 0.00000 -0.00021 -0.00021 2.91360 D24 3.07148 0.00001 0.00000 0.00060 0.00060 3.07208 D25 0.30313 0.00001 0.00000 0.00107 0.00107 0.30420 D26 0.60078 0.00001 0.00000 0.00014 0.00014 0.60093 D27 -3.07233 0.00002 0.00000 0.00038 0.00038 -3.07194 D28 -2.91396 -0.00001 0.00000 -0.00046 -0.00046 -2.91442 D29 -0.30389 0.00000 0.00000 -0.00022 -0.00022 -0.30411 D30 1.12923 0.00003 0.00000 0.00077 0.00077 1.13000 D31 -1.63906 0.00002 0.00000 0.00104 0.00104 -1.63802 D32 0.00116 0.00001 0.00000 -0.00099 -0.00099 0.00017 D33 -2.09564 0.00000 0.00000 -0.00098 -0.00098 -2.09662 D34 2.17171 0.00000 0.00000 -0.00082 -0.00082 2.17089 D35 -2.16971 0.00001 0.00000 -0.00078 -0.00078 -2.17049 D36 2.01668 0.00001 0.00000 -0.00077 -0.00077 2.01591 D37 0.00084 0.00001 0.00000 -0.00061 -0.00061 0.00023 D38 2.09788 0.00000 0.00000 -0.00096 -0.00096 2.09692 D39 0.00108 0.00000 0.00000 -0.00094 -0.00094 0.00014 D40 -2.01475 0.00000 0.00000 -0.00079 -0.00079 -2.01554 D41 -1.13077 0.00002 0.00000 0.00071 0.00071 -1.13006 D42 1.63767 0.00000 0.00000 0.00011 0.00011 1.63778 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002408 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-2.858004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055236 -0.518299 0.166560 2 6 0 0.092748 0.344560 1.235296 3 6 0 1.188959 0.279947 2.073359 4 6 0 0.986840 -1.634924 3.006806 5 6 0 -0.169768 -2.143070 2.447590 6 6 0 -0.257154 -2.433343 1.099866 7 1 0 -0.950573 -0.481711 -0.425365 8 1 0 -0.794707 0.821128 1.614597 9 1 0 -1.090608 -1.983584 2.981630 10 1 0 0.614278 -2.802078 0.591292 11 1 0 -1.191335 -2.766259 0.687776 12 1 0 0.821016 -0.840586 -0.364790 13 1 0 1.240155 0.923333 2.931712 14 1 0 2.142123 0.007093 1.659796 15 1 0 1.935110 -1.955034 2.616508 16 1 0 0.998583 -1.360790 4.045101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381529 0.000000 3 C 2.412696 1.381377 0.000000 4 C 3.224867 2.802857 2.139838 0.000000 5 C 2.802872 2.779726 2.803070 1.381549 0.000000 6 C 2.139912 2.803127 3.225039 2.412760 1.381396 7 H 1.073938 2.128154 3.376588 4.106491 3.409346 8 H 2.106584 1.076366 2.106721 3.338315 3.141798 9 H 3.338214 3.141699 3.338407 2.106654 1.076374 10 H 2.417497 3.253931 3.467803 2.708460 2.120109 11 H 2.572102 3.409669 4.106704 3.376724 2.128123 12 H 1.074253 2.120194 2.708422 3.467871 3.253859 13 H 3.376745 2.128226 1.073935 2.571865 3.409558 14 H 2.708169 2.119911 1.074246 2.417712 3.254022 15 H 3.468130 3.254255 2.418035 1.074252 2.120001 16 H 4.106508 3.409364 2.572165 1.073939 2.128156 6 7 8 9 10 6 C 0.000000 7 H 2.572164 0.000000 8 H 3.338487 2.425517 0.000000 9 H 2.106648 3.725970 3.134127 0.000000 10 H 1.074247 2.977659 4.019952 3.047997 0.000000 11 H 1.073940 2.552687 3.726346 2.425797 1.808544 12 H 2.417548 1.808588 3.047922 4.019860 2.191867 13 H 4.106685 4.247753 2.426088 3.726274 4.443869 14 H 3.467820 3.761861 3.047896 4.020024 3.371565 15 H 2.708321 4.444192 4.020299 3.047802 2.561949 16 H 3.376634 4.955508 3.726125 2.425606 3.762154 11 12 13 14 15 11 H 0.000000 12 H 2.977527 0.000000 13 H 4.955853 3.762182 0.000000 14 H 4.443900 2.561803 1.808538 0.000000 15 H 3.762015 3.372141 2.977803 2.192736 0.000000 16 H 4.247672 4.444017 2.552492 2.977998 1.808615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069383 -1.206797 0.178284 2 6 0 1.389876 -0.000475 -0.413910 3 6 0 1.070507 1.205898 0.178433 4 6 0 -1.069331 1.206845 0.178276 5 6 0 -1.389850 0.000503 -0.413910 6 6 0 -1.070529 -1.205915 0.178412 7 1 0 1.275399 -2.124280 -0.340490 8 1 0 1.567134 -0.000699 -1.475579 9 1 0 -1.566992 0.000614 -1.475607 10 1 0 -1.096446 -1.280515 1.249752 11 1 0 -1.277288 -2.123360 -0.340135 12 1 0 1.095421 -1.281569 1.249616 13 1 0 1.277099 2.123473 -0.339942 14 1 0 1.096730 1.280234 1.249783 15 1 0 -1.096006 1.281434 1.249604 16 1 0 -1.275393 2.124311 -0.340512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350627 3.7587344 2.3802230 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8324767830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602802417 A.U. after 10 cycles Convg = 0.8176D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001050 0.000088274 0.000026539 2 6 -0.000081218 -0.000086883 -0.000120967 3 6 0.000072696 -0.000032782 0.000069582 4 6 -0.000054072 -0.000065224 -0.000011107 5 6 0.000061474 0.000069528 0.000039921 6 6 -0.000028648 -0.000023641 -0.000025320 7 1 -0.000000826 -0.000014729 -0.000001277 8 1 0.000012702 0.000013593 0.000016944 9 1 -0.000005592 -0.000014210 -0.000011311 10 1 0.000005100 -0.000008023 0.000019635 11 1 -0.000001816 0.000008334 -0.000002106 12 1 -0.000000540 0.000011110 0.000007314 13 1 -0.000013530 0.000008746 -0.000005950 14 1 0.000008307 -0.000007497 0.000005564 15 1 0.000015571 0.000037228 -0.000002856 16 1 0.000011443 0.000016176 -0.000004606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120967 RMS 0.000038851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085081 RMS 0.000017304 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.20853 -0.00455 0.01339 0.01552 0.01790 Eigenvalues --- 0.01998 0.02368 0.02833 0.03070 0.03883 Eigenvalues --- 0.04577 0.04910 0.05258 0.05644 0.05775 Eigenvalues --- 0.06224 0.06382 0.06816 0.07183 0.07487 Eigenvalues --- 0.07820 0.08759 0.10403 0.11105 0.12212 Eigenvalues --- 0.15256 0.15975 0.20359 0.29847 0.36144 Eigenvalues --- 0.38049 0.38209 0.38238 0.38511 0.38701 Eigenvalues --- 0.38751 0.38776 0.38935 0.38951 0.42041 Eigenvalues --- 0.44011 0.476961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22875 -0.00201 -0.00354 -0.23027 0.00007 R6 R7 R8 R9 R10 1 0.56945 0.00181 0.00325 -0.22464 0.00287 R11 R12 R13 R14 R15 1 0.00189 0.22454 0.00053 -0.00327 -0.00178 R16 A1 A2 A3 A4 1 -0.56177 -0.03623 -0.02838 0.00632 -0.00041 A5 A6 A7 A8 A9 1 -0.00635 0.00812 -0.09169 0.03703 0.03232 A10 A11 A12 A13 A14 1 -0.00939 -0.02413 -0.00487 -0.08721 -0.03474 A15 A16 A17 A18 A19 1 -0.00853 0.03972 0.03140 -0.00380 -0.00093 A20 A21 A22 A23 A24 1 0.00254 -0.00138 -0.03624 -0.03872 0.00774 A25 A26 A27 A28 A29 1 0.09410 -0.00009 0.01889 0.08960 0.03400 A30 D1 D2 D3 D4 1 0.00772 0.09058 0.08483 -0.02742 -0.03317 D5 D6 D7 D8 D9 1 0.04605 0.10458 -0.02665 0.04884 0.10737 D10 D11 D12 D13 D14 1 -0.02385 0.00612 0.02287 0.00999 0.00634 D15 D16 D17 D18 D19 1 0.02309 0.01021 -0.00529 0.01146 -0.00143 D20 D21 D22 D23 D24 1 -0.04973 -0.05016 0.03044 0.03001 -0.10669 D25 D26 D27 D28 D29 1 -0.10711 0.03651 -0.09956 0.03774 -0.09833 D30 D31 D32 D33 D34 1 0.04181 0.03607 0.00657 0.01960 0.00296 D35 D36 D37 D38 D39 1 0.00892 0.02194 0.00531 -0.00187 0.01116 D40 D41 D42 1 -0.00547 -0.04541 -0.04418 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.22875 -0.00005 -0.20853 2 R2 0.00417 -0.00201 -0.00002 -0.00455 3 R3 0.00347 -0.00354 0.00000 0.01339 4 R4 -0.06456 -0.23027 0.00000 0.01552 5 R5 0.00000 0.00007 0.00001 0.01790 6 R6 0.57949 0.56945 -0.00001 0.01998 7 R7 -0.00418 0.00181 -0.00001 0.02368 8 R8 -0.00347 0.00325 -0.00001 0.02833 9 R9 -0.06457 -0.22464 -0.00001 0.03070 10 R10 -0.00347 0.00287 0.00002 0.03883 11 R11 -0.00417 0.00189 0.00004 0.04577 12 R12 0.06456 0.22454 -0.00001 0.04910 13 R13 0.00000 0.00053 -0.00003 0.05258 14 R14 0.00346 -0.00327 0.00000 0.05644 15 R15 0.00418 -0.00178 -0.00002 0.05775 16 R16 -0.57950 -0.56177 0.00002 0.06224 17 A1 -0.04610 -0.03623 -0.00001 0.06382 18 A2 -0.02047 -0.02838 -0.00002 0.06816 19 A3 -0.01831 0.00632 -0.00001 0.07183 20 A4 -0.00001 -0.00041 -0.00005 0.07487 21 A5 -0.00990 -0.00635 0.00000 0.07820 22 A6 0.00987 0.00812 0.00000 0.08759 23 A7 -0.10820 -0.09169 -0.00002 0.10403 24 A8 0.04608 0.03703 0.00000 0.11105 25 A9 0.02044 0.03232 0.00001 0.12212 26 A10 -0.04612 -0.00939 0.00004 0.15256 27 A11 -0.00889 -0.02413 -0.00004 0.15975 28 A12 0.01831 -0.00487 0.00004 0.20359 29 A13 -0.10820 -0.08721 -0.00003 0.29847 30 A14 -0.00899 -0.03474 0.00000 0.36144 31 A15 -0.04613 -0.00853 0.00000 0.38049 32 A16 0.02052 0.03972 -0.00001 0.38209 33 A17 0.04613 0.03140 0.00000 0.38238 34 A18 0.01835 -0.00380 0.00000 0.38511 35 A19 0.00001 -0.00093 0.00000 0.38701 36 A20 0.00989 0.00254 0.00001 0.38751 37 A21 -0.00988 -0.00138 0.00000 0.38776 38 A22 -0.02042 -0.03624 -0.00001 0.38935 39 A23 -0.04608 -0.03872 0.00000 0.38951 40 A24 -0.01829 0.00774 0.00003 0.42041 41 A25 0.10821 0.09410 -0.00009 0.44011 42 A26 0.04612 -0.00009 0.00001 0.47696 43 A27 0.00895 0.01889 0.000001000.00000 44 A28 0.10821 0.08960 0.000001000.00000 45 A29 0.00886 0.03400 0.000001000.00000 46 A30 0.04612 0.00772 0.000001000.00000 47 D1 0.16615 0.09058 0.000001000.00000 48 D2 0.16424 0.08483 0.000001000.00000 49 D3 -0.01383 -0.02742 0.000001000.00000 50 D4 -0.01574 -0.03317 0.000001000.00000 51 D5 0.05458 0.04605 0.000001000.00000 52 D6 0.16616 0.10458 0.000001000.00000 53 D7 -0.01376 -0.02665 0.000001000.00000 54 D8 0.05247 0.04884 0.000001000.00000 55 D9 0.16404 0.10737 0.000001000.00000 56 D10 -0.01588 -0.02385 0.000001000.00000 57 D11 0.00002 0.00612 0.000001000.00000 58 D12 0.00073 0.02287 0.000001000.00000 59 D13 0.01193 0.00999 0.000001000.00000 60 D14 -0.01189 0.00634 0.000001000.00000 61 D15 -0.01118 0.02309 0.000001000.00000 62 D16 0.00002 0.01021 0.000001000.00000 63 D17 -0.00069 -0.00529 0.000001000.00000 64 D18 0.00003 0.01146 0.000001000.00000 65 D19 0.01122 -0.00143 0.000001000.00000 66 D20 -0.05464 -0.04973 0.000001000.00000 67 D21 -0.05272 -0.05016 0.000001000.00000 68 D22 0.01379 0.03044 0.000001000.00000 69 D23 0.01572 0.03001 0.000001000.00000 70 D24 -0.16616 -0.10669 0.000001000.00000 71 D25 -0.16424 -0.10711 0.000001000.00000 72 D26 0.01379 0.03651 0.000001000.00000 73 D27 -0.16613 -0.09956 0.000001000.00000 74 D28 0.01590 0.03774 0.000001000.00000 75 D29 -0.16403 -0.09833 0.000001000.00000 76 D30 0.05463 0.04181 0.000001000.00000 77 D31 0.05271 0.03607 0.000001000.00000 78 D32 -0.00001 0.00657 0.000001000.00000 79 D33 0.00071 0.01960 0.000001000.00000 80 D34 0.01192 0.00296 0.000001000.00000 81 D35 -0.01194 0.00892 0.000001000.00000 82 D36 -0.01122 0.02194 0.000001000.00000 83 D37 -0.00001 0.00531 0.000001000.00000 84 D38 -0.00075 -0.00187 0.000001000.00000 85 D39 -0.00002 0.01116 0.000001000.00000 86 D40 0.01118 -0.00547 0.000001000.00000 87 D41 -0.05457 -0.04541 0.000001000.00000 88 D42 -0.05247 -0.04418 0.000001000.00000 RFO step: Lambda0=1.132543162D-08 Lambda=-4.55325084D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03619617 RMS(Int)= 0.00056300 Iteration 2 RMS(Cart)= 0.00069519 RMS(Int)= 0.00015860 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 -0.00008 0.00000 -0.00834 -0.00838 2.60233 R2 2.02945 0.00000 0.00000 -0.00007 -0.00007 2.02938 R3 2.03004 -0.00001 0.00000 0.00000 0.00000 2.03004 R4 2.61042 0.00009 0.00000 0.01035 0.01039 2.62082 R5 2.03404 0.00000 0.00000 0.00018 0.00018 2.03422 R6 4.04371 -0.00003 0.00000 -0.00746 -0.00747 4.03624 R7 2.02944 0.00000 0.00000 0.00050 0.00050 2.02994 R8 2.03003 0.00001 0.00000 0.00027 0.00027 2.03030 R9 2.61075 -0.00004 0.00000 -0.01092 -0.01096 2.59978 R10 2.03004 0.00000 0.00000 0.00069 0.00069 2.03073 R11 2.02945 0.00000 0.00000 -0.00039 -0.00039 2.02906 R12 2.61046 0.00002 0.00000 0.00890 0.00893 2.61939 R13 2.03405 0.00000 0.00000 -0.00054 -0.00054 2.03351 R14 2.03003 0.00000 0.00000 0.00036 0.00036 2.03039 R15 2.02945 0.00000 0.00000 -0.00014 -0.00014 2.02931 R16 4.04385 0.00002 0.00000 -0.01128 -0.01127 4.03258 A1 2.08795 0.00001 0.00000 0.00652 0.00662 2.09457 A2 2.07446 -0.00001 0.00000 -0.00938 -0.00934 2.06512 A3 2.00163 0.00000 0.00000 0.00011 0.00005 2.00168 A4 2.12365 0.00002 0.00000 0.00623 0.00590 2.12955 A5 2.04972 0.00002 0.00000 0.00468 0.00467 2.05439 A6 2.05015 -0.00004 0.00000 -0.01805 -0.01796 2.03219 A7 1.80447 0.00000 0.00000 0.00169 0.00122 1.80569 A8 2.08830 -0.00001 0.00000 -0.01710 -0.01705 2.07124 A9 2.07423 0.00001 0.00000 0.01207 0.01214 2.08637 A10 1.76395 0.00000 0.00000 0.00995 0.01024 1.77419 A11 1.59525 0.00000 0.00000 -0.00500 -0.00493 1.59033 A12 2.00156 0.00000 0.00000 0.00246 0.00243 2.00400 A13 1.80456 -0.00001 0.00000 -0.00519 -0.00572 1.79884 A14 1.59559 -0.00003 0.00000 -0.00581 -0.00561 1.58998 A15 1.76429 0.00000 0.00000 -0.01933 -0.01900 1.74529 A16 2.07412 0.00002 0.00000 0.00443 0.00431 2.07843 A17 2.08792 0.00000 0.00000 0.01641 0.01637 2.10429 A18 2.00168 -0.00001 0.00000 -0.00610 -0.00638 1.99530 A19 2.12369 0.00002 0.00000 0.00139 0.00102 2.12472 A20 2.04979 0.00001 0.00000 0.00067 0.00065 2.05043 A21 2.05000 -0.00003 0.00000 -0.00993 -0.00986 2.04014 A22 2.07453 -0.00002 0.00000 -0.00888 -0.00890 2.06563 A23 2.08809 0.00001 0.00000 -0.00299 -0.00304 2.08505 A24 2.00156 0.00000 0.00000 0.00070 0.00056 2.00212 A25 1.80457 -0.00002 0.00000 -0.00922 -0.00972 1.79485 A26 1.76421 0.00000 0.00000 -0.00149 -0.00124 1.76297 A27 1.59501 0.00001 0.00000 0.01639 0.01652 1.61153 A28 1.80441 0.00000 0.00000 0.00711 0.00670 1.81111 A29 1.59496 0.00002 0.00000 0.00878 0.00886 1.60381 A30 1.76414 -0.00001 0.00000 0.00600 0.00629 1.77043 D1 3.07202 -0.00001 0.00000 0.02002 0.01981 3.09183 D2 0.30400 -0.00001 0.00000 0.04534 0.04535 0.34935 D3 -0.60112 0.00000 0.00000 0.01436 0.01431 -0.58681 D4 2.91405 0.00000 0.00000 0.03968 0.03985 2.95390 D5 -1.13010 -0.00001 0.00000 0.02195 0.02209 -1.10801 D6 -3.07189 -0.00001 0.00000 0.01653 0.01666 -3.05523 D7 0.60118 -0.00001 0.00000 0.02101 0.02098 0.62216 D8 1.63783 0.00000 0.00000 0.00126 0.00140 1.63922 D9 -0.30396 0.00000 0.00000 -0.00416 -0.00404 -0.30800 D10 -2.91408 0.00000 0.00000 0.00032 0.00029 -2.91380 D11 0.00022 0.00000 0.00000 -0.05705 -0.05696 -0.05674 D12 2.09679 0.00001 0.00000 -0.05498 -0.05500 2.04179 D13 -2.17044 0.00000 0.00000 -0.06491 -0.06486 -2.23530 D14 2.17111 -0.00001 0.00000 -0.07103 -0.07097 2.10014 D15 -2.01551 0.00000 0.00000 -0.06897 -0.06900 -2.08451 D16 0.00045 -0.00001 0.00000 -0.07889 -0.07887 -0.07842 D17 -2.09635 -0.00001 0.00000 -0.06845 -0.06838 -2.16474 D18 0.00021 0.00001 0.00000 -0.06639 -0.06642 -0.06620 D19 2.01617 -0.00001 0.00000 -0.07631 -0.07628 1.93989 D20 1.12999 -0.00001 0.00000 0.02327 0.02317 1.15316 D21 -1.63790 -0.00001 0.00000 0.04905 0.04913 -1.58877 D22 -0.60171 0.00002 0.00000 0.03180 0.03185 -0.56986 D23 2.91360 0.00002 0.00000 0.05759 0.05780 2.97140 D24 3.07208 -0.00001 0.00000 0.00338 0.00312 3.07520 D25 0.30420 -0.00002 0.00000 0.02916 0.02907 0.33328 D26 0.60093 0.00000 0.00000 0.03498 0.03496 0.63588 D27 -3.07194 0.00000 0.00000 0.01217 0.01236 -3.05959 D28 -2.91442 0.00001 0.00000 0.01135 0.01127 -2.90315 D29 -0.30411 0.00001 0.00000 -0.01145 -0.01133 -0.31544 D30 1.13000 -0.00001 0.00000 0.02525 0.02509 1.15509 D31 -1.63802 -0.00001 0.00000 0.05057 0.05063 -1.58739 D32 0.00017 0.00000 0.00000 -0.05354 -0.05346 -0.05329 D33 -2.09662 0.00001 0.00000 -0.04802 -0.04794 -2.14456 D34 2.17089 0.00000 0.00000 -0.05146 -0.05139 2.11949 D35 -2.17049 -0.00001 0.00000 -0.05641 -0.05637 -2.22686 D36 2.01591 0.00000 0.00000 -0.05089 -0.05086 1.96505 D37 0.00023 0.00000 0.00000 -0.05433 -0.05431 -0.05408 D38 2.09692 -0.00001 0.00000 -0.06009 -0.06010 2.03682 D39 0.00014 0.00000 0.00000 -0.05457 -0.05459 -0.05445 D40 -2.01554 -0.00001 0.00000 -0.05801 -0.05804 -2.07358 D41 -1.13006 -0.00001 0.00000 0.02323 0.02345 -1.10661 D42 1.63778 0.00000 0.00000 -0.00040 -0.00023 1.63755 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.121646 0.001800 NO RMS Displacement 0.036232 0.001200 NO Predicted change in Energy=-2.149251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033467 -0.527642 0.158147 2 6 0 0.089051 0.332951 1.226212 3 6 0 1.173212 0.283461 2.089679 4 6 0 1.004170 -1.646124 2.989755 5 6 0 -0.164030 -2.137677 2.454624 6 6 0 -0.283283 -2.424279 1.103709 7 1 0 -0.908605 -0.491377 -0.463206 8 1 0 -0.809180 0.785168 1.610203 9 1 0 -1.075572 -1.948790 2.994419 10 1 0 0.568718 -2.831801 0.591426 11 1 0 -1.233632 -2.734299 0.711389 12 1 0 0.860737 -0.846756 -0.344426 13 1 0 1.175783 0.925227 2.951089 14 1 0 2.146599 0.041721 1.704461 15 1 0 1.942579 -1.950054 2.563353 16 1 0 1.057351 -1.373342 4.026898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377096 0.000000 3 C 2.417597 1.386878 0.000000 4 C 3.216473 2.804330 2.135886 0.000000 5 C 2.807680 2.770749 2.789858 1.375747 0.000000 6 C 2.133947 2.784952 3.228834 2.412515 1.386122 7 H 1.073900 2.128137 3.384015 4.112796 3.431972 8 H 2.105627 1.076461 2.100354 3.332054 3.110031 9 H 3.339173 3.112754 3.295227 2.101655 1.076088 10 H 2.420642 3.263233 3.509278 2.710614 2.119017 11 H 2.572121 3.379727 4.098713 3.373845 2.130464 12 H 1.074251 2.110477 2.701832 3.431664 3.248277 13 H 3.372483 2.122964 1.074197 2.577362 3.379787 14 H 2.732755 2.132379 1.074390 2.409553 3.263668 15 H 3.422431 3.230422 2.409332 1.074618 2.117740 16 H 4.107594 3.419486 2.551713 1.073734 2.132609 6 7 8 9 10 6 C 0.000000 7 H 2.565612 0.000000 8 H 3.291452 2.436899 0.000000 9 H 2.104422 3.755942 3.075962 0.000000 10 H 1.074436 2.961810 4.002371 3.042658 0.000000 11 H 1.073867 2.552648 3.657139 2.419552 1.808966 12 H 2.427850 1.808583 3.045057 4.013932 2.213933 13 H 4.094005 4.243684 2.399515 3.651088 4.477924 14 H 3.513742 3.783813 3.049300 4.001063 3.462035 15 H 2.703685 4.406478 3.995261 3.048779 2.559974 16 H 3.383312 4.980350 3.739455 2.438547 3.764085 11 12 13 14 15 11 H 0.000000 12 H 3.010638 0.000000 13 H 4.920738 3.754943 0.000000 14 H 4.485358 2.576969 1.810290 0.000000 15 H 3.759405 3.292844 3.000926 2.178643 0.000000 16 H 4.253634 4.407315 2.540632 2.929604 1.805046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076334 1.196469 0.202660 2 6 0 -1.383716 0.003105 -0.411987 3 6 0 -1.057836 -1.220559 0.153591 4 6 0 1.077299 -1.192581 0.202836 5 6 0 1.387029 -0.001904 -0.412821 6 6 0 1.056929 1.219346 0.153673 7 1 0 -1.302679 2.125924 -0.285338 8 1 0 -1.534965 0.013403 -1.477719 9 1 0 1.540828 -0.018784 -1.477728 10 1 0 1.115868 1.318897 1.221863 11 1 0 1.247708 2.123905 -0.392740 12 1 0 -1.095881 1.236818 1.275975 13 1 0 -1.250204 -2.115654 -0.408279 14 1 0 -1.101871 -1.339546 1.220464 15 1 0 1.073785 -1.240150 1.276394 16 1 0 1.287188 -2.128068 -0.280607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5285274 3.7807593 2.3876766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0332687571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602449508 A.U. after 14 cycles Convg = 0.5503D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530753 -0.003024790 -0.002161970 2 6 0.004272827 0.002480227 0.008191607 3 6 -0.003975397 0.002054261 -0.003964793 4 6 0.004426107 0.001862122 0.001064367 5 6 -0.004832856 -0.000452641 -0.003997547 6 6 0.002089861 -0.000359877 0.002195891 7 1 -0.000322971 -0.000252275 0.000537135 8 1 -0.000468401 0.000796740 -0.001618093 9 1 0.000066258 -0.000934798 0.001307554 10 1 -0.000142813 0.000471058 -0.000958924 11 1 -0.000012772 0.000062032 -0.000042838 12 1 -0.000106485 -0.000565330 -0.000677362 13 1 0.000946294 -0.000539766 0.000368201 14 1 -0.000588624 0.000309414 -0.000641568 15 1 -0.000531537 -0.001309461 0.000169587 16 1 -0.001350244 -0.000596914 0.000228751 ------------------------------------------------------------------- Cartesian Forces: Max 0.008191607 RMS 0.002185746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004887276 RMS 0.000985153 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.20947 0.00282 0.01135 0.01614 0.01687 Eigenvalues --- 0.01967 0.02382 0.02840 0.03100 0.04040 Eigenvalues --- 0.04735 0.04867 0.05550 0.05633 0.05804 Eigenvalues --- 0.06296 0.06382 0.06815 0.07192 0.07719 Eigenvalues --- 0.08001 0.08912 0.10223 0.10918 0.12128 Eigenvalues --- 0.15571 0.16350 0.20670 0.29871 0.36150 Eigenvalues --- 0.38049 0.38220 0.38238 0.38533 0.38719 Eigenvalues --- 0.38765 0.38776 0.38940 0.38953 0.42172 Eigenvalues --- 0.45747 0.477211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22846 -0.00205 -0.00337 -0.23107 0.00014 R6 R7 R8 R9 R10 1 0.57610 0.00183 0.00302 -0.22427 0.00275 R11 R12 R13 R14 R15 1 0.00181 0.22404 0.00040 -0.00308 -0.00184 R16 A1 A2 A3 A4 1 -0.55397 -0.03636 -0.02848 0.00597 0.00508 A5 A6 A7 A8 A9 1 -0.00808 0.00431 -0.09251 0.03429 0.03530 A10 A11 A12 A13 A14 1 -0.00647 -0.02669 -0.00404 -0.08691 -0.03912 A15 A16 A17 A18 A19 1 -0.00907 0.03911 0.03255 -0.00619 -0.00423 A20 A21 A22 A23 A24 1 0.00376 0.00009 -0.04008 -0.03864 0.00672 A25 A26 A27 A28 A29 1 0.09247 0.00168 0.01878 0.09059 0.03353 A30 D1 D2 D3 D4 1 0.01054 0.09546 0.09089 -0.02215 -0.02671 D5 D6 D7 D8 D9 1 0.04870 0.10360 -0.02813 0.05054 0.10545 D10 D11 D12 D13 D14 1 -0.02629 -0.00018 0.01580 0.00059 -0.00262 D15 D16 D17 D18 D19 1 0.01337 -0.00184 -0.01391 0.00207 -0.01314 D20 D21 D22 D23 D24 1 -0.04671 -0.04575 0.03926 0.04022 -0.10502 D25 D26 D27 D28 D29 1 -0.10406 0.03777 -0.10004 0.03761 -0.10019 D30 D31 D32 D33 D34 1 0.04501 0.04045 -0.00055 0.01506 -0.00133 D35 D36 D37 D38 D39 1 0.00236 0.01796 0.00158 -0.00843 0.00717 D40 D41 D42 1 -0.00922 -0.04177 -0.04192 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06442 0.22846 0.00221 -0.20947 2 R2 0.00419 -0.00205 0.00079 0.00282 3 R3 0.00348 -0.00337 -0.00029 0.01135 4 R4 -0.06494 -0.23107 -0.00102 0.01614 5 R5 0.00000 0.00014 0.00062 0.01687 6 R6 0.58035 0.57610 0.00010 0.01967 7 R7 -0.00416 0.00183 -0.00019 0.02382 8 R8 -0.00345 0.00302 -0.00001 0.02840 9 R9 -0.06399 -0.22427 -0.00025 0.03100 10 R10 -0.00345 0.00275 0.00084 0.04040 11 R11 -0.00415 0.00181 0.00113 0.04735 12 R12 0.06490 0.22404 0.00043 0.04867 13 R13 0.00001 0.00040 -0.00121 0.05550 14 R14 0.00348 -0.00308 0.00019 0.05633 15 R15 0.00419 -0.00184 0.00088 0.05804 16 R16 -0.57880 -0.55397 -0.00052 0.06296 17 A1 -0.04669 -0.03636 -0.00061 0.06382 18 A2 -0.02033 -0.02848 0.00076 0.06815 19 A3 -0.01892 0.00597 0.00005 0.07192 20 A4 0.00271 0.00508 0.00130 0.07719 21 A5 -0.01087 -0.00808 -0.00243 0.08001 22 A6 0.00833 0.00431 0.00001 0.08912 23 A7 -0.10892 -0.09251 0.00085 0.10223 24 A8 0.04597 0.03429 -0.00038 0.10918 25 A9 0.02125 0.03530 -0.00046 0.12128 26 A10 -0.04700 -0.00647 0.00119 0.15571 27 A11 -0.00781 -0.02669 -0.00291 0.16350 28 A12 0.01852 -0.00404 -0.00255 0.20670 29 A13 -0.10836 -0.08691 -0.00123 0.29871 30 A14 -0.00758 -0.03912 0.00000 0.36150 31 A15 -0.04526 -0.00907 -0.00008 0.38049 32 A16 0.01815 0.03911 -0.00055 0.38220 33 A17 0.04443 0.03255 -0.00006 0.38238 34 A18 0.01673 -0.00619 -0.00024 0.38533 35 A19 -0.00255 -0.00423 0.00008 0.38719 36 A20 0.01104 0.00376 0.00034 0.38765 37 A21 -0.00825 0.00009 -0.00011 0.38776 38 A22 -0.02276 -0.04008 -0.00042 0.38940 39 A23 -0.04672 -0.03864 0.00000 0.38953 40 A24 -0.01952 0.00672 -0.00129 0.42172 41 A25 0.10780 0.09247 0.00655 0.45747 42 A26 0.04651 0.00168 -0.00094 0.47721 43 A27 0.00934 0.01878 0.000001000.00000 44 A28 0.10768 0.09059 0.000001000.00000 45 A29 0.01031 0.03353 0.000001000.00000 46 A30 0.04617 0.01054 0.000001000.00000 47 D1 0.16675 0.09546 0.000001000.00000 48 D2 0.16454 0.09089 0.000001000.00000 49 D3 -0.01316 -0.02215 0.000001000.00000 50 D4 -0.01537 -0.02671 0.000001000.00000 51 D5 0.05436 0.04870 0.000001000.00000 52 D6 0.16496 0.10360 0.000001000.00000 53 D7 -0.01461 -0.02813 0.000001000.00000 54 D8 0.05244 0.05054 0.000001000.00000 55 D9 0.16305 0.10545 0.000001000.00000 56 D10 -0.01652 -0.02629 0.000001000.00000 57 D11 0.00232 -0.00018 0.000001000.00000 58 D12 0.00199 0.01580 0.000001000.00000 59 D13 0.01285 0.00059 0.000001000.00000 60 D14 -0.01106 -0.00262 0.000001000.00000 61 D15 -0.01139 0.01337 0.000001000.00000 62 D16 -0.00053 -0.00184 0.000001000.00000 63 D17 0.00046 -0.01391 0.000001000.00000 64 D18 0.00012 0.00207 0.000001000.00000 65 D19 0.01098 -0.01314 0.000001000.00000 66 D20 -0.05260 -0.04671 0.000001000.00000 67 D21 -0.05154 -0.04575 0.000001000.00000 68 D22 0.01543 0.03926 0.000001000.00000 69 D23 0.01649 0.04022 0.000001000.00000 70 D24 -0.16598 -0.10502 0.000001000.00000 71 D25 -0.16492 -0.10406 0.000001000.00000 72 D26 0.01190 0.03777 0.000001000.00000 73 D27 -0.16699 -0.10004 0.000001000.00000 74 D28 0.01501 0.03761 0.000001000.00000 75 D29 -0.16388 -0.10019 0.000001000.00000 76 D30 0.05448 0.04501 0.000001000.00000 77 D31 0.05227 0.04045 0.000001000.00000 78 D32 -0.00213 -0.00055 0.000001000.00000 79 D33 -0.00067 0.01506 0.000001000.00000 80 D34 0.01074 -0.00133 0.000001000.00000 81 D35 -0.01231 0.00236 0.000001000.00000 82 D36 -0.01086 0.01796 0.000001000.00000 83 D37 0.00056 0.00158 0.000001000.00000 84 D38 -0.00151 -0.00843 0.000001000.00000 85 D39 -0.00006 0.00717 0.000001000.00000 86 D40 0.01136 -0.00922 0.000001000.00000 87 D41 -0.05609 -0.04177 0.000001000.00000 88 D42 -0.05298 -0.04192 0.000001000.00000 RFO step: Lambda0=2.324917337D-05 Lambda=-6.82042528D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02941222 RMS(Int)= 0.00038126 Iteration 2 RMS(Cart)= 0.00046135 RMS(Int)= 0.00010798 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60233 0.00424 0.00000 0.00804 0.00801 2.61035 R2 2.02938 -0.00006 0.00000 0.00003 0.00003 2.02940 R3 2.03004 0.00040 0.00000 0.00007 0.00007 2.03011 R4 2.62082 -0.00489 0.00000 -0.01020 -0.01016 2.61066 R5 2.03422 0.00015 0.00000 -0.00020 -0.00020 2.03402 R6 4.03624 0.00186 0.00000 0.00837 0.00836 4.04460 R7 2.02994 -0.00002 0.00000 -0.00043 -0.00043 2.02951 R8 2.03030 -0.00037 0.00000 -0.00034 -0.00034 2.02997 R9 2.59978 0.00289 0.00000 0.01078 0.01074 2.61052 R10 2.03073 -0.00016 0.00000 -0.00060 -0.00060 2.03013 R11 2.02906 0.00000 0.00000 0.00033 0.00033 2.02939 R12 2.61939 -0.00178 0.00000 -0.00867 -0.00864 2.61075 R13 2.03351 0.00044 0.00000 0.00052 0.00052 2.03403 R14 2.03039 0.00017 0.00000 -0.00037 -0.00037 2.03002 R15 2.02931 0.00001 0.00000 0.00017 0.00017 2.02948 R16 4.03258 -0.00069 0.00000 0.01172 0.01173 4.04430 A1 2.09457 -0.00013 0.00000 -0.00553 -0.00545 2.08912 A2 2.06512 0.00024 0.00000 0.00867 0.00869 2.07381 A3 2.00168 -0.00002 0.00000 0.00003 -0.00003 2.00165 A4 2.12955 -0.00106 0.00000 -0.00543 -0.00565 2.12390 A5 2.05439 -0.00084 0.00000 -0.00469 -0.00473 2.04966 A6 2.03219 0.00196 0.00000 0.01750 0.01754 2.04974 A7 1.80569 0.00003 0.00000 -0.00080 -0.00108 1.80460 A8 2.07124 0.00047 0.00000 0.01532 0.01535 2.08659 A9 2.08637 -0.00035 0.00000 -0.01084 -0.01079 2.07558 A10 1.77419 -0.00001 0.00000 -0.00864 -0.00845 1.76573 A11 1.59033 -0.00012 0.00000 0.00383 0.00386 1.59418 A12 2.00400 -0.00011 0.00000 -0.00244 -0.00246 2.00154 A13 1.79884 0.00035 0.00000 0.00568 0.00534 1.80419 A14 1.58998 0.00083 0.00000 0.00571 0.00586 1.59585 A15 1.74529 0.00026 0.00000 0.01751 0.01774 1.76304 A16 2.07843 -0.00086 0.00000 -0.00509 -0.00520 2.07323 A17 2.10429 -0.00037 0.00000 -0.01472 -0.01479 2.08951 A18 1.99530 0.00058 0.00000 0.00655 0.00631 2.00161 A19 2.12472 -0.00138 0.00000 -0.00134 -0.00159 2.12313 A20 2.05043 -0.00007 0.00000 -0.00043 -0.00048 2.04996 A21 2.04014 0.00154 0.00000 0.01002 0.01004 2.05018 A22 2.06563 0.00103 0.00000 0.00908 0.00904 2.07467 A23 2.08505 -0.00057 0.00000 0.00253 0.00248 2.08753 A24 2.00212 -0.00015 0.00000 -0.00067 -0.00079 2.00134 A25 1.79485 0.00093 0.00000 0.00908 0.00876 1.80361 A26 1.76297 -0.00079 0.00000 -0.00073 -0.00058 1.76239 A27 1.61153 -0.00033 0.00000 -0.01490 -0.01481 1.59672 A28 1.81111 0.00006 0.00000 -0.00556 -0.00580 1.80531 A29 1.60381 -0.00101 0.00000 -0.01003 -0.00998 1.59383 A30 1.77043 0.00039 0.00000 -0.00503 -0.00485 1.76558 D1 3.09183 0.00016 0.00000 -0.01627 -0.01641 3.07542 D2 0.34935 -0.00042 0.00000 -0.04121 -0.04118 0.30817 D3 -0.58681 0.00033 0.00000 -0.00974 -0.00979 -0.59659 D4 2.95390 -0.00026 0.00000 -0.03468 -0.03456 2.91934 D5 -1.10801 0.00072 0.00000 -0.01724 -0.01715 -1.12516 D6 -3.05523 0.00048 0.00000 -0.01328 -0.01322 -3.06845 D7 0.62216 0.00047 0.00000 -0.01676 -0.01678 0.60538 D8 1.63922 0.00070 0.00000 0.00273 0.00285 1.64207 D9 -0.30800 0.00046 0.00000 0.00668 0.00678 -0.30122 D10 -2.91380 0.00046 0.00000 0.00321 0.00322 -2.91058 D11 -0.05674 0.00023 0.00000 0.04533 0.04540 -0.01135 D12 2.04179 -0.00038 0.00000 0.04254 0.04252 2.08431 D13 -2.23530 0.00041 0.00000 0.05219 0.05222 -2.18308 D14 2.10014 0.00076 0.00000 0.05828 0.05833 2.15847 D15 -2.08451 0.00015 0.00000 0.05549 0.05546 -2.02906 D16 -0.07842 0.00094 0.00000 0.06514 0.06515 -0.01326 D17 -2.16474 0.00062 0.00000 0.05564 0.05569 -2.10905 D18 -0.06620 0.00001 0.00000 0.05284 0.05282 -0.01339 D19 1.93989 0.00080 0.00000 0.06250 0.06252 2.00241 D20 1.15316 0.00047 0.00000 -0.01784 -0.01789 1.13526 D21 -1.58877 -0.00016 0.00000 -0.04333 -0.04326 -1.63202 D22 -0.56986 -0.00045 0.00000 -0.02640 -0.02636 -0.59622 D23 2.97140 -0.00108 0.00000 -0.05189 -0.05172 2.91968 D24 3.07520 0.00087 0.00000 0.00129 0.00109 3.07630 D25 0.33328 0.00024 0.00000 -0.02420 -0.02427 0.30901 D26 0.63588 -0.00033 0.00000 -0.03032 -0.03035 0.60553 D27 -3.05959 0.00023 0.00000 -0.00926 -0.00915 -3.06874 D28 -2.90315 -0.00005 0.00000 -0.00722 -0.00726 -2.91042 D29 -0.31544 0.00051 0.00000 0.01384 0.01394 -0.30150 D30 1.15509 0.00055 0.00000 -0.01921 -0.01931 1.13578 D31 -1.58739 -0.00003 0.00000 -0.04415 -0.04407 -1.63147 D32 -0.05329 0.00053 0.00000 0.04232 0.04239 -0.01090 D33 -2.14456 -0.00025 0.00000 0.03686 0.03691 -2.10765 D34 2.11949 0.00009 0.00000 0.04063 0.04068 2.16017 D35 -2.22686 0.00064 0.00000 0.04512 0.04516 -2.18170 D36 1.96505 -0.00015 0.00000 0.03965 0.03968 2.00473 D37 -0.05408 0.00020 0.00000 0.04343 0.04345 -0.01063 D38 2.03682 0.00085 0.00000 0.04870 0.04870 2.08552 D39 -0.05445 0.00006 0.00000 0.04323 0.04321 -0.01124 D40 -2.07358 0.00041 0.00000 0.04701 0.04698 -2.02660 D41 -1.10661 0.00048 0.00000 -0.01824 -0.01809 -1.12470 D42 1.63755 0.00076 0.00000 0.00486 0.00499 1.64254 Item Value Threshold Converged? Maximum Force 0.004887 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.100236 0.001800 NO RMS Displacement 0.029388 0.001200 NO Predicted change in Energy=-3.500176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049908 -0.519723 0.165444 2 6 0 0.092229 0.343952 1.234067 3 6 0 1.185528 0.282575 2.076367 4 6 0 0.990329 -1.636759 3.003183 5 6 0 -0.169552 -2.142665 2.449035 6 6 0 -0.262600 -2.432552 1.101449 7 1 0 -0.941361 -0.484313 -0.432344 8 1 0 -0.797803 0.818104 1.610314 9 1 0 -1.087922 -1.981046 2.986650 10 1 0 0.604965 -2.806811 0.590316 11 1 0 -1.199963 -2.760839 0.692844 12 1 0 0.829774 -0.843253 -0.359511 13 1 0 1.228825 0.925161 2.935797 14 1 0 2.142237 0.015707 1.667198 15 1 0 1.935788 -1.955314 2.604753 16 1 0 1.009866 -1.365839 4.042171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381337 0.000000 3 C 2.412802 1.381499 0.000000 4 C 3.222208 2.803493 2.140311 0.000000 5 C 2.804111 2.779917 2.803018 1.381428 0.000000 6 C 2.140153 2.802225 3.227917 2.412407 1.381550 7 H 1.073914 2.128675 3.377189 4.106386 3.412941 8 H 2.106366 1.076355 2.106561 3.341236 3.140749 9 H 3.342476 3.141643 3.334842 2.106641 1.076362 10 H 2.416639 3.256474 3.477026 2.709142 2.120330 11 H 2.573592 3.406231 4.106954 3.376181 2.127932 12 H 1.074286 2.119651 2.706946 3.458778 3.251931 13 H 3.376049 2.127332 1.073970 2.573880 3.406457 14 H 2.710619 2.120821 1.074212 2.417105 3.257945 15 H 3.457476 3.250248 2.418725 1.074298 2.119387 16 H 4.107073 3.413341 2.571480 1.073907 2.128983 6 7 8 9 10 6 C 0.000000 7 H 2.570773 0.000000 8 H 3.333489 2.426799 0.000000 9 H 2.106892 3.735132 3.132685 0.000000 10 H 1.074242 2.971693 4.018478 3.047978 0.000000 11 H 1.073955 2.552546 3.716493 2.425320 1.808422 12 H 2.419412 1.808608 3.047840 4.021061 2.192777 13 H 4.106509 4.247435 2.423962 3.716981 4.451752 14 H 3.478115 3.763865 3.048101 4.020188 3.389615 15 H 2.705658 4.434612 4.019114 3.047840 2.560096 16 H 3.377113 4.960410 3.735132 2.427616 3.762399 11 12 13 14 15 11 H 0.000000 12 H 2.984027 0.000000 13 H 4.951409 3.761062 0.000000 14 H 4.452963 2.562796 1.808527 0.000000 15 H 3.759946 3.353626 2.984380 2.192386 0.000000 16 H 4.248219 4.436253 2.553564 2.971773 1.808586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062057 1.211649 0.183489 2 6 0 -1.389670 0.010091 -0.414023 3 6 0 -1.078370 -1.201076 0.173095 4 6 0 1.061890 -1.211465 0.183665 5 6 0 1.390175 -0.010069 -0.414014 6 6 0 1.078045 1.200866 0.173260 7 1 0 -1.264368 2.133378 -0.329129 8 1 0 -1.565502 0.015932 -1.475903 9 1 0 1.567021 -0.015982 -1.475733 10 1 0 1.108308 1.281090 1.244075 11 1 0 1.288016 2.114469 -0.350784 12 1 0 -1.084440 1.280097 1.255359 13 1 0 -1.288245 -2.113926 -0.352327 14 1 0 -1.109174 -1.282553 1.243769 15 1 0 1.083177 -1.278856 1.255636 16 1 0 1.265126 -2.133626 -0.327793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352589 3.7579759 2.3800942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8270672041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602797679 A.U. after 12 cycles Convg = 0.3952D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038294 -0.000033374 -0.000012909 2 6 -0.000013930 -0.000113476 -0.000020535 3 6 -0.000024543 0.000043272 0.000082386 4 6 0.000005580 -0.000079097 -0.000020428 5 6 0.000080366 0.000201309 0.000005989 6 6 0.000044192 -0.000042415 -0.000078927 7 1 -0.000033329 0.000026797 0.000050607 8 1 0.000000636 0.000053360 -0.000027504 9 1 0.000001951 -0.000059354 0.000024290 10 1 0.000017304 0.000036391 0.000013762 11 1 0.000007938 0.000001750 -0.000019517 12 1 -0.000021472 0.000004305 -0.000027781 13 1 0.000086983 -0.000035902 0.000022996 14 1 -0.000037131 -0.000045369 -0.000054425 15 1 0.000016936 -0.000009204 0.000071930 16 1 -0.000093188 0.000051007 -0.000009934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201309 RMS 0.000053530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091013 RMS 0.000030242 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.20822 0.00244 0.01301 0.01693 0.01763 Eigenvalues --- 0.01979 0.02397 0.02845 0.03120 0.04081 Eigenvalues --- 0.04774 0.04894 0.05559 0.05637 0.05802 Eigenvalues --- 0.06263 0.06380 0.06807 0.07192 0.07781 Eigenvalues --- 0.07981 0.08848 0.10464 0.10943 0.12221 Eigenvalues --- 0.15626 0.16439 0.20668 0.29889 0.36152 Eigenvalues --- 0.38049 0.38220 0.38238 0.38533 0.38721 Eigenvalues --- 0.38764 0.38776 0.38940 0.38953 0.42201 Eigenvalues --- 0.45996 0.477411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22887 -0.00199 -0.00328 -0.22993 0.00042 R6 R7 R8 R9 R10 1 0.56605 0.00185 0.00314 -0.22278 0.00288 R11 R12 R13 R14 R15 1 0.00185 0.22419 0.00085 -0.00289 -0.00178 R16 A1 A2 A3 A4 1 -0.56568 -0.03535 -0.02874 0.00559 0.00048 A5 A6 A7 A8 A9 1 -0.00743 0.00532 -0.09249 0.03407 0.03355 A10 A11 A12 A13 A14 1 -0.00746 -0.02261 -0.00417 -0.08640 -0.03792 A15 A16 A17 A18 A19 1 -0.00992 0.04087 0.03263 -0.00457 -0.00413 A20 A21 A22 A23 A24 1 0.00262 -0.00149 -0.03877 -0.03824 0.00759 A25 A26 A27 A28 A29 1 0.09334 -0.00203 0.02232 0.09083 0.03614 A30 D1 D2 D3 D4 1 0.00820 0.09157 0.09539 -0.02744 -0.02362 D5 D6 D7 D8 D9 1 0.04754 0.10547 -0.02358 0.04112 0.09905 D10 D11 D12 D13 D14 1 -0.03000 0.00078 0.01798 0.00346 -0.00192 D15 D16 D17 D18 D19 1 0.01528 0.00076 -0.01229 0.00490 -0.00961 D20 D21 D22 D23 D24 1 -0.04755 -0.03830 0.03543 0.04468 -0.10524 D25 D26 D27 D28 D29 1 -0.09599 0.04143 -0.09874 0.03302 -0.10715 D30 D31 D32 D33 D34 1 0.04524 0.04906 0.00243 0.01732 0.00026 D35 D36 D37 D38 D39 1 0.00516 0.02004 0.00298 -0.00540 0.00948 D40 D41 D42 1 -0.00758 -0.04292 -0.05133 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.22887 0.00003 -0.20822 2 R2 0.00417 -0.00199 0.00017 0.00244 3 R3 0.00347 -0.00328 -0.00006 0.01301 4 R4 -0.06462 -0.22993 -0.00005 0.01693 5 R5 0.00000 0.00042 -0.00003 0.01763 6 R6 0.57948 0.56605 -0.00003 0.01979 7 R7 -0.00418 0.00185 0.00001 0.02397 8 R8 -0.00346 0.00314 0.00003 0.02845 9 R9 -0.06452 -0.22278 0.00003 0.03120 10 R10 -0.00347 0.00288 -0.00001 0.04081 11 R11 -0.00417 0.00185 0.00001 0.04774 12 R12 0.06462 0.22419 -0.00003 0.04894 13 R13 0.00000 0.00085 0.00001 0.05559 14 R14 0.00346 -0.00289 -0.00001 0.05637 15 R15 0.00418 -0.00178 0.00003 0.05802 16 R16 -0.57949 -0.56568 0.00000 0.06263 17 A1 -0.04608 -0.03535 -0.00004 0.06380 18 A2 -0.02032 -0.02874 -0.00001 0.06807 19 A3 -0.01828 0.00559 0.00001 0.07192 20 A4 0.00063 0.00048 -0.00001 0.07781 21 A5 -0.01021 -0.00743 -0.00004 0.07981 22 A6 0.00956 0.00532 0.00001 0.08848 23 A7 -0.10816 -0.09249 -0.00005 0.10464 24 A8 0.04601 0.03407 -0.00004 0.10943 25 A9 0.02060 0.03355 -0.00001 0.12221 26 A10 -0.04616 -0.00746 0.00002 0.15626 27 A11 -0.00890 -0.02261 0.00005 0.16439 28 A12 0.01833 -0.00417 0.00010 0.20668 29 A13 -0.10823 -0.08640 0.00003 0.29889 30 A14 -0.00896 -0.03792 0.00000 0.36152 31 A15 -0.04607 -0.00992 0.00000 0.38049 32 A16 0.02028 0.04087 0.00000 0.38220 33 A17 0.04620 0.03263 0.00000 0.38238 34 A18 0.01829 -0.00457 0.00001 0.38533 35 A19 -0.00063 -0.00413 0.00001 0.38721 36 A20 0.01021 0.00262 0.00000 0.38764 37 A21 -0.00955 -0.00149 0.00000 0.38776 38 A22 -0.02060 -0.03877 0.00000 0.38940 39 A23 -0.04608 -0.03824 -0.00001 0.38953 40 A24 -0.01833 0.00759 0.00004 0.42201 41 A25 0.10825 0.09334 -0.00012 0.45996 42 A26 0.04611 -0.00203 0.00005 0.47741 43 A27 0.00890 0.02232 0.000001000.00000 44 A28 0.10816 0.09083 0.000001000.00000 45 A29 0.00896 0.03614 0.000001000.00000 46 A30 0.04608 0.00820 0.000001000.00000 47 D1 0.16617 0.09157 0.000001000.00000 48 D2 0.16430 0.09539 0.000001000.00000 49 D3 -0.01389 -0.02744 0.000001000.00000 50 D4 -0.01575 -0.02362 0.000001000.00000 51 D5 0.05476 0.04754 0.000001000.00000 52 D6 0.16616 0.10547 0.000001000.00000 53 D7 -0.01371 -0.02358 0.000001000.00000 54 D8 0.05259 0.04112 0.000001000.00000 55 D9 0.16399 0.09905 0.000001000.00000 56 D10 -0.01588 -0.03000 0.000001000.00000 57 D11 0.00048 0.00078 0.000001000.00000 58 D12 0.00098 0.01798 0.000001000.00000 59 D13 0.01215 0.00346 0.000001000.00000 60 D14 -0.01171 -0.00192 0.000001000.00000 61 D15 -0.01122 0.01528 0.000001000.00000 62 D16 -0.00005 0.00076 0.000001000.00000 63 D17 -0.00048 -0.01229 0.000001000.00000 64 D18 0.00001 0.00490 0.000001000.00000 65 D19 0.01118 -0.00961 0.000001000.00000 66 D20 -0.05450 -0.04755 0.000001000.00000 67 D21 -0.05264 -0.03830 0.000001000.00000 68 D22 0.01387 0.03543 0.000001000.00000 69 D23 0.01573 0.04468 0.000001000.00000 70 D24 -0.16615 -0.10524 0.000001000.00000 71 D25 -0.16429 -0.09599 0.000001000.00000 72 D26 0.01369 0.04143 0.000001000.00000 73 D27 -0.16617 -0.09874 0.000001000.00000 74 D28 0.01586 0.03302 0.000001000.00000 75 D29 -0.16400 -0.10715 0.000001000.00000 76 D30 0.05451 0.04524 0.000001000.00000 77 D31 0.05265 0.04906 0.000001000.00000 78 D32 -0.00053 0.00243 0.000001000.00000 79 D33 0.00045 0.01732 0.000001000.00000 80 D34 0.01170 0.00026 0.000001000.00000 81 D35 -0.01212 0.00516 0.000001000.00000 82 D36 -0.01115 0.02004 0.000001000.00000 83 D37 0.00011 0.00298 0.000001000.00000 84 D38 -0.00098 -0.00540 0.000001000.00000 85 D39 0.00000 0.00948 0.000001000.00000 86 D40 0.01125 -0.00758 0.000001000.00000 87 D41 -0.05471 -0.04292 0.000001000.00000 88 D42 -0.05254 -0.05133 0.000001000.00000 RFO step: Lambda0=3.220691727D-09 Lambda=-1.24615585D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00894170 RMS(Int)= 0.00003206 Iteration 2 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 -0.00002 0.00000 0.00013 0.00013 2.61048 R2 2.02940 0.00000 0.00000 0.00006 0.00006 2.02946 R3 2.03011 -0.00001 0.00000 -0.00008 -0.00008 2.03003 R4 2.61066 0.00007 0.00000 0.00015 0.00015 2.61081 R5 2.03402 0.00001 0.00000 0.00013 0.00013 2.03415 R6 4.04460 -0.00005 0.00000 -0.00229 -0.00229 4.04232 R7 2.02951 0.00000 0.00000 -0.00011 -0.00011 2.02940 R8 2.02997 0.00000 0.00000 0.00009 0.00009 2.03005 R9 2.61052 -0.00009 0.00000 -0.00039 -0.00039 2.61013 R10 2.03013 -0.00001 0.00000 -0.00015 -0.00015 2.02998 R11 2.02939 0.00000 0.00000 0.00004 0.00004 2.02943 R12 2.61075 0.00008 0.00000 -0.00010 -0.00010 2.61065 R13 2.03403 0.00000 0.00000 0.00003 0.00003 2.03406 R14 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R15 2.02948 0.00000 0.00000 -0.00005 -0.00005 2.02943 R16 4.04430 -0.00006 0.00000 -0.00001 -0.00001 4.04429 A1 2.08912 -0.00002 0.00000 -0.00178 -0.00178 2.08734 A2 2.07381 0.00001 0.00000 0.00027 0.00027 2.07408 A3 2.00165 0.00001 0.00000 0.00021 0.00021 2.00186 A4 2.12390 0.00005 0.00000 -0.00010 -0.00012 2.12378 A5 2.04966 -0.00002 0.00000 0.00031 0.00032 2.04998 A6 2.04974 -0.00003 0.00000 0.00002 0.00003 2.04976 A7 1.80460 0.00000 0.00000 0.00034 0.00031 1.80491 A8 2.08659 0.00004 0.00000 0.00239 0.00240 2.08899 A9 2.07558 -0.00002 0.00000 -0.00159 -0.00158 2.07400 A10 1.76573 -0.00003 0.00000 -0.00281 -0.00279 1.76294 A11 1.59418 0.00000 0.00000 0.00071 0.00072 1.59491 A12 2.00154 0.00000 0.00000 -0.00003 -0.00003 2.00151 A13 1.80419 -0.00003 0.00000 0.00000 -0.00003 1.80415 A14 1.59585 0.00002 0.00000 -0.00022 -0.00021 1.59563 A15 1.76304 0.00000 0.00000 0.00031 0.00032 1.76336 A16 2.07323 0.00000 0.00000 0.00128 0.00129 2.07452 A17 2.08951 0.00000 0.00000 -0.00127 -0.00126 2.08825 A18 2.00161 0.00001 0.00000 0.00001 0.00000 2.00161 A19 2.12313 0.00006 0.00000 0.00118 0.00116 2.12429 A20 2.04996 -0.00001 0.00000 0.00007 0.00008 2.05003 A21 2.05018 -0.00004 0.00000 -0.00097 -0.00096 2.04922 A22 2.07467 0.00001 0.00000 0.00024 0.00024 2.07491 A23 2.08753 0.00000 0.00000 0.00030 0.00030 2.08783 A24 2.00134 0.00000 0.00000 0.00048 0.00048 2.00182 A25 1.80361 -0.00002 0.00000 0.00090 0.00087 1.80448 A26 1.76239 0.00004 0.00000 0.00367 0.00369 1.76608 A27 1.59672 -0.00001 0.00000 -0.00198 -0.00198 1.59474 A28 1.80531 -0.00001 0.00000 -0.00149 -0.00152 1.80379 A29 1.59383 0.00001 0.00000 0.00146 0.00147 1.59530 A30 1.76558 -0.00002 0.00000 -0.00182 -0.00180 1.76378 D1 3.07542 -0.00002 0.00000 -0.00336 -0.00337 3.07204 D2 0.30817 -0.00003 0.00000 -0.00406 -0.00406 0.30411 D3 -0.59659 -0.00001 0.00000 -0.00599 -0.00599 -0.60259 D4 2.91934 -0.00003 0.00000 -0.00669 -0.00668 2.91266 D5 -1.12516 -0.00002 0.00000 -0.00606 -0.00605 -1.13121 D6 -3.06845 0.00001 0.00000 -0.00395 -0.00393 -3.07238 D7 0.60538 -0.00003 0.00000 -0.00553 -0.00553 0.59985 D8 1.64207 0.00000 0.00000 -0.00530 -0.00530 1.63677 D9 -0.30122 0.00002 0.00000 -0.00319 -0.00318 -0.30440 D10 -2.91058 -0.00001 0.00000 -0.00477 -0.00478 -2.91536 D11 -0.01135 0.00002 0.00000 0.01420 0.01420 0.00285 D12 2.08431 0.00002 0.00000 0.01548 0.01548 2.09978 D13 -2.18308 0.00004 0.00000 0.01547 0.01547 -2.16761 D14 2.15847 0.00004 0.00000 0.01579 0.01579 2.17426 D15 -2.02906 0.00005 0.00000 0.01706 0.01706 -2.01199 D16 -0.01326 0.00006 0.00000 0.01706 0.01706 0.00380 D17 -2.10905 0.00004 0.00000 0.01559 0.01559 -2.09345 D18 -0.01339 0.00004 0.00000 0.01686 0.01686 0.00348 D19 2.00241 0.00005 0.00000 0.01686 0.01686 2.01927 D20 1.13526 0.00000 0.00000 -0.00589 -0.00590 1.12936 D21 -1.63202 -0.00003 0.00000 -0.00652 -0.00653 -1.63855 D22 -0.59622 -0.00001 0.00000 -0.00606 -0.00606 -0.60228 D23 2.91968 -0.00004 0.00000 -0.00669 -0.00668 2.91300 D24 3.07630 -0.00003 0.00000 -0.00612 -0.00613 3.07017 D25 0.30901 -0.00006 0.00000 -0.00675 -0.00675 0.30226 D26 0.60553 -0.00004 0.00000 -0.00650 -0.00650 0.59903 D27 -3.06874 -0.00002 0.00000 -0.00426 -0.00425 -3.07299 D28 -2.91042 -0.00001 0.00000 -0.00566 -0.00566 -2.91608 D29 -0.30150 0.00002 0.00000 -0.00342 -0.00342 -0.30492 D30 1.13578 -0.00004 0.00000 -0.00772 -0.00774 1.12805 D31 -1.63147 -0.00005 0.00000 -0.00842 -0.00843 -1.63989 D32 -0.01090 0.00003 0.00000 0.01382 0.01382 0.00292 D33 -2.10765 0.00001 0.00000 0.01339 0.01339 -2.09426 D34 2.16017 0.00001 0.00000 0.01278 0.01278 2.17295 D35 -2.18170 0.00004 0.00000 0.01388 0.01388 -2.16783 D36 2.00473 0.00003 0.00000 0.01345 0.01345 2.01818 D37 -0.01063 0.00002 0.00000 0.01284 0.01284 0.00220 D38 2.08552 0.00003 0.00000 0.01367 0.01367 2.09919 D39 -0.01124 0.00001 0.00000 0.01325 0.01325 0.00201 D40 -2.02660 0.00001 0.00000 0.01263 0.01263 -2.01396 D41 -1.12470 -0.00005 0.00000 -0.00743 -0.00742 -1.13212 D42 1.64254 -0.00001 0.00000 -0.00659 -0.00659 1.63595 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.028002 0.001800 NO RMS Displacement 0.008942 0.001200 NO Predicted change in Energy=-6.275169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056876 -0.518009 0.166573 2 6 0 0.092560 0.344315 1.235380 3 6 0 1.189440 0.278704 2.072826 4 6 0 0.986222 -1.634494 3.007775 5 6 0 -0.169299 -2.142787 2.447258 6 6 0 -0.255564 -2.433825 1.099525 7 1 0 -0.952847 -0.480038 -0.424316 8 1 0 -0.794147 0.821553 1.615755 9 1 0 -1.091022 -1.983311 2.979778 10 1 0 0.616530 -2.801231 0.591162 11 1 0 -1.189273 -2.767828 0.687273 12 1 0 0.818835 -0.839504 -0.366130 13 1 0 1.242525 0.921846 2.931221 14 1 0 2.141798 0.004060 1.658566 15 1 0 1.935233 -1.954834 2.619571 16 1 0 0.996316 -1.358232 4.045514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381406 0.000000 3 C 2.412852 1.381580 0.000000 4 C 3.225991 2.802802 2.139101 0.000000 5 C 2.802510 2.779009 2.801783 1.381220 0.000000 6 C 2.140146 2.803160 3.223843 2.412960 1.381495 7 H 1.073945 2.127681 3.376508 4.107555 3.409490 8 H 2.106685 1.076425 2.106707 3.337604 3.141520 9 H 3.336268 3.140323 3.337631 2.106514 1.076376 10 H 2.418027 3.253309 3.465481 2.708868 2.120417 11 H 2.571991 3.410125 4.106019 3.376677 2.128043 12 H 1.074244 2.119843 2.708551 3.470340 3.254244 13 H 3.377114 2.128811 1.073914 2.570297 3.408731 14 H 2.707907 2.119961 1.074257 2.416729 3.251485 15 H 3.471334 3.255382 2.417402 1.074217 2.119922 16 H 4.106260 3.407681 2.570672 1.073930 2.128052 6 7 8 9 10 6 C 0.000000 7 H 2.574021 0.000000 8 H 3.339768 2.425122 0.000000 9 H 2.106253 3.723812 3.133042 0.000000 10 H 1.074229 2.980282 4.020493 3.047985 0.000000 11 H 1.073929 2.554508 3.728519 2.425015 1.808667 12 H 2.417506 1.808717 3.047735 4.018823 2.192192 13 H 4.106082 4.247890 2.426632 3.726626 4.441740 14 H 3.464556 3.761592 3.047934 4.018255 3.366816 15 H 2.709162 4.447615 4.020632 3.047750 2.563164 16 H 3.376826 4.954780 3.723030 2.425592 3.762849 11 12 13 14 15 11 H 0.000000 12 H 2.976673 0.000000 13 H 4.956071 3.762232 0.000000 14 H 4.441036 2.561489 1.808501 0.000000 15 H 3.762615 3.377086 2.975274 2.191681 0.000000 16 H 4.247533 4.445580 2.549711 2.977498 1.808539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074643 -1.202936 0.177059 2 6 0 1.389814 0.005388 -0.413621 3 6 0 1.064557 1.209894 0.179791 4 6 0 -1.074531 1.202905 0.176847 5 6 0 -1.389175 -0.005284 -0.413956 6 6 0 -1.065491 -1.210036 0.179615 7 1 0 1.285457 -2.118561 -0.343079 8 1 0 1.567618 0.007414 -1.475258 9 1 0 -1.565389 -0.007547 -1.475808 10 1 0 -1.090287 -1.283834 1.251019 11 1 0 -1.269027 -2.128583 -0.338235 12 1 0 1.101897 -1.278717 1.248280 13 1 0 1.267348 2.129285 -0.336819 14 1 0 1.088742 1.282736 1.251303 15 1 0 -1.102933 1.279297 1.247967 16 1 0 -1.282333 2.118926 -0.343778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346765 3.7600554 2.3805811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8446203761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.602801453 A.U. after 12 cycles Convg = 0.8474D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101862 0.000187772 -0.000026971 2 6 0.000032121 0.000092308 0.000180135 3 6 0.000023578 -0.000098408 -0.000065929 4 6 0.000180128 0.000177275 0.000026750 5 6 -0.000267008 -0.000233204 -0.000203594 6 6 -0.000067923 0.000034166 0.000143436 7 1 -0.000007229 -0.000127758 -0.000000427 8 1 0.000027658 -0.000009992 -0.000021349 9 1 0.000014438 0.000001311 0.000032510 10 1 0.000015031 -0.000032372 0.000035364 11 1 0.000006377 0.000008843 -0.000028740 12 1 -0.000022894 -0.000051572 -0.000013126 13 1 -0.000060158 0.000067245 -0.000045063 14 1 0.000015413 0.000063780 -0.000020420 15 1 0.000021238 0.000002329 -0.000014276 16 1 -0.000012631 -0.000081726 0.000021698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267008 RMS 0.000092384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000251519 RMS 0.000049828 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.20615 0.00271 0.00873 0.01382 0.01751 Eigenvalues --- 0.01962 0.02387 0.03033 0.03535 0.04263 Eigenvalues --- 0.04726 0.04787 0.05618 0.05787 0.06207 Eigenvalues --- 0.06232 0.06616 0.06851 0.07170 0.07801 Eigenvalues --- 0.08009 0.08880 0.10463 0.10960 0.12249 Eigenvalues --- 0.15684 0.16531 0.20834 0.29904 0.36161 Eigenvalues --- 0.38050 0.38221 0.38238 0.38532 0.38712 Eigenvalues --- 0.38763 0.38776 0.38941 0.38953 0.42229 Eigenvalues --- 0.46271 0.477431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22828 0.00183 0.00298 0.22865 -0.00134 R6 R7 R8 R9 R10 1 -0.56052 -0.00171 -0.00298 0.22538 -0.00270 R11 R12 R13 R14 R15 1 -0.00176 -0.22528 -0.00097 0.00286 0.00165 R16 A1 A2 A3 A4 1 0.56191 0.03974 0.03254 -0.00640 -0.00176 A5 A6 A7 A8 A9 1 0.00903 -0.00385 0.08759 -0.03697 -0.03475 A10 A11 A12 A13 A14 1 0.01133 0.02882 0.00626 0.08708 0.03613 A15 A16 A17 A18 A19 1 0.01415 -0.04105 -0.03470 0.00528 -0.00154 A20 A21 A22 A23 A24 1 -0.00161 0.00811 0.03527 0.04343 -0.00806 A25 A26 A27 A28 A29 1 -0.09447 -0.01041 -0.02277 -0.09012 -0.03636 A30 D1 D2 D3 D4 1 -0.01222 -0.09737 -0.10694 0.03566 0.02609 D5 D6 D7 D8 D9 1 -0.05406 -0.11222 0.02091 -0.04187 -0.10003 D10 D11 D12 D13 D14 1 0.03311 0.00039 -0.01738 -0.00203 -0.00064 D15 D16 D17 D18 D19 1 -0.01841 -0.00306 0.01368 -0.00409 0.01126 D20 D21 D22 D23 D24 1 0.04880 0.03214 -0.03257 -0.04923 0.11109 D25 D26 D27 D28 D29 1 0.09444 -0.04401 0.09925 -0.02934 0.11392 D30 D31 D32 D33 D34 1 -0.03697 -0.04654 -0.00257 -0.01381 0.00423 D35 D36 D37 D38 D39 1 -0.00401 -0.01525 0.00279 0.00907 -0.00217 D40 D41 D42 1 0.01587 0.04141 0.05608 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 -0.22828 0.00007 -0.20615 2 R2 0.00417 0.00183 -0.00003 0.00271 3 R3 0.00347 0.00298 0.00003 0.00873 4 R4 -0.06457 0.22865 0.00003 0.01382 5 R5 0.00000 -0.00134 0.00001 0.01751 6 R6 0.57948 -0.56052 0.00002 0.01962 7 R7 -0.00418 -0.00171 -0.00001 0.02387 8 R8 -0.00347 -0.00298 -0.00001 0.03033 9 R9 -0.06456 0.22538 0.00008 0.03535 10 R10 -0.00347 -0.00270 0.00006 0.04263 11 R11 -0.00417 -0.00176 -0.00002 0.04726 12 R12 0.06454 -0.22528 0.00005 0.04787 13 R13 0.00000 -0.00097 -0.00001 0.05618 14 R14 0.00346 0.00286 0.00000 0.05787 15 R15 0.00418 0.00165 -0.00008 0.06207 16 R16 -0.57952 0.56191 -0.00004 0.06232 17 A1 -0.04624 0.03974 -0.00016 0.06616 18 A2 -0.02053 0.03254 -0.00013 0.06851 19 A3 -0.01839 -0.00640 -0.00002 0.07170 20 A4 -0.00020 -0.00176 0.00001 0.07801 21 A5 -0.00979 0.00903 0.00006 0.08009 22 A6 0.00995 -0.00385 -0.00001 0.08880 23 A7 -0.10824 0.08759 0.00006 0.10463 24 A8 0.04609 -0.03697 0.00005 0.10960 25 A9 0.02034 -0.03475 0.00004 0.12249 26 A10 -0.04608 0.01133 0.00001 0.15684 27 A11 -0.00885 0.02882 -0.00012 0.16531 28 A12 0.01825 0.00626 -0.00014 0.20834 29 A13 -0.10816 0.08708 -0.00009 0.29904 30 A14 -0.00898 0.03613 0.00001 0.36161 31 A15 -0.04611 0.01415 0.00000 0.38050 32 A16 0.02053 -0.04105 -0.00002 0.38221 33 A17 0.04593 -0.03470 0.00000 0.38238 34 A18 0.01829 0.00528 -0.00001 0.38532 35 A19 0.00020 -0.00154 -0.00003 0.38712 36 A20 0.00981 -0.00161 0.00000 0.38763 37 A21 -0.00998 0.00811 0.00000 0.38776 38 A22 -0.02036 0.03527 -0.00001 0.38941 39 A23 -0.04602 0.04343 0.00002 0.38953 40 A24 -0.01827 -0.00806 -0.00008 0.42229 41 A25 0.10820 -0.09447 0.00028 0.46271 42 A26 0.04617 -0.01041 -0.00005 0.47743 43 A27 0.00899 -0.02277 0.000001000.00000 44 A28 0.10822 -0.09012 0.000001000.00000 45 A29 0.00881 -0.03636 0.000001000.00000 46 A30 0.04616 -0.01222 0.000001000.00000 47 D1 0.16608 -0.09737 0.000001000.00000 48 D2 0.16417 -0.10694 0.000001000.00000 49 D3 -0.01381 0.03566 0.000001000.00000 50 D4 -0.01571 0.02609 0.000001000.00000 51 D5 0.05453 -0.05406 0.000001000.00000 52 D6 0.16618 -0.11222 0.000001000.00000 53 D7 -0.01379 0.02091 0.000001000.00000 54 D8 0.05241 -0.04187 0.000001000.00000 55 D9 0.16407 -0.10003 0.000001000.00000 56 D10 -0.01591 0.03311 0.000001000.00000 57 D11 -0.00008 0.00039 0.000001000.00000 58 D12 0.00066 -0.01738 0.000001000.00000 59 D13 0.01183 -0.00203 0.000001000.00000 60 D14 -0.01192 -0.00064 0.000001000.00000 61 D15 -0.01118 -0.01841 0.000001000.00000 62 D16 -0.00001 -0.00306 0.000001000.00000 63 D17 -0.00072 0.01368 0.000001000.00000 64 D18 0.00003 -0.00409 0.000001000.00000 65 D19 0.01119 0.01126 0.000001000.00000 66 D20 -0.05467 0.04880 0.000001000.00000 67 D21 -0.05273 0.03214 0.000001000.00000 68 D22 0.01378 -0.03257 0.000001000.00000 69 D23 0.01572 -0.04923 0.000001000.00000 70 D24 -0.16624 0.11109 0.000001000.00000 71 D25 -0.16430 0.09444 0.000001000.00000 72 D26 0.01384 -0.04401 0.000001000.00000 73 D27 -0.16612 0.09925 0.000001000.00000 74 D28 0.01592 -0.02934 0.000001000.00000 75 D29 -0.16403 0.11392 0.000001000.00000 76 D30 0.05460 -0.03697 0.000001000.00000 77 D31 0.05269 -0.04654 0.000001000.00000 78 D32 0.00014 -0.00257 0.000001000.00000 79 D33 0.00081 -0.01381 0.000001000.00000 80 D34 0.01199 0.00423 0.000001000.00000 81 D35 -0.01193 -0.00401 0.000001000.00000 82 D36 -0.01126 -0.01525 0.000001000.00000 83 D37 -0.00008 0.00279 0.000001000.00000 84 D38 -0.00070 0.00907 0.000001000.00000 85 D39 -0.00004 -0.00217 0.000001000.00000 86 D40 0.01114 0.01587 0.000001000.00000 87 D41 -0.05456 0.04141 0.000001000.00000 88 D42 -0.05247 0.05608 0.000001000.00000 RFO step: Lambda0=2.634603478D-08 Lambda=-2.20138563D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179854 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00006 0.00000 0.00008 0.00008 2.61056 R2 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R3 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R4 2.61081 -0.00010 0.00000 -0.00019 -0.00019 2.61062 R5 2.03415 -0.00003 0.00000 -0.00009 -0.00009 2.03406 R6 4.04232 0.00008 0.00000 0.00116 0.00116 4.04347 R7 2.02940 0.00000 0.00000 0.00005 0.00005 2.02946 R8 2.03005 0.00001 0.00000 0.00001 0.00001 2.03006 R9 2.61013 0.00025 0.00000 0.00057 0.00057 2.61070 R10 2.02998 0.00002 0.00000 0.00007 0.00007 2.03005 R11 2.02943 0.00000 0.00000 0.00002 0.00002 2.02946 R12 2.61065 -0.00016 0.00000 -0.00013 -0.00013 2.61052 R13 2.03406 0.00000 0.00000 -0.00002 -0.00002 2.03404 R14 2.03000 0.00001 0.00000 0.00004 0.00004 2.03004 R15 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R16 4.04429 0.00005 0.00000 -0.00073 -0.00073 4.04356 A1 2.08734 0.00006 0.00000 0.00093 0.00093 2.08827 A2 2.07408 0.00000 0.00000 0.00031 0.00031 2.07439 A3 2.00186 -0.00002 0.00000 -0.00037 -0.00037 2.00149 A4 2.12378 -0.00006 0.00000 -0.00010 -0.00010 2.12368 A5 2.04998 0.00001 0.00000 -0.00008 -0.00008 2.04990 A6 2.04976 0.00004 0.00000 0.00003 0.00003 2.04979 A7 1.80491 -0.00001 0.00000 -0.00035 -0.00035 1.80456 A8 2.08899 -0.00006 0.00000 -0.00104 -0.00104 2.08795 A9 2.07400 0.00001 0.00000 0.00016 0.00016 2.07416 A10 1.76294 0.00007 0.00000 0.00146 0.00146 1.76440 A11 1.59491 0.00003 0.00000 0.00055 0.00055 1.59546 A12 2.00151 0.00001 0.00000 0.00010 0.00010 2.00161 A13 1.80415 0.00004 0.00000 0.00034 0.00034 1.80450 A14 1.59563 -0.00002 0.00000 -0.00019 -0.00019 1.59544 A15 1.76336 0.00004 0.00000 0.00076 0.00076 1.76412 A16 2.07452 0.00001 0.00000 -0.00012 -0.00012 2.07440 A17 2.08825 -0.00005 0.00000 -0.00035 -0.00035 2.08790 A18 2.00161 0.00001 0.00000 0.00000 0.00000 2.00161 A19 2.12429 -0.00008 0.00000 -0.00063 -0.00063 2.12366 A20 2.05003 -0.00001 0.00000 -0.00030 -0.00030 2.04973 A21 2.04922 0.00008 0.00000 0.00069 0.00069 2.04991 A22 2.07491 -0.00003 0.00000 -0.00062 -0.00062 2.07429 A23 2.08783 0.00002 0.00000 0.00023 0.00023 2.08806 A24 2.00182 0.00000 0.00000 -0.00018 -0.00018 2.00164 A25 1.80448 0.00005 0.00000 0.00018 0.00018 1.80466 A26 1.76608 -0.00013 0.00000 -0.00201 -0.00201 1.76407 A27 1.59474 -0.00001 0.00000 0.00004 0.00004 1.59479 A28 1.80379 0.00001 0.00000 0.00060 0.00059 1.80439 A29 1.59530 -0.00001 0.00000 0.00018 0.00018 1.59548 A30 1.76378 0.00001 0.00000 0.00026 0.00026 1.76404 D1 3.07204 -0.00004 0.00000 -0.00031 -0.00031 3.07173 D2 0.30411 -0.00004 0.00000 0.00013 0.00013 0.30424 D3 -0.60259 0.00004 0.00000 0.00137 0.00137 -0.60122 D4 2.91266 0.00003 0.00000 0.00181 0.00181 2.91447 D5 -1.13121 0.00002 0.00000 0.00126 0.00126 -1.12995 D6 -3.07238 -0.00003 0.00000 0.00018 0.00019 -3.07220 D7 0.59985 0.00005 0.00000 0.00176 0.00176 0.60160 D8 1.63677 0.00002 0.00000 0.00080 0.00080 1.63757 D9 -0.30440 -0.00003 0.00000 -0.00028 -0.00028 -0.30468 D10 -2.91536 0.00005 0.00000 0.00130 0.00130 -2.91406 D11 0.00285 0.00000 0.00000 -0.00261 -0.00261 0.00024 D12 2.09978 0.00002 0.00000 -0.00274 -0.00274 2.09705 D13 -2.16761 0.00002 0.00000 -0.00269 -0.00269 -2.17030 D14 2.17426 -0.00004 0.00000 -0.00328 -0.00328 2.17098 D15 -2.01199 -0.00003 0.00000 -0.00341 -0.00341 -2.01540 D16 0.00380 -0.00002 0.00000 -0.00336 -0.00336 0.00044 D17 -2.09345 -0.00001 0.00000 -0.00288 -0.00288 -2.09633 D18 0.00348 0.00000 0.00000 -0.00300 -0.00300 0.00047 D19 2.01927 0.00001 0.00000 -0.00295 -0.00295 2.01631 D20 1.12936 0.00000 0.00000 0.00067 0.00067 1.13003 D21 -1.63855 0.00000 0.00000 0.00124 0.00124 -1.63731 D22 -0.60228 0.00000 0.00000 0.00073 0.00073 -0.60155 D23 2.91300 0.00000 0.00000 0.00130 0.00130 2.91430 D24 3.07017 0.00005 0.00000 0.00169 0.00169 3.07186 D25 0.30226 0.00006 0.00000 0.00227 0.00227 0.30453 D26 0.59903 0.00005 0.00000 0.00217 0.00217 0.60121 D27 -3.07299 0.00003 0.00000 0.00096 0.00096 -3.07203 D28 -2.91608 0.00003 0.00000 0.00140 0.00140 -2.91468 D29 -0.30492 0.00001 0.00000 0.00019 0.00019 -0.30473 D30 1.12805 0.00006 0.00000 0.00162 0.00162 1.12967 D31 -1.63989 0.00005 0.00000 0.00206 0.00206 -1.63783 D32 0.00292 0.00000 0.00000 -0.00249 -0.00249 0.00043 D33 -2.09426 0.00003 0.00000 -0.00200 -0.00200 -2.09626 D34 2.17295 0.00003 0.00000 -0.00188 -0.00188 2.17106 D35 -2.16783 -0.00004 0.00000 -0.00274 -0.00274 -2.17057 D36 2.01818 -0.00001 0.00000 -0.00225 -0.00225 2.01593 D37 0.00220 -0.00001 0.00000 -0.00213 -0.00213 0.00007 D38 2.09919 0.00001 0.00000 -0.00213 -0.00213 2.09706 D39 0.00201 0.00003 0.00000 -0.00164 -0.00164 0.00037 D40 -2.01396 0.00003 0.00000 -0.00152 -0.00152 -2.01549 D41 -1.13212 0.00006 0.00000 0.00181 0.00181 -1.13031 D42 1.63595 0.00004 0.00000 0.00104 0.00104 1.63699 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005702 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-1.087467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055426 -0.518263 0.166649 2 6 0 0.092727 0.344532 1.235308 3 6 0 1.188995 0.279741 2.073456 4 6 0 0.986853 -1.635050 3.006776 5 6 0 -0.169749 -2.143072 2.447496 6 6 0 -0.257046 -2.433283 1.099719 7 1 0 -0.950745 -0.481941 -0.425312 8 1 0 -0.794603 0.821006 1.615056 9 1 0 -1.090638 -1.983054 2.981278 10 1 0 0.614461 -2.802297 0.591473 11 1 0 -1.191210 -2.766185 0.687580 12 1 0 0.820795 -0.840620 -0.364707 13 1 0 1.240099 0.923496 2.931546 14 1 0 2.142175 0.007077 1.659767 15 1 0 1.935255 -1.954935 2.616612 16 1 0 0.998488 -1.360767 4.045036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412738 1.381482 0.000000 4 C 3.224884 2.802911 2.139714 0.000000 5 C 2.802737 2.779653 2.802876 1.381524 0.000000 6 C 2.139760 2.803031 3.224856 2.412742 1.381428 7 H 1.073933 2.128274 3.376756 4.106479 3.409154 8 H 2.106634 1.076379 2.106599 3.338066 3.141521 9 H 3.337576 3.141087 3.337830 2.106591 1.076367 10 H 2.417857 3.254115 3.467754 2.708289 2.119996 11 H 2.571872 3.409554 4.106542 3.376698 2.128134 12 H 1.074251 2.120074 2.708397 3.467794 3.253620 13 H 3.376641 2.128118 1.073941 2.572149 3.409665 14 H 2.708290 2.119972 1.074261 2.417806 3.254021 15 H 3.468307 3.254299 2.417788 1.074254 2.120151 16 H 4.106390 3.409256 2.571904 1.073942 2.128125 6 7 8 9 10 6 C 0.000000 7 H 2.571901 0.000000 8 H 3.338403 2.425934 0.000000 9 H 2.106619 3.725288 3.133202 0.000000 10 H 1.074249 2.977881 4.020138 3.047899 0.000000 11 H 1.073939 2.552278 3.726318 2.425791 1.808588 12 H 2.417201 1.808501 3.047945 4.019247 2.192038 13 H 4.106701 4.247769 2.425626 3.725968 4.443972 14 H 3.467748 3.762027 3.047810 4.019714 3.371609 15 H 2.708499 4.444323 4.020086 3.047918 2.561973 16 H 3.376618 4.955387 3.725603 2.425545 3.761992 11 12 13 14 15 11 H 0.000000 12 H 2.977125 0.000000 13 H 4.955844 3.762074 0.000000 14 H 4.443826 2.561861 1.808586 0.000000 15 H 3.762190 3.372237 2.977883 2.192683 0.000000 16 H 4.247645 4.443868 2.552664 2.978007 1.808581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069441 1.206722 0.178200 2 6 0 -1.389904 0.000395 -0.413807 3 6 0 -1.070215 -1.206016 0.178532 4 6 0 1.069499 -1.206743 0.178193 5 6 0 1.389748 -0.000355 -0.413987 6 6 0 1.070318 1.205999 0.178481 7 1 0 -1.275340 2.124315 -0.340415 8 1 0 -1.566990 0.000254 -1.475519 9 1 0 1.566211 -0.000368 -1.475790 10 1 0 1.096713 1.280360 1.249829 11 1 0 1.276937 2.123499 -0.340022 12 1 0 -1.095325 1.281502 1.249533 13 1 0 -1.277231 -2.123454 -0.339928 14 1 0 -1.096563 -1.280359 1.249894 15 1 0 1.096119 -1.281612 1.249504 16 1 0 1.275433 -2.124146 -0.340763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350209 3.7590872 2.3803570 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8359718208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602802403 A.U. after 13 cycles Convg = 0.5119D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032253 0.000016102 -0.000037276 2 6 -0.000053541 -0.000066710 0.000013202 3 6 0.000025646 0.000017833 -0.000022749 4 6 -0.000022592 0.000004420 0.000013565 5 6 0.000042128 0.000080001 -0.000019875 6 6 -0.000030541 -0.000059497 0.000043555 7 1 -0.000010935 0.000011947 0.000014722 8 1 0.000004212 0.000018240 -0.000021580 9 1 -0.000006986 -0.000037194 0.000006123 10 1 -0.000000091 0.000009178 -0.000009058 11 1 -0.000000277 0.000010088 -0.000007335 12 1 0.000007252 0.000020510 -0.000001081 13 1 0.000002142 -0.000022660 0.000015739 14 1 0.000003377 -0.000013280 0.000019861 15 1 -0.000002721 0.000003693 -0.000005493 16 1 0.000010674 0.000007329 -0.000002320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080001 RMS 0.000026005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033980 RMS 0.000010806 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.20509 0.00183 0.01034 0.01583 0.01780 Eigenvalues --- 0.01925 0.02402 0.03031 0.04006 0.04279 Eigenvalues --- 0.04639 0.04729 0.05625 0.05845 0.06188 Eigenvalues --- 0.06294 0.06736 0.06864 0.07159 0.07820 Eigenvalues --- 0.08045 0.08868 0.10446 0.11039 0.12288 Eigenvalues --- 0.15676 0.16602 0.20916 0.29941 0.36176 Eigenvalues --- 0.38050 0.38221 0.38238 0.38530 0.38705 Eigenvalues --- 0.38762 0.38776 0.38941 0.38953 0.42246 Eigenvalues --- 0.46576 0.477521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22583 -0.00189 -0.00300 -0.22691 0.00188 R6 R7 R8 R9 R10 1 0.56150 0.00167 0.00292 -0.22763 0.00219 R11 R12 R13 R14 R15 1 0.00170 0.22619 0.00062 -0.00266 -0.00177 R16 A1 A2 A3 A4 1 -0.55822 -0.03816 -0.03217 0.00617 0.00357 A5 A6 A7 A8 A9 1 -0.00678 0.00135 -0.08697 0.03555 0.03469 A10 A11 A12 A13 A14 1 -0.01009 -0.02882 -0.00545 -0.08875 -0.04243 A15 A16 A17 A18 A19 1 -0.01835 0.04559 0.03664 -0.00550 0.00298 A20 A21 A22 A23 A24 1 0.00287 -0.00990 -0.03767 -0.04359 0.00929 A25 A26 A27 A28 A29 1 0.09282 0.01018 0.02162 0.08968 0.03996 A30 D1 D2 D3 D4 1 0.01156 0.09477 0.10019 -0.03545 -0.03003 D5 D6 D7 D8 D9 1 0.05185 0.10862 -0.02281 0.04478 0.10155 D10 D11 D12 D13 D14 1 -0.02988 0.00199 0.02238 0.00482 0.00212 D15 D16 D17 D18 D19 1 0.02251 0.00495 -0.01130 0.00910 -0.00847 D20 D21 D22 D23 D24 1 -0.04925 -0.03499 0.03908 0.05334 -0.11702 D25 D26 D27 D28 D29 1 -0.10275 0.04388 -0.10133 0.03222 -0.11299 D30 D31 D32 D33 D34 1 0.03500 0.04042 0.00540 0.01811 -0.00195 D35 D36 D37 D38 D39 1 0.00605 0.01877 -0.00130 -0.00644 0.00628 D40 D41 D42 1 -0.01378 -0.04467 -0.05633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.22583 -0.00004 -0.20509 2 R2 0.00417 -0.00189 0.00000 0.00183 3 R3 0.00347 -0.00300 -0.00002 0.01034 4 R4 -0.06457 -0.22691 0.00001 0.01583 5 R5 0.00000 0.00188 0.00002 0.01780 6 R6 0.57948 0.56150 -0.00001 0.01925 7 R7 -0.00418 0.00167 -0.00001 0.02402 8 R8 -0.00347 0.00292 0.00000 0.03031 9 R9 -0.06457 -0.22763 -0.00003 0.04006 10 R10 -0.00347 0.00219 -0.00001 0.04279 11 R11 -0.00417 0.00170 0.00001 0.04639 12 R12 0.06455 0.22619 -0.00001 0.04729 13 R13 0.00000 0.00062 0.00001 0.05625 14 R14 0.00346 -0.00266 0.00000 0.05845 15 R15 0.00418 -0.00177 0.00001 0.06188 16 R16 -0.57951 -0.55822 -0.00002 0.06294 17 A1 -0.04610 -0.03816 0.00003 0.06736 18 A2 -0.02045 -0.03217 0.00003 0.06864 19 A3 -0.01829 0.00617 0.00000 0.07159 20 A4 -0.00002 0.00357 0.00001 0.07820 21 A5 -0.00988 -0.00678 0.00000 0.08045 22 A6 0.00987 0.00135 0.00000 0.08868 23 A7 -0.10820 -0.08697 -0.00001 0.10446 24 A8 0.04615 0.03555 -0.00002 0.11039 25 A9 0.02047 0.03469 0.00002 0.12288 26 A10 -0.04615 -0.01009 -0.00001 0.15676 27 A11 -0.00889 -0.02882 0.00002 0.16602 28 A12 0.01835 -0.00545 0.00003 0.20916 29 A13 -0.10818 -0.08875 0.00000 0.29941 30 A14 -0.00898 -0.04243 0.00001 0.36176 31 A15 -0.04613 -0.01835 0.00000 0.38050 32 A16 0.02051 0.04559 0.00000 0.38221 33 A17 0.04608 0.03664 0.00000 0.38238 34 A18 0.01833 -0.00550 0.00000 0.38530 35 A19 0.00002 0.00298 0.00000 0.38705 36 A20 0.00988 0.00287 0.00000 0.38762 37 A21 -0.00988 -0.00990 0.00000 0.38776 38 A22 -0.02046 -0.03767 0.00000 0.38941 39 A23 -0.04608 -0.04359 0.00000 0.38953 40 A24 -0.01832 0.00929 0.00001 0.42246 41 A25 0.10821 0.09282 -0.00003 0.46576 42 A26 0.04610 0.01018 0.00001 0.47752 43 A27 0.00894 0.02162 0.000001000.00000 44 A28 0.10821 0.08968 0.000001000.00000 45 A29 0.00888 0.03996 0.000001000.00000 46 A30 0.04613 0.01156 0.000001000.00000 47 D1 0.16616 0.09477 0.000001000.00000 48 D2 0.16425 0.10019 0.000001000.00000 49 D3 -0.01384 -0.03545 0.000001000.00000 50 D4 -0.01575 -0.03003 0.000001000.00000 51 D5 0.05459 0.05185 0.000001000.00000 52 D6 0.16613 0.10862 0.000001000.00000 53 D7 -0.01375 -0.02281 0.000001000.00000 54 D8 0.05247 0.04478 0.000001000.00000 55 D9 0.16401 0.10155 0.000001000.00000 56 D10 -0.01587 -0.02988 0.000001000.00000 57 D11 0.00001 0.00199 0.000001000.00000 58 D12 0.00074 0.02238 0.000001000.00000 59 D13 0.01192 0.00482 0.000001000.00000 60 D14 -0.01191 0.00212 0.000001000.00000 61 D15 -0.01119 0.02251 0.000001000.00000 62 D16 0.00000 0.00495 0.000001000.00000 63 D17 -0.00069 -0.01130 0.000001000.00000 64 D18 0.00003 0.00910 0.000001000.00000 65 D19 0.01122 -0.00847 0.000001000.00000 66 D20 -0.05467 -0.04925 0.000001000.00000 67 D21 -0.05274 -0.03499 0.000001000.00000 68 D22 0.01379 0.03908 0.000001000.00000 69 D23 0.01572 0.05334 0.000001000.00000 70 D24 -0.16618 -0.11702 0.000001000.00000 71 D25 -0.16425 -0.10275 0.000001000.00000 72 D26 0.01378 0.04388 0.000001000.00000 73 D27 -0.16613 -0.10133 0.000001000.00000 74 D28 0.01588 0.03222 0.000001000.00000 75 D29 -0.16402 -0.11299 0.000001000.00000 76 D30 0.05460 0.03500 0.000001000.00000 77 D31 0.05269 0.04042 0.000001000.00000 78 D32 0.00001 0.00540 0.000001000.00000 79 D33 0.00071 0.01811 0.000001000.00000 80 D34 0.01192 -0.00195 0.000001000.00000 81 D35 -0.01193 0.00605 0.000001000.00000 82 D36 -0.01123 0.01877 0.000001000.00000 83 D37 -0.00003 -0.00130 0.000001000.00000 84 D38 -0.00074 -0.00644 0.000001000.00000 85 D39 -0.00003 0.00628 0.000001000.00000 86 D40 0.01117 -0.01378 0.000001000.00000 87 D41 -0.05457 -0.04467 0.000001000.00000 88 D42 -0.05247 -0.05633 0.000001000.00000 RFO step: Lambda0=8.236164403D-09 Lambda=-1.91952725D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037438 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00002 0.00000 -0.00001 -0.00001 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61062 0.00003 0.00000 -0.00006 -0.00006 2.61056 R5 2.03406 0.00000 0.00000 -0.00002 -0.00002 2.03404 R6 4.04347 -0.00003 0.00000 0.00049 0.00049 4.04396 R7 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03003 R9 2.61070 -0.00002 0.00000 -0.00017 -0.00017 2.61053 R10 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R11 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61052 0.00000 0.00000 0.00005 0.00005 2.61058 R13 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04356 0.00003 0.00000 0.00037 0.00037 4.04393 A1 2.08827 -0.00001 0.00000 -0.00016 -0.00016 2.08812 A2 2.07439 0.00000 0.00000 -0.00004 -0.00004 2.07434 A3 2.00149 0.00001 0.00000 0.00016 0.00016 2.00165 A4 2.12368 0.00001 0.00000 0.00008 0.00008 2.12376 A5 2.04990 -0.00001 0.00000 0.00002 0.00002 2.04992 A6 2.04979 0.00000 0.00000 0.00011 0.00011 2.04990 A7 1.80456 0.00000 0.00000 -0.00015 -0.00015 1.80441 A8 2.08795 0.00001 0.00000 0.00015 0.00015 2.08810 A9 2.07416 0.00001 0.00000 0.00025 0.00025 2.07440 A10 1.76440 -0.00002 0.00000 -0.00032 -0.00032 1.76408 A11 1.59546 -0.00001 0.00000 -0.00040 -0.00040 1.59506 A12 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A13 1.80450 0.00000 0.00000 -0.00009 -0.00009 1.80441 A14 1.59544 -0.00001 0.00000 -0.00032 -0.00032 1.59513 A15 1.76412 0.00000 0.00000 -0.00007 -0.00007 1.76405 A16 2.07440 0.00000 0.00000 -0.00003 -0.00003 2.07437 A17 2.08790 0.00001 0.00000 0.00023 0.00023 2.08813 A18 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A19 2.12366 0.00002 0.00000 0.00015 0.00015 2.12381 A20 2.04973 0.00000 0.00000 0.00016 0.00016 2.04990 A21 2.04991 -0.00002 0.00000 -0.00005 -0.00005 2.04986 A22 2.07429 0.00000 0.00000 0.00012 0.00012 2.07441 A23 2.08806 0.00001 0.00000 0.00001 0.00001 2.08807 A24 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A25 1.80466 -0.00002 0.00000 -0.00026 -0.00026 1.80440 A26 1.76407 0.00001 0.00000 -0.00002 -0.00002 1.76405 A27 1.59479 0.00002 0.00000 0.00041 0.00041 1.59520 A28 1.80439 0.00000 0.00000 0.00005 0.00005 1.80443 A29 1.59548 -0.00001 0.00000 -0.00035 -0.00035 1.59512 A30 1.76404 0.00000 0.00000 0.00005 0.00005 1.76408 D1 3.07173 0.00000 0.00000 0.00033 0.00033 3.07207 D2 0.30424 -0.00001 0.00000 -0.00035 -0.00035 0.30389 D3 -0.60122 0.00000 0.00000 0.00030 0.00030 -0.60091 D4 2.91447 -0.00002 0.00000 -0.00038 -0.00038 2.91409 D5 -1.12995 -0.00002 0.00000 -0.00016 -0.00016 -1.13011 D6 -3.07220 0.00001 0.00000 0.00026 0.00026 -3.07193 D7 0.60160 -0.00002 0.00000 -0.00064 -0.00064 0.60096 D8 1.63757 0.00000 0.00000 0.00050 0.00050 1.63807 D9 -0.30468 0.00002 0.00000 0.00093 0.00093 -0.30375 D10 -2.91406 -0.00001 0.00000 0.00002 0.00002 -2.91404 D11 0.00024 0.00000 0.00000 -0.00039 -0.00039 -0.00015 D12 2.09705 0.00000 0.00000 -0.00053 -0.00053 2.09652 D13 -2.17030 0.00000 0.00000 -0.00058 -0.00058 -2.17088 D14 2.17098 0.00001 0.00000 -0.00042 -0.00042 2.17056 D15 -2.01540 0.00000 0.00000 -0.00055 -0.00055 -2.01596 D16 0.00044 0.00000 0.00000 -0.00061 -0.00061 -0.00017 D17 -2.09633 0.00000 0.00000 -0.00051 -0.00051 -2.09684 D18 0.00047 -0.00001 0.00000 -0.00065 -0.00065 -0.00017 D19 2.01631 -0.00001 0.00000 -0.00070 -0.00070 2.01562 D20 1.13003 0.00000 0.00000 0.00017 0.00017 1.13020 D21 -1.63731 -0.00001 0.00000 -0.00060 -0.00060 -1.63790 D22 -0.60155 0.00001 0.00000 0.00061 0.00061 -0.60093 D23 2.91430 0.00000 0.00000 -0.00016 -0.00016 2.91414 D24 3.07186 0.00000 0.00000 0.00014 0.00014 3.07200 D25 0.30453 -0.00001 0.00000 -0.00064 -0.00064 0.30389 D26 0.60121 -0.00001 0.00000 -0.00007 -0.00007 0.60113 D27 -3.07203 0.00000 0.00000 0.00018 0.00018 -3.07185 D28 -2.91468 0.00000 0.00000 0.00074 0.00074 -2.91394 D29 -0.30473 0.00002 0.00000 0.00100 0.00100 -0.30373 D30 1.12967 0.00000 0.00000 0.00062 0.00062 1.13029 D31 -1.63783 -0.00001 0.00000 -0.00006 -0.00006 -1.63789 D32 0.00043 -0.00001 0.00000 -0.00066 -0.00066 -0.00023 D33 -2.09626 -0.00001 0.00000 -0.00068 -0.00068 -2.09695 D34 2.17106 0.00000 0.00000 -0.00061 -0.00061 2.17045 D35 -2.17057 0.00000 0.00000 -0.00037 -0.00037 -2.17094 D36 2.01593 0.00001 0.00000 -0.00040 -0.00040 2.01553 D37 0.00007 0.00001 0.00000 -0.00032 -0.00032 -0.00025 D38 2.09706 -0.00001 0.00000 -0.00063 -0.00063 2.09643 D39 0.00037 -0.00001 0.00000 -0.00066 -0.00066 -0.00028 D40 -2.01549 0.00000 0.00000 -0.00058 -0.00058 -2.01607 D41 -1.13031 0.00000 0.00000 0.00028 0.00028 -1.13003 D42 1.63699 0.00002 0.00000 0.00109 0.00109 1.63809 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001023 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-9.185907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1397 1.5528 3.2266 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1398 3.2266 1.5528 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6492 121.866 112.736 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8537 121.8231 112.8461 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6771 116.3106 107.7143 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6779 124.8102 124.8075 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4504 119.6785 115.5071 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4443 115.5036 119.6772 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3936 100.0 64.0988 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6308 112.7356 121.8664 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8405 112.8463 121.8225 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0927 111.199 98.0737 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4132 112.3205 108.8577 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.684 107.7145 116.3108 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3901 100.0 64.1046 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4123 112.3193 108.8289 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0767 111.2002 98.0782 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8542 112.8474 121.8231 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6279 112.7347 121.866 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6841 107.7143 116.3106 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6766 124.8075 124.8102 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4411 115.5071 119.6785 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4515 119.6772 115.5036 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8481 121.8225 112.8463 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6372 121.8664 112.7356 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6854 116.3108 107.7145 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3994 64.104 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.074 98.0777 111.2002 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3745 108.83 112.3193 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3837 64.0994 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4141 108.8566 112.3205 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0719 98.0742 111.199 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9974 179.109 -127.1476 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4314 0.1631 53.8979 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4473 -1.0702 -4.835 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9867 179.9839 176.2105 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7413 -114.6778 -95.885 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0239 127.1574 -179.1068 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4693 4.8446 1.0952 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8259 64.3075 83.0289 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4567 -53.8574 -0.1929 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9635 -176.1701 -179.9908 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0137 0.0 0.0019 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1519 119.9064 116.9864 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.349 -119.295 -121.5881 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3877 119.2956 121.5952 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4741 -120.798 -121.4203 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0251 0.0006 0.0052 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.111 -119.9056 -116.9705 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0272 0.0008 0.014 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5263 120.7994 121.4395 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.746 114.686 95.8772 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8107 -64.2685 -83.0686 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4661 -4.8356 -1.0702 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9772 176.2099 179.9839 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0048 -127.1482 179.109 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4481 53.8973 0.1631 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4466 1.0952 4.8446 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0146 -179.1068 127.1574 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9988 -179.9908 -176.1701 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.46 -0.1929 -53.8574 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7252 95.8782 114.686 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8407 -83.0676 -64.2685 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0244 0.0013 0.0015 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1069 -116.9716 -119.9041 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3927 121.5943 119.2971 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3643 -121.589 -119.295 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5044 121.4381 120.7994 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.004 0.004 0.0006 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1527 116.9853 119.9064 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0213 0.0124 0.0008 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.479 -121.4217 -120.798 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7618 -95.884 -114.6778 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.7928 83.0299 64.3075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055426 -0.518263 0.166649 2 6 0 0.092727 0.344532 1.235308 3 6 0 1.188995 0.279741 2.073456 4 6 0 0.986853 -1.635050 3.006776 5 6 0 -0.169749 -2.143072 2.447496 6 6 0 -0.257046 -2.433283 1.099719 7 1 0 -0.950745 -0.481941 -0.425312 8 1 0 -0.794603 0.821006 1.615056 9 1 0 -1.090638 -1.983054 2.981278 10 1 0 0.614461 -2.802297 0.591473 11 1 0 -1.191210 -2.766185 0.687580 12 1 0 0.820795 -0.840620 -0.364707 13 1 0 1.240099 0.923496 2.931546 14 1 0 2.142175 0.007077 1.659767 15 1 0 1.935255 -1.954935 2.616612 16 1 0 0.998488 -1.360767 4.045036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412738 1.381482 0.000000 4 C 3.224884 2.802911 2.139714 0.000000 5 C 2.802737 2.779653 2.802876 1.381524 0.000000 6 C 2.139760 2.803031 3.224856 2.412742 1.381428 7 H 1.073933 2.128274 3.376756 4.106479 3.409154 8 H 2.106634 1.076379 2.106599 3.338066 3.141521 9 H 3.337576 3.141087 3.337830 2.106591 1.076367 10 H 2.417857 3.254115 3.467754 2.708289 2.119996 11 H 2.571872 3.409554 4.106542 3.376698 2.128134 12 H 1.074251 2.120074 2.708397 3.467794 3.253620 13 H 3.376641 2.128118 1.073941 2.572149 3.409665 14 H 2.708290 2.119972 1.074261 2.417806 3.254021 15 H 3.468307 3.254299 2.417788 1.074254 2.120151 16 H 4.106390 3.409256 2.571904 1.073942 2.128125 6 7 8 9 10 6 C 0.000000 7 H 2.571901 0.000000 8 H 3.338403 2.425934 0.000000 9 H 2.106619 3.725288 3.133202 0.000000 10 H 1.074249 2.977881 4.020138 3.047899 0.000000 11 H 1.073939 2.552278 3.726318 2.425791 1.808588 12 H 2.417201 1.808501 3.047945 4.019247 2.192038 13 H 4.106701 4.247769 2.425626 3.725968 4.443972 14 H 3.467748 3.762027 3.047810 4.019714 3.371609 15 H 2.708499 4.444323 4.020086 3.047918 2.561973 16 H 3.376618 4.955387 3.725603 2.425545 3.761992 11 12 13 14 15 11 H 0.000000 12 H 2.977125 0.000000 13 H 4.955844 3.762074 0.000000 14 H 4.443826 2.561861 1.808586 0.000000 15 H 3.762190 3.372237 2.977883 2.192683 0.000000 16 H 4.247645 4.443868 2.552664 2.978007 1.808581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069441 1.206722 0.178200 2 6 0 -1.389904 0.000395 -0.413807 3 6 0 -1.070215 -1.206016 0.178532 4 6 0 1.069499 -1.206743 0.178193 5 6 0 1.389748 -0.000355 -0.413987 6 6 0 1.070318 1.205999 0.178481 7 1 0 -1.275340 2.124315 -0.340415 8 1 0 -1.566990 0.000254 -1.475519 9 1 0 1.566211 -0.000368 -1.475790 10 1 0 1.096713 1.280360 1.249829 11 1 0 1.276937 2.123499 -0.340022 12 1 0 -1.095325 1.281502 1.249533 13 1 0 -1.277231 -2.123454 -0.339928 14 1 0 -1.096563 -1.280359 1.249894 15 1 0 1.096119 -1.281612 1.249504 16 1 0 1.275433 -2.124146 -0.340763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350209 3.7590872 2.3803570 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52286 -0.50442 -0.48524 Alpha occ. eigenvalues -- -0.47660 -0.31355 -0.29213 Alpha virt. eigenvalues -- 0.14557 0.17075 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34070 0.35699 0.37635 0.38687 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43029 0.48099 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63304 0.84104 0.87178 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00489 1.01015 1.07039 Alpha virt. eigenvalues -- 1.08307 1.09477 1.12993 1.16177 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25775 1.31742 1.32583 1.32649 Alpha virt. eigenvalues -- 1.36832 1.37294 1.37350 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46661 1.47393 1.61234 1.78591 Alpha virt. eigenvalues -- 1.84839 1.86671 1.97394 2.11058 2.63471 Alpha virt. eigenvalues -- 2.69582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342218 0.439302 -0.105821 -0.020019 -0.033017 0.081091 2 C 0.439302 5.281985 0.439155 -0.033013 -0.086039 -0.032996 3 C -0.105821 0.439155 5.342158 0.081278 -0.033009 -0.020013 4 C -0.020019 -0.033013 0.081278 5.342201 0.439177 -0.105828 5 C -0.033017 -0.086039 -0.033009 0.439177 5.281960 0.439257 6 C 0.081091 -0.032996 -0.020013 -0.105828 0.439257 5.342280 7 H 0.392455 -0.044205 0.003246 0.000120 0.000417 -0.009496 8 H -0.043480 0.407755 -0.043491 0.000476 -0.000293 0.000474 9 H 0.000475 -0.000291 0.000476 -0.043493 0.407760 -0.043483 10 H -0.016284 -0.000073 0.000333 0.000904 -0.054307 0.395182 11 H -0.009501 0.000416 0.000120 0.003248 -0.044224 0.392455 12 H 0.395178 -0.054296 0.000907 0.000333 -0.000077 -0.016303 13 H 0.003249 -0.044233 0.392460 -0.009499 0.000417 0.000120 14 H 0.000906 -0.054316 0.395172 -0.016288 -0.000076 0.000333 15 H 0.000333 -0.000074 -0.016281 0.395164 -0.054283 0.000906 16 H 0.000120 0.000416 -0.009503 0.392454 -0.044235 0.003249 7 8 9 10 11 12 1 C 0.392455 -0.043480 0.000475 -0.016284 -0.009501 0.395178 2 C -0.044205 0.407755 -0.000291 -0.000073 0.000416 -0.054296 3 C 0.003246 -0.043491 0.000476 0.000333 0.000120 0.000907 4 C 0.000120 0.000476 -0.043493 0.000904 0.003248 0.000333 5 C 0.000417 -0.000293 0.407760 -0.054307 -0.044224 -0.000077 6 C -0.009496 0.000474 -0.043483 0.395182 0.392455 -0.016303 7 H 0.468328 -0.002369 -0.000007 0.000227 -0.000081 -0.023495 8 H -0.002369 0.469810 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469798 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477449 -0.023486 -0.001577 11 H -0.000081 -0.000007 -0.002371 -0.023486 0.468335 0.000227 12 H -0.023495 0.002374 -0.000006 -0.001577 0.000227 0.477455 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000906 0.000333 0.000120 2 C -0.044233 -0.054316 -0.000074 0.000416 3 C 0.392460 0.395172 -0.016281 -0.009503 4 C -0.009499 -0.016288 0.395164 0.392454 5 C 0.000417 -0.000076 -0.054283 -0.044235 6 C 0.000120 0.000333 0.000906 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002372 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468361 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477472 -0.001574 0.000227 15 H 0.000226 -0.001574 0.477437 -0.023487 16 H -0.000081 0.000227 -0.023487 0.468366 Mulliken atomic charges: 1 1 C -0.427204 2 C -0.219495 3 C -0.427187 4 C -0.427216 5 C -0.219427 6 C -0.427228 7 H 0.214953 8 H 0.208725 9 H 0.208736 10 H 0.217621 11 H 0.214962 12 H 0.217637 13 H 0.214939 14 H 0.217617 15 H 0.217622 16 H 0.214945 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010770 3 C 0.005369 4 C 0.005352 5 C -0.010691 6 C 0.005354 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0003 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8247 YY= -35.7154 ZZ= -36.1436 XY= 0.0045 XZ= 0.0017 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9302 YY= 3.1792 ZZ= 2.7509 XY= 0.0045 XZ= 0.0017 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 0.0054 ZZZ= 1.4122 XYY= -0.0006 XXY= -0.0038 XXZ= -2.2424 XZZ= 0.0014 YZZ= -0.0006 YYZ= -1.4204 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1510 YYYY= -307.7724 ZZZZ= -89.1430 XXXY= 0.0311 XXXZ= 0.0120 YYYX= 0.0149 YYYZ= 0.0012 ZZZX= 0.0033 ZZZY= 0.0011 XXYY= -116.4612 XXZZ= -75.9980 YYZZ= -68.2322 XXYZ= -0.0001 YYXZ= 0.0017 ZZXY= 0.0001 N-N= 2.288359718208D+02 E-N=-9.960173890338D+02 KE= 2.312135954382D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,5,B5,4,A4,1,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,1,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,6,A10,5,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,1,A13,2,D12,0 H,4,B15,1,A14,2,D13,0 Variables: B1=1.38144722 B2=1.38148216 B3=3.22488447 B4=1.38152414 B5=1.38142819 B6=1.07393339 B7=1.07637857 B8=1.07636664 B9=1.07424937 B10=1.07393867 B11=1.07425094 B12=1.07394138 B13=1.0742611 B14=1.07425409 B15=1.0739417 A1=121.67790831 A2=60.02258025 A3=60.01560211 A4=121.67656618 A5=101.07399781 A6=117.45042595 A7=117.44105351 A8=118.84814834 A9=119.63715523 A10=91.37449067 A11=119.6308113 A12=118.84045934 A13=93.93310821 A14=140.03943868 D1=42.36843546 D2=120.68682381 D3=42.38417838 D4=-124.36430304 D5=-93.84072001 D6=-116.1725341 D7=34.44662022 D8=-176.01456939 D9=120.15267014 D10=-176.02392938 D11=34.4693334 D12=-118.06163453 D13=19.14540495 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt=(calcfc,q st2,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-0.0554258644,-0.518263155,0.1666490899|C,0.0927269827,0.344532413, 1.2353075728|C,1.1889947054,0.2797409981,2.0734556053|C,0.986852646,-1 .6350504987,3.0067760863|C,-0.1697494907,-2.1430719756,2.4474956276|C, -0.2570464455,-2.433282709,1.0997193758|H,-0.9507445622,-0.4819410724, -0.4253121032|H,-0.7946031556,0.8210059887,1.6150561579|H,-1.090638012 5,-1.9830542615,2.9812781715|H,0.6144614042,-2.8022968461,0.5914730337 |H,-1.1912100014,-2.7661846142,0.6875797993|H,0.8207945929,-0.84061958 29,-0.364706842|H,1.2400992732,0.92349552,2.9315456507|H,2.1421754491, 0.0070774103,1.6597673823|H,1.9352552222,-1.9549349052,2.6166115475|H, 0.9984882035,-1.3607674907,4.0450362783||Version=IA32W-G03RevE.01|Stat e=1-A|HF=-231.6028024|RMSD=5.119e-009|RMSF=2.600e-005|Thermal=0.|Dipol e=0.0530497,-0.0188003,-0.0268854|PG=C01 [X(C6H10)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 9 minutes 17.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 12:20:16 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: //icfs16.cc.ic.ac.uk/lcs08/COMPPHYS/Boat tryagin/1stopt.chk Charge = 0 Multiplicity = 1 C,0,-0.0554258644,-0.518263155,0.1666490899 C,0,0.0927269827,0.344532413,1.2353075728 C,0,1.1889947054,0.2797409981,2.0734556053 C,0,0.986852646,-1.6350504987,3.0067760863 C,0,-0.1697494907,-2.1430719756,2.4474956276 C,0,-0.2570464455,-2.433282709,1.0997193758 H,0,-0.9507445622,-0.4819410724,-0.4253121032 H,0,-0.7946031556,0.8210059887,1.6150561579 H,0,-1.0906380125,-1.9830542615,2.9812781715 H,0,0.6144614042,-2.8022968461,0.5914730337 H,0,-1.1912100014,-2.7661846142,0.6875797993 H,0,0.8207945929,-0.8406195829,-0.364706842 H,0,1.2400992732,0.92349552,2.9315456507 H,0,2.1421754491,0.0070774103,1.6597673823 H,0,1.9352552222,-1.9549349052,2.6166115475 H,0,0.9984882035,-1.3607674907,4.0450362783 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1397 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6492 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8537 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6771 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6779 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4504 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4443 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3936 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6308 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8405 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0927 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.4132 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.684 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3901 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.4123 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0767 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8542 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6279 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6841 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6766 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4411 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4515 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8481 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6372 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6854 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3994 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.074 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3745 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3837 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.4141 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0719 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9974 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4314 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4473 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9867 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7413 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0239 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4693 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8259 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4567 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9635 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0137 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1519 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.349 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3877 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4741 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0251 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.111 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0272 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5263 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.746 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8107 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4661 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9772 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0048 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4481 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4466 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0146 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9988 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.46 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7252 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8407 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0244 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1069 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3927 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3643 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5044 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.004 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1527 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0213 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.479 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7618 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.7928 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055426 -0.518263 0.166649 2 6 0 0.092727 0.344532 1.235308 3 6 0 1.188995 0.279741 2.073456 4 6 0 0.986853 -1.635050 3.006776 5 6 0 -0.169749 -2.143072 2.447496 6 6 0 -0.257046 -2.433283 1.099719 7 1 0 -0.950745 -0.481941 -0.425312 8 1 0 -0.794603 0.821006 1.615056 9 1 0 -1.090638 -1.983054 2.981278 10 1 0 0.614461 -2.802297 0.591473 11 1 0 -1.191210 -2.766185 0.687580 12 1 0 0.820795 -0.840620 -0.364707 13 1 0 1.240099 0.923496 2.931546 14 1 0 2.142175 0.007077 1.659767 15 1 0 1.935255 -1.954935 2.616612 16 1 0 0.998488 -1.360767 4.045036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412738 1.381482 0.000000 4 C 3.224884 2.802911 2.139714 0.000000 5 C 2.802737 2.779653 2.802876 1.381524 0.000000 6 C 2.139760 2.803031 3.224856 2.412742 1.381428 7 H 1.073933 2.128274 3.376756 4.106479 3.409154 8 H 2.106634 1.076379 2.106599 3.338066 3.141521 9 H 3.337576 3.141087 3.337830 2.106591 1.076367 10 H 2.417857 3.254115 3.467754 2.708289 2.119996 11 H 2.571872 3.409554 4.106542 3.376698 2.128134 12 H 1.074251 2.120074 2.708397 3.467794 3.253620 13 H 3.376641 2.128118 1.073941 2.572149 3.409665 14 H 2.708290 2.119972 1.074261 2.417806 3.254021 15 H 3.468307 3.254299 2.417788 1.074254 2.120151 16 H 4.106390 3.409256 2.571904 1.073942 2.128125 6 7 8 9 10 6 C 0.000000 7 H 2.571901 0.000000 8 H 3.338403 2.425934 0.000000 9 H 2.106619 3.725288 3.133202 0.000000 10 H 1.074249 2.977881 4.020138 3.047899 0.000000 11 H 1.073939 2.552278 3.726318 2.425791 1.808588 12 H 2.417201 1.808501 3.047945 4.019247 2.192038 13 H 4.106701 4.247769 2.425626 3.725968 4.443972 14 H 3.467748 3.762027 3.047810 4.019714 3.371609 15 H 2.708499 4.444323 4.020086 3.047918 2.561973 16 H 3.376618 4.955387 3.725603 2.425545 3.761992 11 12 13 14 15 11 H 0.000000 12 H 2.977125 0.000000 13 H 4.955844 3.762074 0.000000 14 H 4.443826 2.561861 1.808586 0.000000 15 H 3.762190 3.372237 2.977883 2.192683 0.000000 16 H 4.247645 4.443868 2.552664 2.978007 1.808581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069441 1.206722 0.178200 2 6 0 -1.389904 0.000395 -0.413807 3 6 0 -1.070215 -1.206016 0.178532 4 6 0 1.069499 -1.206743 0.178193 5 6 0 1.389748 -0.000355 -0.413987 6 6 0 1.070318 1.205999 0.178481 7 1 0 -1.275340 2.124315 -0.340415 8 1 0 -1.566990 0.000254 -1.475519 9 1 0 1.566211 -0.000368 -1.475790 10 1 0 1.096713 1.280360 1.249829 11 1 0 1.276937 2.123499 -0.340022 12 1 0 -1.095325 1.281502 1.249533 13 1 0 -1.277231 -2.123454 -0.339928 14 1 0 -1.096563 -1.280359 1.249894 15 1 0 1.096119 -1.281612 1.249504 16 1 0 1.275433 -2.124146 -0.340763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350209 3.7590872 2.3803570 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8359718208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: //icfs16.cc.ic.ac.uk/lcs08/COMPPHYS/Boat tryagin/1stopt.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602802403 A.U. after 1 cycles Convg = 0.1971D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52286 -0.50442 -0.48524 Alpha occ. eigenvalues -- -0.47660 -0.31355 -0.29213 Alpha virt. eigenvalues -- 0.14557 0.17075 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34070 0.35699 0.37635 0.38687 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43029 0.48099 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63304 0.84104 0.87178 0.96814 Alpha virt. eigenvalues -- 0.96902 0.98633 1.00489 1.01015 1.07039 Alpha virt. eigenvalues -- 1.08307 1.09477 1.12993 1.16177 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25775 1.31742 1.32583 1.32649 Alpha virt. eigenvalues -- 1.36832 1.37294 1.37350 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46661 1.47393 1.61234 1.78591 Alpha virt. eigenvalues -- 1.84839 1.86671 1.97394 2.11058 2.63471 Alpha virt. eigenvalues -- 2.69582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342218 0.439302 -0.105821 -0.020019 -0.033017 0.081091 2 C 0.439302 5.281985 0.439155 -0.033013 -0.086039 -0.032996 3 C -0.105821 0.439155 5.342158 0.081278 -0.033009 -0.020013 4 C -0.020019 -0.033013 0.081278 5.342200 0.439177 -0.105828 5 C -0.033017 -0.086039 -0.033009 0.439177 5.281960 0.439257 6 C 0.081091 -0.032996 -0.020013 -0.105828 0.439257 5.342280 7 H 0.392455 -0.044205 0.003246 0.000120 0.000417 -0.009496 8 H -0.043480 0.407755 -0.043491 0.000476 -0.000293 0.000474 9 H 0.000475 -0.000291 0.000476 -0.043493 0.407760 -0.043483 10 H -0.016284 -0.000073 0.000333 0.000904 -0.054307 0.395182 11 H -0.009501 0.000416 0.000120 0.003248 -0.044224 0.392455 12 H 0.395178 -0.054296 0.000907 0.000333 -0.000077 -0.016303 13 H 0.003249 -0.044233 0.392460 -0.009499 0.000417 0.000120 14 H 0.000906 -0.054316 0.395172 -0.016288 -0.000076 0.000333 15 H 0.000333 -0.000074 -0.016281 0.395164 -0.054283 0.000906 16 H 0.000120 0.000416 -0.009503 0.392454 -0.044235 0.003249 7 8 9 10 11 12 1 C 0.392455 -0.043480 0.000475 -0.016284 -0.009501 0.395178 2 C -0.044205 0.407755 -0.000291 -0.000073 0.000416 -0.054296 3 C 0.003246 -0.043491 0.000476 0.000333 0.000120 0.000907 4 C 0.000120 0.000476 -0.043493 0.000904 0.003248 0.000333 5 C 0.000417 -0.000293 0.407760 -0.054307 -0.044224 -0.000077 6 C -0.009496 0.000474 -0.043483 0.395182 0.392455 -0.016303 7 H 0.468328 -0.002369 -0.000007 0.000227 -0.000081 -0.023495 8 H -0.002369 0.469810 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469798 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477449 -0.023486 -0.001577 11 H -0.000081 -0.000007 -0.002371 -0.023486 0.468335 0.000227 12 H -0.023495 0.002374 -0.000006 -0.001577 0.000227 0.477455 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000906 0.000333 0.000120 2 C -0.044233 -0.054316 -0.000074 0.000416 3 C 0.392460 0.395172 -0.016281 -0.009503 4 C -0.009499 -0.016288 0.395164 0.392454 5 C 0.000417 -0.000076 -0.054283 -0.044235 6 C 0.000120 0.000333 0.000906 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002372 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468361 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477472 -0.001574 0.000227 15 H 0.000226 -0.001574 0.477437 -0.023487 16 H -0.000081 0.000227 -0.023487 0.468366 Mulliken atomic charges: 1 1 C -0.427204 2 C -0.219495 3 C -0.427187 4 C -0.427215 5 C -0.219427 6 C -0.427228 7 H 0.214953 8 H 0.208725 9 H 0.208736 10 H 0.217621 11 H 0.214962 12 H 0.217637 13 H 0.214939 14 H 0.217617 15 H 0.217622 16 H 0.214945 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010770 3 C 0.005369 4 C 0.005352 5 C -0.010691 6 C 0.005354 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064315 2 C -0.169039 3 C 0.064619 4 C 0.064398 5 C -0.169021 6 C 0.064484 7 H 0.004963 8 H 0.022903 9 H 0.022913 10 H 0.003681 11 H 0.004956 12 H 0.003717 13 H 0.004887 14 H 0.003635 15 H 0.003684 16 H 0.004905 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072994 2 C -0.146136 3 C 0.073141 4 C 0.072987 5 C -0.146107 6 C 0.073121 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0003 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8247 YY= -35.7154 ZZ= -36.1436 XY= 0.0045 XZ= 0.0017 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9302 YY= 3.1792 ZZ= 2.7509 XY= 0.0045 XZ= 0.0017 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 0.0054 ZZZ= 1.4122 XYY= -0.0006 XXY= -0.0038 XXZ= -2.2424 XZZ= 0.0014 YZZ= -0.0006 YYZ= -1.4204 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1510 YYYY= -307.7724 ZZZZ= -89.1430 XXXY= 0.0311 XXXZ= 0.0120 YYYX= 0.0149 YYYZ= 0.0012 ZZZX= 0.0033 ZZZY= 0.0011 XXYY= -116.4612 XXZZ= -75.9980 YYZZ= -68.2322 XXYZ= -0.0001 YYXZ= 0.0017 ZZXY= 0.0001 N-N= 2.288359718208D+02 E-N=-9.960173891328D+02 KE= 2.312135954747D+02 Exact polarizability: 63.738 0.005 74.229 0.004 0.003 50.337 Approx polarizability: 59.561 0.006 74.147 0.004 0.004 47.600 Full mass-weighted force constant matrix: Low frequencies --- -840.0280 -2.7618 -0.0006 -0.0005 -0.0004 1.5623 Low frequencies --- 2.9683 155.2927 382.0436 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2539533 1.1595036 0.3271956 Diagonal vibrational hyperpolarizability: 0.0100097 -0.0200513 -0.5095193 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0280 155.2927 382.0436 Red. masses -- 8.4557 2.2247 5.3911 Frc consts -- 3.5155 0.0316 0.4636 IR Inten -- 1.6376 0.0000 0.0611 Raman Activ -- 27.0016 0.1933 41.9268 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3145 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.28 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.28 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.07 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2834 441.9225 459.2845 Red. masses -- 4.5466 2.1415 2.1534 Frc consts -- 0.4186 0.2464 0.2676 IR Inten -- 0.0000 12.2637 0.0096 Raman Activ -- 21.0678 18.1516 1.7769 Depolar (P) -- 0.7500 0.7500 0.1201 Depolar (U) -- 0.8571 0.8571 0.2144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.04 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.11 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.15 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.46 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.17 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.18 0.19 -0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.12 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.17 0.22 -0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.03 0.02 -0.15 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 0.17 -0.22 -0.06 15 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 -0.18 -0.18 -0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.03 0.02 -0.12 7 8 9 A A A Frequencies -- 459.7933 494.2252 858.5024 Red. masses -- 1.7186 1.8144 1.4369 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.7329 0.0409 0.1252 Raman Activ -- 0.6590 8.1945 5.1433 Depolar (P) -- 0.7444 0.1999 0.7296 Depolar (U) -- 0.8534 0.3331 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.03 -0.05 0.09 -0.02 0.00 0.04 -0.01 2 6 -0.03 0.00 -0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.02 0.08 0.03 -0.05 -0.08 -0.02 0.00 -0.03 -0.01 4 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.02 0.00 0.13 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 0.05 0.08 -0.02 0.00 0.04 -0.01 7 1 -0.04 0.04 0.27 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 -0.15 0.00 -0.09 0.32 0.00 0.04 -0.23 0.00 0.07 9 1 -0.11 0.00 0.11 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 0.08 0.37 -0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 0.38 0.03 0.12 12 1 0.10 -0.35 0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 -0.04 -0.04 0.27 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 0.10 0.35 0.05 -0.12 -0.32 -0.04 0.21 0.08 -0.01 15 1 0.08 -0.37 -0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.5017 872.0879 886.0676 Red. masses -- 1.2604 1.4579 1.0882 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.9255 71.9711 7.4203 Raman Activ -- 1.1331 6.2436 0.6260 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.13 0.02 0.02 -0.18 -0.18 -0.02 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2991 1085.3180 1105.7951 Red. masses -- 1.2297 1.0422 1.8288 Frc consts -- 0.6977 0.7233 1.3175 IR Inten -- 0.0000 0.0000 2.6561 Raman Activ -- 0.7806 3.8353 7.1876 Depolar (P) -- 0.7500 0.7500 0.0463 Depolar (U) -- 0.8571 0.8571 0.0884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3555 1131.1259 1160.7926 Red. masses -- 1.0766 1.9134 1.2594 Frc consts -- 0.7948 1.4424 0.9998 IR Inten -- 0.2040 26.4580 0.1532 Raman Activ -- 0.0001 0.1144 19.2438 Depolar (P) -- 0.6932 0.7500 0.3213 Depolar (U) -- 0.8188 0.8571 0.4863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.6212 1188.2422 1198.2963 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9724 1.0138 1.0460 IR Inten -- 31.5433 0.0001 0.0000 Raman Activ -- 2.9766 5.4047 6.9457 Depolar (P) -- 0.7500 0.1484 0.7500 Depolar (U) -- 0.8571 0.2585 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.02 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5914 1396.5584 1403.1147 Red. masses -- 1.2707 1.4488 2.0927 Frc consts -- 1.1117 1.6649 2.4275 IR Inten -- 20.3444 3.5507 2.1018 Raman Activ -- 3.2428 7.0464 2.6225 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.09 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6702 1423.5865 1583.0159 Red. masses -- 1.8755 1.3470 1.3352 Frc consts -- 2.2208 1.6083 1.9714 IR Inten -- 0.1063 0.0000 10.4078 Raman Activ -- 9.9350 8.8337 0.0172 Depolar (P) -- 0.0499 0.7500 0.7497 Depolar (U) -- 0.0951 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7728 1671.4561 1687.0743 Red. masses -- 1.1983 1.2690 1.4702 Frc consts -- 1.8069 2.0888 2.4654 IR Inten -- 0.0000 0.5788 1.0189 Raman Activ -- 9.3203 3.5450 21.9591 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.05 0.01 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.01 0.09 -0.04 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.05 0.01 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.01 -0.13 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.06 -0.20 0.03 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.01 -0.13 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.06 -0.20 0.03 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.05 -0.13 0.37 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.11 -0.43 -0.07 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.11 -0.43 -0.07 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.05 -0.13 0.37 31 32 33 A A A Frequencies -- 1687.1866 1747.5198 3301.9857 Red. masses -- 1.2658 2.8535 1.0708 Frc consts -- 2.1229 5.1342 6.8789 IR Inten -- 7.5043 0.0000 0.3677 Raman Activ -- 12.0121 22.1122 20.5608 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.00 2 6 0.02 0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.03 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.03 -0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 -0.01 0.17 0.40 0.01 0.00 -0.20 0.04 -0.21 0.13 8 1 0.00 -0.08 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.08 0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.09 0.41 -0.07 0.01 0.30 -0.08 0.00 0.01 0.18 11 1 0.01 0.17 0.40 0.01 0.00 0.20 0.04 0.21 -0.12 12 1 -0.09 0.41 -0.07 0.01 -0.30 0.08 0.00 -0.01 -0.18 13 1 0.03 -0.12 0.23 -0.01 0.00 0.20 0.05 0.23 0.13 14 1 -0.03 -0.20 -0.04 -0.02 -0.30 -0.07 0.00 0.01 -0.20 15 1 0.03 -0.20 -0.04 -0.01 0.30 0.08 0.00 -0.01 0.20 16 1 -0.03 -0.12 0.23 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.7896 3307.2946 3308.9110 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8060 6.9701 6.9380 IR Inten -- 0.0018 27.4628 31.1114 Raman Activ -- 26.9984 77.5361 2.2385 Depolar (P) -- 0.7500 0.7018 0.7498 Depolar (U) -- 0.8571 0.8248 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.03 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 -0.01 0.11 0.00 0.65 0.07 0.00 0.40 9 1 0.00 0.00 0.02 -0.11 0.00 0.64 0.07 0.00 -0.43 10 1 0.00 0.02 0.40 0.00 0.00 0.07 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.16 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 0.34 16 1 -0.05 0.25 0.15 0.03 -0.16 -0.09 0.03 -0.16 -0.10 37 38 39 A A A Frequencies -- 3317.4269 3324.5634 3379.7085 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8453 6.9316 7.5041 IR Inten -- 30.9418 1.1097 0.0001 Raman Activ -- 0.2823 361.9384 23.5195 Depolar (P) -- 0.6980 0.0786 0.7500 Depolar (U) -- 0.8221 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 4 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 7 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 11 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 13 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 14 1 0.00 -0.02 0.37 0.00 -0.02 0.36 0.00 -0.03 0.31 15 1 0.00 -0.02 0.37 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8125 3396.7480 3403.5763 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5727 7.6026 IR Inten -- 1.5829 12.5689 40.1183 Raman Activ -- 36.0689 92.0606 97.8014 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.95654 480.10091 758.18091 X 1.00000 0.00017 0.00001 Y -0.00017 1.00000 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18041 0.11424 Rotational constants (GHZ): 4.53502 3.75909 2.38036 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.5 (Joules/Mol) 95.30271 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.43 549.67 568.72 635.83 660.81 (Kelvin) 661.54 711.08 1235.19 1245.26 1254.74 1274.85 1411.87 1561.53 1590.99 1610.50 1627.44 1670.12 1672.75 1709.61 1724.08 1753.28 2009.33 2018.77 2039.71 2048.22 2277.60 2301.71 2404.85 2427.32 2427.48 2514.29 4750.82 4751.97 4758.45 4760.78 4773.03 4783.30 4862.64 4868.55 4887.16 4896.98 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257329D-56 -56.589512 -130.302166 Total V=0 0.185258D+14 13.267778 30.550187 Vib (Bot) 0.646211D-69 -69.189626 -159.315001 Vib (Bot) 1 0.130369D+01 0.115176 0.265202 Vib (Bot) 2 0.472582D+00 -0.325523 -0.749544 Vib (Bot) 3 0.452459D+00 -0.344421 -0.793058 Vib (Bot) 4 0.390581D+00 -0.408289 -0.940121 Vib (Bot) 5 0.370552D+00 -0.431151 -0.992762 Vib (Bot) 6 0.369986D+00 -0.431815 -0.994290 Vib (Bot) 7 0.334248D+00 -0.475932 -1.095873 Vib (V=0) 0.465225D+01 0.667663 1.537352 Vib (V=0) 1 0.189629D+01 0.277904 0.639898 Vib (V=0) 2 0.118799D+01 0.074814 0.172265 Vib (V=0) 3 0.117433D+01 0.069790 0.160697 Vib (V=0) 4 0.113447D+01 0.054793 0.126166 Vib (V=0) 5 0.112234D+01 0.050125 0.115417 Vib (V=0) 6 0.112200D+01 0.049995 0.115117 Vib (V=0) 7 0.110143D+01 0.041958 0.096612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136244D+06 5.134317 11.822202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032247 0.000016084 -0.000037275 2 6 -0.000053531 -0.000066706 0.000013201 3 6 0.000025643 0.000017831 -0.000022745 4 6 -0.000022598 0.000004406 0.000013569 5 6 0.000042128 0.000080012 -0.000019869 6 6 -0.000030542 -0.000059498 0.000043552 7 1 -0.000010936 0.000011950 0.000014722 8 1 0.000004208 0.000018244 -0.000021578 9 1 -0.000006983 -0.000037195 0.000006121 10 1 -0.000000092 0.000009178 -0.000009060 11 1 -0.000000273 0.000010090 -0.000007336 12 1 0.000007256 0.000020513 -0.000001082 13 1 0.000002140 -0.000022657 0.000015739 14 1 0.000003379 -0.000013281 0.000019857 15 1 -0.000002721 0.000003697 -0.000005492 16 1 0.000010676 0.000007331 -0.000002324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080012 RMS 0.000026005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033978 RMS 0.000010806 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07804 0.00294 0.00917 0.01564 0.01654 Eigenvalues --- 0.01702 0.03080 0.03117 0.03762 0.03993 Eigenvalues --- 0.04923 0.04998 0.05486 0.05885 0.06445 Eigenvalues --- 0.06456 0.06622 0.06646 0.06914 0.07539 Eigenvalues --- 0.08521 0.08743 0.10157 0.13077 0.13194 Eigenvalues --- 0.14242 0.16305 0.22105 0.38560 0.38611 Eigenvalues --- 0.38963 0.39086 0.39273 0.39608 0.39766 Eigenvalues --- 0.39802 0.39880 0.40183 0.40263 0.48015 Eigenvalues --- 0.48500 0.577711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.14997 0.00161 0.00367 -0.15001 0.00000 R6 R7 R8 R9 R10 1 0.55531 -0.00162 -0.00367 -0.15003 -0.00367 R11 R12 R13 R14 R15 1 -0.00162 0.14995 0.00000 0.00366 0.00162 R16 A1 A2 A3 A4 1 -0.55511 -0.04025 -0.04816 -0.01236 0.00001 A5 A6 A7 A8 A9 1 -0.01820 0.01819 -0.09565 0.04032 0.04821 A10 A11 A12 A13 A14 1 -0.00086 -0.10165 0.01242 -0.09563 -0.10166 A15 A16 A17 A18 A19 1 -0.00088 0.04822 0.04027 0.01239 0.00000 A20 A21 A22 A23 A24 1 0.01821 -0.01822 -0.04817 -0.04027 -0.01238 A25 A26 A27 A28 A29 1 0.09557 0.00082 0.10177 0.09567 0.10156 A30 D1 D2 D3 D4 1 0.00088 0.09735 0.09363 -0.11377 -0.11749 D5 D6 D7 D8 D9 1 0.04821 0.09731 -0.11372 0.04451 0.09360 D10 D11 D12 D13 D14 1 -0.11742 -0.00004 0.00480 -0.00583 0.00578 D15 D16 D17 D18 D19 1 0.01061 -0.00002 -0.00485 -0.00002 -0.01065 D20 D21 D22 D23 D24 1 -0.04829 -0.04456 0.11367 0.11741 -0.09741 D25 D26 D27 D28 D29 1 -0.09367 0.11363 -0.09741 0.11733 -0.09371 D30 D31 D32 D33 D34 1 0.04830 0.04458 0.00000 0.00482 -0.00580 D35 D36 D37 D38 D39 1 0.00580 0.01063 0.00001 -0.00484 -0.00002 D40 D41 D42 1 -0.01063 -0.04825 -0.04455 Angle between quadratic step and forces= 56.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028216 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00002 0.00000 0.00000 0.00000 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61062 0.00003 0.00000 -0.00007 -0.00007 2.61055 R5 2.03406 0.00000 0.00000 -0.00002 -0.00002 2.03404 R6 4.04347 -0.00003 0.00000 0.00051 0.00051 4.04398 R7 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03003 R9 2.61070 -0.00002 0.00000 -0.00015 -0.00015 2.61055 R10 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61052 0.00000 0.00000 0.00003 0.00003 2.61055 R13 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04356 0.00003 0.00000 0.00042 0.00042 4.04398 A1 2.08827 -0.00001 0.00000 -0.00017 -0.00017 2.08810 A2 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A3 2.00149 0.00001 0.00000 0.00016 0.00016 2.00165 A4 2.12368 0.00001 0.00000 0.00011 0.00011 2.12379 A5 2.04990 -0.00001 0.00000 0.00000 0.00000 2.04989 A6 2.04979 0.00000 0.00000 0.00010 0.00010 2.04989 A7 1.80456 0.00000 0.00000 -0.00014 -0.00014 1.80442 A8 2.08795 0.00001 0.00000 0.00015 0.00015 2.08810 A9 2.07416 0.00001 0.00000 0.00023 0.00023 2.07439 A10 1.76440 -0.00002 0.00000 -0.00034 -0.00034 1.76406 A11 1.59546 -0.00001 0.00000 -0.00034 -0.00034 1.59512 A12 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A13 1.80450 0.00000 0.00000 -0.00008 -0.00008 1.80442 A14 1.59544 -0.00001 0.00000 -0.00032 -0.00032 1.59512 A15 1.76412 0.00000 0.00000 -0.00006 -0.00006 1.76406 A16 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A17 2.08790 0.00001 0.00000 0.00020 0.00020 2.08810 A18 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A19 2.12366 0.00002 0.00000 0.00013 0.00013 2.12379 A20 2.04973 0.00000 0.00000 0.00016 0.00016 2.04989 A21 2.04991 -0.00002 0.00000 -0.00002 -0.00002 2.04989 A22 2.07429 0.00000 0.00000 0.00009 0.00009 2.07439 A23 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A24 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A25 1.80466 -0.00002 0.00000 -0.00024 -0.00024 1.80442 A26 1.76407 0.00001 0.00000 -0.00001 -0.00001 1.76406 A27 1.59479 0.00002 0.00000 0.00034 0.00034 1.59512 A28 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A29 1.59548 -0.00001 0.00000 -0.00035 -0.00035 1.59512 A30 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 D1 3.07173 0.00000 0.00000 0.00021 0.00021 3.07194 D2 0.30424 -0.00001 0.00000 -0.00045 -0.00045 0.30379 D3 -0.60122 0.00000 0.00000 0.00022 0.00022 -0.60100 D4 2.91447 -0.00002 0.00000 -0.00043 -0.00043 2.91404 D5 -1.12995 -0.00002 0.00000 -0.00020 -0.00020 -1.13015 D6 -3.07220 0.00001 0.00000 0.00025 0.00025 -3.07194 D7 0.60160 -0.00002 0.00000 -0.00061 -0.00061 0.60100 D8 1.63757 0.00000 0.00000 0.00044 0.00044 1.63801 D9 -0.30468 0.00002 0.00000 0.00089 0.00089 -0.30379 D10 -2.91406 -0.00001 0.00000 0.00003 0.00003 -2.91403 D11 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D12 2.09705 0.00000 0.00000 -0.00036 -0.00036 2.09669 D13 -2.17030 0.00000 0.00000 -0.00040 -0.00040 -2.17070 D14 2.17098 0.00001 0.00000 -0.00028 -0.00028 2.17070 D15 -2.01540 0.00000 0.00000 -0.00039 -0.00039 -2.01580 D16 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D17 -2.09633 0.00000 0.00000 -0.00036 -0.00036 -2.09669 D18 0.00047 -0.00001 0.00000 -0.00047 -0.00047 0.00000 D19 2.01631 -0.00001 0.00000 -0.00052 -0.00052 2.01580 D20 1.13003 0.00000 0.00000 0.00012 0.00012 1.13015 D21 -1.63731 -0.00001 0.00000 -0.00070 -0.00070 -1.63801 D22 -0.60155 0.00001 0.00000 0.00055 0.00055 -0.60100 D23 2.91430 0.00000 0.00000 -0.00027 -0.00027 2.91404 D24 3.07186 0.00000 0.00000 0.00008 0.00008 3.07194 D25 0.30453 -0.00001 0.00000 -0.00074 -0.00074 0.30379 D26 0.60121 -0.00001 0.00000 -0.00021 -0.00021 0.60100 D27 -3.07203 0.00000 0.00000 0.00009 0.00009 -3.07194 D28 -2.91468 0.00000 0.00000 0.00064 0.00064 -2.91404 D29 -0.30473 0.00002 0.00000 0.00094 0.00094 -0.30379 D30 1.12967 0.00000 0.00000 0.00048 0.00048 1.13015 D31 -1.63783 -0.00001 0.00000 -0.00018 -0.00018 -1.63801 D32 0.00043 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D33 -2.09626 -0.00001 0.00000 -0.00043 -0.00043 -2.09669 D34 2.17106 0.00000 0.00000 -0.00036 -0.00036 2.17070 D35 -2.17057 0.00000 0.00000 -0.00013 -0.00013 -2.17070 D36 2.01593 0.00001 0.00000 -0.00013 -0.00013 2.01580 D37 0.00007 0.00001 0.00000 -0.00007 -0.00007 0.00000 D38 2.09706 -0.00001 0.00000 -0.00037 -0.00037 2.09669 D39 0.00037 -0.00001 0.00000 -0.00037 -0.00037 0.00000 D40 -2.01549 0.00000 0.00000 -0.00031 -0.00031 -2.01580 D41 -1.13031 0.00000 0.00000 0.00016 0.00016 -1.13015 D42 1.63699 0.00002 0.00000 0.00101 0.00101 1.63801 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-8.785794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1397 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1398 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6492 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8537 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6771 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4504 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4443 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3936 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6308 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8405 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0927 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4132 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.684 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3901 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4123 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0767 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8542 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6279 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6841 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6766 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4411 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4515 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8481 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6372 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6854 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3994 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.074 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3745 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3837 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4141 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0719 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9974 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4314 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4473 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9867 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7413 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0239 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4693 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8259 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4567 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9635 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0137 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1519 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.349 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3877 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4741 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0251 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.111 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0272 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5263 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.746 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8107 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4661 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9772 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0048 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4481 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4466 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0146 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9988 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.46 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7252 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8407 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0244 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1069 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3927 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3643 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5044 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.004 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1527 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0213 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.479 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7618 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.7928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.0554258644,-0.518263155,0.1666490899|C,0.0927269827,0.34453241 3,1.2353075728|C,1.1889947054,0.2797409981,2.0734556053|C,0.986852646, -1.6350504987,3.0067760863|C,-0.1697494907,-2.1430719756,2.4474956276| C,-0.2570464455,-2.433282709,1.0997193758|H,-0.9507445622,-0.481941072 4,-0.4253121032|H,-0.7946031556,0.8210059887,1.6150561579|H,-1.0906380 125,-1.9830542615,2.9812781715|H,0.6144614042,-2.8022968461,0.59147303 37|H,-1.1912100014,-2.7661846142,0.6875797993|H,0.8207945929,-0.840619 5829,-0.364706842|H,1.2400992732,0.92349552,2.9315456507|H,2.142175449 1,0.0070774103,1.6597673823|H,1.9352552222,-1.9549349052,2.6166115475| 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Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 12:21:00 2011.