Entering Link 1 = C:\G03W\l1.exe PID= 3820. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 17-Mar-2011 ****************************************** %chk=Boat TS Optimisation 2 (Should Succeed).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 1 B7 2 A6 7 D5 0 H 2 B8 1 A7 7 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.31614 B2 1.5089 B3 1.5528 B4 1.5089 B5 1.31614 B6 1.07338 B7 1.07464 B8 1.07693 B9 1.08476 B10 1.08557 B11 1.08476 B12 1.08557 B13 1.07693 B14 1.07464 B15 1.07338 A1 124.81016 A2 100. A3 100. A4 124.81016 A5 121.86603 A6 121.82309 A7 119.67854 A8 115.54842 A9 115.31781 A10 109.40977 A11 108.34269 A12 115.50364 A13 121.82309 A14 121.86603 D1 -114.67889 D2 0. D3 114.67889 D4 179.10897 D5 179.82079 D6 0.16314 D7 2.59899 D8 129.41322 D9 121.76551 D10 -121.06032 D11 -64.30635 D12 1.07025 D13 -179.10897 ------------------- 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 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 1 A10 2 D9 0 H 4 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 14 D12 0 H 1 B15 15 A14 14 D13 0 Variables: B1 1.5089 B2 1.31614 B3 3.35953 B4 1.31614 B5 1.5089 B6 1.08476 B7 1.08557 B8 1.07693 B9 1.07464 B10 1.07338 B11 1.07338 B12 1.07464 B13 2.64991 B14 2.20622 B15 2.19288 A1 124.81016 A2 59.60136 A3 31.78586 A4 124.81016 A5 112.84634 A6 112.73548 A7 115.50364 A8 121.82309 A9 121.86603 A10 136.07694 A11 100.2351 A12 49.29649 A13 112.20832 A14 46.95656 D1 94.87133 D2 88.62023 D3 51.74101 D4 -4.84469 D5 -127.15732 D6 -64.30635 D7 1.07025 D8 -179.10897 D9 11.96093 D10 -134.83931 D11 140.52838 D12 -51.0551 D13 -63.13415 Iteration 1 RMS(Cart)= 0.10550725 RMS(Int)= 0.55250356 Iteration 2 RMS(Cart)= 0.07333931 RMS(Int)= 0.49679609 Iteration 3 RMS(Cart)= 0.06109148 RMS(Int)= 0.45085975 Iteration 4 RMS(Cart)= 0.05833313 RMS(Int)= 0.41041011 Iteration 5 RMS(Cart)= 0.05484590 RMS(Int)= 0.37501440 Iteration 6 RMS(Cart)= 0.05378946 RMS(Int)= 0.34508038 Iteration 7 RMS(Cart)= 0.04696875 RMS(Int)= 0.32163343 Iteration 8 RMS(Cart)= 0.04686433 RMS(Int)= 0.30218753 Iteration 9 RMS(Cart)= 0.05014889 RMS(Int)= 0.28235164 Iteration 10 RMS(Cart)= 0.03863643 RMS(Int)= 0.26922423 Iteration 11 RMS(Cart)= 0.03634664 RMS(Int)= 0.26006328 Iteration 12 RMS(Cart)= 0.03431625 RMS(Int)= 0.25385452 Iteration 13 RMS(Cart)= 0.02324710 RMS(Int)= 0.25057270 Iteration 14 RMS(Cart)= 0.01474998 RMS(Int)= 0.24817860 Iteration 15 RMS(Cart)= 0.01117752 RMS(Int)= 0.24662808 Iteration 16 RMS(Cart)= 0.00864034 RMS(Int)= 0.24565915 Iteration 17 RMS(Cart)= 0.00670129 RMS(Int)= 0.24506019 Iteration 18 RMS(Cart)= 0.00519547 RMS(Int)= 0.24469157 Iteration 19 RMS(Cart)= 0.00402392 RMS(Int)= 0.24446507 Iteration 20 RMS(Cart)= 0.00311334 RMS(Int)= 0.24432581 Iteration 21 RMS(Cart)= 0.00240674 RMS(Int)= 0.24423995 Iteration 22 RMS(Cart)= 0.00185924 RMS(Int)= 0.24418678 Iteration 23 RMS(Cart)= 0.00143555 RMS(Int)= 0.24415362 Iteration 24 RMS(Cart)= 0.00110799 RMS(Int)= 0.24413276 Iteration 25 RMS(Cart)= 0.00085492 RMS(Int)= 0.24411949 Iteration 26 RMS(Cart)= 0.00065952 RMS(Int)= 0.24411095 Iteration 27 RMS(Cart)= 0.00050870 RMS(Int)= 0.24410537 Iteration 28 RMS(Cart)= 0.00039232 RMS(Int)= 0.24410167 Iteration 29 RMS(Cart)= 0.00030255 RMS(Int)= 0.24409917 Iteration 30 RMS(Cart)= 0.00023330 RMS(Int)= 0.24409746 Iteration 31 RMS(Cart)= 0.00017989 RMS(Int)= 0.24409626 Iteration 32 RMS(Cart)= 0.00013871 RMS(Int)= 0.24409541 Iteration 33 RMS(Cart)= 0.00010695 RMS(Int)= 0.24409480 Iteration 34 RMS(Cart)= 0.00008246 RMS(Int)= 0.24409436 Iteration 35 RMS(Cart)= 0.00006358 RMS(Int)= 0.24409403 Iteration 36 RMS(Cart)= 0.00004902 RMS(Int)= 0.24409379 Iteration 37 RMS(Cart)= 0.00003779 RMS(Int)= 0.24409361 Iteration 38 RMS(Cart)= 0.00002914 RMS(Int)= 0.24409347 Iteration 39 RMS(Cart)= 0.00002247 RMS(Int)= 0.24409336 Iteration 40 RMS(Cart)= 0.00001732 RMS(Int)= 0.24409328 Iteration 41 RMS(Cart)= 0.00001335 RMS(Int)= 0.24409322 Iteration 42 RMS(Cart)= 0.00001030 RMS(Int)= 0.24409318 Iteration 43 RMS(Cart)= 0.00000794 RMS(Int)= 0.24409314 Iteration 44 RMS(Cart)= 0.00000612 RMS(Int)= 0.24409312 Iteration 45 RMS(Cart)= 0.00000472 RMS(Int)= 0.24409309 Iteration 46 RMS(Cart)= 0.00000364 RMS(Int)= 0.24409308 Iteration 47 RMS(Cart)= 0.00000280 RMS(Int)= 0.24409307 Iteration 48 RMS(Cart)= 0.00000216 RMS(Int)= 0.24409306 Iteration 49 RMS(Cart)= 0.00000167 RMS(Int)= 0.24409305 Iteration 50 RMS(Cart)= 0.00000129 RMS(Int)= 0.24409304 Iteration 51 RMS(Cart)= 0.00000099 RMS(Int)= 0.24409304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.412 1.3161 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0791 1.0734 1.0848 calculate D2E/DX2 analyti! ! R3 R(1,8) 1.0801 1.0746 1.0856 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4141 1.5089 1.3161 calculate D2E/DX2 analyti! ! R5 R(2,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.3895 1.5528 3.2264 calculate D2E/DX2 analyti! ! R7 R(3,10) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R8 R(3,11) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.411 1.5089 1.3161 calculate D2E/DX2 analyti! ! R10 R(4,12) 1.0791 1.0848 1.0734 calculate D2E/DX2 analyti! ! R11 R(4,13) 1.0801 1.0856 1.0746 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.413 1.3161 1.5089 calculate D2E/DX2 analyti! ! R13 R(5,14) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,15) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R15 R(6,16) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.3898 3.2264 1.5528 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 171.3969 121.866 112.8463 calculate D2E/DX2 analyti! ! A2 A(2,1,8) 117.9125 121.8231 112.7355 calculate D2E/DX2 analyti! ! A3 A(7,1,8) 54.2027 116.3106 107.7145 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 125.983 124.8102 124.8102 calculate D2E/DX2 analyti! ! A5 A(1,2,9) 116.9968 119.6785 115.5036 calculate D2E/DX2 analyti! ! A6 A(3,2,9) 116.9924 115.5036 119.6785 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 78.2156 100.0 64.1043 calculate D2E/DX2 analyti! ! A8 A(2,3,10) 121.1483 115.5484 121.8231 calculate D2E/DX2 analyti! ! A9 A(2,3,11) 121.7157 115.3178 121.866 calculate D2E/DX2 analyti! ! A10 A(4,3,10) 109.6767 109.4098 108.8313 calculate D2E/DX2 analyti! ! A11 A(4,3,11) 104.5205 108.3427 98.0762 calculate D2E/DX2 analyti! ! A12 A(10,3,11) 112.5102 107.7145 116.3106 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 85.8057 100.0 64.1043 calculate D2E/DX2 analyti! ! A14 A(3,4,12) 102.0884 109.4098 98.0762 calculate D2E/DX2 analyti! ! A15 A(3,4,13) 154.8193 108.3427 108.8313 calculate D2E/DX2 analyti! ! A16 A(5,4,12) 171.5773 115.5484 121.866 calculate D2E/DX2 analyti! ! A17 A(5,4,13) 119.3318 115.3178 121.8231 calculate D2E/DX2 analyti! ! A18 A(12,4,13) 52.9035 107.7145 116.3106 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 126.4052 124.8102 124.8102 calculate D2E/DX2 analyti! ! A20 A(4,5,14) 116.7747 115.5036 119.6785 calculate D2E/DX2 analyti! ! A21 A(6,5,14) 116.7924 119.6785 115.5036 calculate D2E/DX2 analyti! ! A22 A(5,6,15) 120.369 121.8231 112.8463 calculate D2E/DX2 analyti! ! A23 A(5,6,16) 120.8106 121.866 112.7355 calculate D2E/DX2 analyti! ! A24 A(15,6,16) 113.0059 116.3106 107.7145 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 85.5954 64.1043 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 102.393 98.0762 112.3215 calculate D2E/DX2 analyti! ! A27 A(6,1,8) 156.4737 108.8313 111.1982 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 78.4056 64.1043 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,15) 110.4938 108.8313 112.3215 calculate D2E/DX2 analyti! ! A30 A(1,6,16) 105.8197 98.0762 111.1982 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -92.9488 179.109 -4.8447 calculate D2E/DX2 analyti! ! D2 D(7,1,2,9) 89.0357 0.1631 176.1701 calculate D2E/DX2 analyti! ! D3 D(8,1,2,3) -70.3795 -1.0702 -127.1573 calculate D2E/DX2 analyti! ! D4 D(8,1,2,9) 111.6051 179.9839 53.8574 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -103.8853 -114.6789 -95.8799 calculate D2E/DX2 analyti! ! D6 D(1,2,3,10) 2.1251 2.599 1.0702 calculate D2E/DX2 analyti! ! D7 D(1,2,3,11) 156.2014 129.4132 -179.109 calculate D2E/DX2 analyti! ! D8 D(9,2,3,4) 74.1302 64.3064 83.0659 calculate D2E/DX2 analyti! ! D9 D(9,2,3,10) -179.8594 -178.4158 -179.9839 calculate D2E/DX2 analyti! ! D10 D(9,2,3,11) -25.7831 -51.6015 -0.1631 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) -0.2009 0.0 0.0 calculate D2E/DX2 analyti! ! D12 D(2,3,4,12) -177.2317 121.7655 -121.591 calculate D2E/DX2 analyti! ! D13 D(2,3,4,13) 176.612 -121.0603 116.9836 calculate D2E/DX2 analyti! ! D14 D(10,3,4,5) -119.3154 -121.7655 -116.9836 calculate D2E/DX2 analyti! ! D15 D(10,3,4,12) 63.6538 0.0 121.4254 calculate D2E/DX2 analyti! ! D16 D(10,3,4,13) 57.4975 117.1742 0.0 calculate D2E/DX2 analyti! ! D17 D(11,3,4,5) 119.846 121.0603 121.591 calculate D2E/DX2 analyti! ! D18 D(11,3,4,12) -57.1847 -117.1742 0.0 calculate D2E/DX2 analyti! ! D19 D(11,3,4,13) -63.3411 0.0 -121.4254 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 108.2062 114.6789 95.8799 calculate D2E/DX2 analyti! ! D21 D(3,4,5,14) -69.8111 -64.3064 -83.0659 calculate D2E/DX2 analyti! ! D22 D(12,4,5,6) -92.0245 -2.599 179.109 calculate D2E/DX2 analyti! ! D23 D(12,4,5,14) 89.9582 178.4158 0.1631 calculate D2E/DX2 analyti! ! D24 D(13,4,5,6) -70.2389 -129.4132 -1.0702 calculate D2E/DX2 analyti! ! D25 D(13,4,5,14) 111.7437 51.6015 179.9839 calculate D2E/DX2 analyti! ! D26 D(4,5,6,15) 3.6321 1.0702 4.8447 calculate D2E/DX2 analyti! ! D27 D(4,5,6,16) 154.8993 -179.109 127.1573 calculate D2E/DX2 analyti! ! D28 D(14,5,6,15) -178.3509 -179.9839 -176.1701 calculate D2E/DX2 analyti! ! D29 D(14,5,6,16) -27.0837 -0.1631 -53.8574 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 108.6429 95.8799 114.6789 calculate D2E/DX2 analyti! ! D31 D(6,1,2,9) -69.3725 -83.0659 -64.3064 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) -0.4839 0.0 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,15) -118.7966 -116.9836 -119.9061 calculate D2E/DX2 analyti! ! D34 D(2,1,6,16) 118.5497 121.591 119.295 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -177.2529 -121.591 119.9061 calculate D2E/DX2 analyti! ! D36 D(7,1,6,15) 64.4343 121.4254 0.0 calculate D2E/DX2 analyti! ! D37 D(7,1,6,16) -58.2194 0.0 -120.7989 calculate D2E/DX2 analyti! ! D38 D(8,1,6,5) 177.3516 116.9836 -119.295 calculate D2E/DX2 analyti! ! D39 D(8,1,6,15) 59.0388 0.0 120.7989 calculate D2E/DX2 analyti! ! D40 D(8,1,6,16) -63.6149 -121.4254 0.0 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -103.4665 -95.8799 -114.6789 calculate D2E/DX2 analyti! ! D42 D(14,5,6,1) 74.5506 83.0659 64.3064 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 -0.037085 -0.488387 0.111632 2 6 0 0.088134 0.010771 1.426465 3 6 0 1.281796 0.467419 2.031624 4 6 0 1.006649 -1.675905 3.051391 5 6 0 -0.163740 -1.782151 2.270494 6 6 0 -0.349435 -2.619321 1.147454 7 1 0 -0.169601 -0.717715 -0.934427 8 1 0 0.065754 0.209679 -0.706145 9 1 0 -0.801044 0.016317 2.034016 10 1 0 2.211675 0.492549 1.483490 11 1 0 1.269517 1.163315 2.856756 12 1 0 1.836950 -1.706843 3.739894 13 1 0 1.293136 -2.498562 3.689979 14 1 0 -0.985918 -1.140436 2.538848 15 1 0 0.427223 -3.304935 0.843327 16 1 0 -1.336996 -2.945267 0.858061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411957 0.000000 3 C 2.517812 1.414063 0.000000 4 C 3.337928 2.515737 2.389450 0.000000 5 C 2.520029 1.997597 2.684623 1.410993 0.000000 6 C 2.389846 2.680801 3.601477 2.520709 1.412995 7 H 1.079070 2.484135 3.508355 4.264791 3.377066 8 H 1.080108 2.141983 3.006754 4.308108 3.588932 9 H 2.129300 1.076934 2.131132 2.677018 1.922645 10 H 2.810898 2.178254 1.079703 2.934722 3.381750 11 H 3.459918 2.183978 1.079475 2.857999 3.327717 12 H 4.261563 3.370535 2.820248 1.079070 2.483459 13 H 4.314493 3.587796 3.398134 1.080108 2.156541 14 H 2.686415 1.927760 2.825774 2.125971 1.076934 15 H 2.946846 3.383627 4.046356 2.804464 2.169081 16 H 2.878052 3.330501 4.458895 3.451760 2.173553 6 7 8 9 10 6 C 0.000000 7 H 2.825362 0.000000 8 H 3.407558 0.983648 0.000000 9 H 2.817185 3.122367 2.880488 0.000000 10 H 4.044247 3.602990 3.078879 3.099412 0.000000 11 H 4.455452 4.470168 3.879786 2.505939 1.795397 12 H 3.511928 5.182074 5.155333 3.583059 3.173185 13 H 3.029365 5.166831 5.307254 3.667754 3.828714 14 H 2.127954 3.592868 3.668624 1.275582 3.742328 15 H 1.079703 3.195358 3.857983 3.735919 4.244403 16 H 1.079475 3.088335 3.790532 3.231268 4.980242 11 12 13 14 15 11 H 0.000000 12 H 3.056095 0.000000 13 H 3.755551 0.961792 0.000000 14 H 3.239649 3.119601 2.892005 0.000000 15 H 4.972787 3.596015 3.082769 3.091409 0.000000 16 H 5.260147 4.462352 3.890616 2.491127 1.800568 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 -0.737469 -1.498538 -0.196139 2 6 0 -0.964713 -0.251743 0.426344 3 6 0 -1.572904 0.876497 -0.170944 4 6 0 0.734376 1.497363 -0.192249 5 6 0 0.968998 0.249399 0.422924 6 6 0 1.570961 -0.880411 -0.175177 7 1 0 -0.706690 -2.494844 -0.609439 8 1 0 -1.594190 -2.120690 -0.409650 9 1 0 -0.615967 -0.140203 1.439123 10 1 0 -1.948511 0.838476 -1.182493 11 1 0 -2.053575 1.641429 0.419905 12 1 0 0.696505 2.493634 -0.605046 13 1 0 1.571933 2.138698 -0.424239 14 1 0 0.628986 0.137648 1.438646 15 1 0 1.956504 -0.824600 -1.182153 16 1 0 2.069515 -1.624950 0.426796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3286878 3.8223561 2.2952574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4149871835 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. Restarting incremental Fock formation. SCF Done: E(RHF) = -230.961135988 A.U. after 21 cycles Convg = 0.5956D-08 -V/T = 1.9995 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. 48 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 115.51 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 -- -11.18908 -11.18651 -11.17679 -11.17148 -11.14945 Alpha occ. eigenvalues -- -11.14617 -1.10237 -1.01725 -0.95071 -0.92820 Alpha occ. eigenvalues -- -0.84092 -0.77417 -0.68502 -0.64045 -0.58234 Alpha occ. eigenvalues -- -0.57987 -0.53518 -0.50620 -0.48203 -0.38144 Alpha occ. eigenvalues -- -0.30002 -0.25530 -0.20304 Alpha virt. eigenvalues -- 0.01543 0.11459 0.25384 0.25708 0.26326 Alpha virt. eigenvalues -- 0.28352 0.32965 0.33369 0.34146 0.36375 Alpha virt. eigenvalues -- 0.39997 0.40423 0.49939 0.53186 0.54858 Alpha virt. eigenvalues -- 0.61051 0.63735 0.91777 0.93460 0.95276 Alpha virt. eigenvalues -- 0.98239 1.02091 1.04388 1.04763 1.05573 Alpha virt. eigenvalues -- 1.07515 1.08063 1.10988 1.15822 1.25885 Alpha virt. eigenvalues -- 1.28072 1.30422 1.30512 1.33096 1.33707 Alpha virt. eigenvalues -- 1.34474 1.36049 1.36754 1.37466 1.39862 Alpha virt. eigenvalues -- 1.40287 1.45812 1.46491 1.59242 1.65173 Alpha virt. eigenvalues -- 1.67398 1.83636 2.04736 2.14933 2.37131 Alpha virt. eigenvalues -- 2.96452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.695472 0.433543 -0.115652 -0.021027 -0.050395 0.015875 2 C 0.433543 5.675779 0.485437 -0.051395 -0.419917 -0.052764 3 C -0.115652 0.485437 5.292886 0.022323 -0.051190 -0.005093 4 C -0.021027 -0.051395 0.022323 5.714982 0.430086 -0.114563 5 C -0.050395 -0.419917 -0.051190 0.430086 5.664197 0.492875 6 C 0.015875 -0.052764 -0.005093 -0.114563 0.492875 5.300028 7 H 0.379704 0.002594 0.001887 -0.000097 -0.004622 -0.003581 8 H 0.248404 -0.061474 -0.005677 0.000087 0.005289 0.002233 9 H -0.057698 0.438743 -0.064472 0.000274 -0.053568 0.009052 10 H 0.007226 -0.047004 0.376118 -0.004692 0.000907 0.000320 11 H 0.003750 -0.042868 0.371023 -0.004837 0.001020 0.000017 12 H -0.000119 -0.004693 -0.002393 0.377068 0.001708 0.001935 13 H 0.000114 0.005171 0.001544 0.243454 -0.057488 -0.005752 14 H 0.000840 -0.054596 0.009367 -0.059993 0.438593 -0.066184 15 H -0.004404 0.000888 0.000326 0.007527 -0.048572 0.376196 16 H -0.004384 0.001150 0.000017 0.003846 -0.044971 0.372116 7 8 9 10 11 12 1 C 0.379704 0.248404 -0.057698 0.007226 0.003750 -0.000119 2 C 0.002594 -0.061474 0.438743 -0.047004 -0.042868 -0.004693 3 C 0.001887 -0.005677 -0.064472 0.376118 0.371023 -0.002393 4 C -0.000097 0.000087 0.000274 -0.004692 -0.004837 0.377068 5 C -0.004622 0.005289 -0.053568 0.000907 0.001020 0.001708 6 C -0.003581 0.002233 0.009052 0.000320 0.000017 0.001935 7 H 0.485029 -0.154571 -0.000720 0.000011 -0.000035 0.000000 8 H -0.154571 0.771626 0.004010 0.000620 0.000209 0.000000 9 H -0.000720 0.004010 0.512212 0.002647 0.000895 -0.000146 10 H 0.000011 0.000620 0.002647 0.479668 -0.025889 0.000102 11 H -0.000035 0.000209 0.000895 -0.025889 0.485619 -0.000698 12 H 0.000000 0.000000 -0.000146 0.000102 -0.000698 0.488584 13 H 0.000000 0.000001 0.000042 -0.000089 0.000177 -0.154060 14 H -0.000106 -0.000013 -0.053529 -0.000260 -0.000298 -0.000745 15 H 0.000115 -0.000091 -0.000259 -0.000036 -0.000001 0.000006 16 H -0.000611 0.000151 -0.000281 -0.000001 0.000000 -0.000037 13 14 15 16 1 C 0.000114 0.000840 -0.004404 -0.004384 2 C 0.005171 -0.054596 0.000888 0.001150 3 C 0.001544 0.009367 0.000326 0.000017 4 C 0.243454 -0.059993 0.007527 0.003846 5 C -0.057488 0.438593 -0.048572 -0.044971 6 C -0.005752 -0.066184 0.376196 0.372116 7 H 0.000000 -0.000106 0.000115 -0.000611 8 H 0.000001 -0.000013 -0.000091 0.000151 9 H 0.000042 -0.053529 -0.000259 -0.000281 10 H -0.000089 -0.000260 -0.000036 -0.000001 11 H 0.000177 -0.000298 -0.000001 0.000000 12 H -0.154060 -0.000745 0.000006 -0.000037 13 H 0.772130 0.003926 0.000605 0.000209 14 H 0.003926 0.522133 0.002828 0.000779 15 H 0.000605 0.002828 0.483364 -0.025670 16 H 0.000209 0.000779 -0.025670 0.488898 Mulliken atomic charges: 1 1 C -0.531248 2 C -0.308595 3 C -0.316451 4 C -0.543040 5 C -0.303951 6 C -0.322712 7 H 0.295004 8 H 0.189196 9 H 0.262796 10 H 0.210351 11 H 0.211918 12 H 0.293488 13 H 0.190018 14 H 0.257258 15 H 0.207178 16 H 0.208788 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.047048 2 C -0.045799 3 C 0.105818 4 C -0.059534 5 C -0.046693 6 C 0.093255 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 0.029742 2 C -0.377543 3 C 0.199685 4 C -0.002826 5 C -0.342372 6 C 0.182642 7 H 0.249083 8 H 0.097796 9 H -0.103950 10 H -0.079680 11 H -0.012757 12 H 0.265604 13 H 0.098804 14 H -0.103469 15 H -0.078819 16 H -0.021943 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.376621 2 C -0.481492 3 C 0.107248 4 C 0.361583 5 C -0.445841 6 C 0.081881 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.5657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1028 Y= 0.0582 Z= -0.6509 Tot= 0.6616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9969 YY= -31.5667 ZZ= -39.0269 XY= 1.7378 XZ= 0.0319 YZ= -0.1347 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1334 YY= 5.2968 ZZ= -2.1634 XY= 1.7378 XZ= 0.0319 YZ= -0.1347 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2044 YYY= 0.6844 ZZZ= 2.3772 XYY= -0.1991 XXY= 0.1555 XXZ= -4.0597 XZZ= -0.0838 YZZ= 0.0181 YYZ= -13.4343 XYZ= -5.0273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.1385 YYYY= -276.6500 ZZZZ= -86.2490 XXXY= -16.5757 XXXZ= 0.1992 YYYX= 42.3847 YYYZ= -0.7369 ZZZX= 0.0844 ZZZY= -0.1673 XXYY= -100.2894 XXZZ= -80.6296 YYZZ= -72.8091 XXYZ= -0.1793 YYXZ= -0.0095 ZZXY= -3.2541 N-N= 2.274149871835D+02 E-N=-9.922644474045D+02 KE= 2.310801677866D+02 Exact polarizability: 154.679 33.676 147.981 -0.059 0.224 43.865 Approx polarizability: 98.840 10.203 139.033 -0.179 0.283 42.851 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008869832 0.033193388 -0.000678129 2 6 0.017986276 0.103505828 -0.045585670 3 6 -0.026801450 0.023009566 -0.054332167 4 6 -0.018826267 -0.014931970 0.013063243 5 6 -0.018254137 -0.106798808 0.041771395 6 6 0.015968148 -0.020816899 0.067273000 7 1 -0.072301125 -0.084169758 0.013669794 8 1 0.095188611 0.077037988 0.010962330 9 1 0.025652516 0.044749377 -0.018913301 10 1 -0.005207891 -0.005840250 -0.003878124 11 1 -0.004886999 -0.020730472 0.010334354 12 1 0.005100175 0.110309956 0.022074870 13 1 -0.009372307 -0.111956705 -0.053549109 14 1 -0.000498313 -0.054920553 0.006547967 15 1 0.003458916 0.006664832 0.002395660 16 1 0.001663679 0.021694480 -0.011156112 ------------------------------------------------------------------- Cartesian Forces: Max 0.111956705 RMS 0.045894385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097663203 RMS 0.034116732 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 --- -0.02138 -0.08455 -0.06765 -0.05840 -0.04714 Eigenvalues --- -0.03976 -0.34780 -0.00887 0.00305 0.01934 Eigenvalues --- 0.01991 0.02048 0.02372 0.03023 0.03642 Eigenvalues --- 0.04260 0.04401 0.05322 0.06032 0.06095 Eigenvalues --- 0.07849 0.09005 0.11117 0.11624 0.13021 Eigenvalues --- 0.14539 0.15501 0.25340 0.31385 0.31889 Eigenvalues --- 0.32497 0.33634 0.34792 0.38099 0.38172 Eigenvalues --- 0.38583 0.38676 0.39890 0.40353 0.40700 Eigenvalues --- 0.46055 0.677441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.05687 -0.00194 -0.00186 0.00000 0.00000 R6 R7 R8 R9 R10 1 -0.25408 0.00172 0.00207 0.05753 0.00194 R11 R12 R13 R14 R15 1 0.00186 -0.00054 0.00000 -0.00172 -0.00207 R16 A1 A2 A3 A4 1 0.25403 -0.00019 0.03035 -0.00386 0.04649 A5 A6 A7 A8 A9 1 -0.01592 -0.03070 0.03730 0.01041 -0.02300 A10 A11 A12 A13 A14 1 0.02215 0.00586 -0.01538 0.05968 -0.04394 A15 A16 A17 A18 A19 1 -0.02417 -0.00025 -0.02799 0.00192 -0.04608 A20 A21 A22 A23 A24 1 0.01574 0.03046 -0.00681 0.02745 0.01499 A25 A26 A27 A28 A29 1 -0.05808 0.04138 0.02296 -0.03963 -0.02511 A30 D1 D2 D3 D4 1 -0.00927 -0.29815 -0.29282 0.12677 0.13210 D5 D6 D7 D8 D9 1 -0.05148 -0.00480 -0.08283 -0.05654 -0.00987 D10 D11 D12 D13 D14 1 -0.08790 -0.05533 -0.09779 0.22373 -0.07645 D15 D16 D17 D18 D19 1 -0.11891 0.20261 -0.07306 -0.11552 0.20600 D20 D21 D22 D23 D24 1 0.00180 -0.00324 0.30064 0.29559 -0.13326 D25 D26 D27 D28 D29 1 -0.13831 0.00068 0.08702 0.00547 0.09180 D30 D31 D32 D33 D34 1 0.00041 0.00574 0.05518 0.07410 0.07618 D35 D36 D37 D38 D39 1 0.09835 0.11727 0.11935 -0.22609 -0.20717 D40 D41 D42 1 -0.20509 0.05136 0.05614 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05687 -0.05687 0.00032 -0.02138 2 R2 0.00194 -0.00194 -0.00565 -0.08455 3 R3 0.00186 -0.00186 0.02658 -0.06765 4 R4 0.00000 0.00000 0.00158 -0.05840 5 R5 0.00000 0.00000 0.00748 -0.04714 6 R6 0.25408 -0.25408 0.00023 -0.03976 7 R7 -0.00172 0.00172 0.00131 -0.34780 8 R8 -0.00207 0.00207 -0.01375 -0.00887 9 R9 -0.05753 0.05753 -0.00044 0.00305 10 R10 -0.00194 0.00194 0.03097 0.01934 11 R11 -0.00186 0.00186 -0.00081 0.01991 12 R12 0.00054 -0.00054 0.00781 0.02048 13 R13 0.00000 0.00000 0.00168 0.02372 14 R14 0.00172 -0.00172 -0.01540 0.03023 15 R15 0.00207 -0.00207 0.00032 0.03642 16 R16 -0.25403 0.25403 0.03576 0.04260 17 A1 0.00019 -0.00019 -0.01493 0.04401 18 A2 -0.03035 0.03035 0.00002 0.05322 19 A3 0.00386 -0.00386 0.00188 0.06032 20 A4 -0.04649 0.04649 0.00328 0.06095 21 A5 0.01592 -0.01592 0.03465 0.07849 22 A6 0.03070 -0.03070 0.00234 0.09005 23 A7 -0.03730 0.03730 -0.00118 0.11117 24 A8 -0.01041 0.01041 0.04433 0.11624 25 A9 0.02300 -0.02300 -0.00566 0.13021 26 A10 -0.02215 0.02215 -0.00184 0.14539 27 A11 -0.00586 0.00586 -0.01704 0.15501 28 A12 0.01538 -0.01538 -0.00035 0.25340 29 A13 -0.05968 0.05968 0.02694 0.31385 30 A14 0.04394 -0.04394 0.00190 0.31889 31 A15 0.02417 -0.02417 -0.01000 0.32497 32 A16 0.00025 -0.00025 0.00070 0.33634 33 A17 0.02799 -0.02799 0.02928 0.34792 34 A18 -0.00192 0.00192 -0.00032 0.38099 35 A19 0.04608 -0.04608 -0.00194 0.38172 36 A20 -0.01574 0.01574 -0.00054 0.38583 37 A21 -0.03046 0.03046 -0.00382 0.38676 38 A22 0.00681 -0.00681 0.00806 0.39890 39 A23 -0.02745 0.02745 0.02829 0.40353 40 A24 -0.01499 0.01499 0.01798 0.40700 41 A25 0.05808 -0.05808 -0.03656 0.46055 42 A26 -0.04138 0.04138 -0.11880 0.67744 43 A27 -0.02296 0.02296 0.000001000.00000 44 A28 0.03963 -0.03963 0.000001000.00000 45 A29 0.02511 -0.02511 0.000001000.00000 46 A30 0.00927 -0.00927 0.000001000.00000 47 D1 0.29815 -0.29815 0.000001000.00000 48 D2 0.29282 -0.29282 0.000001000.00000 49 D3 -0.12677 0.12677 0.000001000.00000 50 D4 -0.13210 0.13210 0.000001000.00000 51 D5 0.05148 -0.05148 0.000001000.00000 52 D6 0.00480 -0.00480 0.000001000.00000 53 D7 0.08283 -0.08283 0.000001000.00000 54 D8 0.05654 -0.05654 0.000001000.00000 55 D9 0.00987 -0.00987 0.000001000.00000 56 D10 0.08790 -0.08790 0.000001000.00000 57 D11 0.05533 -0.05533 0.000001000.00000 58 D12 0.09779 -0.09779 0.000001000.00000 59 D13 -0.22373 0.22373 0.000001000.00000 60 D14 0.07645 -0.07645 0.000001000.00000 61 D15 0.11891 -0.11891 0.000001000.00000 62 D16 -0.20261 0.20261 0.000001000.00000 63 D17 0.07306 -0.07306 0.000001000.00000 64 D18 0.11552 -0.11552 0.000001000.00000 65 D19 -0.20600 0.20600 0.000001000.00000 66 D20 -0.00180 0.00180 0.000001000.00000 67 D21 0.00324 -0.00324 0.000001000.00000 68 D22 -0.30064 0.30064 0.000001000.00000 69 D23 -0.29559 0.29559 0.000001000.00000 70 D24 0.13326 -0.13326 0.000001000.00000 71 D25 0.13831 -0.13831 0.000001000.00000 72 D26 -0.00068 0.00068 0.000001000.00000 73 D27 -0.08702 0.08702 0.000001000.00000 74 D28 -0.00547 0.00547 0.000001000.00000 75 D29 -0.09180 0.09180 0.000001000.00000 76 D30 -0.00041 0.00041 0.000001000.00000 77 D31 -0.00574 0.00574 0.000001000.00000 78 D32 -0.05518 0.05518 0.000001000.00000 79 D33 -0.07410 0.07410 0.000001000.00000 80 D34 -0.07618 0.07618 0.000001000.00000 81 D35 -0.09835 0.09835 0.000001000.00000 82 D36 -0.11727 0.11727 0.000001000.00000 83 D37 -0.11935 0.11935 0.000001000.00000 84 D38 0.22609 -0.22609 0.000001000.00000 85 D39 0.20717 -0.20717 0.000001000.00000 86 D40 0.20509 -0.20509 0.000001000.00000 87 D41 -0.05136 0.05136 0.000001000.00000 88 D42 -0.05614 0.05614 0.000001000.00000 RFO step: Lambda0=4.682913128D-06 Lambda=-9.65091168D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.04565329 RMS(Int)= 0.00597533 Iteration 2 RMS(Cart)= 0.00350755 RMS(Int)= 0.00102140 Iteration 3 RMS(Cart)= 0.00030094 RMS(Int)= 0.00098602 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00098602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66821 -0.03030 0.00000 0.01228 0.01159 2.67980 R2 2.03915 0.01352 0.00000 -0.00308 -0.00308 2.03606 R3 2.04111 0.05055 0.00000 0.00296 0.00296 2.04406 R4 2.67219 -0.08198 0.00000 -0.03625 -0.03544 2.63675 R5 2.03511 -0.03162 0.00000 0.00246 0.00246 2.03757 R6 4.51541 0.09513 0.00000 0.04710 0.04705 4.56246 R7 2.04034 -0.00265 0.00000 -0.00057 -0.00057 2.03977 R8 2.03991 -0.00541 0.00000 -0.00097 -0.00097 2.03894 R9 2.66639 -0.02751 0.00000 0.01381 0.01306 2.67945 R10 2.03915 0.01485 0.00000 -0.00373 -0.00373 2.03541 R11 2.04111 0.05113 0.00000 0.00289 0.00289 2.04400 R12 2.67017 -0.08293 0.00000 -0.03758 -0.03684 2.63334 R13 2.03511 -0.03071 0.00000 0.00297 0.00297 2.03808 R14 2.04034 -0.00242 0.00000 -0.00064 -0.00064 2.03971 R15 2.03991 -0.00508 0.00000 -0.00102 -0.00102 2.03889 R16 4.51616 0.09766 0.00000 0.04800 0.04799 4.56415 A1 2.99144 0.01942 0.00000 0.07844 0.07941 3.07085 A2 2.05796 -0.05908 0.00000 0.00145 0.00219 2.06015 A3 0.94602 0.07604 0.00000 0.06888 0.06994 1.01596 A4 2.19882 0.03324 0.00000 -0.00938 -0.00920 2.18962 A5 2.04198 -0.00073 0.00000 0.04487 0.04474 2.08672 A6 2.04190 -0.03303 0.00000 -0.03562 -0.03569 2.00622 A7 1.36512 0.01539 0.00000 -0.02779 -0.02653 1.33859 A8 2.11444 -0.00946 0.00000 0.01647 0.01691 2.13134 A9 2.12434 0.00243 0.00000 -0.00850 -0.00983 2.11451 A10 1.91422 -0.03116 0.00000 0.01875 0.01780 1.93202 A11 1.82423 0.00782 0.00000 -0.01830 -0.01836 1.80586 A12 1.96367 0.00960 0.00000 0.00363 0.00387 1.96754 A13 1.49759 0.04153 0.00000 0.02924 0.02719 1.52478 A14 1.78178 -0.05850 0.00000 -0.09599 -0.09622 1.68556 A15 2.70211 0.01703 0.00000 -0.02989 -0.02983 2.67228 A16 2.99459 0.01968 0.00000 0.07392 0.07487 3.06946 A17 2.08273 -0.05968 0.00000 -0.00141 -0.00085 2.08188 A18 0.92334 0.07707 0.00000 0.06849 0.06941 0.99275 A19 2.20619 0.03325 0.00000 -0.01077 -0.01046 2.19573 A20 2.03810 -0.00088 0.00000 0.04486 0.04467 2.08277 A21 2.03841 -0.03288 0.00000 -0.03424 -0.03437 2.00404 A22 2.10084 -0.00858 0.00000 0.01775 0.01818 2.11902 A23 2.10854 0.00297 0.00000 -0.00727 -0.00866 2.09988 A24 1.97232 0.00926 0.00000 0.00355 0.00375 1.97607 A25 1.49392 0.04104 0.00000 0.02823 0.02615 1.52007 A26 1.78710 -0.05751 0.00000 -0.09811 -0.09861 1.68849 A27 2.73098 0.01735 0.00000 -0.03096 -0.03091 2.70007 A28 1.36844 0.01486 0.00000 -0.02702 -0.02578 1.34265 A29 1.92848 -0.03233 0.00000 0.01579 0.01489 1.94337 A30 1.84690 0.00847 0.00000 -0.01846 -0.01847 1.82844 D1 -1.62226 -0.01823 0.00000 0.03145 0.03170 -1.59056 D2 1.55397 0.00096 0.00000 0.03699 0.03728 1.59125 D3 -1.22835 -0.02655 0.00000 0.01668 0.01798 -1.21037 D4 1.94788 -0.00736 0.00000 0.02222 0.02356 1.97144 D5 -1.81314 0.04881 0.00000 -0.01109 -0.01007 -1.82321 D6 0.03709 0.02154 0.00000 -0.00569 -0.00535 0.03174 D7 2.72623 0.03074 0.00000 0.02604 0.02580 2.75203 D8 1.29382 0.03019 0.00000 -0.01521 -0.01401 1.27980 D9 -3.13914 0.00293 0.00000 -0.00981 -0.00929 3.13476 D10 -0.45000 0.01212 0.00000 0.02192 0.02186 -0.42814 D11 -0.00351 0.01275 0.00000 0.05223 0.05120 0.04770 D12 -3.09328 0.00141 0.00000 0.01878 0.02129 -3.07199 D13 3.08246 -0.03059 0.00000 -0.02200 -0.02125 3.06121 D14 -2.08245 0.01705 0.00000 0.04362 0.04190 -2.04055 D15 1.11097 0.00571 0.00000 0.01017 0.01199 1.12296 D16 1.00352 -0.02629 0.00000 -0.03061 -0.03055 0.97297 D17 2.09171 0.01730 0.00000 0.04012 0.03885 2.13056 D18 -0.99806 0.00596 0.00000 0.00667 0.00894 -0.98912 D19 -1.10551 -0.02603 0.00000 -0.03411 -0.03360 -1.13911 D20 1.88856 -0.04490 0.00000 -0.01914 -0.01917 1.86938 D21 -1.21843 -0.02588 0.00000 -0.01309 -0.01306 -1.23149 D22 -1.60613 -0.01793 0.00000 0.02694 0.02715 -1.57898 D23 1.57007 0.00109 0.00000 0.03299 0.03327 1.60333 D24 -1.22590 -0.02567 0.00000 0.01875 0.01997 -1.20593 D25 1.95030 -0.00665 0.00000 0.02480 0.02608 1.97638 D26 0.06339 0.02095 0.00000 -0.00665 -0.00633 0.05706 D27 2.70350 0.03193 0.00000 0.02673 0.02652 2.73003 D28 -3.11281 0.00249 0.00000 -0.01133 -0.01083 -3.12364 D29 -0.47270 0.01347 0.00000 0.02206 0.02203 -0.45067 D30 1.89618 -0.04416 0.00000 -0.01779 -0.01787 1.87831 D31 -1.21078 -0.02497 0.00000 -0.01225 -0.01230 -1.22307 D32 -0.00845 0.01251 0.00000 0.05395 0.05278 0.04434 D33 -2.07339 0.01598 0.00000 0.04398 0.04206 -2.03133 D34 2.06908 0.01806 0.00000 0.04213 0.04065 2.10973 D35 -3.09365 0.00085 0.00000 0.01645 0.01927 -3.07437 D36 1.12459 0.00432 0.00000 0.00647 0.00855 1.13314 D37 -1.01612 0.00641 0.00000 0.00462 0.00714 -1.00898 D38 3.09537 -0.02919 0.00000 -0.01969 -0.01891 3.07646 D39 1.03042 -0.02572 0.00000 -0.02967 -0.02963 1.00079 D40 -1.11029 -0.02363 0.00000 -0.03152 -0.03104 -1.14133 D41 -1.80583 0.04998 0.00000 -0.00950 -0.00849 -1.81432 D42 1.30115 0.03152 0.00000 -0.01417 -0.01299 1.28816 Item Value Threshold Converged? Maximum Force 0.097663 0.000450 NO RMS Force 0.034117 0.000300 NO Maximum Displacement 0.165461 0.001800 NO RMS Displacement 0.049008 0.001200 NO Predicted change in Energy=-4.980738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053807 -0.464872 0.141419 2 6 0 0.105707 0.039671 1.457082 3 6 0 1.306855 0.477739 2.015849 4 6 0 0.965481 -1.676480 3.051168 5 6 0 -0.195367 -1.805756 2.247319 6 6 0 -0.333185 -2.644713 1.143234 7 1 0 -0.190078 -0.777013 -0.880770 8 1 0 0.054670 0.225239 -0.684410 9 1 0 -0.742881 0.070285 2.121574 10 1 0 2.229542 0.489931 1.455848 11 1 0 1.317601 1.159544 2.852022 12 1 0 1.818960 -1.634824 3.706890 13 1 0 1.263976 -2.499984 3.685737 14 1 0 -1.055511 -1.190357 2.458525 15 1 0 0.456561 -3.317812 0.846129 16 1 0 -1.311512 -2.970070 0.825242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.500681 1.395307 0.000000 4 C 3.312639 2.495095 2.414349 0.000000 5 C 2.500564 2.029956 2.743100 1.417905 0.000000 6 C 2.415242 2.738073 3.633304 2.502843 1.393502 7 H 1.077438 2.493995 3.493653 4.195771 3.292913 8 H 1.081672 2.150122 2.987159 4.289598 3.575261 9 H 2.163846 1.078235 2.092514 2.614160 1.958345 10 H 2.802330 2.171039 1.079399 2.972580 3.431733 11 H 3.444829 2.160708 1.078961 2.864730 3.383451 12 H 4.193879 3.286457 2.754049 1.077094 2.493407 13 H 4.294231 3.571882 3.414264 1.081636 2.163488 14 H 2.626541 1.965778 2.925624 2.161470 1.078505 15 H 2.982677 3.430605 4.061706 2.795562 2.162095 16 H 2.885386 3.386188 4.490075 3.436978 2.150281 6 7 8 9 10 6 C 0.000000 7 H 2.757784 0.000000 8 H 3.424520 1.050223 0.000000 9 H 2.914827 3.168213 2.921240 0.000000 10 H 4.060947 3.594369 3.062814 3.074832 0.000000 11 H 4.485245 4.467335 3.869659 2.442462 1.797031 12 H 3.496275 5.081210 5.084886 3.461740 3.122555 13 H 3.006026 5.092729 5.290316 3.616678 3.852832 14 H 2.089712 3.474293 3.621388 1.341824 3.823650 15 H 1.079366 3.139424 3.880371 3.813741 4.244305 16 H 1.078934 2.996262 3.788865 3.353741 4.990825 11 12 13 14 15 11 H 0.000000 12 H 2.964903 0.000000 13 H 3.753678 1.028084 0.000000 14 H 3.362816 3.165209 2.932779 0.000000 15 H 4.981135 3.587831 3.063353 3.067938 0.000000 16 H 5.298469 4.459443 3.877699 2.429100 1.802066 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 -0.544330 -1.565886 -0.165386 2 6 0 -0.952142 -0.345311 0.430316 3 6 0 -1.695117 0.654013 -0.199143 4 6 0 0.540891 1.563948 -0.162203 5 6 0 0.957330 0.343624 0.427579 6 6 0 1.693235 -0.657455 -0.203398 7 1 0 -0.298998 -2.524373 -0.591986 8 1 0 -1.305097 -2.301458 -0.389402 9 1 0 -0.652529 -0.120669 1.441433 10 1 0 -2.049130 0.552940 -1.213816 11 1 0 -2.266681 1.368549 0.372619 12 1 0 0.290994 2.522464 -0.585205 13 1 0 1.281606 2.313314 -0.406597 14 1 0 0.667325 0.121149 1.442258 15 1 0 2.052216 -0.539347 -1.214444 16 1 0 2.281099 -1.350170 0.378547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4205948 3.7250246 2.2866052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2054329294 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) = -231.010638833 A.U. after 19 cycles Convg = 0.4507D-08 -V/T = 1.9996 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005079165 0.043937095 -0.016023341 2 6 0.014875914 0.087357874 -0.038042480 3 6 -0.019317376 0.026759648 -0.051391410 4 6 -0.011934595 -0.030634609 0.023431235 5 6 -0.015952860 -0.089569584 0.035453180 6 6 0.014612429 -0.027230826 0.060382518 7 1 -0.071593497 -0.084203140 0.022399876 8 1 0.088403664 0.072696511 0.013967768 9 1 0.022701961 0.035351520 -0.014763307 10 1 -0.005215957 -0.005195208 -0.003983979 11 1 -0.003761652 -0.020667550 0.010815964 12 1 -0.001343595 0.112918402 0.016581517 13 1 -0.011972863 -0.104273608 -0.052702441 14 1 0.000534561 -0.044687587 0.003383641 15 1 0.003237245 0.006214191 0.002681047 16 1 0.001805785 0.021226871 -0.012189786 ------------------------------------------------------------------- Cartesian Forces: Max 0.112918402 RMS 0.043089320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089209007 RMS 0.031094371 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 --- -0.02176 -0.08139 -0.06417 -0.05789 -0.04446 Eigenvalues --- -0.03983 -0.34707 -0.00842 0.00301 0.01934 Eigenvalues --- 0.02018 0.02079 0.02371 0.03020 0.03635 Eigenvalues --- 0.04067 0.04430 0.05322 0.06031 0.06093 Eigenvalues --- 0.07916 0.09009 0.11115 0.11569 0.13010 Eigenvalues --- 0.14513 0.15461 0.25341 0.31365 0.31888 Eigenvalues --- 0.32605 0.33634 0.34799 0.38099 0.38172 Eigenvalues --- 0.38583 0.38676 0.39884 0.40325 0.40686 Eigenvalues --- 0.46018 0.683381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.05862 -0.00196 -0.00188 -0.00028 0.00000 R6 R7 R8 R9 R10 1 -0.25668 0.00174 0.00210 0.05930 0.00196 R11 R12 R13 R14 R15 1 0.00188 -0.00034 0.00000 -0.00174 -0.00210 R16 A1 A2 A3 A4 1 0.25669 0.00746 0.02816 -0.00963 0.05750 A5 A6 A7 A8 A9 1 -0.02135 -0.03630 0.03915 0.01351 -0.02513 A10 A11 A12 A13 A14 1 0.01902 0.00768 -0.01494 0.06092 -0.04766 A15 A16 A17 A18 A19 1 -0.01597 -0.00729 -0.02574 0.00703 -0.05705 A20 A21 A22 A23 A24 1 0.02115 0.03604 -0.01002 0.02950 0.01439 A25 A26 A27 A28 A29 1 -0.05868 0.04507 0.01500 -0.04145 -0.02192 A30 D1 D2 D3 D4 1 -0.01112 -0.29322 -0.28762 0.13393 0.13953 D5 D6 D7 D8 D9 1 -0.04791 -0.00339 -0.08348 -0.05310 -0.00857 D10 D11 D12 D13 D14 1 -0.08866 -0.06273 -0.08057 0.22831 -0.08785 D15 D16 D17 D18 D19 1 -0.10569 0.20319 -0.08430 -0.10214 0.20675 D20 D21 D22 D23 D24 1 0.00845 0.00316 0.29654 0.29125 -0.14043 D25 D26 D27 D28 D29 1 -0.14571 -0.00086 0.08776 0.00403 0.09265 D30 D31 D32 D33 D34 1 -0.00707 -0.00147 0.06349 0.08637 0.08834 D35 D36 D37 D38 D39 1 0.08049 0.10337 0.10534 -0.23094 -0.20806 D40 D41 D42 1 -0.20609 0.04782 0.05271 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05862 -0.05862 0.00017 -0.02176 2 R2 0.00196 -0.00196 0.02171 -0.08139 3 R3 0.00188 -0.00188 -0.02484 -0.06417 4 R4 0.00028 -0.00028 0.00206 -0.05789 5 R5 0.00000 0.00000 -0.01178 -0.04446 6 R6 0.25668 -0.25668 0.00049 -0.03983 7 R7 -0.00174 0.00174 0.00136 -0.34707 8 R8 -0.00210 0.00210 -0.01369 -0.00842 9 R9 -0.05930 0.05930 -0.00046 0.00301 10 R10 -0.00196 0.00196 0.02530 0.01934 11 R11 -0.00188 0.00188 0.01262 0.02018 12 R12 0.00034 -0.00034 0.01593 0.02079 13 R13 0.00000 0.00000 0.00146 0.02371 14 R14 0.00174 -0.00174 -0.01662 0.03020 15 R15 0.00210 -0.00210 0.00049 0.03635 16 R16 -0.25669 0.25669 0.03334 0.04067 17 A1 -0.00746 0.00746 -0.01152 0.04430 18 A2 -0.02816 0.02816 0.00015 0.05322 19 A3 0.00963 -0.00963 0.00158 0.06031 20 A4 -0.05750 0.05750 0.00274 0.06093 21 A5 0.02135 -0.02135 0.03228 0.07916 22 A6 0.03630 -0.03630 0.00220 0.09009 23 A7 -0.03915 0.03915 -0.00143 0.11115 24 A8 -0.01351 0.01351 0.04076 0.11569 25 A9 0.02513 -0.02513 -0.00387 0.13010 26 A10 -0.01902 0.01902 0.00167 0.14513 27 A11 -0.00768 0.00768 -0.01412 0.15461 28 A12 0.01494 -0.01494 -0.00038 0.25341 29 A13 -0.06092 0.06092 0.02412 0.31365 30 A14 0.04766 -0.04766 0.00167 0.31888 31 A15 0.01597 -0.01597 -0.00839 0.32605 32 A16 0.00729 -0.00729 0.00059 0.33634 33 A17 0.02574 -0.02574 0.02635 0.34799 34 A18 -0.00703 0.00703 -0.00030 0.38099 35 A19 0.05705 -0.05705 -0.00177 0.38172 36 A20 -0.02115 0.02115 -0.00049 0.38583 37 A21 -0.03604 0.03604 -0.00345 0.38676 38 A22 0.01002 -0.01002 0.00759 0.39884 39 A23 -0.02950 0.02950 0.02593 0.40325 40 A24 -0.01439 0.01439 0.01522 0.40686 41 A25 0.05868 -0.05868 -0.03248 0.46018 42 A26 -0.04507 0.04507 -0.10466 0.68338 43 A27 -0.01500 0.01500 0.000001000.00000 44 A28 0.04145 -0.04145 0.000001000.00000 45 A29 0.02192 -0.02192 0.000001000.00000 46 A30 0.01112 -0.01112 0.000001000.00000 47 D1 0.29322 -0.29322 0.000001000.00000 48 D2 0.28762 -0.28762 0.000001000.00000 49 D3 -0.13393 0.13393 0.000001000.00000 50 D4 -0.13953 0.13953 0.000001000.00000 51 D5 0.04791 -0.04791 0.000001000.00000 52 D6 0.00339 -0.00339 0.000001000.00000 53 D7 0.08348 -0.08348 0.000001000.00000 54 D8 0.05310 -0.05310 0.000001000.00000 55 D9 0.00857 -0.00857 0.000001000.00000 56 D10 0.08866 -0.08866 0.000001000.00000 57 D11 0.06273 -0.06273 0.000001000.00000 58 D12 0.08057 -0.08057 0.000001000.00000 59 D13 -0.22831 0.22831 0.000001000.00000 60 D14 0.08785 -0.08785 0.000001000.00000 61 D15 0.10569 -0.10569 0.000001000.00000 62 D16 -0.20319 0.20319 0.000001000.00000 63 D17 0.08430 -0.08430 0.000001000.00000 64 D18 0.10214 -0.10214 0.000001000.00000 65 D19 -0.20675 0.20675 0.000001000.00000 66 D20 -0.00845 0.00845 0.000001000.00000 67 D21 -0.00316 0.00316 0.000001000.00000 68 D22 -0.29654 0.29654 0.000001000.00000 69 D23 -0.29125 0.29125 0.000001000.00000 70 D24 0.14043 -0.14043 0.000001000.00000 71 D25 0.14571 -0.14571 0.000001000.00000 72 D26 0.00086 -0.00086 0.000001000.00000 73 D27 -0.08776 0.08776 0.000001000.00000 74 D28 -0.00403 0.00403 0.000001000.00000 75 D29 -0.09265 0.09265 0.000001000.00000 76 D30 0.00707 -0.00707 0.000001000.00000 77 D31 0.00147 -0.00147 0.000001000.00000 78 D32 -0.06349 0.06349 0.000001000.00000 79 D33 -0.08637 0.08637 0.000001000.00000 80 D34 -0.08834 0.08834 0.000001000.00000 81 D35 -0.08049 0.08049 0.000001000.00000 82 D36 -0.10337 0.10337 0.000001000.00000 83 D37 -0.10534 0.10534 0.000001000.00000 84 D38 0.23094 -0.23094 0.000001000.00000 85 D39 0.20806 -0.20806 0.000001000.00000 86 D40 0.20609 -0.20609 0.000001000.00000 87 D41 -0.04782 0.04782 0.000001000.00000 88 D42 -0.05271 0.05271 0.000001000.00000 RFO step: Lambda0=1.390953880D-06 Lambda=-1.00759282D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.210 Iteration 1 RMS(Cart)= 0.00286918 RMS(Int)= 0.02869584 Iteration 2 RMS(Cart)= 0.00045902 RMS(Int)= 0.02818067 Iteration 3 RMS(Cart)= 0.00044086 RMS(Int)= 0.02768556 Iteration 4 RMS(Cart)= 0.00042382 RMS(Int)= 0.02720929 Iteration 5 RMS(Cart)= 0.00040781 RMS(Int)= 0.02675075 Iteration 6 RMS(Cart)= 0.00039275 RMS(Int)= 0.02630889 Iteration 7 RMS(Cart)= 0.00037856 RMS(Int)= 0.02588278 Iteration 8 RMS(Cart)= 0.00036516 RMS(Int)= 0.02547154 Iteration 9 RMS(Cart)= 0.00035251 RMS(Int)= 0.02507437 Iteration 10 RMS(Cart)= 0.00034054 RMS(Int)= 0.02469050 Iteration 11 RMS(Cart)= 0.00032920 RMS(Int)= 0.02431925 Iteration 12 RMS(Cart)= 0.00031845 RMS(Int)= 0.02395998 Iteration 13 RMS(Cart)= 0.00030824 RMS(Int)= 0.02361209 Iteration 14 RMS(Cart)= 0.00029854 RMS(Int)= 0.02327501 Iteration 15 RMS(Cart)= 0.00028932 RMS(Int)= 0.02294823 Iteration 16 RMS(Cart)= 0.00028053 RMS(Int)= 0.02263126 Iteration 17 RMS(Cart)= 0.00027216 RMS(Int)= 0.02232364 Iteration 18 RMS(Cart)= 0.00026418 RMS(Int)= 0.02202494 Iteration 19 RMS(Cart)= 0.00025656 RMS(Int)= 0.02173478 Iteration 20 RMS(Cart)= 0.00024928 RMS(Int)= 0.02145276 Iteration 21 RMS(Cart)= 0.00024232 RMS(Int)= 0.02117854 Iteration 22 RMS(Cart)= 0.00023566 RMS(Int)= 0.02091179 Iteration 23 RMS(Cart)= 0.00022928 RMS(Int)= 0.02065219 Iteration 24 RMS(Cart)= 0.00022317 RMS(Int)= 0.02039944 Iteration 25 RMS(Cart)= 0.00021731 RMS(Int)= 0.02015327 Iteration 26 RMS(Cart)= 0.00021168 RMS(Int)= 0.01991342 Iteration 27 RMS(Cart)= 0.00020628 RMS(Int)= 0.01967962 Iteration 28 RMS(Cart)= 0.00020110 RMS(Int)= 0.01945166 Iteration 29 RMS(Cart)= 0.00019611 RMS(Int)= 0.01922930 Iteration 30 RMS(Cart)= 0.00019132 RMS(Int)= 0.01901234 Iteration 31 RMS(Cart)= 0.00018670 RMS(Int)= 0.01880057 Iteration 32 RMS(Cart)= 0.00018226 RMS(Int)= 0.01859380 Iteration 33 RMS(Cart)= 0.00017798 RMS(Int)= 0.01839185 Iteration 34 RMS(Cart)= 0.00017385 RMS(Int)= 0.01819455 Iteration 35 RMS(Cart)= 0.00016987 RMS(Int)= 0.01800174 Iteration 36 RMS(Cart)= 0.00016603 RMS(Int)= 0.01781325 Iteration 37 RMS(Cart)= 0.00016232 RMS(Int)= 0.01762894 Iteration 38 RMS(Cart)= 0.00015874 RMS(Int)= 0.01744867 Iteration 39 RMS(Cart)= 0.00015528 RMS(Int)= 0.01727231 Iteration 40 RMS(Cart)= 0.00015194 RMS(Int)= 0.01709971 Iteration 41 RMS(Cart)= 0.00014871 RMS(Int)= 0.01693076 Iteration 42 RMS(Cart)= 0.00014558 RMS(Int)= 0.01676535 Iteration 43 RMS(Cart)= 0.00014255 RMS(Int)= 0.01660335 Iteration 44 RMS(Cart)= 0.00013962 RMS(Int)= 0.01644467 Iteration 45 RMS(Cart)= 0.00013678 RMS(Int)= 0.01628919 Iteration 46 RMS(Cart)= 0.00013403 RMS(Int)= 0.01613682 Iteration 47 RMS(Cart)= 0.00013136 RMS(Int)= 0.01598747 Iteration 48 RMS(Cart)= 0.00012878 RMS(Int)= 0.01584103 Iteration 49 RMS(Cart)= 0.00012627 RMS(Int)= 0.01569743 Iteration 50 RMS(Cart)= 0.00012384 RMS(Int)= 0.01555659 Iteration 51 RMS(Cart)= 0.00012148 RMS(Int)= 0.01541841 Iteration 52 RMS(Cart)= 0.00011918 RMS(Int)= 0.01528283 Iteration 53 RMS(Cart)= 0.00011696 RMS(Int)= 0.01514977 Iteration 54 RMS(Cart)= 0.00011479 RMS(Int)= 0.01501915 Iteration 55 RMS(Cart)= 0.00011269 RMS(Int)= 0.01489092 Iteration 56 RMS(Cart)= 0.00011065 RMS(Int)= 0.01476499 Iteration 57 RMS(Cart)= 0.00010866 RMS(Int)= 0.01464132 Iteration 58 RMS(Cart)= 0.00010673 RMS(Int)= 0.01451984 Iteration 59 RMS(Cart)= 0.00010484 RMS(Int)= 0.01440048 Iteration 60 RMS(Cart)= 0.00010301 RMS(Int)= 0.01428320 Iteration 61 RMS(Cart)= 0.00010123 RMS(Int)= 0.01416794 Iteration 62 RMS(Cart)= 0.00009949 RMS(Int)= 0.01405464 Iteration 63 RMS(Cart)= 0.00009780 RMS(Int)= 0.01394325 Iteration 64 RMS(Cart)= 0.00009616 RMS(Int)= 0.01383373 Iteration 65 RMS(Cart)= 0.00009455 RMS(Int)= 0.01372603 Iteration 66 RMS(Cart)= 0.00009298 RMS(Int)= 0.01362009 Iteration 67 RMS(Cart)= 0.00009146 RMS(Int)= 0.01351588 Iteration 68 RMS(Cart)= 0.00008997 RMS(Int)= 0.01341336 Iteration 69 RMS(Cart)= 0.00008852 RMS(Int)= 0.01331247 Iteration 70 RMS(Cart)= 0.00008710 RMS(Int)= 0.01321319 Iteration 71 RMS(Cart)= 0.00008572 RMS(Int)= 0.01311547 Iteration 72 RMS(Cart)= 0.00008437 RMS(Int)= 0.01301927 Iteration 73 RMS(Cart)= 0.00008305 RMS(Int)= 0.01292456 Iteration 74 RMS(Cart)= 0.00008176 RMS(Int)= 0.01283129 Iteration 75 RMS(Cart)= 0.00008050 RMS(Int)= 0.01273945 Iteration 76 RMS(Cart)= 0.00007927 RMS(Int)= 0.01264898 Iteration 77 RMS(Cart)= 0.00007807 RMS(Int)= 0.01255987 Iteration 78 RMS(Cart)= 0.00007690 RMS(Int)= 0.01247206 Iteration 79 RMS(Cart)= 0.00007575 RMS(Int)= 0.01238554 Iteration 80 RMS(Cart)= 0.00007462 RMS(Int)= 0.01230028 Iteration 81 RMS(Cart)= 0.00007352 RMS(Int)= 0.01221623 Iteration 82 RMS(Cart)= 0.00007244 RMS(Int)= 0.01213337 Iteration 83 RMS(Cart)= 0.00007139 RMS(Int)= 0.01205167 Iteration 84 RMS(Cart)= 0.00007035 RMS(Int)= 0.01197109 Iteration 85 RMS(Cart)= 0.00006934 RMS(Int)= 0.01189160 Iteration 86 RMS(Cart)= 0.00006834 RMS(Int)= 0.01181317 Iteration 87 RMS(Cart)= 0.00003061 RMS(Int)= 0.01177829 Iteration 88 RMS(Cart)= 0.00003042 RMS(Int)= 0.01174362 Iteration 89 RMS(Cart)= 0.00003022 RMS(Int)= 0.01170916 Iteration 90 RMS(Cart)= 0.00003003 RMS(Int)= 0.01167491 Iteration 91 RMS(Cart)= 0.00002984 RMS(Int)= 0.01164084 Iteration 92 RMS(Cart)= 0.00002966 RMS(Int)= 0.01160698 Iteration 93 RMS(Cart)= 0.00002947 RMS(Int)= 0.01157330 Iteration 94 RMS(Cart)= 0.00002929 RMS(Int)= 0.01153979 Iteration 95 RMS(Cart)= 0.00002911 RMS(Int)= 0.01150646 Iteration 96 RMS(Cart)= 0.00002893 RMS(Int)= 0.01147328 Iteration 97 RMS(Cart)= 0.00002875 RMS(Int)= 0.01144024 Iteration 98 RMS(Cart)= 0.00002857 RMS(Int)= 0.01140730 Iteration 99 RMS(Cart)= 0.00002840 RMS(Int)= 0.01137440 Iteration100 RMS(Cart)= 0.00002822 RMS(Int)= 0.01134140 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00258226 RMS(Int)= 0.02583516 Iteration 2 RMS(Cart)= 0.00037532 RMS(Int)= 0.02541439 Iteration 3 RMS(Cart)= 0.00036183 RMS(Int)= 0.02500852 Iteration 4 RMS(Cart)= 0.00034910 RMS(Int)= 0.02461674 Iteration 5 RMS(Cart)= 0.00033707 RMS(Int)= 0.02423827 Iteration 6 RMS(Cart)= 0.00032570 RMS(Int)= 0.02387240 Iteration 7 RMS(Cart)= 0.00031493 RMS(Int)= 0.02351847 Iteration 8 RMS(Cart)= 0.00030472 RMS(Int)= 0.02317587 Iteration 9 RMS(Cart)= 0.00029503 RMS(Int)= 0.02284403 Iteration 10 RMS(Cart)= 0.00028582 RMS(Int)= 0.02252243 Iteration 11 RMS(Cart)= 0.00027706 RMS(Int)= 0.02221056 Iteration 12 RMS(Cart)= 0.00026872 RMS(Int)= 0.02190797 Iteration 13 RMS(Cart)= 0.00026077 RMS(Int)= 0.02161423 Iteration 14 RMS(Cart)= 0.00025319 RMS(Int)= 0.02132893 Iteration 15 RMS(Cart)= 0.00024596 RMS(Int)= 0.02105169 Iteration 16 RMS(Cart)= 0.00023904 RMS(Int)= 0.02078216 Iteration 17 RMS(Cart)= 0.00023243 RMS(Int)= 0.02052001 Iteration 18 RMS(Cart)= 0.00022611 RMS(Int)= 0.02026492 Iteration 19 RMS(Cart)= 0.00022005 RMS(Int)= 0.02001660 Iteration 20 RMS(Cart)= 0.00021424 RMS(Int)= 0.01977476 Iteration 21 RMS(Cart)= 0.00020868 RMS(Int)= 0.01953915 Iteration 22 RMS(Cart)= 0.00020333 RMS(Int)= 0.01930952 Iteration 23 RMS(Cart)= 0.00019820 RMS(Int)= 0.01908562 Iteration 24 RMS(Cart)= 0.00019327 RMS(Int)= 0.01886725 Iteration 25 RMS(Cart)= 0.00018853 RMS(Int)= 0.01865418 Iteration 26 RMS(Cart)= 0.00018397 RMS(Int)= 0.01844622 Iteration 27 RMS(Cart)= 0.00017958 RMS(Int)= 0.01824318 Iteration 28 RMS(Cart)= 0.00017536 RMS(Int)= 0.01804488 Iteration 29 RMS(Cart)= 0.00017128 RMS(Int)= 0.01785115 Iteration 30 RMS(Cart)= 0.00016736 RMS(Int)= 0.01766183 Iteration 31 RMS(Cart)= 0.00016357 RMS(Int)= 0.01747675 Iteration 32 RMS(Cart)= 0.00015992 RMS(Int)= 0.01729579 Iteration 33 RMS(Cart)= 0.00015639 RMS(Int)= 0.01711878 Iteration 34 RMS(Cart)= 0.00015298 RMS(Int)= 0.01694561 Iteration 35 RMS(Cart)= 0.00014968 RMS(Int)= 0.01677613 Iteration 36 RMS(Cart)= 0.00014650 RMS(Int)= 0.01661024 Iteration 37 RMS(Cart)= 0.00014342 RMS(Int)= 0.01644781 Iteration 38 RMS(Cart)= 0.00014044 RMS(Int)= 0.01628874 Iteration 39 RMS(Cart)= 0.00013755 RMS(Int)= 0.01613291 Iteration 40 RMS(Cart)= 0.00013476 RMS(Int)= 0.01598023 Iteration 41 RMS(Cart)= 0.00013205 RMS(Int)= 0.01583060 Iteration 42 RMS(Cart)= 0.00012943 RMS(Int)= 0.01568392 Iteration 43 RMS(Cart)= 0.00012689 RMS(Int)= 0.01554010 Iteration 44 RMS(Cart)= 0.00012442 RMS(Int)= 0.01539906 Iteration 45 RMS(Cart)= 0.00012203 RMS(Int)= 0.01526072 Iteration 46 RMS(Cart)= 0.00011971 RMS(Int)= 0.01512500 Iteration 47 RMS(Cart)= 0.00011745 RMS(Int)= 0.01499182 Iteration 48 RMS(Cart)= 0.00011527 RMS(Int)= 0.01486111 Iteration 49 RMS(Cart)= 0.00011314 RMS(Int)= 0.01473279 Iteration 50 RMS(Cart)= 0.00011107 RMS(Int)= 0.01460681 Iteration 51 RMS(Cart)= 0.00010907 RMS(Int)= 0.01448309 Iteration 52 RMS(Cart)= 0.00010711 RMS(Int)= 0.01436158 Iteration 53 RMS(Cart)= 0.00010522 RMS(Int)= 0.01424221 Iteration 54 RMS(Cart)= 0.00010337 RMS(Int)= 0.01412493 Iteration 55 RMS(Cart)= 0.00010157 RMS(Int)= 0.01400968 Iteration 56 RMS(Cart)= 0.00009982 RMS(Int)= 0.01389641 Iteration 57 RMS(Cart)= 0.00009812 RMS(Int)= 0.01378506 Iteration 58 RMS(Cart)= 0.00009646 RMS(Int)= 0.01367558 Iteration 59 RMS(Cart)= 0.00009484 RMS(Int)= 0.01356794 Iteration 60 RMS(Cart)= 0.00009327 RMS(Int)= 0.01346207 Iteration 61 RMS(Cart)= 0.00009174 RMS(Int)= 0.01335794 Iteration 62 RMS(Cart)= 0.00009024 RMS(Int)= 0.01325550 Iteration 63 RMS(Cart)= 0.00008878 RMS(Int)= 0.01315471 Iteration 64 RMS(Cart)= 0.00008736 RMS(Int)= 0.01305553 Iteration 65 RMS(Cart)= 0.00008597 RMS(Int)= 0.01295792 Iteration 66 RMS(Cart)= 0.00008462 RMS(Int)= 0.01286184 Iteration 67 RMS(Cart)= 0.00008330 RMS(Int)= 0.01276726 Iteration 68 RMS(Cart)= 0.00008201 RMS(Int)= 0.01267414 Iteration 69 RMS(Cart)= 0.00008075 RMS(Int)= 0.01258245 Iteration 70 RMS(Cart)= 0.00007952 RMS(Int)= 0.01249215 Iteration 71 RMS(Cart)= 0.00007832 RMS(Int)= 0.01240320 Iteration 72 RMS(Cart)= 0.00007714 RMS(Int)= 0.01231559 Iteration 73 RMS(Cart)= 0.00007600 RMS(Int)= 0.01222928 Iteration 74 RMS(Cart)= 0.00007487 RMS(Int)= 0.01214424 Iteration 75 RMS(Cart)= 0.00007378 RMS(Int)= 0.01206044 Iteration 76 RMS(Cart)= 0.00007271 RMS(Int)= 0.01197785 Iteration 77 RMS(Cart)= 0.00007166 RMS(Int)= 0.01189645 Iteration 78 RMS(Cart)= 0.00007064 RMS(Int)= 0.01181622 Iteration 79 RMS(Cart)= 0.00006963 RMS(Int)= 0.01173711 Iteration 80 RMS(Cart)= 0.00006865 RMS(Int)= 0.01165912 Iteration 81 RMS(Cart)= 0.00006769 RMS(Int)= 0.01158222 Iteration 82 RMS(Cart)= 0.00006676 RMS(Int)= 0.01150639 Iteration 83 RMS(Cart)= 0.00006584 RMS(Int)= 0.01143159 Iteration 84 RMS(Cart)= 0.00006494 RMS(Int)= 0.01135782 Iteration 85 RMS(Cart)= 0.00006406 RMS(Int)= 0.01128505 Iteration 86 RMS(Cart)= 0.00006319 RMS(Int)= 0.01121325 Iteration 87 RMS(Cart)= 0.00006235 RMS(Int)= 0.01114242 Iteration 88 RMS(Cart)= 0.00006152 RMS(Int)= 0.01107252 Iteration 89 RMS(Cart)= 0.00006071 RMS(Int)= 0.01100355 Iteration 90 RMS(Cart)= 0.00005991 RMS(Int)= 0.01093547 Iteration 91 RMS(Cart)= 0.00005913 RMS(Int)= 0.01086829 Iteration 92 RMS(Cart)= 0.00005837 RMS(Int)= 0.01080197 Iteration 93 RMS(Cart)= 0.00005762 RMS(Int)= 0.01073650 Iteration 94 RMS(Cart)= 0.00005689 RMS(Int)= 0.01067186 Iteration 95 RMS(Cart)= 0.00005617 RMS(Int)= 0.01060804 Iteration 96 RMS(Cart)= 0.00005546 RMS(Int)= 0.01054502 Iteration 97 RMS(Cart)= 0.00005477 RMS(Int)= 0.01048279 Iteration 98 RMS(Cart)= 0.00005409 RMS(Int)= 0.01042134 Iteration 99 RMS(Cart)= 0.00005342 RMS(Int)= 0.01036063 Iteration100 RMS(Cart)= 0.00005276 RMS(Int)= 0.01030068 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00229534 RMS(Int)= 0.02297225 Iteration 2 RMS(Cart)= 0.00030361 RMS(Int)= 0.02263219 Iteration 3 RMS(Cart)= 0.00029354 RMS(Int)= 0.02230328 Iteration 4 RMS(Cart)= 0.00028400 RMS(Int)= 0.02198492 Iteration 5 RMS(Cart)= 0.00027496 RMS(Int)= 0.02167657 Iteration 6 RMS(Cart)= 0.00026637 RMS(Int)= 0.02137773 Iteration 7 RMS(Cart)= 0.00025822 RMS(Int)= 0.02108794 Iteration 8 RMS(Cart)= 0.00025046 RMS(Int)= 0.02080675 Iteration 9 RMS(Cart)= 0.00024308 RMS(Int)= 0.02053375 Iteration 10 RMS(Cart)= 0.00023604 RMS(Int)= 0.02026858 Iteration 11 RMS(Cart)= 0.00022932 RMS(Int)= 0.02001086 Iteration 12 RMS(Cart)= 0.00022291 RMS(Int)= 0.01976028 Iteration 13 RMS(Cart)= 0.00021678 RMS(Int)= 0.01951651 Iteration 14 RMS(Cart)= 0.00021092 RMS(Int)= 0.01927927 Iteration 15 RMS(Cart)= 0.00020531 RMS(Int)= 0.01904827 Iteration 16 RMS(Cart)= 0.00019994 RMS(Int)= 0.01882326 Iteration 17 RMS(Cart)= 0.00019479 RMS(Int)= 0.01860399 Iteration 18 RMS(Cart)= 0.00018984 RMS(Int)= 0.01839023 Iteration 19 RMS(Cart)= 0.00018510 RMS(Int)= 0.01818176 Iteration 20 RMS(Cart)= 0.00018054 RMS(Int)= 0.01797838 Iteration 21 RMS(Cart)= 0.00017616 RMS(Int)= 0.01777990 Iteration 22 RMS(Cart)= 0.00017194 RMS(Int)= 0.01758612 Iteration 23 RMS(Cart)= 0.00016789 RMS(Int)= 0.01739687 Iteration 24 RMS(Cart)= 0.00016398 RMS(Int)= 0.01721199 Iteration 25 RMS(Cart)= 0.00016022 RMS(Int)= 0.01703131 Iteration 26 RMS(Cart)= 0.00015659 RMS(Int)= 0.01685469 Iteration 27 RMS(Cart)= 0.00015309 RMS(Int)= 0.01668199 Iteration 28 RMS(Cart)= 0.00014971 RMS(Int)= 0.01651307 Iteration 29 RMS(Cart)= 0.00014645 RMS(Int)= 0.01634780 Iteration 30 RMS(Cart)= 0.00014330 RMS(Int)= 0.01618605 Iteration 31 RMS(Cart)= 0.00014025 RMS(Int)= 0.01602772 Iteration 32 RMS(Cart)= 0.00013731 RMS(Int)= 0.01587268 Iteration 33 RMS(Cart)= 0.00013446 RMS(Int)= 0.01572083 Iteration 34 RMS(Cart)= 0.00013171 RMS(Int)= 0.01557208 Iteration 35 RMS(Cart)= 0.00012904 RMS(Int)= 0.01542631 Iteration 36 RMS(Cart)= 0.00012646 RMS(Int)= 0.01528344 Iteration 37 RMS(Cart)= 0.00012396 RMS(Int)= 0.01514338 Iteration 38 RMS(Cart)= 0.00012153 RMS(Int)= 0.01500604 Iteration 39 RMS(Cart)= 0.00011918 RMS(Int)= 0.01487134 Iteration 40 RMS(Cart)= 0.00011690 RMS(Int)= 0.01473920 Iteration 41 RMS(Cart)= 0.00011469 RMS(Int)= 0.01460955 Iteration 42 RMS(Cart)= 0.00011254 RMS(Int)= 0.01448232 Iteration 43 RMS(Cart)= 0.00011045 RMS(Int)= 0.01435742 Iteration 44 RMS(Cart)= 0.00010843 RMS(Int)= 0.01423480 Iteration 45 RMS(Cart)= 0.00010646 RMS(Int)= 0.01411440 Iteration 46 RMS(Cart)= 0.00010455 RMS(Int)= 0.01399615 Iteration 47 RMS(Cart)= 0.00010269 RMS(Int)= 0.01387999 Iteration 48 RMS(Cart)= 0.00010088 RMS(Int)= 0.01376586 Iteration 49 RMS(Cart)= 0.00009912 RMS(Int)= 0.01365371 Iteration 50 RMS(Cart)= 0.00009741 RMS(Int)= 0.01354349 Iteration 51 RMS(Cart)= 0.00009574 RMS(Int)= 0.01343514 Iteration 52 RMS(Cart)= 0.00009412 RMS(Int)= 0.01332862 Iteration 53 RMS(Cart)= 0.00009254 RMS(Int)= 0.01322388 Iteration 54 RMS(Cart)= 0.00009100 RMS(Int)= 0.01312088 Iteration 55 RMS(Cart)= 0.00008950 RMS(Int)= 0.01301956 Iteration 56 RMS(Cart)= 0.00008804 RMS(Int)= 0.01291988 Iteration 57 RMS(Cart)= 0.00008662 RMS(Int)= 0.01282182 Iteration 58 RMS(Cart)= 0.00008523 RMS(Int)= 0.01272531 Iteration 59 RMS(Cart)= 0.00008387 RMS(Int)= 0.01263034 Iteration 60 RMS(Cart)= 0.00008255 RMS(Int)= 0.01253685 Iteration 61 RMS(Cart)= 0.00008126 RMS(Int)= 0.01244482 Iteration 62 RMS(Cart)= 0.00008001 RMS(Int)= 0.01235421 Iteration 63 RMS(Cart)= 0.00007878 RMS(Int)= 0.01226498 Iteration 64 RMS(Cart)= 0.00007758 RMS(Int)= 0.01217710 Iteration 65 RMS(Cart)= 0.00007641 RMS(Int)= 0.01209055 Iteration 66 RMS(Cart)= 0.00007526 RMS(Int)= 0.01200529 Iteration 67 RMS(Cart)= 0.00007415 RMS(Int)= 0.01192129 Iteration 68 RMS(Cart)= 0.00007305 RMS(Int)= 0.01183852 Iteration 69 RMS(Cart)= 0.00007199 RMS(Int)= 0.01175696 Iteration 70 RMS(Cart)= 0.00007094 RMS(Int)= 0.01167657 Iteration 71 RMS(Cart)= 0.00006992 RMS(Int)= 0.01159734 Iteration 72 RMS(Cart)= 0.00006893 RMS(Int)= 0.01151923 Iteration 73 RMS(Cart)= 0.00006795 RMS(Int)= 0.01144223 Iteration 74 RMS(Cart)= 0.00006700 RMS(Int)= 0.01136631 Iteration 75 RMS(Cart)= 0.00006606 RMS(Int)= 0.01129144 Iteration 76 RMS(Cart)= 0.00006515 RMS(Int)= 0.01121760 Iteration 77 RMS(Cart)= 0.00006426 RMS(Int)= 0.01114477 Iteration 78 RMS(Cart)= 0.00006338 RMS(Int)= 0.01107294 Iteration 79 RMS(Cart)= 0.00006252 RMS(Int)= 0.01100207 Iteration 80 RMS(Cart)= 0.00006168 RMS(Int)= 0.01093216 Iteration 81 RMS(Cart)= 0.00006086 RMS(Int)= 0.01086317 Iteration 82 RMS(Cart)= 0.00006005 RMS(Int)= 0.01079509 Iteration 83 RMS(Cart)= 0.00005927 RMS(Int)= 0.01072791 Iteration 84 RMS(Cart)= 0.00005849 RMS(Int)= 0.01066160 Iteration 85 RMS(Cart)= 0.00005773 RMS(Int)= 0.01059615 Iteration 86 RMS(Cart)= 0.00005699 RMS(Int)= 0.01053154 Iteration 87 RMS(Cart)= 0.00005626 RMS(Int)= 0.01046776 Iteration 88 RMS(Cart)= 0.00005555 RMS(Int)= 0.01040478 Iteration 89 RMS(Cart)= 0.00005485 RMS(Int)= 0.01034260 Iteration 90 RMS(Cart)= 0.00005416 RMS(Int)= 0.01028119 Iteration 91 RMS(Cart)= 0.00005349 RMS(Int)= 0.01022054 Iteration 92 RMS(Cart)= 0.00005283 RMS(Int)= 0.01016064 Iteration 93 RMS(Cart)= 0.00005218 RMS(Int)= 0.01010148 Iteration 94 RMS(Cart)= 0.00005155 RMS(Int)= 0.01004304 Iteration 95 RMS(Cart)= 0.00005092 RMS(Int)= 0.00998530 Iteration 96 RMS(Cart)= 0.00005031 RMS(Int)= 0.00992826 Iteration 97 RMS(Cart)= 0.00004971 RMS(Int)= 0.00987190 Iteration 98 RMS(Cart)= 0.00004912 RMS(Int)= 0.00981621 Iteration 99 RMS(Cart)= 0.00004854 RMS(Int)= 0.00976117 Iteration100 RMS(Cart)= 0.00004797 RMS(Int)= 0.00970678 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00200842 RMS(Int)= 0.02010721 Iteration 2 RMS(Cart)= 0.00027325 RMS(Int)= 0.01980134 Iteration 3 RMS(Cart)= 0.00026293 RMS(Int)= 0.01950689 Iteration 4 RMS(Cart)= 0.00025327 RMS(Int)= 0.01922317 Iteration 5 RMS(Cart)= 0.00024419 RMS(Int)= 0.01894952 Iteration 6 RMS(Cart)= 0.00023566 RMS(Int)= 0.01868535 Iteration 7 RMS(Cart)= 0.00022762 RMS(Int)= 0.01843012 Iteration 8 RMS(Cart)= 0.00022003 RMS(Int)= 0.01818331 Iteration 9 RMS(Cart)= 0.00021287 RMS(Int)= 0.01794447 Iteration 10 RMS(Cart)= 0.00020609 RMS(Int)= 0.01771317 Iteration 11 RMS(Cart)= 0.00019967 RMS(Int)= 0.01748902 Iteration 12 RMS(Cart)= 0.00019358 RMS(Int)= 0.01727164 Iteration 13 RMS(Cart)= 0.00018779 RMS(Int)= 0.01706071 Iteration 14 RMS(Cart)= 0.00018230 RMS(Int)= 0.01685590 Iteration 15 RMS(Cart)= 0.00017707 RMS(Int)= 0.01665691 Iteration 16 RMS(Cart)= 0.00017209 RMS(Int)= 0.01646348 Iteration 17 RMS(Cart)= 0.00016734 RMS(Int)= 0.01627535 Iteration 18 RMS(Cart)= 0.00016280 RMS(Int)= 0.01609227 Iteration 19 RMS(Cart)= 0.00015847 RMS(Int)= 0.01591403 Iteration 20 RMS(Cart)= 0.00015433 RMS(Int)= 0.01574041 Iteration 21 RMS(Cart)= 0.00015037 RMS(Int)= 0.01557121 Iteration 22 RMS(Cart)= 0.00014658 RMS(Int)= 0.01540625 Iteration 23 RMS(Cart)= 0.00014294 RMS(Int)= 0.01524535 Iteration 24 RMS(Cart)= 0.00013945 RMS(Int)= 0.01508835 Iteration 25 RMS(Cart)= 0.00013611 RMS(Int)= 0.01493510 Iteration 26 RMS(Cart)= 0.00013289 RMS(Int)= 0.01478544 Iteration 27 RMS(Cart)= 0.00012980 RMS(Int)= 0.01463924 Iteration 28 RMS(Cart)= 0.00012683 RMS(Int)= 0.01449636 Iteration 29 RMS(Cart)= 0.00012397 RMS(Int)= 0.01435669 Iteration 30 RMS(Cart)= 0.00012121 RMS(Int)= 0.01422010 Iteration 31 RMS(Cart)= 0.00011856 RMS(Int)= 0.01408648 Iteration 32 RMS(Cart)= 0.00011600 RMS(Int)= 0.01395573 Iteration 33 RMS(Cart)= 0.00011353 RMS(Int)= 0.01382774 Iteration 34 RMS(Cart)= 0.00011114 RMS(Int)= 0.01370243 Iteration 35 RMS(Cart)= 0.00010884 RMS(Int)= 0.01357970 Iteration 36 RMS(Cart)= 0.00010662 RMS(Int)= 0.01345945 Iteration 37 RMS(Cart)= 0.00010447 RMS(Int)= 0.01334162 Iteration 38 RMS(Cart)= 0.00010239 RMS(Int)= 0.01322612 Iteration 39 RMS(Cart)= 0.00010038 RMS(Int)= 0.01311288 Iteration 40 RMS(Cart)= 0.00009843 RMS(Int)= 0.01300182 Iteration 41 RMS(Cart)= 0.00009654 RMS(Int)= 0.01289288 Iteration 42 RMS(Cart)= 0.00009472 RMS(Int)= 0.01278599 Iteration 43 RMS(Cart)= 0.00009295 RMS(Int)= 0.01268109 Iteration 44 RMS(Cart)= 0.00009123 RMS(Int)= 0.01257811 Iteration 45 RMS(Cart)= 0.00008956 RMS(Int)= 0.01247701 Iteration 46 RMS(Cart)= 0.00008795 RMS(Int)= 0.01237772 Iteration 47 RMS(Cart)= 0.00008638 RMS(Int)= 0.01228019 Iteration 48 RMS(Cart)= 0.00008485 RMS(Int)= 0.01218438 Iteration 49 RMS(Cart)= 0.00008337 RMS(Int)= 0.01209023 Iteration 50 RMS(Cart)= 0.00008193 RMS(Int)= 0.01199770 Iteration 51 RMS(Cart)= 0.00008053 RMS(Int)= 0.01190674 Iteration 52 RMS(Cart)= 0.00007917 RMS(Int)= 0.01181731 Iteration 53 RMS(Cart)= 0.00007785 RMS(Int)= 0.01172937 Iteration 54 RMS(Cart)= 0.00007656 RMS(Int)= 0.01164287 Iteration 55 RMS(Cart)= 0.00007531 RMS(Int)= 0.01155779 Iteration 56 RMS(Cart)= 0.00007409 RMS(Int)= 0.01147408 Iteration 57 RMS(Cart)= 0.00007290 RMS(Int)= 0.01139170 Iteration 58 RMS(Cart)= 0.00007174 RMS(Int)= 0.01131063 Iteration 59 RMS(Cart)= 0.00007061 RMS(Int)= 0.01123083 Iteration 60 RMS(Cart)= 0.00006951 RMS(Int)= 0.01115227 Iteration 61 RMS(Cart)= 0.00006844 RMS(Int)= 0.01107491 Iteration 62 RMS(Cart)= 0.00006739 RMS(Int)= 0.01099874 Iteration 63 RMS(Cart)= 0.00006637 RMS(Int)= 0.01092371 Iteration 64 RMS(Cart)= 0.00006538 RMS(Int)= 0.01084980 Iteration 65 RMS(Cart)= 0.00006441 RMS(Int)= 0.01077699 Iteration 66 RMS(Cart)= 0.00006346 RMS(Int)= 0.01070524 Iteration 67 RMS(Cart)= 0.00006253 RMS(Int)= 0.01063454 Iteration 68 RMS(Cart)= 0.00006163 RMS(Int)= 0.01056486 Iteration 69 RMS(Cart)= 0.00006074 RMS(Int)= 0.01049618 Iteration 70 RMS(Cart)= 0.00005988 RMS(Int)= 0.01042847 Iteration 71 RMS(Cart)= 0.00005903 RMS(Int)= 0.01036171 Iteration 72 RMS(Cart)= 0.00005821 RMS(Int)= 0.01029588 Iteration 73 RMS(Cart)= 0.00005740 RMS(Int)= 0.01023096 Iteration 74 RMS(Cart)= 0.00005661 RMS(Int)= 0.01016693 Iteration 75 RMS(Cart)= 0.00005584 RMS(Int)= 0.01010377 Iteration 76 RMS(Cart)= 0.00005508 RMS(Int)= 0.01004146 Iteration 77 RMS(Cart)= 0.00005435 RMS(Int)= 0.00997999 Iteration 78 RMS(Cart)= 0.00005362 RMS(Int)= 0.00991933 Iteration 79 RMS(Cart)= 0.00005291 RMS(Int)= 0.00985947 Iteration 80 RMS(Cart)= 0.00005222 RMS(Int)= 0.00980039 Iteration 81 RMS(Cart)= 0.00005154 RMS(Int)= 0.00974208 Iteration 82 RMS(Cart)= 0.00005088 RMS(Int)= 0.00968451 Iteration 83 RMS(Cart)= 0.00005023 RMS(Int)= 0.00962769 Iteration 84 RMS(Cart)= 0.00004959 RMS(Int)= 0.00957158 Iteration 85 RMS(Cart)= 0.00004896 RMS(Int)= 0.00951618 Iteration 86 RMS(Cart)= 0.00004835 RMS(Int)= 0.00946147 Iteration 87 RMS(Cart)= 0.00004775 RMS(Int)= 0.00940744 Iteration 88 RMS(Cart)= 0.00004716 RMS(Int)= 0.00935407 Iteration 89 RMS(Cart)= 0.00004658 RMS(Int)= 0.00930136 Iteration 90 RMS(Cart)= 0.00004602 RMS(Int)= 0.00924928 Iteration 91 RMS(Cart)= 0.00004546 RMS(Int)= 0.00919784 Iteration 92 RMS(Cart)= 0.00004492 RMS(Int)= 0.00914700 Iteration 93 RMS(Cart)= 0.00004438 RMS(Int)= 0.00909677 Iteration 94 RMS(Cart)= 0.00004386 RMS(Int)= 0.00904714 Iteration 95 RMS(Cart)= 0.00004334 RMS(Int)= 0.00899808 Iteration 96 RMS(Cart)= 0.00004284 RMS(Int)= 0.00894960 Iteration 97 RMS(Cart)= 0.00004234 RMS(Int)= 0.00890168 Iteration 98 RMS(Cart)= 0.00004186 RMS(Int)= 0.00885431 Iteration 99 RMS(Cart)= 0.00004138 RMS(Int)= 0.00880747 Iteration100 RMS(Cart)= 0.00004091 RMS(Int)= 0.00876117 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00226034 RMS(Int)= 0.01661708 Iteration 2 RMS(Cart)= 0.00221559 RMS(Int)= 0.01408891 Iteration 3 RMS(Cart)= 0.00221814 RMS(Int)= 0.01155027 Iteration 4 RMS(Cart)= 0.00227360 RMS(Int)= 0.00894179 Iteration 5 RMS(Cart)= 0.00239944 RMS(Int)= 0.00618812 Iteration 6 RMS(Cart)= 0.00262700 RMS(Int)= 0.00321673 Iteration 7 RMS(Cart)= 0.00265476 RMS(Int)= 0.00085680 Iteration 8 RMS(Cart)= 0.00026451 RMS(Int)= 0.00055627 Iteration 9 RMS(Cart)= 0.00004304 RMS(Int)= 0.00055403 Iteration 10 RMS(Cart)= 0.00000019 RMS(Int)= 0.00055403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67980 -0.02671 0.00000 0.01364 0.00801 2.68781 R2 2.03606 0.01220 0.00000 -0.00463 -0.00278 2.03328 R3 2.04406 0.04458 0.00000 -0.00382 -0.00229 2.04177 R4 2.63675 -0.07234 0.00000 -0.02456 -0.01452 2.62223 R5 2.03757 -0.02596 0.00000 0.00034 0.00020 2.03777 R6 4.56246 0.08688 0.00000 0.05754 0.03450 4.59696 R7 2.03977 -0.00245 0.00000 -0.00033 -0.00020 2.03957 R8 2.03894 -0.00472 0.00000 -0.00116 -0.00069 2.03825 R9 2.67945 -0.02436 0.00000 0.01478 0.00867 2.68813 R10 2.03541 0.01340 0.00000 -0.00556 -0.00334 2.03208 R11 2.04400 0.04517 0.00000 -0.00435 -0.00261 2.04138 R12 2.63334 -0.07292 0.00000 -0.02503 -0.01483 2.61851 R13 2.03808 -0.02526 0.00000 0.00104 0.00062 2.03870 R14 2.03971 -0.00224 0.00000 -0.00035 -0.00021 2.03950 R15 2.03889 -0.00445 0.00000 -0.00104 -0.00063 2.03826 R16 4.56415 0.08921 0.00000 0.05836 0.03502 4.59916 A1 3.07085 0.02616 0.00000 0.10898 0.06562 3.13648 A2 2.06015 -0.05114 0.00000 0.00415 0.00316 2.06330 A3 1.01596 0.07502 0.00000 0.09481 0.05752 1.07348 A4 2.18962 0.02761 0.00000 -0.00694 -0.00416 2.18546 A5 2.08672 0.00184 0.00000 0.00930 0.00557 2.09229 A6 2.00622 -0.02998 0.00000 -0.00205 -0.00124 2.00498 A7 1.33859 0.01258 0.00000 0.00113 0.00112 1.33971 A8 2.13134 -0.00713 0.00000 0.00247 0.00154 2.13289 A9 2.11451 0.00127 0.00000 -0.00236 -0.00167 2.11283 A10 1.93202 -0.02591 0.00000 0.01181 0.00679 1.93881 A11 1.80586 0.00455 0.00000 -0.03089 -0.01856 1.78730 A12 1.96754 0.00876 0.00000 0.00662 0.00405 1.97159 A13 1.52478 0.03576 0.00000 -0.01049 -0.00694 1.51784 A14 1.68556 -0.06014 0.00000 -0.08907 -0.05385 1.63171 A15 2.67228 0.01363 0.00000 0.00615 0.00371 2.67599 A16 3.06946 0.02620 0.00000 0.10610 0.06389 3.13335 A17 2.08188 -0.05200 0.00000 0.00261 0.00221 2.08409 A18 0.99275 0.07599 0.00000 0.09399 0.05698 1.04973 A19 2.19573 0.02752 0.00000 -0.00804 -0.00478 2.19095 A20 2.08277 0.00164 0.00000 0.01002 0.00598 2.08875 A21 2.00404 -0.02968 0.00000 -0.00168 -0.00103 2.00301 A22 2.11902 -0.00628 0.00000 0.00333 0.00207 2.12108 A23 2.09988 0.00184 0.00000 -0.00192 -0.00142 2.09846 A24 1.97607 0.00842 0.00000 0.00660 0.00402 1.98009 A25 1.52007 0.03534 0.00000 -0.01166 -0.00765 1.51242 A26 1.68849 -0.05950 0.00000 -0.08985 -0.05440 1.63408 A27 2.70007 0.01377 0.00000 0.00618 0.00372 2.70379 A28 1.34265 0.01213 0.00000 0.00205 0.00166 1.34432 A29 1.94337 -0.02705 0.00000 0.00915 0.00519 1.94857 A30 1.82844 0.00505 0.00000 -0.02986 -0.01793 1.81050 D1 -1.59056 -0.01264 0.00000 0.06356 0.03818 -1.55238 D2 1.59125 0.00484 0.00000 0.05374 0.03223 1.62348 D3 -1.21037 -0.02162 0.00000 0.00418 0.00246 -1.20791 D4 1.97144 -0.00413 0.00000 -0.00564 -0.00349 1.96795 D5 -1.82321 0.04107 0.00000 -0.02226 -0.01315 -1.83636 D6 0.03174 0.01825 0.00000 -0.00779 -0.00455 0.02719 D7 2.75203 0.02864 0.00000 0.01313 0.00782 2.75985 D8 1.27980 0.02488 0.00000 -0.01260 -0.00732 1.27249 D9 3.13476 0.00206 0.00000 0.00187 0.00128 3.13603 D10 -0.42814 0.01245 0.00000 0.02279 0.01365 -0.41449 D11 0.04770 0.01486 0.00000 0.02365 0.01319 0.06089 D12 -3.07199 0.00493 0.00000 -0.01361 -0.00655 -3.07854 D13 3.06121 -0.02800 0.00000 -0.00308 -0.00176 3.05945 D14 -2.04055 0.01723 0.00000 0.02133 0.01156 -2.02899 D15 1.12296 0.00730 0.00000 -0.01593 -0.00818 1.11477 D16 0.97297 -0.02562 0.00000 -0.00540 -0.00339 0.96958 D17 2.13056 0.01734 0.00000 0.02559 0.01423 2.14479 D18 -0.98912 0.00740 0.00000 -0.01168 -0.00552 -0.99464 D19 -1.13911 -0.02552 0.00000 -0.00115 -0.00072 -1.13983 D20 1.86938 -0.03922 0.00000 -0.00949 -0.00517 1.86421 D21 -1.23149 -0.02183 0.00000 -0.01887 -0.01085 -1.24234 D22 -1.57898 -0.01270 0.00000 0.06077 0.03651 -1.54247 D23 1.60333 0.00469 0.00000 0.05139 0.03083 1.63416 D24 -1.20593 -0.02085 0.00000 0.00358 0.00208 -1.20385 D25 1.97638 -0.00346 0.00000 -0.00580 -0.00360 1.97278 D26 0.05706 0.01762 0.00000 -0.00833 -0.00487 0.05219 D27 2.73003 0.02978 0.00000 0.01339 0.00798 2.73801 D28 -3.12364 0.00150 0.00000 0.00093 0.00071 -3.12293 D29 -0.45067 0.01366 0.00000 0.02265 0.01357 -0.43711 D30 1.87831 -0.03855 0.00000 -0.00765 -0.00406 1.87424 D31 -1.22307 -0.02107 0.00000 -0.01747 -0.01001 -1.23308 D32 0.04434 0.01470 0.00000 0.02535 0.01419 0.05853 D33 -2.03133 0.01625 0.00000 0.02158 0.01167 -2.01966 D34 2.10973 0.01811 0.00000 0.02734 0.01523 2.12497 D35 -3.07437 0.00434 0.00000 -0.01489 -0.00725 -3.08163 D36 1.13314 0.00590 0.00000 -0.01867 -0.00977 1.12337 D37 -1.00898 0.00776 0.00000 -0.01290 -0.00621 -1.01519 D38 3.07646 -0.02664 0.00000 -0.00039 -0.00012 3.07633 D39 1.00079 -0.02509 0.00000 -0.00417 -0.00264 0.99814 D40 -1.14133 -0.02323 0.00000 0.00160 0.00092 -1.14041 D41 -1.81432 0.04214 0.00000 -0.02004 -0.01181 -1.82613 D42 1.28816 0.02601 0.00000 -0.01078 -0.00623 1.28194 Item Value Threshold Converged? Maximum Force 0.089209 0.000450 NO RMS Force 0.031094 0.000300 NO Maximum Displacement 0.070631 0.001800 NO RMS Displacement 0.016946 0.001200 NO Predicted change in Energy=-2.621125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059495 -0.445990 0.138129 2 6 0 0.108244 0.047775 1.461413 3 6 0 1.309049 0.475465 2.009728 4 6 0 0.955341 -1.688816 3.062513 5 6 0 -0.202625 -1.812321 2.245597 6 6 0 -0.326809 -2.645391 1.145318 7 1 0 -0.187293 -0.814389 -0.864694 8 1 0 0.047139 0.247696 -0.683346 9 1 0 -0.734566 0.080972 2.133270 10 1 0 2.228140 0.486506 1.444021 11 1 0 1.327533 1.144364 2.855658 12 1 0 1.827779 -1.602105 3.685140 13 1 0 1.247981 -2.513402 3.696049 14 1 0 -1.067693 -1.200716 2.449269 15 1 0 0.466480 -3.316205 0.852929 16 1 0 -1.302192 -2.962914 0.811864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422329 0.000000 3 C 2.494970 1.387624 0.000000 4 C 3.335645 2.509351 2.432607 0.000000 5 C 2.515703 2.042435 2.752227 1.422495 0.000000 6 C 2.433772 2.746330 3.628082 2.496915 1.385656 7 H 1.075967 2.498289 3.487846 4.182487 3.266499 8 H 1.080460 2.154924 2.982775 4.313510 3.589535 9 H 2.171174 1.078342 2.085005 2.617523 1.969806 10 H 2.794311 2.164890 1.079294 2.995256 3.440312 11 H 3.440645 2.152462 1.078594 2.864999 3.384603 12 H 4.180872 3.259427 2.718894 1.075329 2.497802 13 H 4.317694 3.585000 3.432307 1.080254 2.167852 14 H 2.632003 1.979246 2.941374 2.169557 1.078835 15 H 3.004284 3.437288 4.052761 2.787408 2.156129 16 H 2.886714 3.387549 4.480614 3.432958 2.142079 6 7 8 9 10 6 C 0.000000 7 H 2.722532 0.000000 8 H 3.442935 1.102665 0.000000 9 H 2.928374 3.176314 2.927830 0.000000 10 H 4.052871 3.585640 3.056058 3.068737 0.000000 11 H 4.474858 4.469053 3.868847 2.429999 1.799053 12 H 3.490185 5.038056 5.067161 3.436082 3.089530 13 H 3.000603 5.074154 5.314583 3.619882 3.877085 14 H 2.082375 3.450609 3.626848 1.361453 3.836633 15 H 1.079255 3.104309 3.903509 3.823951 4.232428 16 H 1.078603 2.944488 3.790035 3.366535 4.976079 11 12 13 14 15 11 H 0.000000 12 H 2.912281 0.000000 13 H 3.753909 1.080161 0.000000 14 H 3.376634 3.173681 2.939379 0.000000 15 H 4.964777 3.579482 3.055907 3.062235 0.000000 16 H 5.287937 4.461416 3.876076 2.416904 1.804079 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 -0.625140 -1.548002 -0.157267 2 6 0 -0.973301 -0.300873 0.431353 3 6 0 -1.665941 0.718995 -0.205529 4 6 0 0.621186 1.546055 -0.154574 5 6 0 0.979026 0.299090 0.428965 6 6 0 1.663626 -0.722164 -0.210101 7 1 0 -0.366568 -2.493541 -0.600893 8 1 0 -1.417983 -2.248537 -0.376459 9 1 0 -0.667617 -0.079645 1.441520 10 1 0 -2.022667 0.625910 -1.219904 11 1 0 -2.196197 1.469016 0.359859 12 1 0 0.358491 2.492062 -0.593201 13 1 0 1.394799 2.260643 -0.395065 14 1 0 0.684447 0.079961 1.443407 15 1 0 2.024292 -0.613270 -1.221463 16 1 0 2.212265 -1.451209 0.365114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4165175 3.7029216 2.2781059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9439997186 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) = -231.036805302 A.U. after 17 cycles Convg = 0.2689D-08 -V/T = 1.9996 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001838192 0.049537873 -0.027616653 2 6 0.014289261 0.079332128 -0.032012260 3 6 -0.018181304 0.030017776 -0.052411444 4 6 -0.005134471 -0.040577846 0.030193024 5 6 -0.016107130 -0.080770759 0.030170841 6 6 0.013857604 -0.030681755 0.060661649 7 1 -0.068041663 -0.085320824 0.027062678 8 1 0.081207877 0.071382509 0.016384397 9 1 0.021689225 0.033899274 -0.014160914 10 1 -0.004943388 -0.004839667 -0.003710747 11 1 -0.003357560 -0.020747569 0.010930859 12 1 -0.002549244 0.113641698 0.010768279 13 1 -0.016359649 -0.098977208 -0.049551796 14 1 0.000517714 -0.042871914 0.003342620 15 1 0.003001264 0.005899256 0.002440129 16 1 0.001949655 0.021077028 -0.012490662 ------------------------------------------------------------------- Cartesian Forces: Max 0.113641698 RMS 0.042060366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087684507 RMS 0.030305738 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 --- -0.35673 -0.08536 -0.05780 -0.05608 -0.04568 Eigenvalues --- -0.04345 -0.02110 -0.00921 0.00719 0.01978 Eigenvalues --- 0.02060 0.02241 0.02458 0.02998 0.03680 Eigenvalues --- 0.04194 0.04437 0.05329 0.06031 0.06093 Eigenvalues --- 0.08030 0.09227 0.11128 0.11541 0.13017 Eigenvalues --- 0.14809 0.15460 0.25741 0.31405 0.31918 Eigenvalues --- 0.32637 0.33636 0.34772 0.38102 0.38172 Eigenvalues --- 0.38583 0.38676 0.39884 0.40308 0.40681 Eigenvalues --- 0.46035 0.680961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23081 0.03198 -0.00442 -0.26767 0.04062 R6 R7 R8 R9 R10 1 0.38151 0.00273 0.00467 -0.23160 -0.03491 R11 R12 R13 R14 R15 1 0.00156 0.25158 -0.04206 -0.00203 -0.00484 R16 A1 A2 A3 A4 1 -0.35374 -0.20869 -0.02384 -0.17251 -0.01351 A5 A6 A7 A8 A9 1 0.01551 -0.00221 -0.01204 0.03493 -0.01762 A10 A11 A12 A13 A14 1 -0.12450 0.08906 0.00128 -0.15411 -0.05328 A15 A16 A17 A18 A19 1 0.13927 0.21485 0.01813 0.18438 0.01287 A20 A21 A22 A23 A24 1 -0.01392 0.00115 -0.03332 0.01589 -0.00185 A25 A26 A27 A28 A29 1 0.15452 0.04578 -0.13365 0.01151 0.12845 A30 D1 D2 D3 D4 1 -0.09688 -0.05439 -0.04659 -0.04399 -0.03618 D5 D6 D7 D8 D9 1 0.16143 0.00510 0.06045 0.15429 -0.00203 D10 D11 D12 D13 D14 1 0.05332 0.05178 -0.00444 0.07684 0.01173 D15 D16 D17 D18 D19 1 -0.04450 0.03678 0.01911 -0.03712 0.04416 D20 D21 D22 D23 D24 1 0.07535 0.07176 0.05364 0.05005 0.04287 D25 D26 D27 D28 D29 1 0.03928 -0.00264 -0.05264 0.00051 -0.04949 D30 D31 D32 D33 D34 1 -0.07583 -0.06802 -0.04665 -0.00900 -0.01583 D35 D36 D37 D38 D39 1 0.01205 0.04970 0.04287 -0.07928 -0.04163 D40 D41 D42 1 -0.04846 -0.16159 -0.15844 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05888 0.23081 0.00370 -0.35673 2 R2 0.00198 0.03198 0.05285 -0.08536 3 R3 0.00190 -0.00442 -0.01752 -0.05780 4 R4 -0.00042 -0.26767 -0.04990 -0.05608 5 R5 0.00000 0.04062 0.00550 -0.04568 6 R6 0.26078 0.38151 -0.03060 -0.04345 7 R7 -0.00176 0.00273 -0.00424 -0.02110 8 R8 -0.00212 0.00467 -0.02720 -0.00921 9 R9 -0.05957 -0.23160 -0.00119 0.00719 10 R10 -0.00198 -0.03491 0.02311 0.01978 11 R11 -0.00190 0.00156 0.00936 0.02060 12 R12 0.00107 0.25158 0.05435 0.02241 13 R13 0.00000 -0.04206 0.00333 0.02458 14 R14 0.00176 -0.00203 -0.03341 0.02998 15 R15 0.00212 -0.00484 0.00021 0.03680 16 R16 -0.26083 -0.35374 0.07342 0.04194 17 A1 -0.01422 -0.20869 0.00877 0.04437 18 A2 -0.02700 -0.02384 0.00300 0.05329 19 A3 0.01289 -0.17251 0.00345 0.06031 20 A4 -0.06646 -0.01351 0.00569 0.06093 21 A5 0.02592 0.01551 0.06747 0.08030 22 A6 0.04065 -0.00221 0.00405 0.09227 23 A7 -0.04105 -0.01204 -0.00527 0.11128 24 A8 -0.01515 0.03493 0.08062 0.11541 25 A9 0.02688 -0.01762 -0.01096 0.13017 26 A10 -0.01715 -0.12450 0.00533 0.14809 27 A11 -0.00861 0.08906 -0.02837 0.15460 28 A12 0.01470 0.00128 -0.00096 0.25741 29 A13 -0.06179 -0.15411 0.04730 0.31405 30 A14 0.04778 -0.05328 0.00336 0.31918 31 A15 0.01513 0.13927 -0.01899 0.32637 32 A16 0.01389 0.21485 0.00125 0.33636 33 A17 0.02452 0.01813 0.04992 0.34772 34 A18 -0.01024 0.18438 -0.00056 0.38102 35 A19 0.06598 0.01287 -0.00321 0.38172 36 A20 -0.02571 -0.01392 -0.00094 0.38583 37 A21 -0.04037 0.00115 -0.00676 0.38676 38 A22 0.01165 -0.03332 0.01526 0.39884 39 A23 -0.03128 0.01589 0.04898 0.40308 40 A24 -0.01406 -0.00185 0.02731 0.40681 41 A25 0.05933 0.15452 -0.06244 0.46035 42 A26 -0.04528 0.04578 -0.19694 0.68096 43 A27 -0.01421 -0.13365 0.000001000.00000 44 A28 0.04329 0.01151 0.000001000.00000 45 A29 0.02011 0.12845 0.000001000.00000 46 A30 0.01218 -0.09688 0.000001000.00000 47 D1 0.28636 -0.05439 0.000001000.00000 48 D2 0.28146 -0.04659 0.000001000.00000 49 D3 -0.13521 -0.04399 0.000001000.00000 50 D4 -0.14012 -0.03618 0.000001000.00000 51 D5 0.04630 0.16143 0.000001000.00000 52 D6 0.00276 0.00510 0.000001000.00000 53 D7 0.08469 0.06045 0.000001000.00000 54 D8 0.05085 0.15429 0.000001000.00000 55 D9 0.00732 -0.00203 0.000001000.00000 56 D10 0.08924 0.05332 0.000001000.00000 57 D11 0.06963 0.05178 0.000001000.00000 58 D12 0.06822 -0.00444 0.000001000.00000 59 D13 -0.23266 0.07684 0.000001000.00000 60 D14 0.09773 0.01173 0.000001000.00000 61 D15 0.09631 -0.04450 0.000001000.00000 62 D16 -0.20457 0.03678 0.000001000.00000 63 D17 0.09377 0.01911 0.000001000.00000 64 D18 0.09235 -0.03712 0.000001000.00000 65 D19 -0.20853 0.04416 0.000001000.00000 66 D20 -0.01141 0.07535 0.000001000.00000 67 D21 -0.00677 0.07176 0.000001000.00000 68 D22 -0.29038 0.05364 0.000001000.00000 69 D23 -0.28574 0.05005 0.000001000.00000 70 D24 0.14201 0.04287 0.000001000.00000 71 D25 0.14666 0.03928 0.000001000.00000 72 D26 0.00158 -0.00264 0.000001000.00000 73 D27 -0.08897 -0.05264 0.000001000.00000 74 D28 -0.00273 0.00051 0.000001000.00000 75 D29 -0.09328 -0.04949 0.000001000.00000 76 D30 0.01022 -0.07583 0.000001000.00000 77 D31 0.00532 -0.06802 0.000001000.00000 78 D32 -0.07068 -0.04665 0.000001000.00000 79 D33 -0.09646 -0.00900 0.000001000.00000 80 D34 -0.09808 -0.01583 0.000001000.00000 81 D35 -0.06803 0.01205 0.000001000.00000 82 D36 -0.09382 0.04970 0.000001000.00000 83 D37 -0.09543 0.04287 0.000001000.00000 84 D38 0.23536 -0.07928 0.000001000.00000 85 D39 0.20957 -0.04163 0.000001000.00000 86 D40 0.20796 -0.04846 0.000001000.00000 87 D41 -0.04618 -0.16159 0.000001000.00000 88 D42 -0.05049 -0.15844 0.000001000.00000 RFO step: Lambda0=3.839665005D-05 Lambda=-2.01514697D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.00364800 RMS(Int)= 0.65934715 Iteration 2 RMS(Cart)= 0.03168628 RMS(Int)= 0.65096521 Iteration 3 RMS(Cart)= 0.00081205 RMS(Int)= 0.60834301 Iteration 4 RMS(Cart)= 0.00073774 RMS(Int)= 0.56582406 Iteration 5 RMS(Cart)= 0.00072637 RMS(Int)= 0.52490434 Iteration 6 RMS(Cart)= 0.00072502 RMS(Int)= 0.48992061 Iteration 7 RMS(Cart)= 0.00051910 RMS(Int)= 0.47086188 Iteration 8 RMS(Cart)= 0.00021111 RMS(Int)= 0.46481064 Iteration 9 RMS(Cart)= 0.00015385 RMS(Int)= 0.46057633 Iteration 10 RMS(Cart)= 0.00013663 RMS(Int)= 0.45686212 Iteration 11 RMS(Cart)= 0.00012919 RMS(Int)= 0.45336780 Iteration 12 RMS(Cart)= 0.00012554 RMS(Int)= 0.44997664 Iteration 13 RMS(Cart)= 0.00012376 RMS(Int)= 0.44662588 Iteration 14 RMS(Cart)= 0.00012311 RMS(Int)= 0.44326970 Iteration 15 RMS(Cart)= 0.00012327 RMS(Int)= 0.43986156 Iteration 16 RMS(Cart)= 0.00012428 RMS(Int)= 0.43633591 Iteration 17 RMS(Cart)= 0.00012571 RMS(Int)= 0.43256601 Iteration 18 RMS(Cart)= 0.00012831 RMS(Int)= 0.42818714 Iteration 19 RMS(Cart)= 0.00013288 RMS(Int)= 0.41996954 Iteration 20 RMS(Cart)= 0.00014941 RMS(Int)= 0.33184767 Iteration 21 RMS(Cart)= 0.00000043 RMS(Int)= 0.33184560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68781 -0.02445 0.00000 0.00662 0.00071 2.68852 R2 2.03328 0.01207 0.00000 0.00064 0.00064 2.03392 R3 2.04177 0.04139 0.00000 0.01262 0.01262 2.05439 R4 2.62223 -0.06915 0.00000 -0.04201 -0.03615 2.58608 R5 2.03777 -0.02473 0.00000 -0.00145 -0.00144 2.03633 R6 4.59696 0.08553 0.00000 0.07237 0.07250 4.66946 R7 2.03957 -0.00231 0.00000 -0.00121 -0.00121 2.03836 R8 2.03825 -0.00435 0.00000 -0.00208 -0.00207 2.03617 R9 2.68813 -0.02230 0.00000 0.01112 0.00610 2.69422 R10 2.03208 0.01333 0.00000 0.00088 0.00088 2.03296 R11 2.04138 0.04206 0.00000 0.01252 0.01252 2.05391 R12 2.61851 -0.06951 0.00000 -0.04499 -0.03804 2.58047 R13 2.03870 -0.02409 0.00000 -0.00042 -0.00042 2.03828 R14 2.03950 -0.00212 0.00000 -0.00116 -0.00116 2.03833 R15 2.03826 -0.00411 0.00000 -0.00191 -0.00191 2.03635 R16 4.59916 0.08768 0.00000 0.08064 0.07973 4.67889 A1 3.13648 0.03097 0.00000 0.09055 0.00507 3.14155 A2 2.06330 -0.04749 0.00000 -0.02677 -0.06063 2.00267 A3 1.07348 0.07661 0.00000 0.11193 0.06544 1.13892 A4 2.18546 0.02633 0.00000 -0.00904 0.00065 2.18611 A5 2.09229 0.00181 0.00000 0.02046 0.01520 2.10749 A6 2.00498 -0.02854 0.00000 -0.01165 -0.01634 1.98864 A7 1.33971 0.01327 0.00000 0.00005 -0.01112 1.32859 A8 2.13289 -0.00635 0.00000 0.00223 0.00934 2.14222 A9 2.11283 0.00066 0.00000 -0.00321 -0.00724 2.10559 A10 1.93881 -0.02489 0.00000 0.00036 -0.00423 1.93458 A11 1.78730 0.00293 0.00000 -0.02201 -0.00993 1.77737 A12 1.97159 0.00850 0.00000 0.00875 0.00684 1.97843 A13 1.51784 0.03239 0.00000 0.00973 0.03094 1.54879 A14 1.63171 -0.06239 0.00000 -0.09380 -0.03885 1.59286 A15 2.67599 0.01344 0.00000 0.01710 0.02787 2.70386 A16 3.13335 0.03115 0.00000 0.08720 0.00787 3.14122 A17 2.08409 -0.04851 0.00000 -0.02946 -0.06096 2.02313 A18 1.04973 0.07784 0.00000 0.11160 0.06871 1.11844 A19 2.19095 0.02618 0.00000 -0.00993 0.00062 2.19157 A20 2.08875 0.00162 0.00000 0.02057 0.01489 2.10364 A21 2.00301 -0.02821 0.00000 -0.01088 -0.01599 1.98702 A22 2.12108 -0.00551 0.00000 0.00432 0.01177 2.13285 A23 2.09846 0.00119 0.00000 -0.00254 -0.00650 2.09195 A24 1.98009 0.00817 0.00000 0.00840 0.00631 1.98640 A25 1.51242 0.03202 0.00000 0.00647 0.02877 1.54119 A26 1.63408 -0.06170 0.00000 -0.09331 -0.03368 1.60040 A27 2.70379 0.01337 0.00000 0.01829 0.03031 2.73410 A28 1.34432 0.01286 0.00000 -0.00003 -0.01177 1.33254 A29 1.94857 -0.02604 0.00000 -0.00429 -0.00847 1.94009 A30 1.81050 0.00345 0.00000 -0.02009 -0.00825 1.80226 D1 -1.55238 -0.00813 0.00000 0.01898 1.86367 0.31129 D2 1.62348 0.00761 0.00000 0.02782 1.87892 -2.78079 D3 -1.20791 -0.02116 0.00000 -0.00387 -0.00827 -1.21618 D4 1.96795 -0.00542 0.00000 0.00497 0.00698 1.97493 D5 -1.83636 0.03835 0.00000 0.00387 0.02079 -1.81557 D6 0.02719 0.01705 0.00000 0.00420 0.00859 0.03578 D7 2.75985 0.02732 0.00000 0.02925 0.03760 2.79745 D8 1.27249 0.02377 0.00000 -0.00402 0.00699 1.27947 D9 3.13603 0.00247 0.00000 -0.00368 -0.00522 3.13082 D10 -0.41449 0.01274 0.00000 0.02137 0.02379 -0.39070 D11 0.06089 0.01444 0.00000 0.02451 0.02293 0.08382 D12 -3.07854 0.00602 0.00000 0.00130 0.02114 -3.05740 D13 3.05945 -0.02566 0.00000 -0.01468 -0.01141 3.04804 D14 -2.02899 0.01587 0.00000 0.02211 0.01605 -2.01293 D15 1.11477 0.00746 0.00000 -0.00109 0.01426 1.12903 D16 0.96958 -0.02422 0.00000 -0.01707 -0.01829 0.95129 D17 2.14479 0.01628 0.00000 0.02441 0.01576 2.16054 D18 -0.99464 0.00786 0.00000 0.00120 0.01396 -0.98068 D19 -1.13983 -0.02382 0.00000 -0.01477 -0.01859 -1.15842 D20 1.86421 -0.03709 0.00000 -0.02088 -0.01822 1.84599 D21 -1.24234 -0.02141 0.00000 -0.01202 -0.00342 -1.24576 D22 -1.54247 -0.00827 0.00000 0.01742 -1.17493 -2.71740 D23 1.63416 0.00741 0.00000 0.02628 -1.16012 0.47404 D24 -1.20385 -0.02057 0.00000 -0.00456 -0.00850 -1.21235 D25 1.97278 -0.00489 0.00000 0.00429 0.00630 1.97908 D26 0.05219 0.01642 0.00000 0.00289 0.00685 0.05904 D27 2.73801 0.02841 0.00000 0.03122 0.03938 2.77739 D28 -3.12293 0.00188 0.00000 -0.00502 -0.00656 -3.12949 D29 -0.43711 0.01388 0.00000 0.02331 0.02597 -0.41114 D30 1.87424 -0.03641 0.00000 -0.01846 -0.01619 1.85805 D31 -1.23308 -0.02067 0.00000 -0.00962 -0.00095 -1.23403 D32 0.05853 0.01431 0.00000 0.02624 0.02353 0.08205 D33 -2.01966 0.01493 0.00000 0.02141 0.01417 -2.00549 D34 2.12497 0.01707 0.00000 0.02621 0.01622 2.14118 D35 -3.08163 0.00544 0.00000 0.00054 0.02204 -3.05959 D36 1.12337 0.00606 0.00000 -0.00429 0.01268 1.13605 D37 -1.01519 0.00820 0.00000 0.00050 0.01473 -1.00046 D38 3.07633 -0.02430 0.00000 -0.01091 -0.00757 3.06877 D39 0.99814 -0.02367 0.00000 -0.01573 -0.01692 0.98122 D40 -1.14041 -0.02154 0.00000 -0.01094 -0.01488 -1.15529 D41 -1.82613 0.03940 0.00000 0.00814 0.02430 -1.80183 D42 1.28194 0.02487 0.00000 0.00023 0.01089 1.29282 Item Value Threshold Converged? Maximum Force 0.087685 0.000450 NO RMS Force 0.030306 0.000300 NO Maximum Displacement 0.117121 0.001800 NO RMS Displacement 0.035237 0.001200 NO Predicted change in Energy=-6.442600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057746 -0.435940 0.152185 2 6 0 0.126752 0.085129 1.463114 3 6 0 1.320242 0.503006 1.986314 4 6 0 0.940151 -1.691718 3.056087 5 6 0 -0.219027 -1.852563 2.241769 6 6 0 -0.322013 -2.681374 1.161430 7 1 0 -0.197272 -0.830148 -0.839564 8 1 0 0.057703 0.291782 -0.647163 9 1 0 -0.696914 0.138187 2.155887 10 1 0 2.238355 0.500145 1.420140 11 1 0 1.345646 1.162558 2.837985 12 1 0 1.814595 -1.570230 3.670845 13 1 0 1.204275 -2.541796 3.679719 14 1 0 -1.103322 -1.262694 2.424746 15 1 0 0.479145 -3.339087 0.863063 16 1 0 -1.293557 -2.994732 0.816301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422704 0.000000 3 C 2.478810 1.368495 0.000000 4 C 3.317443 2.521184 2.470972 0.000000 5 C 2.529663 2.116724 2.825476 1.425721 0.000000 6 C 2.475962 2.818855 3.676644 2.482378 1.365528 7 H 1.076306 2.499009 3.473577 4.148751 3.246601 8 H 1.087136 2.121495 2.928109 4.292675 3.608424 9 H 2.180133 1.077579 2.056883 2.615129 2.049107 10 H 2.784967 2.152429 1.078653 3.027527 3.499862 11 H 3.426110 2.129983 1.077496 2.891174 3.448859 12 H 4.144061 3.234672 2.716678 1.075796 2.501517 13 H 4.297769 3.602101 3.485956 1.086881 2.137412 14 H 2.634632 2.062631 3.030443 2.181384 1.078612 15 H 3.036752 3.494209 4.090332 2.781313 2.144301 16 H 2.918167 3.452708 4.520515 3.421102 2.119228 6 7 8 9 10 6 C 0.000000 7 H 2.728841 0.000000 8 H 3.500693 1.166516 0.000000 9 H 3.013208 3.187482 2.906910 0.000000 10 H 4.092002 3.578858 3.012043 3.047645 0.000000 11 H 4.513063 4.458233 3.816190 2.384669 1.801667 12 H 3.478059 4.993908 5.019856 3.394329 3.087345 13 H 2.948019 5.031698 5.297707 3.622002 3.927903 14 H 2.054036 3.415221 3.633318 1.483213 3.909430 15 H 1.078639 3.106646 3.954947 3.891779 4.259678 16 H 1.077592 2.937542 3.843021 3.459141 5.005316 11 12 13 14 15 11 H 0.000000 12 H 2.895117 0.000000 13 H 3.801413 1.147392 0.000000 14 H 3.471320 3.187723 2.921655 0.000000 15 H 4.991588 3.577138 3.015798 3.042114 0.000000 16 H 5.323126 4.454013 3.826680 2.371337 1.806443 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 -0.636684 -1.533729 -0.148140 2 6 0 -1.014392 -0.289921 0.430102 3 6 0 -1.697406 0.705694 -0.214119 4 6 0 0.630197 1.532283 -0.145458 5 6 0 1.022145 0.287166 0.427900 6 6 0 1.696504 -0.708186 -0.219542 7 1 0 -0.350947 -2.474677 -0.585639 8 1 0 -1.462990 -2.209688 -0.353476 9 1 0 -0.729225 -0.042302 1.439330 10 1 0 -2.041770 0.612628 -1.232080 11 1 0 -2.218237 1.465182 0.345264 12 1 0 0.334441 2.471968 -0.577729 13 1 0 1.436296 2.224201 -0.375161 14 1 0 0.751588 0.041964 1.442827 15 1 0 2.041030 -0.602107 -1.236160 16 1 0 2.237628 -1.447020 0.348362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5068106 3.5556456 2.2434976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0783600546 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) = -231.087328387 A.U. after 16 cycles Convg = 0.9140D-08 -V/T = 1.9997 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002018988 0.059991980 -0.042501286 2 6 0.003238887 0.054599113 -0.022974581 3 6 -0.007941425 0.031084801 -0.047202928 4 6 0.001458960 -0.055905886 0.039460912 5 6 -0.013121117 -0.051688779 0.027189031 6 6 0.013644903 -0.035855883 0.049189505 7 1 -0.064244871 -0.081246420 0.031169449 8 1 0.073768982 0.060481455 0.017973219 9 1 0.014704378 0.020309174 -0.008213274 10 1 -0.004539025 -0.004242302 -0.003433887 11 1 -0.002282038 -0.019558926 0.011127684 12 1 -0.006718949 0.109641252 0.006169305 13 1 -0.015395476 -0.085685769 -0.048338239 14 1 0.001054416 -0.026919306 0.001047636 15 1 0.002671115 0.005375392 0.002263938 16 1 0.001682271 0.019620104 -0.012926485 ------------------------------------------------------------------- Cartesian Forces: Max 0.109641252 RMS 0.038207092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070655010 RMS 0.023809241 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.01873 -0.07340 -0.04726 -0.04141 -0.03754 Eigenvalues --- -0.28530 -0.01121 -0.00916 0.00639 0.00904 Eigenvalues --- 0.01982 0.02091 0.02381 0.02624 0.03408 Eigenvalues --- 0.03623 0.04169 0.04454 0.06008 0.06086 Eigenvalues --- 0.07892 0.08814 0.11069 0.11176 0.12879 Eigenvalues --- 0.14382 0.15431 0.24733 0.31404 0.31761 Eigenvalues --- 0.32078 0.33516 0.34682 0.38097 0.38171 Eigenvalues --- 0.38298 0.38670 0.38930 0.40205 0.40632 Eigenvalues --- 0.45894 0.66819 999.999941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00004 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06152 -0.00233 -0.00115 -0.00893 0.00007 R6 R7 R8 R9 R10 1 -0.24687 0.00168 0.00194 0.06526 0.00165 R11 R12 R13 R14 R15 1 0.00270 -0.00228 0.00019 -0.00191 -0.00237 R16 A1 A2 A3 A4 1 0.26563 0.14540 0.02817 -0.02187 0.01658 A5 A6 A7 A8 A9 1 0.00307 -0.02000 0.04872 0.00471 -0.01713 A10 A11 A12 A13 A14 1 0.01783 0.00092 -0.01233 0.04758 -0.06577 A15 A16 A17 A18 A19 1 -0.00660 0.12311 -0.01908 0.02702 -0.02191 A20 A21 A22 A23 A24 1 0.00665 0.01566 -0.00048 0.01781 0.01515 A25 A26 A27 A28 A29 1 -0.06069 0.06418 0.01493 -0.04135 -0.02134 A30 D1 D2 D3 D4 1 -0.01688 0.22585 0.23553 0.10899 0.11867 D5 D6 D7 D8 D9 1 -0.05038 -0.00036 -0.08251 -0.05899 -0.00896 D10 D11 D12 D13 D14 1 -0.09112 -0.02873 -0.15052 0.23424 -0.04709 D15 D16 D17 D18 D19 1 -0.16888 0.21588 -0.04161 -0.16339 0.22136 D20 D21 D22 D23 D24 1 0.00728 -0.00374 0.23242 0.22140 -0.11473 D25 D26 D27 D28 D29 1 -0.12575 -0.00455 0.09013 0.00569 0.10036 D30 D31 D32 D33 D34 1 -0.00300 0.00668 0.02397 0.03591 0.03929 D35 D36 D37 D38 D39 1 0.16939 0.18134 0.18472 -0.23855 -0.22661 D40 D41 D42 1 -0.22323 0.04486 0.05510 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06152 -0.06152 0.00469 -0.01873 2 R2 0.00233 -0.00233 -0.01053 -0.07340 3 R3 0.00115 -0.00115 0.02256 -0.04726 4 R4 0.00893 -0.00893 0.00035 -0.04141 5 R5 -0.00007 0.00007 0.00147 -0.03754 6 R6 0.24687 -0.24687 -0.00337 -0.28530 7 R7 -0.00168 0.00168 0.02016 -0.01121 8 R8 -0.00194 0.00194 -0.00747 -0.00916 9 R9 -0.06526 0.06526 -0.01022 0.00639 10 R10 -0.00165 0.00165 -0.02244 0.00904 11 R11 -0.00270 0.00270 -0.00155 0.01982 12 R12 0.00228 -0.00228 0.01805 0.02091 13 R13 -0.00019 0.00019 0.00123 0.02381 14 R14 0.00191 -0.00191 -0.00049 0.02624 15 R15 0.00237 -0.00237 0.00642 0.03408 16 R16 -0.26563 0.26563 0.00265 0.03623 17 A1 -0.14540 0.14540 0.01579 0.04169 18 A2 -0.02817 0.02817 0.01518 0.04454 19 A3 0.02187 -0.02187 0.00182 0.06008 20 A4 -0.01658 0.01658 0.00299 0.06086 21 A5 -0.00307 0.00307 0.01560 0.07892 22 A6 0.02000 -0.02000 0.00323 0.08814 23 A7 -0.04872 0.04872 0.00490 0.11069 24 A8 -0.00471 0.00471 -0.04229 0.11176 25 A9 0.01713 -0.01713 -0.00396 0.12879 26 A10 -0.01783 0.01783 -0.00068 0.14382 27 A11 -0.00092 0.00092 -0.01223 0.15431 28 A12 0.01233 -0.01233 -0.00137 0.24733 29 A13 -0.04758 0.04758 0.02017 0.31404 30 A14 0.06577 -0.06577 0.00056 0.31761 31 A15 0.00660 -0.00660 0.00448 0.32078 32 A16 -0.12311 0.12311 0.00038 0.33516 33 A17 0.01908 -0.01908 0.02140 0.34682 34 A18 -0.02702 0.02702 -0.00048 0.38097 35 A19 0.02191 -0.02191 -0.00116 0.38171 36 A20 -0.00665 0.00665 0.00218 0.38298 37 A21 -0.01566 0.01566 -0.00272 0.38670 38 A22 0.00048 -0.00048 0.00196 0.38930 39 A23 -0.01781 0.01781 0.01925 0.40205 40 A24 -0.01515 0.01515 0.01307 0.40632 41 A25 0.06069 -0.06069 -0.02067 0.45894 42 A26 -0.06418 0.06418 -0.07607 0.66819 43 A27 -0.01493 0.01493 0.00000 999.99994 44 A28 0.04135 -0.04135 0.000001000.00000 45 A29 0.02134 -0.02134 0.000001000.00000 46 A30 0.01688 -0.01688 0.000001000.00000 47 D1 -0.22585 0.22585 0.000001000.00000 48 D2 -0.23553 0.23553 0.000001000.00000 49 D3 -0.10899 0.10899 0.000001000.00000 50 D4 -0.11867 0.11867 0.000001000.00000 51 D5 0.05038 -0.05038 0.000001000.00000 52 D6 0.00036 -0.00036 0.000001000.00000 53 D7 0.08251 -0.08251 0.000001000.00000 54 D8 0.05899 -0.05899 0.000001000.00000 55 D9 0.00896 -0.00896 0.000001000.00000 56 D10 0.09112 -0.09112 0.000001000.00000 57 D11 0.02873 -0.02873 0.000001000.00000 58 D12 0.15052 -0.15052 0.000001000.00000 59 D13 -0.23424 0.23424 0.000001000.00000 60 D14 0.04709 -0.04709 0.000001000.00000 61 D15 0.16888 -0.16888 0.000001000.00000 62 D16 -0.21588 0.21588 0.000001000.00000 63 D17 0.04161 -0.04161 0.000001000.00000 64 D18 0.16339 -0.16339 0.000001000.00000 65 D19 -0.22136 0.22136 0.000001000.00000 66 D20 -0.00728 0.00728 0.000001000.00000 67 D21 0.00374 -0.00374 0.000001000.00000 68 D22 -0.23242 0.23242 0.000001000.00000 69 D23 -0.22140 0.22140 0.000001000.00000 70 D24 0.11473 -0.11473 0.000001000.00000 71 D25 0.12575 -0.12575 0.000001000.00000 72 D26 0.00455 -0.00455 0.000001000.00000 73 D27 -0.09013 0.09013 0.000001000.00000 74 D28 -0.00569 0.00569 0.000001000.00000 75 D29 -0.10036 0.10036 0.000001000.00000 76 D30 0.00300 -0.00300 0.000001000.00000 77 D31 -0.00668 0.00668 0.000001000.00000 78 D32 -0.02397 0.02397 0.000001000.00000 79 D33 -0.03591 0.03591 0.000001000.00000 80 D34 -0.03929 0.03929 0.000001000.00000 81 D35 -0.16939 0.16939 0.000001000.00000 82 D36 -0.18134 0.18134 0.000001000.00000 83 D37 -0.18472 0.18472 0.000001000.00000 84 D38 0.23855 -0.23855 0.000001000.00000 85 D39 0.22661 -0.22661 0.000001000.00000 86 D40 0.22323 -0.22323 0.000001000.00000 87 D41 -0.04486 0.04486 0.000001000.00000 88 D42 -0.05510 0.05510 0.000001000.00004 RFO step: Lambda0=1.108348648D-03 Lambda=-7.93920519D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.151 SLEqS1 Cycle: 181 Max:0.329106E-03 RMS: 43.1334 Conv:0.179993E-03 Iteration 1 RMS(Cart)= 0.00463613 RMS(Int)= 0.47306832 Iteration 2 RMS(Cart)= 0.04321281 RMS(Int)= 0.46851139 Iteration 3 RMS(Cart)= 0.00178871 RMS(Int)= 0.46767023 Iteration 4 RMS(Cart)= 0.00024119 RMS(Int)= 0.46752895 Iteration 5 RMS(Cart)= 0.00004424 RMS(Int)= 0.46750254 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.46749756 Iteration 7 RMS(Cart)= 0.00000148 RMS(Int)= 0.46749660 Iteration 8 RMS(Cart)= 0.00000027 RMS(Int)= 0.46749638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68852 -0.02153 0.00000 -0.00557 -0.01025 2.67827 R2 2.03392 0.00937 0.00000 0.00367 0.00367 2.03759 R3 2.05439 0.03510 0.00000 0.00531 0.00531 2.05970 R4 2.58608 -0.04505 0.00000 -0.01396 -0.02121 2.56487 R5 2.03633 -0.01552 0.00000 0.00745 0.00745 2.04378 R6 4.66946 0.06805 0.00000 0.01471 0.01700 4.68645 R7 2.03836 -0.00205 0.00000 -0.00104 -0.00104 2.03732 R8 2.03617 -0.00323 0.00000 0.00046 0.00046 2.03664 R9 2.69422 -0.02158 0.00000 -0.00816 -0.00122 2.69300 R10 2.03296 0.01045 0.00000 0.00342 0.00342 2.03638 R11 2.05391 0.03554 0.00000 0.01125 0.01125 2.06515 R12 2.58047 -0.04546 0.00000 -0.00396 0.00043 2.58090 R13 2.03828 -0.01541 0.00000 0.00429 0.00429 2.04257 R14 2.03833 -0.00192 0.00000 -0.00054 -0.00054 2.03779 R15 2.03635 -0.00308 0.00000 0.00042 0.00042 2.03677 R16 4.67889 0.07066 0.00000 -0.01069 -0.01275 4.66614 A1 3.14155 0.02522 0.00000 0.03960 -0.01019 3.13136 A2 2.00267 -0.04911 0.00000 0.01215 0.01445 2.01712 A3 1.13892 0.05020 0.00000 -0.01044 -0.01368 1.12524 A4 2.18611 0.02035 0.00000 -0.00132 0.00247 2.18858 A5 2.10749 0.00019 0.00000 0.04478 0.04448 2.15197 A6 1.98864 -0.02112 0.00000 -0.04423 -0.04607 1.94257 A7 1.32859 0.00550 0.00000 -0.03206 -0.05015 1.27844 A8 2.14222 -0.00115 0.00000 0.02698 0.02968 2.17190 A9 2.10559 -0.00204 0.00000 -0.02108 -0.01911 2.08649 A10 1.93458 -0.02061 0.00000 0.00230 0.00831 1.94289 A11 1.77737 0.00442 0.00000 0.00968 0.01640 1.79377 A12 1.97843 0.00663 0.00000 0.00075 -0.00197 1.97646 A13 1.54879 0.03014 0.00000 0.03378 0.03328 1.58207 A14 1.59286 -0.02693 0.00000 -0.02421 -0.02685 1.56601 A15 2.70386 0.01973 0.00000 -0.03457 -0.03692 2.66695 A16 3.14122 -0.02163 0.00000 -0.06458 -0.06489 3.07633 A17 2.02313 -0.05130 0.00000 -0.00414 -0.00225 2.02088 A18 1.11844 0.04988 0.00000 -0.00006 0.00436 1.12280 A19 2.19157 0.02162 0.00000 -0.00790 -0.00660 2.18497 A20 2.10364 -0.00085 0.00000 0.04820 0.04742 2.15106 A21 1.98702 -0.02134 0.00000 -0.04131 -0.04210 1.94492 A22 2.13285 0.00010 0.00000 0.02149 0.02026 2.15310 A23 2.09195 -0.00195 0.00000 -0.01478 -0.01241 2.07955 A24 1.98640 0.00632 0.00000 -0.00124 -0.00191 1.98449 A25 1.54119 0.02932 0.00000 0.04757 0.03669 1.57788 A26 1.60040 -0.02872 0.00000 -0.04662 -0.03624 1.56416 A27 2.73410 0.01880 0.00000 -0.06510 -0.05971 2.67439 A28 1.33254 0.00545 0.00000 -0.03570 -0.03958 1.29297 A29 1.94009 -0.02194 0.00000 0.01858 0.02044 1.96053 A30 1.80226 0.00471 0.00000 0.00213 0.00281 1.80507 D1 0.31129 -0.00779 0.00000 -0.01476 -3.10514 -2.79385 D2 -2.78079 0.00780 0.00000 0.00643 3.11467 0.33388 D3 -1.21618 -0.01697 0.00000 0.02401 0.06637 -1.14981 D4 1.97493 -0.00138 0.00000 0.04520 0.00300 1.97793 D5 -1.81557 0.03606 0.00000 0.02143 -0.01465 -1.83022 D6 0.03578 0.01488 0.00000 0.00306 -0.03841 -0.00263 D7 2.79745 0.02732 0.00000 0.02433 -0.01026 2.78719 D8 1.27947 0.02184 0.00000 0.00366 0.04434 1.32381 D9 3.13082 0.00066 0.00000 -0.01471 0.02058 -3.13179 D10 -0.39070 0.01311 0.00000 0.00657 0.04873 -0.34197 D11 0.08382 0.00371 0.00000 0.03156 0.03044 0.11426 D12 -3.05740 0.02510 0.00000 0.09544 0.09502 -2.96239 D13 3.04804 -0.01930 0.00000 -0.02099 -0.02118 3.02686 D14 -2.01293 0.00197 0.00000 0.01230 0.01360 -1.99933 D15 1.12903 0.02337 0.00000 0.07618 0.07818 1.20720 D16 0.95129 -0.02103 0.00000 -0.04025 -0.03802 0.91327 D17 2.16054 0.00142 0.00000 0.00483 0.00230 2.16285 D18 -0.98068 0.02282 0.00000 0.06871 0.06687 -0.91381 D19 -1.15842 -0.02158 0.00000 -0.04772 -0.04932 -1.20774 D20 1.84599 -0.02188 0.00000 -0.00280 -0.00502 1.84097 D21 -1.24576 -0.00632 0.00000 0.02446 0.02317 -1.22259 D22 -2.71740 -0.00780 0.00000 -0.05453 -0.05477 -2.77217 D23 0.47404 0.00776 0.00000 -0.02727 -0.02658 0.44746 D24 -1.21235 -0.01677 0.00000 0.02766 0.02720 -1.18515 D25 1.97908 -0.00121 0.00000 0.05492 0.05540 2.03448 D26 0.05904 0.01431 0.00000 0.00344 0.00242 0.06146 D27 2.77739 0.02831 0.00000 0.01828 0.01879 2.79618 D28 -3.12949 0.00007 0.00000 -0.02004 -0.02074 3.13296 D29 -0.41114 0.01407 0.00000 -0.00519 -0.00437 -0.41551 D30 1.85805 -0.02104 0.00000 -0.01572 0.01709 1.87514 D31 -1.23403 -0.00544 0.00000 0.00547 -0.04628 -1.28031 D32 0.08205 0.00228 0.00000 0.03350 0.04452 0.12658 D33 -2.00549 -0.00081 0.00000 0.02249 0.03641 -1.96909 D34 2.14118 0.00030 0.00000 0.01292 0.02595 2.16713 D35 -3.05959 0.02750 0.00000 0.07311 0.05480 -3.00479 D36 1.13605 0.02441 0.00000 0.06210 0.04668 1.18273 D37 -1.00046 0.02552 0.00000 0.05253 0.03622 -0.96424 D38 3.06877 -0.01746 0.00000 -0.03402 -0.03585 3.03292 D39 0.98122 -0.02055 0.00000 -0.04503 -0.04396 0.93725 D40 -1.15529 -0.01944 0.00000 -0.05460 -0.05443 -1.20971 D41 -1.80183 0.03710 0.00000 0.00373 0.00323 -1.79860 D42 1.29282 0.02287 0.00000 -0.01975 -0.01994 1.27289 Item Value Threshold Converged? Maximum Force 0.070655 0.000450 NO RMS Force 0.023809 0.000300 NO Maximum Displacement 0.171811 0.001800 NO RMS Displacement 0.048136 0.001200 NO Predicted change in Energy=-4.292294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071036 -0.442520 0.201211 2 6 0 0.153048 0.083479 1.498049 3 6 0 1.346742 0.520577 1.973682 4 6 0 0.919109 -1.681566 3.031001 5 6 0 -0.234341 -1.867447 2.215007 6 6 0 -0.313259 -2.711643 1.144312 7 1 0 -0.252297 -0.840579 -0.784341 8 1 0 0.061715 0.260505 -0.621048 9 1 0 -0.629241 0.196637 2.236226 10 1 0 2.266636 0.513437 1.411500 11 1 0 1.369499 1.189954 2.818042 12 1 0 1.748877 -1.516443 3.698425 13 1 0 1.208232 -2.536438 3.647350 14 1 0 -1.142918 -1.294146 2.333827 15 1 0 0.489105 -3.367272 0.845635 16 1 0 -1.282857 -3.026008 0.793979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417278 0.000000 3 C 2.465624 1.357272 0.000000 4 C 3.243968 2.460117 2.479965 0.000000 5 C 2.472339 2.114288 2.874147 1.425076 0.000000 6 C 2.469216 2.855745 3.727023 2.477777 1.365753 7 H 1.078249 2.495495 3.466463 4.078760 3.170311 8 H 1.089944 2.128439 2.907156 4.224242 3.557954 9 H 2.204858 1.081520 2.019498 2.560605 2.101627 10 H 2.800601 2.158613 1.078102 3.042474 3.545295 11 H 3.404103 2.108654 1.077742 2.914418 3.504804 12 H 4.086061 3.154057 2.699241 1.077607 2.501377 13 H 4.230471 3.549207 3.487934 1.092833 2.140133 14 H 2.534215 2.067826 3.101827 2.210905 1.080882 15 H 3.046836 3.527926 4.138043 2.793265 2.155929 16 H 2.914497 3.496634 4.569984 3.414739 2.112101 6 7 8 9 10 6 C 0.000000 7 H 2.687806 0.000000 8 H 3.477178 1.156570 0.000000 9 H 3.122533 3.215856 2.940326 0.000000 10 H 4.138646 3.605565 3.009469 3.027645 0.000000 11 H 4.566783 4.441898 3.794933 2.306545 1.800248 12 H 3.493480 4.955470 4.966076 3.275380 3.101372 13 H 2.934421 4.964772 5.230355 3.582914 3.926955 14 H 2.027949 3.274432 3.549559 1.579817 3.967758 15 H 1.078353 3.096881 3.936316 3.985710 4.305777 16 H 1.077812 2.886044 3.822479 3.590645 5.050535 11 12 13 14 15 11 H 0.000000 12 H 2.871164 0.000000 13 H 3.820962 1.155550 0.000000 14 H 3.566154 3.205312 2.965896 0.000000 15 H 5.043192 3.626431 3.009491 3.029202 0.000000 16 H 5.376445 4.461615 3.819283 2.321651 1.805264 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 -0.453336 -1.555886 -0.120669 2 6 0 -0.985844 -0.359490 0.421317 3 6 0 -1.792542 0.511060 -0.237141 4 6 0 0.452506 1.559032 -0.128773 5 6 0 0.999551 0.367389 0.429412 6 6 0 1.787450 -0.525449 -0.239421 7 1 0 -0.046458 -2.469872 -0.522787 8 1 0 -1.183051 -2.328750 -0.361867 9 1 0 -0.801281 -0.033595 1.435918 10 1 0 -2.118739 0.387794 -1.257291 11 1 0 -2.403724 1.198299 0.324720 12 1 0 0.031867 2.484838 -0.485403 13 1 0 1.173595 2.340562 -0.380815 14 1 0 0.777415 0.025678 1.430509 15 1 0 2.118077 -0.379735 -1.255442 16 1 0 2.405591 -1.205167 0.324107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6483159 3.4924605 2.2497944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5209751645 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) = -231.105911920 A.U. after 18 cycles Convg = 0.9950D-08 -V/T = 1.9998 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001879708 0.055590891 -0.044443738 2 6 -0.005311195 0.060595921 -0.029801806 3 6 0.003611677 0.030413667 -0.036993049 4 6 0.000064866 -0.061485469 0.039902326 5 6 -0.008478963 -0.049792125 0.031290340 6 6 0.013586101 -0.035123857 0.041969954 7 1 -0.069222440 -0.076845934 0.034894027 8 1 0.077280190 0.057631822 0.017670507 9 1 0.009760612 0.008199095 -0.007433441 10 1 -0.005356722 -0.004921874 -0.004485333 11 1 -0.000319589 -0.018178918 0.010965265 12 1 -0.016811923 0.109298142 0.008406249 13 1 -0.009766663 -0.082115606 -0.054514088 14 1 0.003883054 -0.017424193 0.001960406 15 1 0.003003109 0.005666091 0.003555924 16 1 0.002198179 0.018492347 -0.012943543 ------------------------------------------------------------------- Cartesian Forces: Max 0.109298142 RMS 0.037999126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064854671 RMS 0.022367668 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- -0.30335 -0.07397 -0.04789 -0.04641 -0.03765 Eigenvalues --- -0.02635 -0.00841 -0.00513 -0.00093 0.01849 Eigenvalues --- 0.02006 0.02265 0.02397 0.02516 0.03271 Eigenvalues --- 0.03537 0.04175 0.04914 0.06004 0.06080 Eigenvalues --- 0.08116 0.08985 0.10985 0.11055 0.12881 Eigenvalues --- 0.14592 0.15380 0.25250 0.31404 0.31807 Eigenvalues --- 0.32236 0.33543 0.34602 0.38097 0.38170 Eigenvalues --- 0.38347 0.38671 0.38963 0.40187 0.40617 Eigenvalues --- 0.45889 0.668171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26608 0.03126 -0.01304 -0.23435 0.04138 R6 R7 R8 R9 R10 1 0.36329 0.00233 0.00465 -0.26483 -0.03377 R11 R12 R13 R14 R15 1 0.01066 0.21600 -0.04302 -0.00163 -0.00478 R16 A1 A2 A3 A4 1 -0.33040 -0.12975 0.05487 -0.04504 -0.04005 A5 A6 A7 A8 A9 1 0.02789 0.01206 -0.01729 0.02376 -0.00534 A10 A11 A12 A13 A14 1 -0.12846 0.09620 0.00026 -0.14208 0.12306 A15 A16 A17 A18 A19 1 0.21271 0.13567 -0.06459 0.05978 0.03753 A20 A21 A22 A23 A24 1 -0.02401 -0.01428 -0.02312 0.00436 -0.00069 A25 A26 A27 A28 A29 1 0.14169 -0.13517 -0.20385 0.01295 0.13577 A30 D1 D2 D3 D4 1 -0.10460 0.00896 -0.00065 -0.02092 -0.03053 D5 D6 D7 D8 D9 1 0.16421 -0.00647 0.05910 0.17267 0.00199 D10 D11 D12 D13 D14 1 0.06755 0.07758 -0.05694 0.07861 0.04175 D15 D16 D17 D18 D19 1 -0.09276 0.04279 0.04894 -0.08557 0.04998 D20 D21 D22 D23 D24 1 0.07563 0.08947 -0.00456 0.00929 0.02348 D25 D26 D27 D28 D29 1 0.03732 0.00815 -0.04902 -0.00499 -0.06216 D30 D31 D32 D33 D34 1 -0.07695 -0.08657 -0.06938 -0.03586 -0.04244 D35 D36 D37 D38 D39 1 0.06022 0.09375 0.08716 -0.08085 -0.04732 D40 D41 D42 1 -0.05390 -0.16513 -0.17828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05888 0.26608 0.00299 -0.30335 2 R2 0.00192 0.03126 -0.03818 -0.07397 3 R3 0.00184 -0.01304 0.00381 -0.04789 4 R4 -0.00008 -0.23435 -0.03657 -0.04641 5 R5 0.00000 0.04138 0.00049 -0.03765 6 R6 0.24813 0.36329 -0.03809 -0.02635 7 R7 -0.00171 0.00233 -0.02094 -0.00841 8 R8 -0.00206 0.00465 -0.01011 -0.00513 9 R9 -0.05819 -0.26483 -0.00990 -0.00093 10 R10 -0.00192 -0.03377 -0.03782 0.01849 11 R11 -0.00185 0.01066 0.00033 0.02006 12 R12 -0.00046 0.21600 -0.01611 0.02265 13 R13 0.00000 -0.04302 0.00152 0.02397 14 R14 0.00171 -0.00163 0.00982 0.02516 15 R15 0.00206 -0.00478 0.01079 0.03271 16 R16 -0.24795 -0.33040 -0.01434 0.03537 17 A1 0.10367 -0.12975 0.05040 0.04175 18 A2 -0.02729 0.05487 0.00822 0.04914 19 A3 0.01513 -0.04504 0.00317 0.06004 20 A4 -0.02822 -0.04005 0.00734 0.06080 21 A5 0.00779 0.02789 0.02661 0.08116 22 A6 0.02034 0.01206 0.00200 0.08985 23 A7 -0.04103 -0.01729 0.06186 0.10985 24 A8 -0.00795 0.02376 0.05597 0.11055 25 A9 0.01630 -0.00534 -0.00735 0.12881 26 A10 -0.01479 -0.12846 -0.00938 0.14592 27 A11 -0.00903 0.09620 -0.02648 0.15380 28 A12 0.01346 0.00026 0.00296 0.25250 29 A13 -0.05826 -0.14208 0.04174 0.31404 30 A14 0.05029 0.12306 0.00430 0.31807 31 A15 -0.00459 0.21271 0.01929 0.32236 32 A16 -0.10147 0.13567 -0.00127 0.33543 33 A17 0.03286 -0.06459 0.03954 0.34602 34 A18 -0.00143 0.05978 -0.00113 0.38097 35 A19 0.02500 0.03753 -0.00237 0.38170 36 A20 -0.00468 -0.02401 0.00366 0.38347 37 A21 -0.02077 -0.01428 -0.00463 0.38671 38 A22 0.00311 -0.02312 0.00438 0.38963 39 A23 -0.01902 0.00436 0.03399 0.40187 40 A24 -0.01289 -0.00069 0.02561 0.40617 41 A25 0.05279 0.14169 -0.03909 0.45889 42 A26 -0.05453 -0.13517 -0.13681 0.66817 43 A27 0.00521 -0.20385 0.000001000.00000 44 A28 0.04237 0.01295 0.000001000.00000 45 A29 0.01944 0.13577 0.000001000.00000 46 A30 0.01105 -0.10460 0.000001000.00000 47 D1 0.27986 0.00896 0.000001000.00000 48 D2 0.27074 -0.00065 0.000001000.00000 49 D3 -0.11928 -0.02092 0.000001000.00000 50 D4 -0.12840 -0.03053 0.000001000.00000 51 D5 0.04289 0.16421 0.000001000.00000 52 D6 0.00004 -0.00647 0.000001000.00000 53 D7 0.07974 0.05910 0.000001000.00000 54 D8 0.05110 0.17267 0.000001000.00000 55 D9 0.00826 0.00199 0.000001000.00000 56 D10 0.08796 0.06755 0.000001000.00000 57 D11 0.03154 0.07758 0.000001000.00000 58 D12 0.13429 -0.05694 0.000001000.00000 59 D13 -0.22418 0.07861 0.000001000.00000 60 D14 0.04966 0.04175 0.000001000.00000 61 D15 0.15241 -0.09276 0.000001000.00000 62 D16 -0.20606 0.04279 0.000001000.00000 63 D17 0.04656 0.04894 0.000001000.00000 64 D18 0.14931 -0.08557 0.000001000.00000 65 D19 -0.20916 0.04998 0.000001000.00000 66 D20 -0.00828 0.07563 0.000001000.00000 67 D21 0.00044 0.08947 0.000001000.00000 68 D22 -0.28503 -0.00456 0.000001000.00000 69 D23 -0.27631 0.00929 0.000001000.00000 70 D24 0.12185 0.02348 0.000001000.00000 71 D25 0.13057 0.03732 0.000001000.00000 72 D26 0.00328 0.00815 0.000001000.00000 73 D27 -0.08474 -0.04902 0.000001000.00000 74 D28 -0.00420 -0.00499 0.000001000.00000 75 D29 -0.09221 -0.06216 0.000001000.00000 76 D30 0.01021 -0.07695 0.000001000.00000 77 D31 0.00109 -0.08657 0.000001000.00000 78 D32 -0.03349 -0.06938 0.000001000.00000 79 D33 -0.04819 -0.03586 0.000001000.00000 80 D34 -0.05040 -0.04244 0.000001000.00000 81 D35 -0.13719 0.06022 0.000001000.00000 82 D36 -0.15189 0.09375 0.000001000.00000 83 D37 -0.15409 0.08716 0.000001000.00000 84 D38 0.22577 -0.08085 0.000001000.00000 85 D39 0.21107 -0.04732 0.000001000.00000 86 D40 0.20886 -0.05390 0.000001000.00000 87 D41 -0.04528 -0.16513 0.000001000.00000 88 D42 -0.05275 -0.17828 0.000001000.00000 RFO step: Lambda0=2.955062854D-05 Lambda=-1.46631033D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.03542305 RMS(Int)= 0.00508424 Iteration 2 RMS(Cart)= 0.00120414 RMS(Int)= 0.00070168 Iteration 3 RMS(Cart)= 0.00001820 RMS(Int)= 0.00070147 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00070147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67827 -0.02238 0.00000 -0.00695 -0.00722 2.67105 R2 2.03759 0.00811 0.00000 0.00037 0.00037 2.03796 R3 2.05970 0.03325 0.00000 0.02294 0.02294 2.08263 R4 2.56487 -0.03140 0.00000 -0.01846 -0.01884 2.54603 R5 2.04378 -0.01128 0.00000 0.00337 0.00337 2.04715 R6 4.68645 0.06400 0.00000 0.05196 0.05234 4.73880 R7 2.03732 -0.00220 0.00000 -0.00199 -0.00199 2.03533 R8 2.03664 -0.00271 0.00000 -0.00135 -0.00135 2.03529 R9 2.69300 -0.02740 0.00000 -0.00808 -0.00778 2.68523 R10 2.03638 0.00901 0.00000 0.00110 0.00110 2.03748 R11 2.06515 0.03091 0.00000 0.02130 0.02130 2.08646 R12 2.58090 -0.03903 0.00000 -0.02629 -0.02596 2.55494 R13 2.04257 -0.01229 0.00000 0.00273 0.00273 2.04530 R14 2.03779 -0.00220 0.00000 -0.00214 -0.00214 2.03565 R15 2.03677 -0.00316 0.00000 -0.00170 -0.00170 2.03507 R16 4.66614 0.06485 0.00000 0.05827 0.05789 4.72403 A1 3.13136 -0.02800 0.00000 -0.07155 -0.07147 3.05989 A2 2.01712 -0.04509 0.00000 -0.04074 -0.03949 1.97763 A3 1.12524 0.04721 0.00000 0.04660 0.04832 1.17356 A4 2.18858 0.02127 0.00000 -0.00417 -0.00466 2.18392 A5 2.15197 -0.00551 0.00000 0.03259 0.03261 2.18457 A6 1.94257 -0.01557 0.00000 -0.02807 -0.02804 1.91453 A7 1.27844 0.00422 0.00000 -0.02011 -0.01921 1.25922 A8 2.17190 -0.00272 0.00000 0.01408 0.01382 2.18571 A9 2.08649 -0.00050 0.00000 -0.01340 -0.01374 2.07275 A10 1.94289 -0.01811 0.00000 0.00154 0.00145 1.94434 A11 1.79377 0.00354 0.00000 -0.01087 -0.01148 1.78230 A12 1.97646 0.00641 0.00000 0.00830 0.00839 1.98486 A13 1.58207 0.02837 0.00000 0.03018 0.02888 1.61094 A14 1.56601 -0.02513 0.00000 -0.02675 -0.02963 1.53639 A15 2.66695 0.01586 0.00000 0.00640 0.00523 2.67218 A16 3.07633 -0.02810 0.00000 -0.07353 -0.07325 3.00308 A17 2.02088 -0.04604 0.00000 -0.03962 -0.03730 1.98358 A18 1.12280 0.04718 0.00000 0.04772 0.05148 1.17427 A19 2.18497 0.01882 0.00000 -0.00798 -0.00835 2.17663 A20 2.15106 -0.00512 0.00000 0.03218 0.03219 2.18324 A21 1.94492 -0.01457 0.00000 -0.02586 -0.02578 1.91914 A22 2.15310 -0.00154 0.00000 0.01764 0.01728 2.17038 A23 2.07955 -0.00094 0.00000 -0.01351 -0.01381 2.06574 A24 1.98449 0.00646 0.00000 0.00793 0.00795 1.99244 A25 1.57788 0.02581 0.00000 0.02716 0.02632 1.60420 A26 1.56416 -0.02449 0.00000 -0.02425 -0.02467 1.53949 A27 2.67439 0.01753 0.00000 0.01100 0.01051 2.68490 A28 1.29297 0.00575 0.00000 -0.02010 -0.01940 1.27357 A29 1.96053 -0.01889 0.00000 -0.00189 -0.00179 1.95874 A30 1.80507 0.00226 0.00000 -0.01133 -0.01193 1.79314 D1 -2.79385 -0.00964 0.00000 -0.01698 -0.01707 -2.81092 D2 0.33388 0.00847 0.00000 0.01780 0.01806 0.35195 D3 -1.14981 -0.01547 0.00000 0.01043 0.01013 -1.13968 D4 1.97793 0.00265 0.00000 0.04521 0.04526 2.02319 D5 -1.83022 0.03364 0.00000 0.02638 0.02594 -1.80428 D6 -0.00263 0.01456 0.00000 0.01374 0.01346 0.01083 D7 2.78719 0.02707 0.00000 0.04671 0.04603 2.83322 D8 1.32381 0.01736 0.00000 -0.00522 -0.00497 1.31884 D9 -3.13179 -0.00172 0.00000 -0.01786 -0.01744 3.13395 D10 -0.34197 0.01079 0.00000 0.01511 0.01513 -0.32685 D11 0.11426 0.00005 0.00000 0.00484 0.00477 0.11904 D12 -2.96239 0.02798 0.00000 0.07841 0.07832 -2.88406 D13 3.02686 -0.02177 0.00000 -0.02508 -0.02497 3.00189 D14 -1.99933 -0.00028 0.00000 -0.00466 -0.00483 -2.00416 D15 1.20720 0.02765 0.00000 0.06890 0.06872 1.27593 D16 0.91327 -0.02209 0.00000 -0.03459 -0.03458 0.87869 D17 2.16285 -0.00084 0.00000 -0.00880 -0.00866 2.15418 D18 -0.91381 0.02709 0.00000 0.06476 0.06489 -0.84892 D19 -1.20774 -0.02265 0.00000 -0.03873 -0.03841 -1.24615 D20 1.84097 -0.01761 0.00000 0.00543 0.00541 1.84638 D21 -1.22259 -0.00169 0.00000 0.03533 0.03538 -1.18721 D22 -2.77217 -0.01174 0.00000 -0.05547 -0.05506 -2.82723 D23 0.44746 0.00418 0.00000 -0.02558 -0.02509 0.42237 D24 -1.18515 -0.01291 0.00000 0.01665 0.01663 -1.16852 D25 2.03448 0.00300 0.00000 0.04655 0.04660 2.08108 D26 0.06146 0.01321 0.00000 0.00876 0.00835 0.06981 D27 2.79618 0.02641 0.00000 0.04576 0.04507 2.84125 D28 3.13296 -0.00091 0.00000 -0.01590 -0.01553 3.11743 D29 -0.41551 0.01228 0.00000 0.02111 0.02119 -0.39432 D30 1.87514 -0.01945 0.00000 0.00210 0.00200 1.87714 D31 -1.28031 -0.00133 0.00000 0.03687 0.03714 -1.24317 D32 0.12658 0.00088 0.00000 0.00753 0.00740 0.13398 D33 -1.96909 -0.00096 0.00000 -0.00556 -0.00569 -1.97478 D34 2.16713 0.00015 0.00000 -0.00684 -0.00670 2.16043 D35 -3.00479 0.02886 0.00000 0.07903 0.07889 -2.92590 D36 1.18273 0.02701 0.00000 0.06593 0.06580 1.24853 D37 -0.96424 0.02812 0.00000 0.06466 0.06479 -0.89945 D38 3.03292 -0.02076 0.00000 -0.01942 -0.01950 3.01341 D39 0.93725 -0.02261 0.00000 -0.03251 -0.03260 0.90466 D40 -1.20971 -0.02149 0.00000 -0.03379 -0.03361 -1.24332 D41 -1.79860 0.03229 0.00000 0.02492 0.02437 -1.77423 D42 1.27289 0.01817 0.00000 0.00027 0.00049 1.27338 Item Value Threshold Converged? Maximum Force 0.064855 0.000450 NO RMS Force 0.022368 0.000300 NO Maximum Displacement 0.105891 0.001800 NO RMS Displacement 0.035240 0.001200 NO Predicted change in Energy=-4.602313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052531 -0.444214 0.217262 2 6 0 0.170447 0.106853 1.499633 3 6 0 1.357751 0.549424 1.957522 4 6 0 0.914385 -1.685335 3.005211 5 6 0 -0.242658 -1.893918 2.207166 6 6 0 -0.311842 -2.745272 1.159141 7 1 0 -0.308332 -0.847803 -0.749547 8 1 0 0.101366 0.278245 -0.600635 9 1 0 -0.583042 0.220181 2.269672 10 1 0 2.279131 0.546178 1.399770 11 1 0 1.372146 1.201931 2.814269 12 1 0 1.699434 -1.468268 3.711659 13 1 0 1.202189 -2.565414 3.606608 14 1 0 -1.163262 -1.330372 2.286752 15 1 0 0.486280 -3.402076 0.855808 16 1 0 -1.284449 -3.039611 0.802569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413460 0.000000 3 C 2.450452 1.347302 0.000000 4 C 3.201245 2.456043 2.507664 0.000000 5 C 2.469313 2.162023 2.931476 1.420961 0.000000 6 C 2.499850 2.912586 3.778886 2.456638 1.352015 7 H 1.078442 2.489861 3.472218 4.036670 3.137008 8 H 1.102082 2.108381 2.862902 4.185543 3.566565 9 H 2.221543 1.083306 1.993118 2.532646 2.142238 10 H 2.795684 2.156276 1.077050 3.069141 3.600746 11 H 3.388797 2.090824 1.077028 2.929559 3.544073 12 H 4.040901 3.116387 2.695335 1.078188 2.493271 13 H 4.190642 3.555960 3.527875 1.104105 2.120597 14 H 2.510336 2.112807 3.161888 2.226836 1.082326 15 H 3.073598 3.581458 4.193756 2.783955 2.152222 16 H 2.931944 3.535938 4.603946 3.394196 2.090654 6 7 8 9 10 6 C 0.000000 7 H 2.691373 0.000000 8 H 3.522671 1.207482 0.000000 9 H 3.178166 3.214303 2.951347 0.000000 10 H 4.195794 3.641114 2.969186 3.009159 0.000000 11 H 4.599530 4.441419 3.758942 2.254591 1.803730 12 H 3.491607 4.931375 4.919351 3.184318 3.120717 13 H 2.883528 4.920157 5.196066 3.568472 3.963829 14 H 1.999591 3.191064 3.538917 1.655645 4.019732 15 H 1.077219 3.119756 3.976700 4.032766 4.370231 16 H 1.076914 2.857602 3.859745 3.642884 5.090544 11 12 13 14 15 11 H 0.000000 12 H 2.835911 0.000000 13 H 3.853515 1.209139 0.000000 14 H 3.622034 3.200688 2.977030 0.000000 15 H 5.081064 3.656124 2.963010 3.010074 0.000000 16 H 5.393989 4.453705 3.777681 2.266933 1.808231 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 -0.458038 -1.533494 -0.125106 2 6 0 -1.013596 -0.353563 0.419859 3 6 0 -1.823858 0.497843 -0.238781 4 6 0 0.457218 1.534113 -0.132890 5 6 0 1.027317 0.359839 0.428535 6 6 0 1.818749 -0.507833 -0.241334 7 1 0 -0.020151 -2.460999 -0.458314 8 1 0 -1.213426 -2.295875 -0.375606 9 1 0 -0.837615 0.012966 1.423970 10 1 0 -2.154580 0.378764 -1.256858 11 1 0 -2.415545 1.195005 0.330306 12 1 0 0.004445 2.470151 -0.418056 13 1 0 1.202037 2.304571 -0.398762 14 1 0 0.817677 -0.020947 1.419738 15 1 0 2.151372 -0.368025 -1.256330 16 1 0 2.419042 -1.197039 0.328216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7741651 3.3824910 2.2288829 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2319484096 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) = -231.150993891 A.U. after 16 cycles Convg = 0.3019D-08 -V/T = 2.0000 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005638627 0.062369915 -0.055316057 2 6 -0.017334118 0.047240721 -0.026046052 3 6 0.013825887 0.028364775 -0.028424183 4 6 0.007054579 -0.069491022 0.046835125 5 6 -0.008694573 -0.031703616 0.035539414 6 6 0.011711272 -0.037965602 0.026002270 7 1 -0.070349861 -0.068260703 0.040048406 8 1 0.075865645 0.042344211 0.020316528 9 1 0.004768126 0.002114230 -0.008393226 10 1 -0.005186695 -0.004598099 -0.004802990 11 1 0.001415287 -0.016124317 0.009735480 12 1 -0.025883039 0.103238958 0.007914535 13 1 -0.004115888 -0.068105499 -0.058828015 14 1 0.005517182 -0.010073855 0.004628331 15 1 0.003215139 0.005260184 0.003916415 16 1 0.002552430 0.015389718 -0.013125980 ------------------------------------------------------------------- Cartesian Forces: Max 0.103238958 RMS 0.036370561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054590033 RMS 0.019166184 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- -0.30112 -0.08213 -0.04827 -0.04207 -0.03596 Eigenvalues --- -0.02305 -0.00605 -0.00413 0.00456 0.01991 Eigenvalues --- 0.02009 0.02391 0.02484 0.02867 0.03392 Eigenvalues --- 0.03480 0.03708 0.05900 0.06007 0.06065 Eigenvalues --- 0.08660 0.08985 0.10952 0.11562 0.13443 Eigenvalues --- 0.14517 0.15254 0.25243 0.31210 0.31807 Eigenvalues --- 0.33212 0.33523 0.35128 0.38095 0.38170 Eigenvalues --- 0.38295 0.38673 0.38919 0.40125 0.40590 Eigenvalues --- 0.46300 0.664551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26818 0.03111 -0.01367 -0.23165 0.04180 R6 R7 R8 R9 R10 1 0.35787 0.00234 0.00466 -0.26739 -0.03349 R11 R12 R13 R14 R15 1 0.01117 0.21428 -0.04367 -0.00156 -0.00475 R16 A1 A2 A3 A4 1 -0.32814 -0.12408 0.05452 -0.04096 -0.03709 A5 A6 A7 A8 A9 1 0.02564 0.01164 -0.01244 0.02152 -0.00459 A10 A11 A12 A13 A14 1 -0.13239 0.09847 -0.00032 -0.14442 0.12419 A15 A16 A17 A18 A19 1 0.21627 0.12828 -0.06417 0.04973 0.03556 A20 A21 A22 A23 A24 1 -0.02350 -0.01319 -0.02114 0.00400 -0.00064 A25 A26 A27 A28 A29 1 0.14347 -0.13137 -0.20642 0.00841 0.13892 A30 D1 D2 D3 D4 1 -0.10517 0.02209 0.00968 -0.01932 -0.03174 D5 D6 D7 D8 D9 1 0.16860 -0.00620 0.05815 0.17963 0.00484 D10 D11 D12 D13 D14 1 0.06918 0.07670 -0.05163 0.07857 0.03856 D15 D16 D17 D18 D19 1 -0.08977 0.04042 0.04600 -0.08233 0.04787 D20 D21 D22 D23 D24 1 0.07903 0.09433 -0.01677 -0.00147 0.02025 D25 D26 D27 D28 D29 1 0.03555 0.00769 -0.05022 -0.00672 -0.06462 D30 D31 D32 D33 D34 1 -0.07934 -0.09176 -0.07047 -0.03429 -0.04119 D35 D36 D37 D38 D39 1 0.05377 0.08995 0.08305 -0.07985 -0.04367 D40 D41 D42 1 -0.05058 -0.16942 -0.18382 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05550 0.26818 0.00097 -0.30112 2 R2 0.00192 0.03111 -0.06566 -0.08213 3 R3 0.00180 -0.01367 -0.01006 -0.04827 4 R4 -0.00421 -0.23165 -0.05587 -0.04207 5 R5 -0.00001 0.04180 -0.01177 -0.03596 6 R6 0.25131 0.35787 -0.01218 -0.02305 7 R7 -0.00170 0.00234 -0.01753 -0.00605 8 R8 -0.00205 0.00466 -0.01573 -0.00413 9 R9 -0.05499 -0.26739 -0.00514 0.00456 10 R10 -0.00192 -0.03349 0.01856 0.01991 11 R11 -0.00188 0.01117 0.01124 0.02009 12 R12 0.00400 0.21428 0.00151 0.02391 13 R13 -0.00001 -0.04367 -0.00319 0.02484 14 R14 0.00171 -0.00156 0.04082 0.02867 15 R15 0.00206 -0.00475 0.00422 0.03392 16 R16 -0.25156 -0.32814 0.02348 0.03480 17 A1 0.10340 -0.12408 -0.01133 0.03708 18 A2 -0.04052 0.05452 -0.00749 0.05900 19 A3 -0.00593 -0.04096 0.00035 0.06007 20 A4 -0.02624 -0.03709 0.00478 0.06065 21 A5 0.00613 0.02564 0.01144 0.08660 22 A6 0.02024 0.01164 0.00090 0.08985 23 A7 -0.03685 -0.01244 0.01973 0.10952 24 A8 -0.00871 0.02152 0.06334 0.11562 25 A9 0.01450 -0.00459 -0.04176 0.13443 26 A10 -0.01751 -0.13239 -0.00848 0.14517 27 A11 -0.00894 0.09847 -0.01599 0.15254 28 A12 0.01356 -0.00032 0.00260 0.25243 29 A13 -0.06419 -0.14442 0.03475 0.31210 30 A14 0.03009 0.12419 0.00209 0.31807 31 A15 -0.01699 0.21627 0.02081 0.33212 32 A16 -0.10272 0.12828 0.00114 0.33523 33 A17 0.04804 -0.06417 0.02193 0.35128 34 A18 0.02275 0.04973 -0.00090 0.38095 35 A19 0.02263 0.03556 -0.00167 0.38170 36 A20 -0.00293 -0.02350 0.00282 0.38295 37 A21 -0.02024 -0.01319 -0.00346 0.38673 38 A22 0.00397 -0.02114 0.00268 0.38919 39 A23 -0.01726 0.00400 0.02685 0.40125 40 A24 -0.01258 -0.00064 0.01704 0.40590 41 A25 0.05717 0.14347 -0.02905 0.46300 42 A26 -0.03744 -0.13137 -0.10185 0.66455 43 A27 0.01651 -0.20642 0.000001000.00000 44 A28 0.03993 0.00841 0.000001000.00000 45 A29 0.02141 0.13892 0.000001000.00000 46 A30 0.01033 -0.10517 0.000001000.00000 47 D1 0.28232 0.02209 0.000001000.00000 48 D2 0.27331 0.00968 0.000001000.00000 49 D3 -0.11812 -0.01932 0.000001000.00000 50 D4 -0.12713 -0.03174 0.000001000.00000 51 D5 0.04566 0.16860 0.000001000.00000 52 D6 0.00154 -0.00620 0.000001000.00000 53 D7 0.07964 0.05815 0.000001000.00000 54 D8 0.05343 0.17963 0.000001000.00000 55 D9 0.00931 0.00484 0.000001000.00000 56 D10 0.08741 0.06918 0.000001000.00000 57 D11 0.03116 0.07670 0.000001000.00000 58 D12 0.13522 -0.05163 0.000001000.00000 59 D13 -0.22193 0.07857 0.000001000.00000 60 D14 0.04785 0.03856 0.000001000.00000 61 D15 0.15191 -0.08977 0.000001000.00000 62 D16 -0.20524 0.04042 0.000001000.00000 63 D17 0.04580 0.04600 0.000001000.00000 64 D18 0.14985 -0.08233 0.000001000.00000 65 D19 -0.20730 0.04787 0.000001000.00000 66 D20 -0.00780 0.07903 0.000001000.00000 67 D21 0.00030 0.09433 0.000001000.00000 68 D22 -0.28331 -0.01677 0.000001000.00000 69 D23 -0.27521 -0.00147 0.000001000.00000 70 D24 0.12095 0.02025 0.000001000.00000 71 D25 0.12905 0.03555 0.000001000.00000 72 D26 0.00192 0.00769 0.000001000.00000 73 D27 -0.08546 -0.05022 0.000001000.00000 74 D28 -0.00462 -0.00672 0.000001000.00000 75 D29 -0.09200 -0.06462 0.000001000.00000 76 D30 0.00870 -0.07934 0.000001000.00000 77 D31 -0.00031 -0.09176 0.000001000.00000 78 D32 -0.03366 -0.07047 0.000001000.00000 79 D33 -0.04726 -0.03429 0.000001000.00000 80 D34 -0.05012 -0.04119 0.000001000.00000 81 D35 -0.13753 0.05377 0.000001000.00000 82 D36 -0.15113 0.08995 0.000001000.00000 83 D37 -0.15399 0.08305 0.000001000.00000 84 D38 0.22397 -0.07985 0.000001000.00000 85 D39 0.21037 -0.04367 0.000001000.00000 86 D40 0.20751 -0.05058 0.000001000.00000 87 D41 -0.04856 -0.16942 0.000001000.00000 88 D42 -0.05510 -0.18382 0.000001000.00000 RFO step: Lambda0=3.148194761D-06 Lambda=-1.54592937D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.02799770 RMS(Int)= 0.00423926 Iteration 2 RMS(Cart)= 0.00137994 RMS(Int)= 0.00109189 Iteration 3 RMS(Cart)= 0.00002123 RMS(Int)= 0.00109173 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00109173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67105 -0.02016 0.00000 -0.01808 -0.01809 2.65297 R2 2.03796 0.00633 0.00000 0.00180 0.00180 2.03976 R3 2.08263 0.02327 0.00000 0.01318 0.01318 2.09581 R4 2.54603 -0.01483 0.00000 0.01107 0.01036 2.55639 R5 2.04715 -0.00906 0.00000 -0.00068 -0.00068 2.04647 R6 4.73880 0.05367 0.00000 0.04080 0.04123 4.78003 R7 2.03533 -0.00194 0.00000 -0.00187 -0.00187 2.03346 R8 2.03529 -0.00201 0.00000 -0.00151 -0.00151 2.03378 R9 2.68523 -0.02373 0.00000 -0.02085 -0.02026 2.66497 R10 2.03748 0.00712 0.00000 0.00247 0.00247 2.03995 R11 2.08646 0.02117 0.00000 0.01180 0.01180 2.09825 R12 2.55494 -0.01953 0.00000 0.01150 0.01153 2.56646 R13 2.04530 -0.00960 0.00000 -0.00126 -0.00126 2.04404 R14 2.03565 -0.00193 0.00000 -0.00192 -0.00192 2.03373 R15 2.03507 -0.00217 0.00000 -0.00156 -0.00156 2.03351 R16 4.72403 0.05459 0.00000 0.03957 0.03919 4.76322 A1 3.05989 -0.03200 0.00000 -0.08504 -0.08511 2.97478 A2 1.97763 -0.03568 0.00000 -0.01420 -0.01204 1.96560 A3 1.17356 0.03995 0.00000 0.02970 0.03293 1.20649 A4 2.18392 0.01633 0.00000 -0.00634 -0.00728 2.17664 A5 2.18457 -0.00951 0.00000 -0.01257 -0.01229 2.17228 A6 1.91453 -0.00707 0.00000 0.01836 0.01857 1.93310 A7 1.25922 0.00325 0.00000 0.00649 0.00741 1.26663 A8 2.18571 -0.00351 0.00000 -0.00884 -0.00923 2.17649 A9 2.07275 0.00080 0.00000 0.00331 0.00346 2.07620 A10 1.94434 -0.01465 0.00000 -0.01427 -0.01415 1.93019 A11 1.78230 0.00213 0.00000 -0.00563 -0.00644 1.77586 A12 1.98486 0.00539 0.00000 0.00921 0.00930 1.99415 A13 1.61094 0.02304 0.00000 0.00969 0.00788 1.61882 A14 1.53639 -0.02162 0.00000 -0.01571 -0.02001 1.51637 A15 2.67218 0.01075 0.00000 -0.00356 -0.00526 2.66691 A16 3.00308 -0.03306 0.00000 -0.09347 -0.09339 2.90969 A17 1.98358 -0.03536 0.00000 -0.00927 -0.00594 1.97764 A18 1.17427 0.04056 0.00000 0.03461 0.04017 1.21445 A19 2.17663 0.01445 0.00000 -0.00969 -0.01040 2.16623 A20 2.18324 -0.00902 0.00000 -0.01165 -0.01140 2.17184 A21 1.91914 -0.00653 0.00000 0.01889 0.01902 1.93816 A22 2.17038 -0.00267 0.00000 -0.00825 -0.00869 2.16169 A23 2.06574 0.00085 0.00000 0.00479 0.00500 2.07074 A24 1.99244 0.00528 0.00000 0.00863 0.00868 2.00112 A25 1.60420 0.02126 0.00000 0.01034 0.00908 1.61329 A26 1.53949 -0.02020 0.00000 -0.01134 -0.01317 1.52632 A27 2.68490 0.01296 0.00000 0.00103 0.00000 2.68489 A28 1.27357 0.00410 0.00000 0.00612 0.00692 1.28049 A29 1.95874 -0.01526 0.00000 -0.01350 -0.01333 1.94541 A30 1.79314 0.00118 0.00000 -0.00790 -0.00866 1.78448 D1 -2.81092 -0.01307 0.00000 -0.04285 -0.04220 -2.85313 D2 0.35195 0.00372 0.00000 -0.00696 -0.00678 0.34516 D3 -1.13968 -0.01174 0.00000 0.00800 0.00787 -1.13181 D4 2.02319 0.00504 0.00000 0.04389 0.04330 2.06649 D5 -1.80428 0.02783 0.00000 0.03372 0.03291 -1.77137 D6 0.01083 0.01240 0.00000 0.02170 0.02171 0.03255 D7 2.83322 0.02385 0.00000 0.03785 0.03752 2.87074 D8 1.31884 0.01318 0.00000 0.00228 0.00140 1.32024 D9 3.13395 -0.00225 0.00000 -0.00975 -0.00980 3.12415 D10 -0.32685 0.00920 0.00000 0.00641 0.00600 -0.32084 D11 0.11904 -0.00438 0.00000 -0.02657 -0.02695 0.09208 D12 -2.88406 0.02879 0.00000 0.06736 0.06667 -2.81739 D13 3.00189 -0.02169 0.00000 -0.05087 -0.05084 2.95104 D14 -2.00416 -0.00343 0.00000 -0.02066 -0.02083 -2.02499 D15 1.27593 0.02974 0.00000 0.07327 0.07280 1.34872 D16 0.87869 -0.02074 0.00000 -0.04495 -0.04472 0.83397 D17 2.15418 -0.00382 0.00000 -0.02115 -0.02114 2.13304 D18 -0.84892 0.02936 0.00000 0.07278 0.07248 -0.77643 D19 -1.24615 -0.02113 0.00000 -0.04545 -0.04503 -1.29119 D20 1.84638 -0.01308 0.00000 0.00144 0.00108 1.84746 D21 -1.18721 0.00144 0.00000 0.03196 0.03093 -1.15628 D22 -2.82723 -0.01493 0.00000 -0.07259 -0.07115 -2.89837 D23 0.42237 -0.00041 0.00000 -0.04208 -0.04130 0.38108 D24 -1.16852 -0.00942 0.00000 0.01351 0.01363 -1.15489 D25 2.08108 0.00510 0.00000 0.04403 0.04348 2.12456 D26 0.06981 0.01121 0.00000 0.01864 0.01850 0.08832 D27 2.84125 0.02364 0.00000 0.03751 0.03708 2.87834 D28 3.11743 -0.00179 0.00000 -0.00931 -0.00926 3.10817 D29 -0.39432 0.01065 0.00000 0.00956 0.00932 -0.38500 D30 1.87714 -0.01456 0.00000 -0.00206 -0.00235 1.87480 D31 -1.24317 0.00223 0.00000 0.03383 0.03308 -1.21009 D32 0.13398 -0.00363 0.00000 -0.02477 -0.02533 0.10865 D33 -1.97478 -0.00365 0.00000 -0.01913 -0.01941 -1.99419 D34 2.16043 -0.00259 0.00000 -0.01730 -0.01743 2.14300 D35 -2.92590 0.02843 0.00000 0.06040 0.05991 -2.86599 D36 1.24853 0.02841 0.00000 0.06604 0.06582 1.31435 D37 -0.89945 0.02947 0.00000 0.06787 0.06781 -0.83164 D38 3.01341 -0.02085 0.00000 -0.04852 -0.04873 2.96468 D39 0.90466 -0.02087 0.00000 -0.04288 -0.04282 0.86184 D40 -1.24332 -0.01981 0.00000 -0.04104 -0.04084 -1.28416 D41 -1.77423 0.02689 0.00000 0.03022 0.02930 -1.74493 D42 1.27338 0.01390 0.00000 0.00227 0.00154 1.27492 Item Value Threshold Converged? Maximum Force 0.054590 0.000450 NO RMS Force 0.019166 0.000300 NO Maximum Displacement 0.111080 0.001800 NO RMS Displacement 0.028034 0.001200 NO Predicted change in Energy=-4.193928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028066 -0.442302 0.213259 2 6 0 0.166867 0.122159 1.483807 3 6 0 1.354748 0.564711 1.956144 4 6 0 0.926174 -1.703820 2.989769 5 6 0 -0.240960 -1.907353 2.224819 6 6 0 -0.320604 -2.756650 1.168019 7 1 0 -0.352525 -0.844508 -0.734395 8 1 0 0.160147 0.279378 -0.607571 9 1 0 -0.604981 0.216140 2.237592 10 1 0 2.275750 0.559175 1.399697 11 1 0 1.365905 1.202064 2.823283 12 1 0 1.661339 -1.438035 3.734215 13 1 0 1.235971 -2.601054 3.565850 14 1 0 -1.146433 -1.323937 2.323449 15 1 0 0.477196 -3.411831 0.863927 16 1 0 -1.293514 -3.033611 0.800994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403889 0.000000 3 C 2.442109 1.352782 0.000000 4 C 3.195467 2.485693 2.529484 0.000000 5 C 2.497613 2.198713 2.954585 1.410240 0.000000 6 C 2.520586 2.936816 3.802550 2.445747 1.358114 7 H 1.079395 2.474799 3.484205 4.030247 3.146273 8 H 1.109057 2.097289 2.842731 4.178603 3.600709 9 H 2.205515 1.082947 2.010287 2.568357 2.154506 10 H 2.778156 2.155329 1.076061 3.077471 3.619173 11 H 3.385161 2.097161 1.076230 2.943679 3.550866 12 H 4.030224 3.119614 2.695649 1.079495 2.473314 13 H 4.183045 3.590790 3.553495 1.110348 2.112087 14 H 2.545767 2.126253 3.155601 2.209976 1.081658 15 H 3.081682 3.601338 4.216151 2.763708 2.152029 16 H 2.943072 3.543702 4.614714 3.389114 2.098477 6 7 8 9 10 6 C 0.000000 7 H 2.697496 0.000000 8 H 3.549832 1.241788 0.000000 9 H 3.172119 3.165662 2.946925 0.000000 10 H 4.217751 3.665038 2.929707 3.019660 0.000000 11 H 4.610383 4.449554 3.751794 2.280235 1.807683 12 H 3.500316 4.937247 4.904507 3.179997 3.133101 13 H 2.862993 4.909265 5.183794 3.618004 3.969937 14 H 2.017344 3.195396 3.587290 1.634742 4.013822 15 H 1.076206 3.135956 3.986333 4.027435 4.392122 16 H 1.076090 2.834617 3.882407 3.619223 5.099627 11 12 13 14 15 11 H 0.000000 12 H 2.808416 0.000000 13 H 3.877112 1.249759 0.000000 14 H 3.597550 3.144339 2.974968 0.000000 15 H 5.090865 3.679215 2.921213 3.020873 0.000000 16 H 5.394730 4.458790 3.772245 2.294011 1.811747 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 -0.503148 -1.516306 -0.143937 2 6 0 -1.035610 -0.347962 0.423832 3 6 0 -1.825749 0.534883 -0.229072 4 6 0 0.504387 1.516153 -0.152494 5 6 0 1.047939 0.354228 0.433388 6 6 0 1.820619 -0.543722 -0.230787 7 1 0 -0.063785 -2.465486 -0.410603 8 1 0 -1.286537 -2.249363 -0.424892 9 1 0 -0.827868 -0.005960 1.430138 10 1 0 -2.156696 0.424606 -1.247021 11 1 0 -2.385613 1.254828 0.342334 12 1 0 0.045756 2.470321 -0.363517 13 1 0 1.274032 2.257787 -0.453322 14 1 0 0.806860 -0.000200 1.426487 15 1 0 2.154919 -0.412474 -1.245299 16 1 0 2.388304 -1.257705 0.340116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7918286 3.3279234 2.2108949 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 225.6595726408 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) = -231.191856928 A.U. after 15 cycles Convg = 0.4906D-08 -V/T = 2.0003 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008164817 0.059614484 -0.065309715 2 6 -0.019541431 0.043720869 -0.019133443 3 6 0.009210188 0.021078173 -0.025092754 4 6 0.017084840 -0.069824562 0.051867527 5 6 -0.011987064 -0.027313413 0.031362425 6 6 0.011086860 -0.028329929 0.024521015 7 1 -0.072446510 -0.058812252 0.043764541 8 1 0.077253659 0.029984116 0.021874291 9 1 0.007107111 0.004425444 -0.008201183 10 1 -0.004581843 -0.004031854 -0.004555246 11 1 0.001188371 -0.014468432 0.008487207 12 1 -0.034844003 0.096198849 0.008563218 13 1 0.001657924 -0.057663588 -0.063736300 14 1 0.005160773 -0.012896288 0.003555566 15 1 0.003036347 0.004518922 0.003614222 16 1 0.002449960 0.013799462 -0.011581371 ------------------------------------------------------------------- Cartesian Forces: Max 0.096198849 RMS 0.035331467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047403098 RMS 0.018178601 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 --- -0.29921 -0.07666 -0.04824 -0.03551 -0.03339 Eigenvalues --- -0.01897 -0.00717 -0.00446 0.00469 0.01955 Eigenvalues --- 0.02004 0.02391 0.02472 0.02982 0.03418 Eigenvalues --- 0.03588 0.04536 0.05989 0.06006 0.06212 Eigenvalues --- 0.08648 0.08970 0.10930 0.11579 0.13543 Eigenvalues --- 0.14455 0.15264 0.25255 0.31772 0.31816 Eigenvalues --- 0.33376 0.33509 0.35081 0.38094 0.38169 Eigenvalues --- 0.38279 0.38672 0.38904 0.40230 0.40645 Eigenvalues --- 0.46407 0.668031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26968 0.03087 -0.01436 -0.23036 0.04232 R6 R7 R8 R9 R10 1 0.35505 0.00235 0.00468 -0.26891 -0.03312 R11 R12 R13 R14 R15 1 0.01163 0.21327 -0.04442 -0.00151 -0.00474 R16 A1 A2 A3 A4 1 -0.32709 -0.11615 0.05261 -0.03595 -0.03382 A5 A6 A7 A8 A9 1 0.02375 0.01067 -0.00734 0.02099 -0.00580 A10 A11 A12 A13 A14 1 -0.13818 0.10036 0.00005 -0.14716 0.11958 A15 A16 A17 A18 A19 1 0.21855 0.11767 -0.06223 0.04068 0.03342 A20 A21 A22 A23 A24 1 -0.02229 -0.01269 -0.02052 0.00537 -0.00138 A25 A26 A27 A28 A29 1 0.14573 -0.12483 -0.20782 0.00342 0.14446 A30 D1 D2 D3 D4 1 -0.10586 0.03709 0.02212 -0.01883 -0.03381 D5 D6 D7 D8 D9 1 0.17216 -0.00532 0.05649 0.18598 0.00849 D10 D11 D12 D13 D14 1 0.07030 0.07513 -0.04509 0.07715 0.03515 D15 D16 D17 D18 D19 1 -0.08507 0.03717 0.04377 -0.07645 0.04578 D20 D21 D22 D23 D24 1 0.08308 0.09938 -0.03078 -0.01448 0.01874 D25 D26 D27 D28 D29 1 0.03504 0.00615 -0.05047 -0.00949 -0.06611 D30 D31 D32 D33 D34 1 -0.08240 -0.09738 -0.07033 -0.03247 -0.04051 D35 D36 D37 D38 D39 1 0.04718 0.08504 0.07700 -0.07713 -0.03927 D40 D41 D42 1 -0.04731 -0.17355 -0.18920 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04999 0.26968 0.00036 -0.29921 2 R2 0.00192 0.03087 -0.06731 -0.07666 3 R3 0.00176 -0.01436 0.00510 -0.04824 4 R4 -0.01121 -0.23036 -0.03980 -0.03551 5 R5 -0.00002 0.04232 -0.05002 -0.03339 6 R6 0.25860 0.35505 -0.03361 -0.01897 7 R7 -0.00169 0.00235 -0.01645 -0.00717 8 R8 -0.00204 0.00468 0.00121 -0.00446 9 R9 -0.04935 -0.26891 -0.00841 0.00469 10 R10 -0.00192 -0.03312 0.01663 0.01955 11 R11 -0.00192 0.01163 -0.00125 0.02004 12 R12 0.01102 0.21327 0.00034 0.02391 13 R13 -0.00001 -0.04442 -0.00623 0.02472 14 R14 0.00171 -0.00151 0.02458 0.02982 15 R15 0.00206 -0.00474 0.00650 0.03418 16 R16 -0.25922 -0.32709 0.00806 0.03588 17 A1 0.10312 -0.11615 0.03866 0.04536 18 A2 -0.05507 0.05261 -0.00662 0.05989 19 A3 -0.03302 -0.03595 0.00286 0.06006 20 A4 -0.02594 -0.03382 0.01859 0.06212 21 A5 0.00531 0.02375 0.01326 0.08648 22 A6 0.02090 0.01067 0.00115 0.08970 23 A7 -0.03346 -0.00734 0.01514 0.10930 24 A8 -0.00897 0.02099 0.05732 0.11579 25 A9 0.01342 -0.00580 -0.04246 0.13543 26 A10 -0.01953 -0.13818 -0.00763 0.14455 27 A11 -0.00952 0.10036 -0.01698 0.15264 28 A12 0.01371 0.00005 0.00229 0.25255 29 A13 -0.07069 -0.14716 0.02740 0.31772 30 A14 0.00534 0.11958 0.01344 0.31816 31 A15 -0.03038 0.21855 0.02259 0.33376 32 A16 -0.10279 0.11767 0.00295 0.33509 33 A17 0.06406 -0.06223 0.01484 0.35081 34 A18 0.05345 0.04068 -0.00079 0.38094 35 A19 0.02245 0.03342 -0.00138 0.38169 36 A20 -0.00221 -0.02229 0.00229 0.38279 37 A21 -0.02066 -0.01269 -0.00286 0.38672 38 A22 0.00403 -0.02052 0.00212 0.38904 39 A23 -0.01617 0.00537 0.02100 0.40230 40 A24 -0.01240 -0.00138 0.01875 0.40645 41 A25 0.06249 0.14573 -0.02604 0.46407 42 A26 -0.01562 -0.12483 -0.08387 0.66803 43 A27 0.02897 -0.20782 0.000001000.00000 44 A28 0.03830 0.00342 0.000001000.00000 45 A29 0.02305 0.14446 0.000001000.00000 46 A30 0.01008 -0.10586 0.000001000.00000 47 D1 0.28045 0.03709 0.000001000.00000 48 D2 0.27320 0.02212 0.000001000.00000 49 D3 -0.12110 -0.01883 0.000001000.00000 50 D4 -0.12835 -0.03381 0.000001000.00000 51 D5 0.04716 0.17216 0.000001000.00000 52 D6 0.00330 -0.00532 0.000001000.00000 53 D7 0.07986 0.05649 0.000001000.00000 54 D8 0.05334 0.18598 0.000001000.00000 55 D9 0.00947 0.00849 0.000001000.00000 56 D10 0.08604 0.07030 0.000001000.00000 57 D11 0.03295 0.07513 0.000001000.00000 58 D12 0.13366 -0.04509 0.000001000.00000 59 D13 -0.21875 0.07715 0.000001000.00000 60 D14 0.04822 0.03515 0.000001000.00000 61 D15 0.14893 -0.08507 0.000001000.00000 62 D16 -0.20348 0.03717 0.000001000.00000 63 D17 0.04692 0.04377 0.000001000.00000 64 D18 0.14763 -0.07645 0.000001000.00000 65 D19 -0.20478 0.04578 0.000001000.00000 66 D20 -0.00975 0.08308 0.000001000.00000 67 D21 -0.00402 0.09938 0.000001000.00000 68 D22 -0.27631 -0.03078 0.000001000.00000 69 D23 -0.27059 -0.01448 0.000001000.00000 70 D24 0.12388 0.01874 0.000001000.00000 71 D25 0.12960 0.03504 0.000001000.00000 72 D26 0.00006 0.00615 0.000001000.00000 73 D27 -0.08668 -0.05047 0.000001000.00000 74 D28 -0.00420 -0.00949 0.000001000.00000 75 D29 -0.09094 -0.06611 0.000001000.00000 76 D30 0.00852 -0.08240 0.000001000.00000 77 D31 0.00127 -0.09738 0.000001000.00000 78 D32 -0.03477 -0.07033 0.000001000.00000 79 D33 -0.04721 -0.03247 0.000001000.00000 80 D34 -0.05042 -0.04051 0.000001000.00000 81 D35 -0.13716 0.04718 0.000001000.00000 82 D36 -0.14960 0.08504 0.000001000.00000 83 D37 -0.15281 0.07700 0.000001000.00000 84 D38 0.22138 -0.07713 0.000001000.00000 85 D39 0.20894 -0.03927 0.000001000.00000 86 D40 0.20573 -0.04731 0.000001000.00000 87 D41 -0.05086 -0.17355 0.000001000.00000 88 D42 -0.05512 -0.18920 0.000001000.00000 RFO step: Lambda0=4.429071381D-07 Lambda=-1.54167442D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.02927526 RMS(Int)= 0.00315896 Iteration 2 RMS(Cart)= 0.00149370 RMS(Int)= 0.00107412 Iteration 3 RMS(Cart)= 0.00001211 RMS(Int)= 0.00107407 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00107407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65297 -0.01443 0.00000 -0.01072 -0.01056 2.64240 R2 2.03976 0.00527 0.00000 0.00371 0.00371 2.04347 R3 2.09581 0.01643 0.00000 0.00527 0.00527 2.10108 R4 2.55639 -0.01677 0.00000 -0.00229 -0.00250 2.55388 R5 2.04647 -0.01039 0.00000 -0.00239 -0.00239 2.04409 R6 4.78003 0.04736 0.00000 0.02908 0.02912 4.80915 R7 2.03346 -0.00155 0.00000 -0.00125 -0.00125 2.03221 R8 2.03378 -0.00172 0.00000 -0.00103 -0.00103 2.03275 R9 2.66497 -0.01747 0.00000 -0.01370 -0.01352 2.65145 R10 2.03995 0.00586 0.00000 0.00433 0.00433 2.04428 R11 2.09825 0.01399 0.00000 0.00241 0.00241 2.10066 R12 2.56646 -0.02082 0.00000 -0.00289 -0.00306 2.56340 R13 2.04404 -0.01095 0.00000 -0.00303 -0.00303 2.04100 R14 2.03373 -0.00152 0.00000 -0.00120 -0.00120 2.03253 R15 2.03351 -0.00182 0.00000 -0.00104 -0.00104 2.03247 R16 4.76322 0.04740 0.00000 0.02526 0.02524 4.78846 A1 2.97478 -0.03609 0.00000 -0.09169 -0.09152 2.88327 A2 1.96560 -0.02681 0.00000 0.00118 0.00381 1.96940 A3 1.20649 0.03536 0.00000 0.03023 0.03497 1.24146 A4 2.17664 0.01453 0.00000 -0.00117 -0.00183 2.17481 A5 2.17228 -0.00659 0.00000 0.00511 0.00538 2.17766 A6 1.93310 -0.00858 0.00000 -0.00487 -0.00464 1.92845 A7 1.26663 0.00448 0.00000 0.00097 0.00212 1.26876 A8 2.17649 -0.00323 0.00000 -0.00010 -0.00044 2.17604 A9 2.07620 0.00037 0.00000 -0.00232 -0.00230 2.07391 A10 1.93019 -0.01484 0.00000 -0.01420 -0.01422 1.91597 A11 1.77586 0.00254 0.00000 0.00296 0.00218 1.77804 A12 1.99415 0.00499 0.00000 0.00519 0.00535 1.99950 A13 1.61882 0.02014 0.00000 0.01531 0.01380 1.63262 A14 1.51637 -0.02184 0.00000 -0.03009 -0.03251 1.48386 A15 2.66691 0.00361 0.00000 -0.02629 -0.02776 2.63915 A16 2.90969 -0.03720 0.00000 -0.09482 -0.09460 2.81509 A17 1.97764 -0.02553 0.00000 0.00640 0.00901 1.98665 A18 1.21445 0.03698 0.00000 0.03560 0.04066 1.25511 A19 2.16623 0.01316 0.00000 -0.00160 -0.00219 2.16404 A20 2.17184 -0.00639 0.00000 0.00411 0.00438 2.17622 A21 1.93816 -0.00807 0.00000 -0.00450 -0.00428 1.93388 A22 2.16169 -0.00270 0.00000 -0.00015 -0.00052 2.16117 A23 2.07074 0.00058 0.00000 -0.00106 -0.00103 2.06970 A24 2.00112 0.00488 0.00000 0.00488 0.00503 2.00615 A25 1.61329 0.01884 0.00000 0.01593 0.01439 1.62768 A26 1.52632 -0.01949 0.00000 -0.02558 -0.02807 1.49824 A27 2.68489 0.00637 0.00000 -0.02131 -0.02272 2.66217 A28 1.28049 0.00534 0.00000 0.00191 0.00308 1.28358 A29 1.94541 -0.01548 0.00000 -0.01476 -0.01483 1.93058 A30 1.78448 0.00173 0.00000 0.00164 0.00090 1.78537 D1 -2.85313 -0.01666 0.00000 -0.05662 -0.05557 -2.90869 D2 0.34516 -0.00101 0.00000 -0.03384 -0.03310 0.31207 D3 -1.13181 -0.00908 0.00000 0.01574 0.01592 -1.11589 D4 2.06649 0.00656 0.00000 0.03852 0.03839 2.10487 D5 -1.77137 0.02714 0.00000 0.03137 0.03047 -1.74090 D6 0.03255 0.01230 0.00000 0.01458 0.01444 0.04699 D7 2.87074 0.02187 0.00000 0.02672 0.02615 2.89689 D8 1.32024 0.01329 0.00000 0.01156 0.01105 1.33129 D9 3.12415 -0.00155 0.00000 -0.00523 -0.00498 3.11918 D10 -0.32084 0.00802 0.00000 0.00691 0.00673 -0.31411 D11 0.09208 -0.00603 0.00000 -0.01701 -0.01720 0.07488 D12 -2.81739 0.03143 0.00000 0.07784 0.07713 -2.74026 D13 2.95104 -0.02156 0.00000 -0.04220 -0.04194 2.90910 D14 -2.02499 -0.00573 0.00000 -0.01912 -0.01926 -2.04425 D15 1.34872 0.03174 0.00000 0.07573 0.07507 1.42380 D16 0.83397 -0.02125 0.00000 -0.04431 -0.04400 0.78997 D17 2.13304 -0.00594 0.00000 -0.02012 -0.01999 2.11305 D18 -0.77643 0.03153 0.00000 0.07474 0.07434 -0.70209 D19 -1.29119 -0.02147 0.00000 -0.04530 -0.04473 -1.33591 D20 1.84746 -0.01173 0.00000 -0.00074 -0.00153 1.84593 D21 -1.15628 0.00179 0.00000 0.01928 0.01816 -1.13812 D22 -2.89837 -0.01801 0.00000 -0.05797 -0.05663 -2.95501 D23 0.38108 -0.00449 0.00000 -0.03794 -0.03695 0.34413 D24 -1.15489 -0.00677 0.00000 0.01897 0.01919 -1.13571 D25 2.12456 0.00675 0.00000 0.03900 0.03887 2.16343 D26 0.08832 0.01115 0.00000 0.01294 0.01281 0.10113 D27 2.87834 0.02161 0.00000 0.02645 0.02589 2.90423 D28 3.10817 -0.00093 0.00000 -0.00417 -0.00390 3.10427 D29 -0.38500 0.00953 0.00000 0.00935 0.00919 -0.37581 D30 1.87480 -0.01295 0.00000 -0.00168 -0.00235 1.87244 D31 -1.21009 0.00270 0.00000 0.02110 0.02011 -1.18998 D32 0.10865 -0.00557 0.00000 -0.01749 -0.01772 0.09093 D33 -1.99419 -0.00594 0.00000 -0.01957 -0.01974 -2.01393 D34 2.14300 -0.00485 0.00000 -0.01880 -0.01871 2.12429 D35 -2.86599 0.03069 0.00000 0.07432 0.07372 -2.79226 D36 1.31435 0.03032 0.00000 0.07225 0.07170 1.38606 D37 -0.83164 0.03140 0.00000 0.07302 0.07273 -0.75891 D38 2.96468 -0.02102 0.00000 -0.04227 -0.04211 2.92257 D39 0.86184 -0.02138 0.00000 -0.04435 -0.04413 0.81771 D40 -1.28416 -0.02030 0.00000 -0.04357 -0.04310 -1.32726 D41 -1.74493 0.02627 0.00000 0.02962 0.02880 -1.71613 D42 1.27492 0.01419 0.00000 0.01252 0.01210 1.28701 Item Value Threshold Converged? Maximum Force 0.047403 0.000450 NO RMS Force 0.018179 0.000300 NO Maximum Displacement 0.111098 0.001800 NO RMS Displacement 0.029294 0.001200 NO Predicted change in Energy=-4.221268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004766 -0.441681 0.215918 2 6 0 0.173036 0.137396 1.476195 3 6 0 1.356222 0.577583 1.958631 4 6 0 0.932504 -1.718147 2.971832 5 6 0 -0.240493 -1.925033 2.230257 6 6 0 -0.328913 -2.766625 1.170079 7 1 0 -0.411315 -0.846593 -0.700649 8 1 0 0.216783 0.260806 -0.616925 9 1 0 -0.600537 0.231969 2.226314 10 1 0 2.281751 0.568475 1.411094 11 1 0 1.358757 1.207352 2.830688 12 1 0 1.607222 -1.393892 3.752777 13 1 0 1.279307 -2.618403 3.524071 14 1 0 -1.144074 -1.342552 2.334034 15 1 0 0.466176 -3.419209 0.855723 16 1 0 -1.304645 -3.030918 0.802819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398299 0.000000 3 C 2.434797 1.351457 0.000000 4 C 3.178507 2.501352 2.544895 0.000000 5 C 2.512660 2.234554 2.981000 1.403088 0.000000 6 C 2.533942 2.962938 3.826908 2.436553 1.356493 7 H 1.081356 2.459339 3.496317 4.006566 3.127686 8 H 1.111845 2.097211 2.834106 4.160251 3.618485 9 H 2.202371 1.081683 2.004996 2.590167 2.186848 10 H 2.770744 2.153310 1.075400 3.079775 3.640099 11 H 3.378687 2.094132 1.075685 2.959757 3.567906 12 H 4.001822 3.095893 2.677437 1.081786 2.452392 13 H 4.163032 3.607223 3.559612 1.111620 2.112938 14 H 2.568269 2.158915 3.174795 2.204548 1.080053 15 H 3.081690 3.622203 4.240629 2.754812 2.149718 16 H 2.956059 3.560223 4.630053 3.381245 2.095943 6 7 8 9 10 6 C 0.000000 7 H 2.681965 0.000000 8 H 3.557598 1.275872 0.000000 9 H 3.190765 3.125094 2.958522 0.000000 10 H 4.242234 3.703307 2.910604 3.014201 0.000000 11 H 4.625835 4.452211 3.753143 2.270566 1.809787 12 H 3.507612 4.920064 4.875001 3.138106 3.128794 13 H 2.854754 4.883213 5.154284 3.652753 3.952943 14 H 2.011781 3.161046 3.623651 1.669177 4.029903 15 H 1.075571 3.132194 3.971574 4.043204 4.416602 16 H 1.075538 2.798166 3.894337 3.628848 5.117408 11 12 13 14 15 11 H 0.000000 12 H 2.771002 0.000000 13 H 3.888894 1.288124 0.000000 14 H 3.607331 3.095980 2.986094 0.000000 15 H 5.109036 3.714407 2.902164 3.015098 0.000000 16 H 5.400823 4.456576 3.775206 2.284947 1.813663 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 -0.507261 -1.505871 -0.157960 2 6 0 -1.051560 -0.356920 0.424184 3 6 0 -1.839999 0.530799 -0.221383 4 6 0 0.510271 1.505350 -0.166917 5 6 0 1.063453 0.364100 0.433246 6 6 0 1.834231 -0.539364 -0.222288 7 1 0 -0.033568 -2.460242 -0.342677 8 1 0 -1.282256 -2.235999 -0.478108 9 1 0 -0.844907 -0.018109 1.430435 10 1 0 -2.168415 0.429569 -1.240392 11 1 0 -2.391650 1.250875 0.356778 12 1 0 0.015910 2.459319 -0.292661 13 1 0 1.267027 2.243594 -0.510452 14 1 0 0.823942 0.014805 1.426796 15 1 0 2.166075 -0.418113 -1.238176 16 1 0 2.393030 -1.254265 0.355159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8344338 3.2774447 2.1976310 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 225.3706262959 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) = -231.233114513 A.U. after 15 cycles Convg = 0.6323D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007944578 0.055143566 -0.072856154 2 6 -0.023679127 0.038977882 -0.016920863 3 6 0.011723768 0.017077780 -0.021127049 4 6 0.024507045 -0.066248550 0.056817457 5 6 -0.012253387 -0.021267921 0.031749624 6 6 0.011384866 -0.025564097 0.017644495 7 1 -0.072008677 -0.048380895 0.048690001 8 1 0.077166026 0.020283632 0.022480484 9 1 0.004590037 0.002607394 -0.008255463 10 1 -0.004160051 -0.003794595 -0.004466934 11 1 0.001519729 -0.013097273 0.007688197 12 1 -0.043206711 0.087329301 0.006885936 13 1 0.006007030 -0.049544834 -0.065754234 14 1 0.005097972 -0.009856183 0.004885360 15 1 0.002975332 0.004088410 0.003373303 16 1 0.002391569 0.012246382 -0.010834159 ------------------------------------------------------------------- Cartesian Forces: Max 0.087329301 RMS 0.034319915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040814593 RMS 0.017065512 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 --- -0.29815 -0.06143 -0.04819 -0.03359 -0.02693 Eigenvalues --- -0.01987 -0.00757 -0.00387 0.00516 0.01943 Eigenvalues --- 0.02007 0.02392 0.02523 0.03184 0.03571 Eigenvalues --- 0.03587 0.04450 0.06003 0.06038 0.06201 Eigenvalues --- 0.08913 0.09063 0.10900 0.11745 0.13708 Eigenvalues --- 0.14397 0.15264 0.25271 0.31746 0.31815 Eigenvalues --- 0.33487 0.33583 0.35236 0.38094 0.38170 Eigenvalues --- 0.38275 0.38673 0.38899 0.40241 0.40656 Eigenvalues --- 0.46661 0.669141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.27029 0.03069 -0.01479 -0.23041 0.04290 R6 R7 R8 R9 R10 1 0.35429 0.00233 0.00470 -0.26992 -0.03266 R11 R12 R13 R14 R15 1 0.01191 0.21349 -0.04513 -0.00150 -0.00476 R16 A1 A2 A3 A4 1 -0.32681 -0.10821 0.04915 -0.03047 -0.03240 A5 A6 A7 A8 A9 1 0.02300 0.01030 -0.00199 0.01989 -0.00657 A10 A11 A12 A13 A14 1 -0.14309 0.10195 0.00087 -0.15033 0.10719 A15 A16 A17 A18 A19 1 0.21743 0.10520 -0.05707 0.03511 0.03205 A20 A21 A22 A23 A24 1 -0.02137 -0.01256 -0.01960 0.00627 -0.00216 A25 A26 A27 A28 A29 1 0.14855 -0.11447 -0.20825 -0.00123 0.14880 A30 D1 D2 D3 D4 1 -0.10711 0.04998 0.03385 -0.01936 -0.03549 D5 D6 D7 D8 D9 1 0.17644 -0.00376 0.05611 0.19142 0.01121 D10 D11 D12 D13 D14 1 0.07109 0.07461 -0.03767 0.07315 0.03292 D15 D16 D17 D18 D19 1 -0.07936 0.03146 0.04280 -0.06949 0.04133 D20 D21 D22 D23 D24 1 0.08691 0.10416 -0.04411 -0.02686 0.01975 D25 D26 D27 D28 D29 1 0.03700 0.00472 -0.05046 -0.01180 -0.06699 D30 D31 D32 D33 D34 1 -0.08630 -0.10243 -0.07060 -0.03124 -0.04044 D35 D36 D37 D38 D39 1 0.04231 0.08168 0.07248 -0.07446 -0.03510 D40 D41 D42 1 -0.04430 -0.17745 -0.19397 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04418 0.27029 0.00131 -0.29815 2 R2 0.00192 0.03069 -0.05871 -0.06143 3 R3 0.00178 -0.01479 0.00682 -0.04819 4 R4 -0.01890 -0.23041 -0.02816 -0.03359 5 R5 -0.00001 0.04290 -0.08729 -0.02693 6 R6 0.26846 0.35429 -0.00078 -0.01987 7 R7 -0.00170 0.00233 -0.01026 -0.00757 8 R8 -0.00205 0.00470 -0.00983 -0.00387 9 R9 -0.04368 -0.26992 0.00168 0.00516 10 R10 -0.00193 -0.03266 0.01422 0.01943 11 R11 -0.00191 0.01191 -0.00385 0.02007 12 R12 0.01882 0.21349 0.00011 0.02392 13 R13 -0.00001 -0.04513 -0.00605 0.02523 14 R14 0.00172 -0.00150 0.02407 0.03184 15 R15 0.00207 -0.00476 0.01899 0.03571 16 R16 -0.26906 -0.32681 0.01219 0.03587 17 A1 0.10271 -0.10821 0.02289 0.04450 18 A2 -0.06807 0.04915 0.00394 0.06003 19 A3 -0.06384 -0.03047 -0.00384 0.06038 20 A4 -0.02693 -0.03240 0.01566 0.06201 21 A5 0.00554 0.02300 0.00679 0.08913 22 A6 0.02162 0.01030 0.01033 0.09063 23 A7 -0.03216 -0.00199 0.01089 0.10900 24 A8 -0.00889 0.01989 0.04852 0.11745 25 A9 0.01254 -0.00657 0.04331 0.13708 26 A10 -0.01918 -0.14309 -0.00753 0.14397 27 A11 -0.01110 0.10195 -0.01826 0.15264 28 A12 0.01376 0.00087 0.00193 0.25271 29 A13 -0.07611 -0.15033 0.02431 0.31746 30 A14 -0.01501 0.10719 0.00689 0.31815 31 A15 -0.04237 0.21743 0.00460 0.33487 32 A16 -0.10106 0.10520 0.01780 0.33583 33 A17 0.07521 -0.05707 0.01063 0.35236 34 A18 0.08422 0.03511 -0.00060 0.38094 35 A19 0.02420 0.03205 -0.00103 0.38170 36 A20 -0.00296 -0.02137 0.00176 0.38275 37 A21 -0.02142 -0.01256 -0.00226 0.38673 38 A22 0.00420 -0.01960 0.00156 0.38899 39 A23 -0.01552 0.00627 0.01650 0.40241 40 A24 -0.01229 -0.00216 0.01547 0.40656 41 A25 0.06873 0.14855 -0.02126 0.46661 42 A26 0.00571 -0.11447 -0.06642 0.66914 43 A27 0.04131 -0.20825 0.000001000.00000 44 A28 0.03746 -0.00123 0.000001000.00000 45 A29 0.02232 0.14880 0.000001000.00000 46 A30 0.01166 -0.10711 0.000001000.00000 47 D1 0.27334 0.04998 0.000001000.00000 48 D2 0.26829 0.03385 0.000001000.00000 49 D3 -0.12820 -0.01936 0.000001000.00000 50 D4 -0.13325 -0.03549 0.000001000.00000 51 D5 0.04686 0.17644 0.000001000.00000 52 D6 0.00423 -0.00376 0.000001000.00000 53 D7 0.08029 0.05611 0.000001000.00000 54 D8 0.05100 0.19142 0.000001000.00000 55 D9 0.00836 0.01121 0.000001000.00000 56 D10 0.08442 0.07109 0.000001000.00000 57 D11 0.03606 0.07461 0.000001000.00000 58 D12 0.12998 -0.03767 0.000001000.00000 59 D13 -0.21503 0.07315 0.000001000.00000 60 D14 0.05024 0.03292 0.000001000.00000 61 D15 0.14415 -0.07936 0.000001000.00000 62 D16 -0.20086 0.03146 0.000001000.00000 63 D17 0.04941 0.04280 0.000001000.00000 64 D18 0.14333 -0.06949 0.000001000.00000 65 D19 -0.20168 0.04133 0.000001000.00000 66 D20 -0.01461 0.08691 0.000001000.00000 67 D21 -0.01126 0.10416 0.000001000.00000 68 D22 -0.26653 -0.04411 0.000001000.00000 69 D23 -0.26318 -0.02686 0.000001000.00000 70 D24 0.13080 0.01975 0.000001000.00000 71 D25 0.13415 0.03700 0.000001000.00000 72 D26 -0.00074 0.00472 0.000001000.00000 73 D27 -0.08719 -0.05046 0.000001000.00000 74 D28 -0.00283 -0.01180 0.000001000.00000 75 D29 -0.08928 -0.06699 0.000001000.00000 76 D30 0.01142 -0.08630 0.000001000.00000 77 D31 0.00636 -0.10243 0.000001000.00000 78 D32 -0.03650 -0.07060 0.000001000.00000 79 D33 -0.04815 -0.03124 0.000001000.00000 80 D34 -0.05173 -0.04044 0.000001000.00000 81 D35 -0.13458 0.04231 0.000001000.00000 82 D36 -0.14623 0.08168 0.000001000.00000 83 D37 -0.14981 0.07248 0.000001000.00000 84 D38 0.21833 -0.07446 0.000001000.00000 85 D39 0.20669 -0.03510 0.000001000.00000 86 D40 0.20311 -0.04430 0.000001000.00000 87 D41 -0.05031 -0.17745 0.000001000.00000 88 D42 -0.05240 -0.19397 0.000001000.00000 RFO step: Lambda0=5.748880238D-06 Lambda=-1.49091299D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.03026000 RMS(Int)= 0.00219397 Iteration 2 RMS(Cart)= 0.00126720 RMS(Int)= 0.00096976 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00096974 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64240 -0.01208 0.00000 -0.01065 -0.01041 2.63200 R2 2.04347 0.00392 0.00000 0.00251 0.00251 2.04598 R3 2.10108 0.01135 0.00000 0.00144 0.00144 2.10252 R4 2.55388 -0.01038 0.00000 0.00559 0.00546 2.55934 R5 2.04409 -0.00878 0.00000 -0.00463 -0.00463 2.03946 R6 4.80915 0.04081 0.00000 0.02986 0.02981 4.83897 R7 2.03221 -0.00127 0.00000 -0.00108 -0.00108 2.03114 R8 2.03275 -0.00143 0.00000 -0.00131 -0.00131 2.03144 R9 2.65145 -0.01463 0.00000 -0.01249 -0.01236 2.63909 R10 2.04428 0.00420 0.00000 0.00255 0.00255 2.04682 R11 2.10066 0.00933 0.00000 -0.00166 -0.00166 2.09900 R12 2.56340 -0.01320 0.00000 0.00322 0.00295 2.56635 R13 2.04100 -0.00911 0.00000 -0.00397 -0.00397 2.03704 R14 2.03253 -0.00127 0.00000 -0.00113 -0.00113 2.03140 R15 2.03247 -0.00148 0.00000 -0.00124 -0.00124 2.03124 R16 4.78846 0.04024 0.00000 0.02765 0.02771 4.81617 A1 2.88327 -0.03962 0.00000 -0.09847 -0.09831 2.78496 A2 1.96940 -0.01814 0.00000 0.01111 0.01349 1.98289 A3 1.24146 0.03303 0.00000 0.03652 0.04110 1.28256 A4 2.17481 0.01065 0.00000 -0.00634 -0.00687 2.16794 A5 2.17766 -0.00728 0.00000 -0.00949 -0.00929 2.16837 A6 1.92845 -0.00419 0.00000 0.01437 0.01449 1.94294 A7 1.26876 0.00558 0.00000 0.01441 0.01533 1.28409 A8 2.17604 -0.00388 0.00000 -0.00918 -0.00941 2.16664 A9 2.07391 0.00095 0.00000 0.00378 0.00386 2.07777 A10 1.91597 -0.01358 0.00000 -0.01743 -0.01738 1.89860 A11 1.77804 0.00135 0.00000 -0.00375 -0.00449 1.77355 A12 1.99950 0.00467 0.00000 0.00709 0.00715 2.00666 A13 1.63262 0.01542 0.00000 0.00424 0.00310 1.63572 A14 1.48386 -0.02008 0.00000 -0.02565 -0.02736 1.45650 A15 2.63915 -0.00083 0.00000 -0.02515 -0.02636 2.61279 A16 2.81509 -0.03937 0.00000 -0.09050 -0.09033 2.72476 A17 1.98665 -0.01675 0.00000 0.01547 0.01740 2.00405 A18 1.25511 0.03470 0.00000 0.03926 0.04348 1.29859 A19 2.16404 0.01009 0.00000 -0.00344 -0.00401 2.16002 A20 2.17622 -0.00738 0.00000 -0.01158 -0.01130 2.16492 A21 1.93388 -0.00410 0.00000 0.01266 0.01284 1.94672 A22 2.16117 -0.00336 0.00000 -0.00759 -0.00784 2.15333 A23 2.06970 0.00114 0.00000 0.00325 0.00333 2.07304 A24 2.00615 0.00450 0.00000 0.00683 0.00688 2.01303 A25 1.62768 0.01462 0.00000 0.00310 0.00179 1.62947 A26 1.49824 -0.01824 0.00000 -0.02145 -0.02388 1.47436 A27 2.66217 0.00166 0.00000 -0.01821 -0.01955 2.64262 A28 1.28358 0.00630 0.00000 0.01636 0.01733 1.30091 A29 1.93058 -0.01414 0.00000 -0.02077 -0.02081 1.90977 A30 1.78537 0.00067 0.00000 -0.00338 -0.00408 1.78130 D1 -2.90869 -0.01938 0.00000 -0.05801 -0.05659 -2.96528 D2 0.31207 -0.00483 0.00000 -0.03303 -0.03208 0.27998 D3 -1.11589 -0.00632 0.00000 0.00996 0.01005 -1.10584 D4 2.10487 0.00823 0.00000 0.03494 0.03455 2.13943 D5 -1.74090 0.02388 0.00000 0.02946 0.02871 -1.71219 D6 0.04699 0.01143 0.00000 0.01881 0.01873 0.06572 D7 2.89689 0.01960 0.00000 0.02726 0.02684 2.92373 D8 1.33129 0.01089 0.00000 0.00673 0.00615 1.33744 D9 3.11918 -0.00156 0.00000 -0.00391 -0.00383 3.11535 D10 -0.31411 0.00661 0.00000 0.00454 0.00428 -0.30983 D11 0.07488 -0.00802 0.00000 -0.02498 -0.02517 0.04971 D12 -2.74026 0.03166 0.00000 0.06478 0.06400 -2.67626 D13 2.90910 -0.02252 0.00000 -0.05066 -0.05043 2.85867 D14 -2.04425 -0.00713 0.00000 -0.02100 -0.02104 -2.06528 D15 1.42380 0.03255 0.00000 0.06876 0.06814 1.49194 D16 0.78997 -0.02163 0.00000 -0.04668 -0.04630 0.74367 D17 2.11305 -0.00692 0.00000 -0.01896 -0.01886 2.09419 D18 -0.70209 0.03276 0.00000 0.07079 0.07031 -0.63177 D19 -1.33591 -0.02142 0.00000 -0.04465 -0.04412 -1.38004 D20 1.84593 -0.01057 0.00000 -0.00804 -0.00886 1.83707 D21 -1.13812 0.00179 0.00000 0.01126 0.01002 -1.12810 D22 -2.95501 -0.01981 0.00000 -0.05753 -0.05618 -3.01118 D23 0.34413 -0.00745 0.00000 -0.03823 -0.03729 0.30684 D24 -1.13571 -0.00415 0.00000 0.01350 0.01370 -1.12201 D25 2.16343 0.00821 0.00000 0.03280 0.03258 2.19602 D26 0.10113 0.01034 0.00000 0.01657 0.01653 0.11765 D27 2.90423 0.01937 0.00000 0.02685 0.02646 2.93069 D28 3.10427 -0.00099 0.00000 -0.00214 -0.00203 3.10224 D29 -0.37581 0.00804 0.00000 0.00814 0.00790 -0.36791 D30 1.87244 -0.01137 0.00000 -0.00571 -0.00645 1.86599 D31 -1.18998 0.00318 0.00000 0.01927 0.01805 -1.17193 D32 0.09093 -0.00819 0.00000 -0.02801 -0.02818 0.06275 D33 -2.01393 -0.00794 0.00000 -0.02665 -0.02663 -2.04056 D34 2.12429 -0.00653 0.00000 -0.02228 -0.02214 2.10215 D35 -2.79226 0.03164 0.00000 0.06995 0.06915 -2.72311 D36 1.38606 0.03189 0.00000 0.07131 0.07070 1.45676 D37 -0.75891 0.03330 0.00000 0.07568 0.07520 -0.68371 D38 2.92257 -0.02213 0.00000 -0.04779 -0.04765 2.87492 D39 0.81771 -0.02188 0.00000 -0.04642 -0.04610 0.77160 D40 -1.32726 -0.02047 0.00000 -0.04205 -0.04161 -1.36887 D41 -1.71613 0.02314 0.00000 0.03061 0.02999 -1.68615 D42 1.28701 0.01181 0.00000 0.01190 0.01143 1.29844 Item Value Threshold Converged? Maximum Force 0.040815 0.000450 NO RMS Force 0.017066 0.000300 NO Maximum Displacement 0.114855 0.001800 NO RMS Displacement 0.030468 0.001200 NO Predicted change in Energy=-4.225965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020737 -0.436141 0.206010 2 6 0 0.170198 0.151090 1.460080 3 6 0 1.351259 0.583114 1.962780 4 6 0 0.943838 -1.738220 2.964005 5 6 0 -0.237440 -1.940114 2.246954 6 6 0 -0.337063 -2.766501 1.173889 7 1 0 -0.463888 -0.841008 -0.673436 8 1 0 0.277561 0.242595 -0.637344 9 1 0 -0.621118 0.235973 2.189028 10 1 0 2.279206 0.568133 1.420607 11 1 0 1.349311 1.201503 2.842094 12 1 0 1.560503 -1.362075 3.771109 13 1 0 1.330443 -2.637720 3.488588 14 1 0 -1.130073 -1.349749 2.376032 15 1 0 0.457727 -3.413889 0.850218 16 1 0 -1.314188 -3.016463 0.802242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392793 0.000000 3 C 2.428046 1.354347 0.000000 4 C 3.186544 2.535706 2.560670 0.000000 5 C 2.548341 2.271228 2.995229 1.396546 0.000000 6 C 2.548605 2.975157 3.833105 2.429524 1.358053 7 H 1.082684 2.436846 3.503215 4.002208 3.128577 8 H 1.112604 2.102163 2.833624 4.163805 3.653577 9 H 2.189994 1.079236 2.015431 2.635738 2.210412 10 H 2.753996 2.150208 1.074831 3.079699 3.647966 11 H 3.375786 2.098485 1.074990 2.970058 3.569556 12 H 3.992263 3.092486 2.664131 1.083133 2.426886 13 H 4.163843 3.638471 3.564027 1.110743 2.118151 14 H 2.620694 2.186822 3.172340 2.190371 1.077954 15 H 3.077815 3.628179 4.244081 2.740852 2.146192 16 H 2.965734 3.559431 4.626922 3.377249 2.098835 6 7 8 9 10 6 C 0.000000 7 H 2.671370 0.000000 8 H 3.565528 1.313486 0.000000 9 H 3.182145 3.062403 2.965813 0.000000 10 H 4.245646 3.727635 2.889242 3.018721 0.000000 11 H 4.622967 4.451798 3.764924 2.289396 1.812867 12 H 3.509804 4.911584 4.863679 3.133083 3.125235 13 H 2.855694 4.875473 5.140825 3.708848 3.931181 14 H 2.020198 3.162575 3.687470 1.675864 4.026697 15 H 1.074972 3.128996 3.951605 4.034577 4.415838 16 H 1.074885 2.762832 3.902247 3.603035 5.113138 11 12 13 14 15 11 H 0.000000 12 H 2.734886 0.000000 13 H 3.893320 1.326656 0.000000 14 H 3.587959 3.030773 2.991786 0.000000 15 H 5.105325 3.735995 2.885319 3.018260 0.000000 16 H 5.389477 4.451407 3.788664 2.299706 1.816572 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 0.549136 1.495311 -0.177235 2 6 0 1.070785 0.354492 0.427981 3 6 0 1.833581 -0.564915 -0.210054 4 6 0 -0.552122 -1.494878 -0.185052 5 6 0 -1.084336 -0.362362 0.435025 6 6 0 -1.826618 0.573346 -0.211331 7 1 0 0.065051 2.458327 -0.279549 8 1 0 1.327414 2.203761 -0.538165 9 1 0 0.843775 0.044367 1.436464 10 1 0 2.159322 -0.475133 -1.230394 11 1 0 2.358979 -1.301088 0.370987 12 1 0 -0.047052 -2.451770 -0.234445 13 1 0 -1.306448 -2.210931 -0.574935 14 1 0 -0.829693 -0.045170 1.433289 15 1 0 -2.154607 0.468076 -1.229618 16 1 0 -2.359293 1.303595 0.370366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8212751 3.2464507 2.1841599 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 224.9042802891 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) = -231.274568598 A.U. after 15 cycles Convg = 0.4640D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005285622 0.048881757 -0.078042810 2 6 -0.022519011 0.035522775 -0.015197697 3 6 0.009263682 0.012022501 -0.018560242 4 6 0.029887426 -0.059770536 0.060419849 5 6 -0.011241560 -0.018120851 0.029988075 6 6 0.011141512 -0.020473884 0.014414827 7 1 -0.069052036 -0.038186258 0.051788739 8 1 0.075744133 0.011608550 0.023205312 9 1 0.004099783 0.003322759 -0.007576366 10 1 -0.003579057 -0.003322940 -0.004004014 11 1 0.001356268 -0.011768350 0.006856295 12 1 -0.048536168 0.077608356 0.005195715 13 1 0.008957389 -0.042170405 -0.066480437 14 1 0.004294525 -0.009582877 0.004968197 15 1 0.002658088 0.003507684 0.002833593 16 1 0.002239402 0.010921719 -0.009809035 ------------------------------------------------------------------- Cartesian Forces: Max 0.078042810 RMS 0.032914832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040824036 RMS 0.016248173 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 --- -0.29793 -0.05813 -0.04780 -0.03188 -0.02169 Eigenvalues --- -0.00786 -0.00738 -0.00407 0.00509 0.01959 Eigenvalues --- 0.02010 0.02392 0.02531 0.03242 0.03583 Eigenvalues --- 0.03624 0.04597 0.06005 0.06030 0.06231 Eigenvalues --- 0.08923 0.09059 0.10864 0.11838 0.13664 Eigenvalues --- 0.14330 0.15267 0.25318 0.31782 0.31823 Eigenvalues --- 0.33489 0.33623 0.35276 0.38095 0.38170 Eigenvalues --- 0.38309 0.38673 0.38921 0.40260 0.40666 Eigenvalues --- 0.46733 0.676211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26956 0.03050 -0.01479 -0.23072 0.04329 R6 R7 R8 R9 R10 1 0.35575 0.00230 0.00469 -0.27035 -0.03220 R11 R12 R13 R14 R15 1 0.01191 0.21552 -0.04568 -0.00154 -0.00482 R16 A1 A2 A3 A4 1 -0.32833 -0.10263 0.04432 -0.02611 -0.03304 A5 A6 A7 A8 A9 1 0.02199 0.01218 0.00353 0.01914 -0.00750 A10 A11 A12 A13 A14 1 -0.14849 0.10268 0.00171 -0.15386 0.09121 A15 A16 A17 A18 A19 1 0.21371 0.09173 -0.04939 0.03231 0.03137 A20 A21 A22 A23 A24 1 -0.02196 -0.01162 -0.01997 0.00798 -0.00256 A25 A26 A27 A28 A29 1 0.15140 -0.09949 -0.20685 -0.00482 0.15250 A30 D1 D2 D3 D4 1 -0.10810 0.05935 0.04387 -0.02104 -0.03652 D5 D6 D7 D8 D9 1 0.18054 -0.00122 0.05646 0.19520 0.01344 D10 D11 D12 D13 D14 1 0.07113 0.07352 -0.03130 0.06674 0.03175 D15 D16 D17 D18 D19 1 -0.07308 0.02497 0.04276 -0.06206 0.03598 D20 D21 D22 D23 D24 1 0.08973 0.10759 -0.05554 -0.03768 0.02163 D25 D26 D27 D28 D29 1 0.03949 0.00360 -0.04963 -0.01388 -0.06711 D30 D31 D32 D33 D34 1 -0.08953 -0.10501 -0.07181 -0.03205 -0.04215 D35 D36 D37 D38 D39 1 0.04072 0.08049 0.07039 -0.07203 -0.03226 D40 D41 D42 1 -0.04236 -0.17967 -0.19715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03875 0.26956 0.00326 -0.29793 2 R2 0.00192 0.03050 -0.04838 -0.05813 3 R3 0.00179 -0.01479 0.00522 -0.04780 4 R4 -0.02594 -0.23072 0.00135 -0.03188 5 R5 0.00000 0.04329 -0.04073 -0.02169 6 R6 0.27896 0.35575 -0.05488 -0.00786 7 R7 -0.00171 0.00230 -0.07372 -0.00738 8 R8 -0.00206 0.00469 -0.00466 -0.00407 9 R9 -0.03867 -0.27035 0.00053 0.00509 10 R10 -0.00194 -0.03220 -0.01615 0.01959 11 R11 -0.00192 0.01191 -0.00722 0.02010 12 R12 0.02622 0.21552 -0.00035 0.02392 13 R13 0.00000 -0.04568 -0.00798 0.02531 14 R14 0.00173 -0.00154 0.02389 0.03242 15 R15 0.00208 -0.00482 0.00324 0.03583 16 R16 -0.27962 -0.32833 0.01754 0.03624 17 A1 0.10153 -0.10263 0.02930 0.04597 18 A2 -0.07861 0.04432 0.00510 0.06005 19 A3 -0.09402 -0.02611 -0.00308 0.06030 20 A4 -0.02876 -0.03304 0.01817 0.06231 21 A5 0.00624 0.02199 0.00557 0.08923 22 A6 0.02262 0.01218 0.01197 0.09059 23 A7 -0.03223 0.00353 0.00884 0.10864 24 A8 -0.00843 0.01914 0.04430 0.11838 25 A9 0.01191 -0.00750 0.03818 0.13664 26 A10 -0.01823 -0.14849 -0.00574 0.14330 27 A11 -0.01267 0.10268 -0.01742 0.15267 28 A12 0.01365 0.00171 0.00251 0.25318 29 A13 -0.07986 -0.15386 0.01850 0.31782 30 A14 -0.03131 0.09121 0.01129 0.31823 31 A15 -0.05231 0.21371 0.00293 0.33489 32 A16 -0.09885 0.09173 0.01402 0.33623 33 A17 0.08185 -0.04939 0.00767 0.35276 34 A18 0.11135 0.03231 -0.00044 0.38095 35 A19 0.02736 0.03137 -0.00084 0.38170 36 A20 -0.00458 -0.02196 0.00141 0.38309 37 A21 -0.02262 -0.01162 -0.00182 0.38673 38 A22 0.00428 -0.01997 0.00138 0.38921 39 A23 -0.01531 0.00798 0.01316 0.40260 40 A24 -0.01210 -0.00256 0.01303 0.40666 41 A25 0.07419 0.15140 -0.01751 0.46733 42 A26 0.02557 -0.09949 -0.05320 0.67621 43 A27 0.05181 -0.20685 0.000001000.00000 44 A28 0.03725 -0.00482 0.000001000.00000 45 A29 0.02090 0.15250 0.000001000.00000 46 A30 0.01398 -0.10810 0.000001000.00000 47 D1 0.26277 0.05935 0.000001000.00000 48 D2 0.26025 0.04387 0.000001000.00000 49 D3 -0.13426 -0.02104 0.000001000.00000 50 D4 -0.13678 -0.03652 0.000001000.00000 51 D5 0.04614 0.18054 0.000001000.00000 52 D6 0.00493 -0.00122 0.000001000.00000 53 D7 0.08122 0.05646 0.000001000.00000 54 D8 0.04795 0.19520 0.000001000.00000 55 D9 0.00674 0.01344 0.000001000.00000 56 D10 0.08303 0.07113 0.000001000.00000 57 D11 0.03967 0.07352 0.000001000.00000 58 D12 0.12561 -0.03130 0.000001000.00000 59 D13 -0.21155 0.06674 0.000001000.00000 60 D14 0.05319 0.03175 0.000001000.00000 61 D15 0.13913 -0.07308 0.000001000.00000 62 D16 -0.19804 0.02497 0.000001000.00000 63 D17 0.05241 0.04276 0.000001000.00000 64 D18 0.13835 -0.06206 0.000001000.00000 65 D19 -0.19882 0.03598 0.000001000.00000 66 D20 -0.02013 0.08973 0.000001000.00000 67 D21 -0.01916 0.10759 0.000001000.00000 68 D22 -0.25513 -0.05554 0.000001000.00000 69 D23 -0.25416 -0.03768 0.000001000.00000 70 D24 0.13760 0.02163 0.000001000.00000 71 D25 0.13857 0.03949 0.000001000.00000 72 D26 -0.00112 0.00360 0.000001000.00000 73 D27 -0.08779 -0.04963 0.000001000.00000 74 D28 -0.00106 -0.01388 0.000001000.00000 75 D29 -0.08773 -0.06711 0.000001000.00000 76 D30 0.01575 -0.08953 0.000001000.00000 77 D31 0.01323 -0.10501 0.000001000.00000 78 D32 -0.03920 -0.07181 0.000001000.00000 79 D33 -0.05057 -0.03205 0.000001000.00000 80 D34 -0.05428 -0.04215 0.000001000.00000 81 D35 -0.13041 0.04072 0.000001000.00000 82 D36 -0.14177 0.08049 0.000001000.00000 83 D37 -0.14548 0.07039 0.000001000.00000 84 D38 0.21576 -0.07203 0.000001000.00000 85 D39 0.20439 -0.03226 0.000001000.00000 86 D40 0.20068 -0.04236 0.000001000.00000 87 D41 -0.04852 -0.17967 0.000001000.00000 88 D42 -0.04845 -0.19715 0.000001000.00000 RFO step: Lambda0=3.566127684D-05 Lambda=-1.40969962D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03116771 RMS(Int)= 0.00177192 Iteration 2 RMS(Cart)= 0.00120118 RMS(Int)= 0.00088526 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00088525 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 -0.00919 0.00000 -0.01130 -0.01115 2.62085 R2 2.04598 0.00312 0.00000 0.00304 0.00304 2.04902 R3 2.10252 0.00698 0.00000 -0.00322 -0.00322 2.09929 R4 2.55934 -0.00944 0.00000 0.00379 0.00388 2.56323 R5 2.03946 -0.00786 0.00000 -0.00386 -0.00386 2.03560 R6 4.83897 0.03506 0.00000 0.02094 0.02079 4.85975 R7 2.03114 -0.00102 0.00000 -0.00078 -0.00078 2.03035 R8 2.03144 -0.00116 0.00000 -0.00108 -0.00108 2.03035 R9 2.63909 -0.01183 0.00000 -0.01028 -0.01035 2.62874 R10 2.04682 0.00319 0.00000 0.00298 0.00298 2.04980 R11 2.09900 0.00587 0.00000 -0.00395 -0.00395 2.09505 R12 2.56635 -0.01034 0.00000 0.00209 0.00191 2.56826 R13 2.03704 -0.00821 0.00000 -0.00300 -0.00300 2.03404 R14 2.03140 -0.00100 0.00000 -0.00078 -0.00078 2.03062 R15 2.03124 -0.00118 0.00000 -0.00091 -0.00091 2.03032 R16 4.81617 0.03422 0.00000 0.02440 0.02456 4.84072 A1 2.78496 -0.04082 0.00000 -0.09363 -0.09329 2.69167 A2 1.98289 -0.01036 0.00000 0.02413 0.02586 2.00874 A3 1.28256 0.03139 0.00000 0.03871 0.04346 1.32601 A4 2.16794 0.00884 0.00000 -0.00185 -0.00209 2.16584 A5 2.16837 -0.00629 0.00000 -0.00647 -0.00640 2.16197 A6 1.94294 -0.00355 0.00000 0.00671 0.00676 1.94970 A7 1.28409 0.00701 0.00000 0.01578 0.01680 1.30089 A8 2.16664 -0.00401 0.00000 -0.00735 -0.00745 2.15918 A9 2.07777 0.00105 0.00000 0.00247 0.00242 2.08018 A10 1.89860 -0.01302 0.00000 -0.01647 -0.01662 1.88197 A11 1.77355 0.00061 0.00000 -0.00362 -0.00421 1.76934 A12 2.00666 0.00433 0.00000 0.00589 0.00595 2.01261 A13 1.63572 0.01204 0.00000 0.00633 0.00552 1.64124 A14 1.45650 -0.01867 0.00000 -0.02728 -0.02738 1.42912 A15 2.61279 -0.00542 0.00000 -0.03950 -0.04056 2.57223 A16 2.72476 -0.03956 0.00000 -0.08726 -0.08687 2.63789 A17 2.00405 -0.00935 0.00000 0.02473 0.02586 2.02991 A18 1.29859 0.03270 0.00000 0.03949 0.04342 1.34201 A19 2.16002 0.00869 0.00000 -0.00069 -0.00111 2.15892 A20 2.16492 -0.00672 0.00000 -0.00804 -0.00785 2.15707 A21 1.94672 -0.00340 0.00000 0.00649 0.00664 1.95336 A22 2.15333 -0.00344 0.00000 -0.00576 -0.00587 2.14745 A23 2.07304 0.00120 0.00000 0.00212 0.00205 2.07509 A24 2.01303 0.00407 0.00000 0.00551 0.00557 2.01861 A25 1.62947 0.01169 0.00000 0.00338 0.00231 1.63177 A26 1.47436 -0.01802 0.00000 -0.02781 -0.02915 1.44521 A27 2.64262 -0.00363 0.00000 -0.03483 -0.03615 2.60647 A28 1.30091 0.00758 0.00000 0.01733 0.01842 1.31933 A29 1.90977 -0.01360 0.00000 -0.02146 -0.02168 1.88809 A30 1.78130 0.00011 0.00000 -0.00174 -0.00233 1.77897 D1 -2.96528 -0.02062 0.00000 -0.05803 -0.05658 -3.02187 D2 0.27998 -0.00742 0.00000 -0.03742 -0.03637 0.24361 D3 -1.10584 -0.00398 0.00000 0.01636 0.01691 -1.08893 D4 2.13943 0.00922 0.00000 0.03698 0.03712 2.17655 D5 -1.71219 0.02164 0.00000 0.02540 0.02492 -1.68727 D6 0.06572 0.01084 0.00000 0.01646 0.01642 0.08214 D7 2.92373 0.01745 0.00000 0.02183 0.02143 2.94516 D8 1.33744 0.00967 0.00000 0.00648 0.00624 1.34367 D9 3.11535 -0.00114 0.00000 -0.00247 -0.00227 3.11308 D10 -0.30983 0.00548 0.00000 0.00291 0.00275 -0.30709 D11 0.04971 -0.00865 0.00000 -0.02005 -0.02022 0.02949 D12 -2.67626 0.03116 0.00000 0.06638 0.06578 -2.61048 D13 2.85867 -0.02281 0.00000 -0.05267 -0.05209 2.80658 D14 -2.06528 -0.00772 0.00000 -0.01796 -0.01813 -2.08341 D15 1.49194 0.03210 0.00000 0.06847 0.06787 1.55981 D16 0.74367 -0.02188 0.00000 -0.05058 -0.05000 0.69368 D17 2.09419 -0.00713 0.00000 -0.01538 -0.01541 2.07878 D18 -0.63177 0.03268 0.00000 0.07104 0.07058 -0.56119 D19 -1.38004 -0.02129 0.00000 -0.04800 -0.04728 -1.42732 D20 1.83707 -0.01061 0.00000 -0.01517 -0.01611 1.82096 D21 -1.12810 0.00052 0.00000 0.00121 -0.00002 -1.12812 D22 -3.01118 -0.02001 0.00000 -0.04728 -0.04625 -3.05743 D23 0.30684 -0.00888 0.00000 -0.03090 -0.03017 0.27667 D24 -1.12201 -0.00214 0.00000 0.01684 0.01743 -1.10458 D25 2.19602 0.00900 0.00000 0.03322 0.03351 2.22953 D26 0.11765 0.00980 0.00000 0.01483 0.01486 0.13251 D27 2.93069 0.01726 0.00000 0.02274 0.02238 2.95307 D28 3.10224 -0.00059 0.00000 -0.00098 -0.00079 3.10145 D29 -0.36791 0.00687 0.00000 0.00693 0.00673 -0.36118 D30 1.86599 -0.01099 0.00000 -0.01166 -0.01262 1.85337 D31 -1.17193 0.00222 0.00000 0.00896 0.00759 -1.16434 D32 0.06275 -0.00916 0.00000 -0.02089 -0.02095 0.04180 D33 -2.04056 -0.00891 0.00000 -0.02145 -0.02146 -2.06202 D34 2.10215 -0.00718 0.00000 -0.01661 -0.01648 2.08567 D35 -2.72311 0.03177 0.00000 0.07142 0.07063 -2.65248 D36 1.45676 0.03202 0.00000 0.07086 0.07012 1.52688 D37 -0.68371 0.03375 0.00000 0.07570 0.07510 -0.60861 D38 2.87492 -0.02240 0.00000 -0.05132 -0.05080 2.82412 D39 0.77160 -0.02214 0.00000 -0.05188 -0.05131 0.72030 D40 -1.36887 -0.02042 0.00000 -0.04704 -0.04633 -1.41520 D41 -1.68615 0.02110 0.00000 0.02934 0.02894 -1.65721 D42 1.29844 0.01071 0.00000 0.01353 0.01329 1.31173 Item Value Threshold Converged? Maximum Force 0.040824 0.000450 NO RMS Force 0.016248 0.000300 NO Maximum Displacement 0.108317 0.001800 NO RMS Displacement 0.031430 0.001200 NO Predicted change in Energy=-4.114930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040282 -0.427508 0.197201 2 6 0 0.170041 0.165302 1.444282 3 6 0 1.349005 0.584380 1.967964 4 6 0 0.951363 -1.755031 2.959190 5 6 0 -0.235338 -1.956411 2.261864 6 6 0 -0.343016 -2.764224 1.174252 7 1 0 -0.520481 -0.833368 -0.637374 8 1 0 0.334616 0.212662 -0.661661 9 1 0 -0.634064 0.248096 2.156257 10 1 0 2.280747 0.561160 1.433467 11 1 0 1.342147 1.193499 2.853005 12 1 0 1.505054 -1.329162 3.789044 13 1 0 1.387762 -2.646042 3.453927 14 1 0 -1.122642 -1.366264 2.413477 15 1 0 0.452879 -3.402986 0.837786 16 1 0 -1.321340 -3.003575 0.800177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386893 0.000000 3 C 2.423278 1.356402 0.000000 4 C 3.197025 2.567701 2.571671 0.000000 5 C 2.583862 2.309640 3.008677 1.391071 0.000000 6 C 2.561599 2.986347 3.834849 2.424849 1.359065 7 H 1.084293 2.409866 3.506105 3.993878 3.122196 8 H 1.110898 2.112895 2.842901 4.166864 3.684661 9 H 2.179239 1.077195 2.020174 2.677835 2.242762 10 H 2.743265 2.147534 1.074416 3.075684 3.654462 11 H 3.372805 2.101314 1.074417 2.976208 3.572092 12 H 3.982446 3.084410 2.646190 1.084710 2.398892 13 H 4.164596 3.664037 3.556011 1.108652 2.128629 14 H 2.673113 2.226221 3.180021 2.179551 1.076368 15 H 3.071491 3.630498 4.240216 2.732141 2.143413 16 H 2.975519 3.561021 4.622541 3.374223 2.100591 6 7 8 9 10 6 C 0.000000 7 H 2.653618 0.000000 8 H 3.562529 1.351281 0.000000 9 H 3.181684 2.997806 2.979977 0.000000 10 H 4.243761 3.752328 2.880701 3.019364 0.000000 11 H 4.617528 4.445258 3.785504 2.298838 1.815465 12 H 3.508832 4.893033 4.853444 3.119224 3.118294 13 H 2.864695 4.864763 5.120485 3.761351 3.894332 14 H 2.024299 3.155038 3.751411 1.706173 4.032176 15 H 1.074558 3.118728 3.916024 4.031155 4.405723 16 H 1.074402 2.723550 3.901710 3.589521 5.107194 11 12 13 14 15 11 H 0.000000 12 H 2.695649 0.000000 13 H 3.886549 1.363904 0.000000 14 H 3.580609 2.966201 3.003747 0.000000 15 H 5.097017 3.757358 2.879438 3.018825 0.000000 16 H 5.378076 4.441338 3.809127 2.307164 1.819011 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 0.584457 1.488195 -0.190405 2 6 0 1.089517 0.355152 0.429758 3 6 0 1.825935 -0.592882 -0.201705 4 6 0 -0.585236 -1.487159 -0.198080 5 6 0 -1.105490 -0.363417 0.435655 6 6 0 -1.818440 0.600679 -0.204094 7 1 0 0.084482 2.450152 -0.209252 8 1 0 1.349526 2.181256 -0.600809 9 1 0 0.852592 0.067933 1.440559 10 1 0 2.146685 -0.515840 -1.224228 11 1 0 2.330032 -1.340266 0.382824 12 1 0 -0.068316 -2.440328 -0.168824 13 1 0 -1.322374 -2.186659 -0.641290 14 1 0 -0.847745 -0.073066 1.439563 15 1 0 -2.137384 0.512330 -1.226417 16 1 0 -2.331953 1.341075 0.381104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8019084 3.2210563 2.1720875 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 224.4775726805 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) = -231.315007422 A.U. after 15 cycles Convg = 0.2136D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327114 0.041021867 -0.081365554 2 6 -0.020481829 0.032348484 -0.013925051 3 6 0.008363165 0.007664292 -0.016061134 4 6 0.033775931 -0.050831366 0.063574957 5 6 -0.009684000 -0.016213022 0.027274266 6 6 0.011043568 -0.016475358 0.011555804 7 1 -0.063725399 -0.028003828 0.053889679 8 1 0.072902218 0.004906794 0.023658972 9 1 0.002438233 0.002521825 -0.007119029 10 1 -0.003043459 -0.002876203 -0.003535699 11 1 0.001308338 -0.010554974 0.006133960 12 1 -0.052190740 0.066893544 0.003004875 13 1 0.010628167 -0.035422583 -0.065997237 14 1 0.003901670 -0.007781342 0.005540304 15 1 0.002329669 0.003042784 0.002344909 16 1 0.002107355 0.009759084 -0.008974019 ------------------------------------------------------------------- Cartesian Forces: Max 0.081365554 RMS 0.031249347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040179383 RMS 0.015280200 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 --- -0.29771 -0.05238 -0.04720 -0.03128 -0.01927 Eigenvalues --- -0.00750 -0.00433 0.00178 0.00640 0.01968 Eigenvalues --- 0.02023 0.02392 0.02612 0.03347 0.03610 Eigenvalues --- 0.03717 0.04595 0.06006 0.06034 0.06227 Eigenvalues --- 0.08924 0.09257 0.10816 0.11882 0.13630 Eigenvalues --- 0.14252 0.15237 0.25336 0.31771 0.31820 Eigenvalues --- 0.33492 0.33672 0.35268 0.38096 0.38170 Eigenvalues --- 0.38345 0.38674 0.38950 0.40280 0.40672 Eigenvalues --- 0.46801 0.676961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26855 0.03060 -0.01493 -0.23220 0.04362 R6 R7 R8 R9 R10 1 0.35810 0.00231 0.00472 -0.27051 -0.03146 R11 R12 R13 R14 R15 1 0.01178 0.21793 -0.04605 -0.00157 -0.00486 R16 A1 A2 A3 A4 1 -0.33133 -0.09682 0.03889 -0.02082 -0.03537 A5 A6 A7 A8 A9 1 0.02322 0.01341 0.00792 0.01882 -0.00837 A10 A11 A12 A13 A14 1 -0.15286 0.10356 0.00226 -0.15690 0.07233 A15 A16 A17 A18 A19 1 0.20709 0.08037 -0.03993 0.02976 0.03269 A20 A21 A22 A23 A24 1 -0.02231 -0.01278 -0.01964 0.00889 -0.00309 A25 A26 A27 A28 A29 1 0.15459 -0.08320 -0.20544 -0.00827 0.15548 A30 D1 D2 D3 D4 1 -0.10848 0.06448 0.04985 -0.02177 -0.03641 D5 D6 D7 D8 D9 1 0.18390 0.00091 0.05664 0.19809 0.01511 D10 D11 D12 D13 D14 1 0.07084 0.07363 -0.02622 0.05926 0.03230 D15 D16 D17 D18 D19 1 -0.06755 0.01793 0.04411 -0.05574 0.02974 D20 D21 D22 D23 D24 1 0.09159 0.10941 -0.06310 -0.04527 0.02451 D25 D26 D27 D28 D29 1 0.04234 0.00229 -0.04940 -0.01534 -0.06703 D30 D31 D32 D33 D34 1 -0.09260 -0.10724 -0.07272 -0.03380 -0.04479 D35 D36 D37 D38 D39 1 0.04088 0.07981 0.06882 -0.06744 -0.02852 D40 D41 D42 1 -0.03951 -0.18138 -0.19902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03391 0.26855 0.00446 -0.29771 2 R2 0.00194 0.03060 -0.03898 -0.05238 3 R3 0.00182 -0.01493 0.00655 -0.04720 4 R4 -0.03247 -0.23220 0.00156 -0.03128 5 R5 0.00000 0.04362 0.01709 -0.01927 6 R6 0.28975 0.35810 0.01055 -0.00750 7 R7 -0.00172 0.00231 -0.02211 -0.00433 8 R8 -0.00208 0.00472 -0.08287 0.00178 9 R9 -0.03415 -0.27051 0.04867 0.00640 10 R10 -0.00195 -0.03146 -0.01760 0.01968 11 R11 -0.00191 0.01178 -0.01498 0.02023 12 R12 0.03292 0.21793 -0.00160 0.02392 13 R13 0.00000 -0.04605 -0.01778 0.02612 14 R14 0.00174 -0.00157 0.02979 0.03347 15 R15 0.00209 -0.00486 -0.00690 0.03610 16 R16 -0.29026 -0.33133 0.02477 0.03717 17 A1 0.09943 -0.09682 0.01518 0.04595 18 A2 -0.08316 0.03889 0.00554 0.06006 19 A3 -0.12231 -0.02082 -0.00475 0.06034 20 A4 -0.03092 -0.03537 0.01742 0.06227 21 A5 0.00743 0.02322 -0.00253 0.08924 22 A6 0.02335 0.01341 -0.01749 0.09257 23 A7 -0.03375 0.00792 0.00737 0.10816 24 A8 -0.00764 0.01882 0.03950 0.11882 25 A9 0.01135 -0.00837 -0.03315 0.13630 26 A10 -0.01557 -0.15286 -0.00394 0.14252 27 A11 -0.01503 0.10356 -0.01432 0.15237 28 A12 0.01344 0.00226 0.00222 0.25336 29 A13 -0.08257 -0.15690 0.01618 0.31771 30 A14 -0.04264 0.07233 0.00640 0.31820 31 A15 -0.06078 0.20709 0.00192 0.33492 32 A16 -0.09595 0.08037 0.01083 0.33672 33 A17 0.08316 -0.03993 0.00607 0.35268 34 A18 0.13711 0.02976 -0.00031 0.38096 35 A19 0.03055 0.03269 -0.00068 0.38170 36 A20 -0.00659 -0.02231 0.00108 0.38345 37 A21 -0.02344 -0.01278 -0.00143 0.38674 38 A22 0.00403 -0.01964 0.00121 0.38950 39 A23 -0.01513 0.00889 0.01008 0.40280 40 A24 -0.01181 -0.00309 0.01070 0.40672 41 A25 0.07817 0.15459 -0.01386 0.46801 42 A26 0.03989 -0.08320 -0.04147 0.67696 43 A27 0.06151 -0.20544 0.000001000.00000 44 A28 0.03807 -0.00827 0.000001000.00000 45 A29 0.01795 0.15548 0.000001000.00000 46 A30 0.01718 -0.10848 0.000001000.00000 47 D1 0.25026 0.06448 0.000001000.00000 48 D2 0.25017 0.04985 0.000001000.00000 49 D3 -0.14303 -0.02177 0.000001000.00000 50 D4 -0.14312 -0.03641 0.000001000.00000 51 D5 0.04360 0.18390 0.000001000.00000 52 D6 0.00478 0.00091 0.000001000.00000 53 D7 0.08197 0.05664 0.000001000.00000 54 D8 0.04320 0.19809 0.000001000.00000 55 D9 0.00438 0.01511 0.000001000.00000 56 D10 0.08157 0.07084 0.000001000.00000 57 D11 0.04223 0.07363 0.000001000.00000 58 D12 0.12106 -0.02622 0.000001000.00000 59 D13 -0.20690 0.05926 0.000001000.00000 60 D14 0.05535 0.03230 0.000001000.00000 61 D15 0.13417 -0.06755 0.000001000.00000 62 D16 -0.19378 0.01793 0.000001000.00000 63 D17 0.05435 0.04411 0.000001000.00000 64 D18 0.13318 -0.05574 0.000001000.00000 65 D19 -0.19478 0.02974 0.000001000.00000 66 D20 -0.02646 0.09159 0.000001000.00000 67 D21 -0.02762 0.10941 0.000001000.00000 68 D22 -0.24397 -0.06310 0.000001000.00000 69 D23 -0.24513 -0.04527 0.000001000.00000 70 D24 0.14671 0.02451 0.000001000.00000 71 D25 0.14556 0.04234 0.000001000.00000 72 D26 -0.00065 0.00229 0.000001000.00000 73 D27 -0.08797 -0.04940 0.000001000.00000 74 D28 0.00127 -0.01534 0.000001000.00000 75 D29 -0.08605 -0.06703 0.000001000.00000 76 D30 0.02231 -0.09260 0.000001000.00000 77 D31 0.02222 -0.10724 0.000001000.00000 78 D32 -0.04200 -0.07272 0.000001000.00000 79 D33 -0.05313 -0.03380 0.000001000.00000 80 D34 -0.05677 -0.04479 0.000001000.00000 81 D35 -0.12521 0.04088 0.000001000.00000 82 D36 -0.13634 0.07981 0.000001000.00000 83 D37 -0.13998 0.06882 0.000001000.00000 84 D38 0.21186 -0.06744 0.000001000.00000 85 D39 0.20073 -0.02852 0.000001000.00000 86 D40 0.19709 -0.03951 0.000001000.00000 87 D41 -0.04488 -0.18138 0.000001000.00000 88 D42 -0.04296 -0.19902 0.000001000.00000 RFO step: Lambda0=6.686167674D-05 Lambda=-1.30945705D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.03317062 RMS(Int)= 0.00151946 Iteration 2 RMS(Cart)= 0.00113691 RMS(Int)= 0.00081200 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00081200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62085 -0.00715 0.00000 -0.01126 -0.01123 2.60962 R2 2.04902 0.00196 0.00000 0.00156 0.00156 2.05058 R3 2.09929 0.00385 0.00000 -0.00537 -0.00537 2.09392 R4 2.56323 -0.00674 0.00000 0.00619 0.00632 2.56954 R5 2.03560 -0.00633 0.00000 -0.00343 -0.00343 2.03217 R6 4.85975 0.02895 0.00000 0.01393 0.01383 4.87359 R7 2.03035 -0.00082 0.00000 -0.00063 -0.00063 2.02972 R8 2.03035 -0.00094 0.00000 -0.00107 -0.00107 2.02928 R9 2.62874 -0.00986 0.00000 -0.00879 -0.00891 2.61984 R10 2.04980 0.00192 0.00000 0.00169 0.00169 2.05150 R11 2.09505 0.00320 0.00000 -0.00559 -0.00559 2.08946 R12 2.56826 -0.00706 0.00000 0.00225 0.00221 2.57047 R13 2.03404 -0.00670 0.00000 -0.00261 -0.00261 2.03143 R14 2.03062 -0.00082 0.00000 -0.00066 -0.00066 2.02996 R15 2.03032 -0.00097 0.00000 -0.00097 -0.00097 2.02935 R16 4.84072 0.02837 0.00000 0.02261 0.02271 4.86343 A1 2.69167 -0.04018 0.00000 -0.08993 -0.08952 2.60215 A2 2.00874 -0.00385 0.00000 0.03069 0.03161 2.04035 A3 1.32601 0.03017 0.00000 0.04176 0.04601 1.37202 A4 2.16584 0.00684 0.00000 -0.00256 -0.00265 2.16319 A5 2.16197 -0.00655 0.00000 -0.01273 -0.01274 2.14923 A6 1.94970 -0.00137 0.00000 0.01333 0.01329 1.96299 A7 1.30089 0.00825 0.00000 0.02293 0.02394 1.32483 A8 2.15918 -0.00418 0.00000 -0.01028 -0.01027 2.14891 A9 2.08018 0.00128 0.00000 0.00445 0.00436 2.08454 A10 1.88197 -0.01207 0.00000 -0.01767 -0.01788 1.86409 A11 1.76934 -0.00046 0.00000 -0.00729 -0.00783 1.76151 A12 2.01261 0.00395 0.00000 0.00622 0.00623 2.01884 A13 1.64124 0.00883 0.00000 0.00354 0.00292 1.64416 A14 1.42912 -0.01591 0.00000 -0.02148 -0.02066 1.40846 A15 2.57223 -0.00888 0.00000 -0.04615 -0.04706 2.52517 A16 2.63789 -0.03811 0.00000 -0.08168 -0.08124 2.55665 A17 2.02991 -0.00356 0.00000 0.03028 0.03064 2.06055 A18 1.34201 0.03086 0.00000 0.04101 0.04478 1.38679 A19 2.15892 0.00698 0.00000 -0.00043 -0.00073 2.15819 A20 2.15707 -0.00707 0.00000 -0.01465 -0.01452 2.14254 A21 1.95336 -0.00131 0.00000 0.01269 0.01279 1.96615 A22 2.14745 -0.00361 0.00000 -0.00819 -0.00817 2.13929 A23 2.07509 0.00139 0.00000 0.00393 0.00382 2.07891 A24 2.01861 0.00367 0.00000 0.00575 0.00573 2.02434 A25 1.63177 0.00846 0.00000 -0.00128 -0.00206 1.62972 A26 1.44521 -0.01643 0.00000 -0.02353 -0.02374 1.42147 A27 2.60647 -0.00766 0.00000 -0.03962 -0.04070 2.56577 A28 1.31933 0.00878 0.00000 0.02404 0.02510 1.34443 A29 1.88809 -0.01272 0.00000 -0.02397 -0.02428 1.86381 A30 1.77897 -0.00086 0.00000 -0.00469 -0.00521 1.77375 D1 -3.02187 -0.02017 0.00000 -0.05097 -0.04974 -3.07161 D2 0.24361 -0.00841 0.00000 -0.03055 -0.02973 0.21388 D3 -1.08893 -0.00156 0.00000 0.01686 0.01767 -1.07125 D4 2.17655 0.01020 0.00000 0.03728 0.03768 2.21423 D5 -1.68727 0.01888 0.00000 0.02391 0.02370 -1.66357 D6 0.08214 0.01005 0.00000 0.01836 0.01839 0.10053 D7 2.94516 0.01528 0.00000 0.02112 0.02082 2.96598 D8 1.34367 0.00796 0.00000 0.00415 0.00404 1.34772 D9 3.11308 -0.00088 0.00000 -0.00140 -0.00126 3.11182 D10 -0.30709 0.00435 0.00000 0.00136 0.00117 -0.30592 D11 0.02949 -0.00870 0.00000 -0.01913 -0.01935 0.01014 D12 -2.61048 0.02972 0.00000 0.06205 0.06151 -2.54896 D13 2.80658 -0.02311 0.00000 -0.05948 -0.05857 2.74801 D14 -2.08341 -0.00756 0.00000 -0.01532 -0.01559 -2.09901 D15 1.55981 0.03086 0.00000 0.06586 0.06527 1.62508 D16 0.69368 -0.02197 0.00000 -0.05567 -0.05482 0.63886 D17 2.07878 -0.00658 0.00000 -0.01108 -0.01129 2.06749 D18 -0.56119 0.03183 0.00000 0.07010 0.06957 -0.49162 D19 -1.42732 -0.02099 0.00000 -0.05143 -0.05051 -1.47783 D20 1.82096 -0.01084 0.00000 -0.02272 -0.02366 1.79730 D21 -1.12812 -0.00108 0.00000 -0.00760 -0.00885 -1.13697 D22 -3.05743 -0.01901 0.00000 -0.04204 -0.04122 -3.09865 D23 0.27667 -0.00925 0.00000 -0.02692 -0.02641 0.25027 D24 -1.10458 0.00010 0.00000 0.01960 0.02058 -1.08400 D25 2.22953 0.00987 0.00000 0.03472 0.03539 2.26492 D26 0.13251 0.00908 0.00000 0.01608 0.01617 0.14868 D27 2.95307 0.01519 0.00000 0.02272 0.02245 2.97552 D28 3.10145 -0.00038 0.00000 -0.00003 0.00013 3.10158 D29 -0.36118 0.00573 0.00000 0.00661 0.00641 -0.35477 D30 1.85337 -0.01097 0.00000 -0.01883 -0.01979 1.83358 D31 -1.16434 0.00080 0.00000 0.00159 0.00022 -1.16412 D32 0.04180 -0.00945 0.00000 -0.02081 -0.02095 0.02085 D33 -2.06202 -0.00898 0.00000 -0.02018 -0.02027 -2.08230 D34 2.08567 -0.00692 0.00000 -0.01334 -0.01339 2.07228 D35 -2.65248 0.03074 0.00000 0.06742 0.06671 -2.58577 D36 1.52688 0.03120 0.00000 0.06805 0.06738 1.59426 D37 -0.60861 0.03327 0.00000 0.07488 0.07426 -0.53435 D38 2.82412 -0.02275 0.00000 -0.05667 -0.05594 2.76819 D39 0.72030 -0.02229 0.00000 -0.05604 -0.05526 0.66503 D40 -1.41520 -0.02022 0.00000 -0.04920 -0.04838 -1.46358 D41 -1.65721 0.01856 0.00000 0.02920 0.02905 -1.62816 D42 1.31173 0.00909 0.00000 0.01308 0.01301 1.32474 Item Value Threshold Converged? Maximum Force 0.040179 0.000450 NO RMS Force 0.015280 0.000300 NO Maximum Displacement 0.118041 0.001800 NO RMS Displacement 0.033489 0.001200 NO Predicted change in Energy=-3.932135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056313 -0.416201 0.184081 2 6 0 0.166494 0.179752 1.424940 3 6 0 1.344811 0.579625 1.973186 4 6 0 0.958683 -1.771453 2.960372 5 6 0 -0.232890 -1.972528 2.280878 6 6 0 -0.347189 -2.756729 1.175348 7 1 0 -0.573141 -0.818522 -0.602946 8 1 0 0.390968 0.178217 -0.689109 9 1 0 -0.655541 0.260222 2.113580 10 1 0 2.279515 0.545039 1.445188 11 1 0 1.335860 1.178601 2.864421 12 1 0 1.449301 -1.303551 3.808251 13 1 0 1.450226 -2.649127 3.419317 14 1 0 -1.112959 -1.382637 2.462835 15 1 0 0.452021 -3.383685 0.825898 16 1 0 -1.325455 -2.986496 0.796619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380953 0.000000 3 C 2.419254 1.359744 0.000000 4 C 3.218504 2.606208 2.578992 0.000000 5 C 2.627233 2.350414 3.016173 1.386358 0.000000 6 C 2.573615 2.991502 3.825005 2.421235 1.360233 7 H 1.085121 2.378220 3.502829 3.993970 3.124731 8 H 1.108056 2.125933 2.856354 4.176389 3.719641 9 H 2.165006 1.075380 2.030550 2.729557 2.278551 10 H 2.730751 2.144459 1.074082 3.067005 3.653588 11 H 3.371180 2.106471 1.073849 2.975616 3.568068 12 H 3.982765 3.086415 2.631488 1.085605 2.368579 13 H 4.170816 3.691621 3.539385 1.105693 2.141660 14 H 2.737502 2.270525 3.182901 2.165738 1.074989 15 H 3.061776 3.624701 4.221512 2.722494 2.139494 16 H 2.981761 3.556097 4.607803 3.372750 2.103534 6 7 8 9 10 6 C 0.000000 7 H 2.640081 0.000000 8 H 3.554572 1.389396 0.000000 9 H 3.174485 2.924038 2.992820 0.000000 10 H 4.227773 3.767201 2.873394 3.023644 0.000000 11 H 4.601352 4.433443 3.810664 2.317942 1.818271 12 H 3.503040 4.876904 4.852005 3.122123 3.112974 13 H 2.877096 4.860425 5.098536 3.821454 3.845465 14 H 2.032770 3.163644 3.825286 1.740746 4.032422 15 H 1.074209 3.110082 3.871191 4.020308 4.377000 16 H 1.073887 2.687911 3.894728 3.567121 5.088044 11 12 13 14 15 11 H 0.000000 12 H 2.657962 0.000000 13 H 3.869430 1.400659 0.000000 14 H 3.566220 2.895095 3.014759 0.000000 15 H 5.074564 3.770405 2.874337 3.022071 0.000000 16 H 5.357838 4.427359 3.833637 2.322454 1.821548 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 0.636176 1.479737 -0.202235 2 6 0 1.111250 0.349066 0.432524 3 6 0 1.805416 -0.638187 -0.193870 4 6 0 -0.632972 -1.477962 -0.209328 5 6 0 -1.130691 -0.356718 0.436486 6 6 0 -1.798119 0.644462 -0.197873 7 1 0 0.135868 2.440722 -0.141528 8 1 0 1.388656 2.147863 -0.666098 9 1 0 0.860813 0.095360 1.447096 10 1 0 2.118790 -0.575600 -1.219312 11 1 0 2.280311 -1.402751 0.391849 12 1 0 -0.120413 -2.429310 -0.105608 13 1 0 -1.352188 -2.151064 -0.711543 14 1 0 -0.868521 -0.103641 1.447831 15 1 0 -2.104218 0.575179 -1.225214 16 1 0 -2.285456 1.400852 0.388309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7601165 3.2059031 2.1614365 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 224.0271067512 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) = -231.353727371 A.U. after 14 cycles Convg = 0.8569D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005661563 0.033062030 -0.082149135 2 6 -0.016639800 0.029308868 -0.012982853 3 6 0.006267669 0.003159063 -0.013798551 4 6 0.036142115 -0.040653705 0.065231829 5 6 -0.007527812 -0.014975845 0.024030512 6 6 0.010686515 -0.012522080 0.009711395 7 1 -0.057132223 -0.018926944 0.053778695 8 1 0.069069166 -0.000511085 0.024124948 9 1 0.001433023 0.001940623 -0.006216197 10 1 -0.002484528 -0.002342789 -0.002926099 11 1 0.001111930 -0.009346437 0.005401236 12 1 -0.053585641 0.056079718 0.001304991 13 1 0.011239108 -0.029123117 -0.064654256 14 1 0.003271231 -0.006410342 0.005487726 15 1 0.001893429 0.002553092 0.001744323 16 1 0.001917382 0.008708950 -0.008088563 ------------------------------------------------------------------- Cartesian Forces: Max 0.082149135 RMS 0.029339281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037760592 RMS 0.014230735 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 --- -0.29743 -0.04930 -0.04598 -0.03089 -0.01932 Eigenvalues --- -0.00724 -0.00398 0.00472 0.01370 0.01993 Eigenvalues --- 0.02084 0.02392 0.02724 0.03454 0.03692 Eigenvalues --- 0.03757 0.04600 0.06006 0.06028 0.06243 Eigenvalues --- 0.08916 0.09344 0.10759 0.11930 0.13584 Eigenvalues --- 0.14159 0.15202 0.25363 0.31756 0.31818 Eigenvalues --- 0.33499 0.33662 0.35291 0.38097 0.38171 Eigenvalues --- 0.38385 0.38674 0.38993 0.40286 0.40671 Eigenvalues --- 0.46839 0.677161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26728 0.03055 -0.01501 -0.23363 0.04377 R6 R7 R8 R9 R10 1 0.36186 0.00232 0.00473 -0.27057 -0.03079 R11 R12 R13 R14 R15 1 0.01155 0.22073 -0.04645 -0.00161 -0.00494 R16 A1 A2 A3 A4 1 -0.33517 -0.09262 0.03264 -0.01498 -0.03966 A5 A6 A7 A8 A9 1 0.02441 0.01653 0.01238 0.01851 -0.00900 A10 A11 A12 A13 A14 1 -0.15694 0.10361 0.00271 -0.15997 0.05361 A15 A16 A17 A18 A19 1 0.19918 0.07145 -0.02990 0.02689 0.03532 A20 A21 A22 A23 A24 1 -0.02439 -0.01343 -0.01992 0.01006 -0.00336 A25 A26 A27 A28 A29 1 0.15711 -0.06518 -0.20209 -0.01059 0.15762 A30 D1 D2 D3 D4 1 -0.10865 0.06695 0.05387 -0.02332 -0.03640 D5 D6 D7 D8 D9 1 0.18653 0.00331 0.05708 0.19955 0.01633 D10 D11 D12 D13 D14 1 0.07010 0.07355 -0.02293 0.05013 0.03402 D15 D16 D17 D18 D19 1 -0.06246 0.01059 0.04646 -0.05002 0.02303 D20 D21 D22 D23 D24 1 0.09247 0.10983 -0.06801 -0.05065 0.02795 D25 D26 D27 D28 D29 1 0.04531 0.00136 -0.04887 -0.01633 -0.06655 D30 D31 D32 D33 D34 1 -0.09520 -0.10827 -0.07426 -0.03699 -0.04851 D35 D36 D37 D38 D39 1 0.04199 0.07927 0.06775 -0.06180 -0.02453 D40 D41 D42 1 -0.03604 -0.18199 -0.19968 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02966 0.26728 0.00523 -0.29743 2 R2 0.00196 0.03055 -0.03548 -0.04930 3 R3 0.00185 -0.01501 0.01055 -0.04598 4 R4 -0.03819 -0.23363 0.00144 -0.03089 5 R5 0.00000 0.04377 0.01703 -0.01932 6 R6 0.30000 0.36186 0.00845 -0.00724 7 R7 -0.00174 0.00232 0.00402 -0.00398 8 R8 -0.00210 0.00473 -0.02046 0.00472 9 R9 -0.03009 -0.27057 -0.07461 0.01370 10 R10 -0.00197 -0.03079 0.01233 0.01993 11 R11 -0.00191 0.01155 0.03713 0.02084 12 R12 0.03876 0.22073 -0.00251 0.02392 13 R13 0.00000 -0.04645 -0.03188 0.02724 14 R14 0.00175 -0.00161 0.03553 0.03454 15 R15 0.00211 -0.00494 -0.03422 0.03692 16 R16 -0.30043 -0.33517 0.01917 0.03757 17 A1 0.09660 -0.09262 0.01233 0.04600 18 A2 -0.08220 0.03264 -0.00692 0.06006 19 A3 -0.14784 -0.01498 -0.00414 0.06028 20 A4 -0.03267 -0.03966 0.01914 0.06243 21 A5 0.00860 0.02441 -0.00179 0.08916 22 A6 0.02364 0.01653 -0.02012 0.09344 23 A7 -0.03583 0.01238 0.00600 0.10759 24 A8 -0.00656 0.01851 0.03617 0.11930 25 A9 0.01080 -0.00900 -0.02592 0.13584 26 A10 -0.01234 -0.15694 -0.00216 0.14159 27 A11 -0.01764 0.10361 -0.01107 0.15202 28 A12 0.01317 0.00271 0.00233 0.25363 29 A13 -0.08438 -0.15997 0.01350 0.31756 30 A14 -0.05046 0.05361 0.00348 0.31818 31 A15 -0.06763 0.19918 0.00165 0.33499 32 A16 -0.09278 0.07145 0.00818 0.33662 33 A17 0.07940 -0.02990 0.00456 0.35291 34 A18 0.16065 0.02689 -0.00022 0.38097 35 A19 0.03314 0.03532 -0.00054 0.38171 36 A20 -0.00852 -0.02439 0.00080 0.38385 37 A21 -0.02370 -0.01343 -0.00110 0.38674 38 A22 0.00342 -0.01992 0.00106 0.38993 39 A23 -0.01494 0.01006 0.00767 0.40286 40 A24 -0.01138 -0.00336 0.00857 0.40671 41 A25 0.08048 0.15711 -0.01071 0.46839 42 A26 0.05013 -0.06518 -0.03208 0.67716 43 A27 0.06948 -0.20209 0.000001000.00000 44 A28 0.03962 -0.01059 0.000001000.00000 45 A29 0.01450 0.15762 0.000001000.00000 46 A30 0.02052 -0.10865 0.000001000.00000 47 D1 0.23808 0.06695 0.000001000.00000 48 D2 0.24016 0.05387 0.000001000.00000 49 D3 -0.15221 -0.02332 0.000001000.00000 50 D4 -0.15014 -0.03640 0.000001000.00000 51 D5 0.04027 0.18653 0.000001000.00000 52 D6 0.00422 0.00331 0.000001000.00000 53 D7 0.08261 0.05708 0.000001000.00000 54 D8 0.03785 0.19955 0.000001000.00000 55 D9 0.00180 0.01633 0.000001000.00000 56 D10 0.08019 0.07010 0.000001000.00000 57 D11 0.04359 0.07355 0.000001000.00000 58 D12 0.11670 -0.02293 0.000001000.00000 59 D13 -0.20083 0.05013 0.000001000.00000 60 D14 0.05633 0.03402 0.000001000.00000 61 D15 0.12944 -0.06246 0.000001000.00000 62 D16 -0.18810 0.01059 0.000001000.00000 63 D17 0.05491 0.04646 0.000001000.00000 64 D18 0.12802 -0.05002 0.000001000.00000 65 D19 -0.18951 0.02303 0.000001000.00000 66 D20 -0.03251 0.09247 0.000001000.00000 67 D21 -0.03557 0.10983 0.000001000.00000 68 D22 -0.23385 -0.06801 0.000001000.00000 69 D23 -0.23690 -0.05065 0.000001000.00000 70 D24 0.15658 0.02795 0.000001000.00000 71 D25 0.15352 0.04531 0.000001000.00000 72 D26 0.00020 0.00136 0.000001000.00000 73 D27 -0.08817 -0.04887 0.000001000.00000 74 D28 0.00382 -0.01633 0.000001000.00000 75 D29 -0.08455 -0.06655 0.000001000.00000 76 D30 0.02924 -0.09520 0.000001000.00000 77 D31 0.03131 -0.10827 0.000001000.00000 78 D32 -0.04427 -0.07426 0.000001000.00000 79 D33 -0.05505 -0.03699 0.000001000.00000 80 D34 -0.05837 -0.04851 0.000001000.00000 81 D35 -0.12019 0.04199 0.000001000.00000 82 D36 -0.13098 0.07927 0.000001000.00000 83 D37 -0.13430 0.06775 0.000001000.00000 84 D38 0.20673 -0.06180 0.000001000.00000 85 D39 0.19595 -0.02453 0.000001000.00000 86 D40 0.19263 -0.03604 0.000001000.00000 87 D41 -0.04067 -0.18199 0.000001000.00000 88 D42 -0.03705 -0.19968 0.000001000.00000 RFO step: Lambda0=9.193779513D-05 Lambda=-1.20039319D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.03474595 RMS(Int)= 0.00163095 Iteration 2 RMS(Cart)= 0.00125431 RMS(Int)= 0.00088846 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00088845 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60962 -0.00531 0.00000 -0.01201 -0.01211 2.59751 R2 2.05058 0.00115 0.00000 0.00101 0.00101 2.05159 R3 2.09392 0.00157 0.00000 -0.00685 -0.00685 2.08708 R4 2.56954 -0.00529 0.00000 0.00662 0.00688 2.57643 R5 2.03217 -0.00493 0.00000 -0.00201 -0.00201 2.03016 R6 4.87359 0.02281 0.00000 0.00288 0.00277 4.87636 R7 2.02972 -0.00065 0.00000 -0.00045 -0.00045 2.02927 R8 2.02928 -0.00074 0.00000 -0.00094 -0.00094 2.02834 R9 2.61984 -0.00807 0.00000 -0.00814 -0.00839 2.61144 R10 2.05150 0.00097 0.00000 0.00102 0.00102 2.05252 R11 2.08946 0.00128 0.00000 -0.00630 -0.00630 2.08315 R12 2.57047 -0.00470 0.00000 0.00338 0.00346 2.57393 R13 2.03143 -0.00527 0.00000 -0.00101 -0.00101 2.03043 R14 2.02996 -0.00065 0.00000 -0.00047 -0.00047 2.02949 R15 2.02935 -0.00076 0.00000 -0.00079 -0.00079 2.02856 R16 4.86343 0.02292 0.00000 0.01651 0.01662 4.88005 A1 2.60215 -0.03776 0.00000 -0.08031 -0.07985 2.52230 A2 2.04035 0.00098 0.00000 0.03678 0.03664 2.07700 A3 1.37202 0.02866 0.00000 0.04158 0.04577 1.41779 A4 2.16319 0.00574 0.00000 0.00097 0.00101 2.16420 A5 2.14923 -0.00643 0.00000 -0.01425 -0.01434 2.13489 A6 1.96299 -0.00042 0.00000 0.01120 0.01115 1.97414 A7 1.32483 0.00933 0.00000 0.02618 0.02733 1.35216 A8 2.14891 -0.00406 0.00000 -0.00960 -0.00948 2.13943 A9 2.08454 0.00132 0.00000 0.00391 0.00371 2.08825 A10 1.86409 -0.01118 0.00000 -0.01782 -0.01824 1.84585 A11 1.76151 -0.00133 0.00000 -0.00814 -0.00858 1.75293 A12 2.01884 0.00351 0.00000 0.00549 0.00549 2.02432 A13 1.64416 0.00645 0.00000 0.00498 0.00440 1.64855 A14 1.40846 -0.01254 0.00000 -0.01413 -0.01222 1.39625 A15 2.52517 -0.01193 0.00000 -0.05683 -0.05751 2.46766 A16 2.55665 -0.03550 0.00000 -0.07548 -0.07504 2.48162 A17 2.06055 0.00067 0.00000 0.03387 0.03339 2.09394 A18 1.38679 0.02895 0.00000 0.04122 0.04504 1.43183 A19 2.15819 0.00588 0.00000 0.00072 0.00057 2.15876 A20 2.14254 -0.00695 0.00000 -0.01471 -0.01467 2.12787 A21 1.96615 -0.00026 0.00000 0.01164 0.01170 1.97785 A22 2.13929 -0.00346 0.00000 -0.00771 -0.00756 2.13172 A23 2.07891 0.00141 0.00000 0.00373 0.00350 2.08241 A24 2.02434 0.00320 0.00000 0.00500 0.00497 2.02931 A25 1.62972 0.00603 0.00000 -0.00115 -0.00185 1.62787 A26 1.42147 -0.01402 0.00000 -0.01841 -0.01735 1.40412 A27 2.56577 -0.01113 0.00000 -0.05169 -0.05251 2.51326 A28 1.34443 0.00969 0.00000 0.02671 0.02789 1.37232 A29 1.86381 -0.01196 0.00000 -0.02476 -0.02523 1.83858 A30 1.77375 -0.00158 0.00000 -0.00508 -0.00555 1.76821 D1 -3.07161 -0.01866 0.00000 -0.04344 -0.04253 -3.11414 D2 0.21388 -0.00834 0.00000 -0.02524 -0.02470 0.18918 D3 -1.07125 0.00087 0.00000 0.02428 0.02571 -1.04554 D4 2.21423 0.01119 0.00000 0.04248 0.04354 2.25777 D5 -1.66357 0.01645 0.00000 0.02182 0.02188 -1.64170 D6 0.10053 0.00929 0.00000 0.01777 0.01789 0.11842 D7 2.96598 0.01319 0.00000 0.01784 0.01758 2.98356 D8 1.34772 0.00660 0.00000 0.00353 0.00369 1.35141 D9 3.11182 -0.00057 0.00000 -0.00052 -0.00030 3.11152 D10 -0.30592 0.00333 0.00000 -0.00045 -0.00061 -0.30652 D11 0.01014 -0.00812 0.00000 -0.01488 -0.01517 -0.00503 D12 -2.54896 0.02785 0.00000 0.06139 0.06088 -2.48808 D13 2.74801 -0.02287 0.00000 -0.06258 -0.06120 2.68681 D14 -2.09901 -0.00699 0.00000 -0.01208 -0.01253 -2.11154 D15 1.62508 0.02898 0.00000 0.06419 0.06352 1.68859 D16 0.63886 -0.02174 0.00000 -0.05978 -0.05857 0.58030 D17 2.06749 -0.00572 0.00000 -0.00711 -0.00751 2.05998 D18 -0.49162 0.03025 0.00000 0.06916 0.06854 -0.42308 D19 -1.47783 -0.02047 0.00000 -0.05481 -0.05354 -1.53137 D20 1.79730 -0.01137 0.00000 -0.03031 -0.03125 1.76605 D21 -1.13697 -0.00296 0.00000 -0.01683 -0.01804 -1.15501 D22 -3.09865 -0.01711 0.00000 -0.03296 -0.03246 -3.13111 D23 0.25027 -0.00870 0.00000 -0.01948 -0.01925 0.23102 D24 -1.08400 0.00241 0.00000 0.02560 0.02702 -1.05698 D25 2.26492 0.01082 0.00000 0.03908 0.04022 2.30514 D26 0.14868 0.00835 0.00000 0.01576 0.01592 0.16460 D27 2.97552 0.01326 0.00000 0.02055 0.02030 2.99582 D28 3.10158 -0.00011 0.00000 0.00079 0.00101 3.10259 D29 -0.35477 0.00479 0.00000 0.00557 0.00539 -0.34937 D30 1.83358 -0.01134 0.00000 -0.02670 -0.02770 1.80588 D31 -1.16412 -0.00103 0.00000 -0.00849 -0.00988 -1.17399 D32 0.02085 -0.00883 0.00000 -0.01430 -0.01457 0.00629 D33 -2.08230 -0.00835 0.00000 -0.01416 -0.01449 -2.09679 D34 2.07228 -0.00605 0.00000 -0.00668 -0.00697 2.06530 D35 -2.58577 0.02895 0.00000 0.06490 0.06426 -2.52151 D36 1.59426 0.02943 0.00000 0.06505 0.06434 1.65860 D37 -0.53435 0.03173 0.00000 0.07252 0.07185 -0.46250 D38 2.76819 -0.02254 0.00000 -0.06130 -0.06006 2.70812 D39 0.66503 -0.02207 0.00000 -0.06116 -0.05999 0.60505 D40 -1.46358 -0.01976 0.00000 -0.05369 -0.05247 -1.51605 D41 -1.62816 0.01638 0.00000 0.02832 0.02837 -1.59979 D42 1.32474 0.00791 0.00000 0.01334 0.01346 1.33820 Item Value Threshold Converged? Maximum Force 0.037761 0.000450 NO RMS Force 0.014231 0.000300 NO Maximum Displacement 0.123985 0.001800 NO RMS Displacement 0.035100 0.001200 NO Predicted change in Energy=-3.659093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065250 -0.403592 0.170796 2 6 0 0.163263 0.194433 1.404541 3 6 0 1.341662 0.569931 1.978300 4 6 0 0.963534 -1.784049 2.965501 5 6 0 -0.230640 -1.988643 2.300832 6 6 0 -0.348549 -2.746419 1.175179 7 1 0 -0.625569 -0.797064 -0.568523 8 1 0 0.444100 0.133982 -0.716479 9 1 0 -0.675533 0.278103 2.070553 10 1 0 2.279717 0.520736 1.457946 11 1 0 1.331418 1.160534 2.874497 12 1 0 1.389507 -1.283151 3.830003 13 1 0 1.515836 -2.642155 3.382402 14 1 0 -1.106758 -1.404311 2.513966 15 1 0 0.455892 -3.357783 0.811172 16 1 0 -1.326116 -2.970025 0.792174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374542 0.000000 3 C 2.417445 1.363386 0.000000 4 C 3.243909 2.644129 2.580459 0.000000 5 C 2.671515 2.392555 3.020341 1.381917 0.000000 6 C 2.582413 2.993856 3.807886 2.419291 1.362066 7 H 1.085654 2.344847 3.496424 3.998589 3.131937 8 H 1.104433 2.140385 2.873587 4.183973 3.750331 9 H 2.150010 1.074315 2.040282 2.782075 2.321443 10 H 2.723050 2.142125 1.073841 3.052392 3.648196 11 H 3.370411 2.111565 1.073353 2.968870 3.561802 12 H 3.989621 3.093509 2.620116 1.086147 2.336870 13 H 4.174899 3.713169 3.509891 1.102358 2.155702 14 H 2.804547 2.323738 3.190506 2.152717 1.074455 15 H 3.047938 3.613303 4.192101 2.715782 2.136576 16 H 2.984726 3.550640 4.588597 3.372297 2.106948 6 7 8 9 10 6 C 0.000000 7 H 2.630062 0.000000 8 H 3.536012 1.425809 0.000000 9 H 3.171174 2.850123 3.006974 0.000000 10 H 4.202623 3.779400 2.871792 3.027815 0.000000 11 H 4.579766 4.417735 3.838783 2.335137 1.820778 12 H 3.494293 4.862494 4.855158 3.130107 3.110167 13 H 2.891131 4.857961 5.065213 3.879556 3.780334 14 H 2.041687 3.178369 3.899651 1.792508 4.035988 15 H 1.073961 3.103288 3.811336 4.010714 4.334463 16 H 1.073466 2.657823 3.878732 3.550753 5.062677 11 12 13 14 15 11 H 0.000000 12 H 2.624493 0.000000 13 H 3.840889 1.436384 0.000000 14 H 3.557122 2.824531 3.027283 0.000000 15 H 5.043714 3.780090 2.871730 3.026125 0.000000 16 H 5.334799 4.410052 3.859206 2.337552 1.823806 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 0.690636 1.471171 -0.208511 2 6 0 1.134380 0.340065 0.434183 3 6 0 1.777596 -0.688036 -0.188797 4 6 0 -0.682012 -1.468000 -0.216233 5 6 0 -1.157461 -0.346798 0.436873 6 6 0 -1.771399 0.692035 -0.194893 7 1 0 0.199137 2.429662 -0.072977 8 1 0 1.422385 2.111171 -0.732644 9 1 0 0.876546 0.120178 1.453655 10 1 0 2.080384 -0.641760 -1.218027 11 1 0 2.222689 -1.469068 0.397691 12 1 0 -0.184983 -2.417524 -0.039929 13 1 0 -1.375507 -2.110875 -0.782774 14 1 0 -0.898278 -0.130968 1.457018 15 1 0 -2.059470 0.642401 -1.228307 16 1 0 -2.233342 1.464159 0.390566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7097967 3.1982883 2.1527659 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 223.6087778983 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) = -231.389800889 A.U. after 14 cycles Convg = 0.5674D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011514225 0.024970667 -0.081436162 2 6 -0.012508845 0.026855793 -0.011365042 3 6 0.004348023 -0.001244921 -0.011784202 4 6 0.037550911 -0.029962516 0.065758148 5 6 -0.005949570 -0.014665677 0.019536807 6 6 0.010324542 -0.008581414 0.008889552 7 1 -0.050082099 -0.010980165 0.052098918 8 1 0.064519564 -0.004614760 0.024609556 9 1 0.000474168 0.000891862 -0.005264249 10 1 -0.001978065 -0.001811631 -0.002328868 11 1 0.000919194 -0.008213578 0.004723850 12 1 -0.053138618 0.045539283 -0.000023858 13 1 0.010927179 -0.023225208 -0.062561502 14 1 0.002931814 -0.004877235 0.005206177 15 1 0.001454363 0.002129097 0.001206137 16 1 0.001721665 0.007790401 -0.007265262 ------------------------------------------------------------------- Cartesian Forces: Max 0.081436162 RMS 0.027384839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034367739 RMS 0.013120927 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 --- -0.29696 -0.04487 -0.04357 -0.03062 -0.01854 Eigenvalues --- -0.00698 -0.00392 0.00481 0.01690 0.01994 Eigenvalues --- 0.02146 0.02393 0.02860 0.03500 0.03792 Eigenvalues --- 0.03967 0.04622 0.06010 0.06028 0.06267 Eigenvalues --- 0.08896 0.09508 0.10693 0.11919 0.13544 Eigenvalues --- 0.14054 0.15175 0.25363 0.31741 0.31815 Eigenvalues --- 0.33506 0.33619 0.35335 0.38098 0.38173 Eigenvalues --- 0.38420 0.38675 0.39044 0.40294 0.40665 Eigenvalues --- 0.46859 0.674741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26580 0.03050 -0.01518 -0.23550 0.04389 R6 R7 R8 R9 R10 1 0.36660 0.00235 0.00476 -0.27083 -0.03011 R11 R12 R13 R14 R15 1 0.01140 0.22412 -0.04668 -0.00163 -0.00501 R16 A1 A2 A3 A4 1 -0.33986 -0.08889 0.02607 -0.00818 -0.04456 A5 A6 A7 A8 A9 1 0.02646 0.01931 0.01606 0.01861 -0.00964 A10 A11 A12 A13 A14 1 -0.16004 0.10334 0.00294 -0.16257 0.03588 A15 A16 A17 A18 A19 1 0.18986 0.06555 -0.02026 0.02315 0.03934 A20 A21 A22 A23 A24 1 -0.02681 -0.01503 -0.02014 0.01094 -0.00361 A25 A26 A27 A28 A29 1 0.15931 -0.04747 -0.19776 -0.01233 0.15900 A30 D1 D2 D3 D4 1 -0.10834 0.06742 0.05586 -0.02508 -0.03664 D5 D6 D7 D8 D9 1 0.18798 0.00516 0.05720 0.19985 0.01703 D10 D11 D12 D13 D14 1 0.06907 0.07334 -0.02042 0.04047 0.03624 D15 D16 D17 D18 D19 1 -0.05752 0.00337 0.04904 -0.04472 0.01617 D20 D21 D22 D23 D24 1 0.09240 0.10891 -0.07013 -0.05362 0.03260 D25 D26 D27 D28 D29 1 0.04911 0.00060 -0.04858 -0.01672 -0.06590 D30 D31 D32 D33 D34 1 -0.09759 -0.10915 -0.07511 -0.04029 -0.05218 D35 D36 D37 D38 D39 1 0.04286 0.07769 0.06579 -0.05451 -0.01969 D40 D41 D42 1 -0.03158 -0.18188 -0.19919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02576 0.26580 0.00521 -0.29696 2 R2 0.00198 0.03050 0.01466 -0.04487 3 R3 0.00189 -0.01518 -0.03087 -0.04357 4 R4 -0.04339 -0.23550 0.00227 -0.03062 5 R5 0.00000 0.04389 0.01526 -0.01854 6 R6 0.30967 0.36660 0.00709 -0.00698 7 R7 -0.00176 0.00235 -0.00449 -0.00392 8 R8 -0.00212 0.00476 -0.01402 0.00481 9 R9 -0.02611 -0.27083 -0.04797 0.01690 10 R10 -0.00198 -0.03011 0.01143 0.01994 11 R11 -0.00191 0.01140 0.04306 0.02146 12 R12 0.04383 0.22412 -0.00363 0.02393 13 R13 0.00000 -0.04668 -0.03489 0.02860 14 R14 0.00176 -0.00163 0.02499 0.03500 15 R15 0.00212 -0.00501 0.02164 0.03792 16 R16 -0.30989 -0.33986 -0.05825 0.03967 17 A1 0.09326 -0.08889 -0.00257 0.04622 18 A2 -0.07479 0.02607 -0.00757 0.06010 19 A3 -0.17090 -0.00818 -0.00567 0.06028 20 A4 -0.03342 -0.04456 0.02142 0.06267 21 A5 0.00950 0.02646 -0.00112 0.08896 22 A6 0.02316 0.01931 -0.02379 0.09508 23 A7 -0.03831 0.01606 0.00436 0.10693 24 A8 -0.00520 0.01861 0.03111 0.11919 25 A9 0.01021 -0.00964 -0.01906 0.13544 26 A10 -0.00873 -0.16004 0.00085 0.14054 27 A11 -0.02039 0.10334 -0.00744 0.15175 28 A12 0.01289 0.00294 0.00198 0.25363 29 A13 -0.08568 -0.16257 0.01093 0.31741 30 A14 -0.05596 0.03588 0.00194 0.31815 31 A15 -0.07251 0.18986 0.00171 0.33506 32 A16 -0.08935 0.06555 0.00634 0.33619 33 A17 0.07044 -0.02026 0.00329 0.35335 34 A18 0.18281 0.02315 -0.00016 0.38098 35 A19 0.03451 0.03934 -0.00043 0.38173 36 A20 -0.01000 -0.02681 0.00059 0.38420 37 A21 -0.02322 -0.01503 -0.00085 0.38675 38 A22 0.00241 -0.02014 0.00095 0.39044 39 A23 -0.01454 0.01094 0.00560 0.40294 40 A24 -0.01089 -0.00361 0.00681 0.40665 41 A25 0.08179 0.15931 -0.00805 0.46859 42 A26 0.05625 -0.04747 -0.02434 0.67474 43 A27 0.07578 -0.19776 0.000001000.00000 44 A28 0.04143 -0.01233 0.000001000.00000 45 A29 0.01093 0.15900 0.000001000.00000 46 A30 0.02377 -0.10834 0.000001000.00000 47 D1 0.22781 0.06742 0.000001000.00000 48 D2 0.23179 0.05586 0.000001000.00000 49 D3 -0.16283 -0.02508 0.000001000.00000 50 D4 -0.15886 -0.03664 0.000001000.00000 51 D5 0.03650 0.18798 0.000001000.00000 52 D6 0.00335 0.00516 0.000001000.00000 53 D7 0.08314 0.05720 0.000001000.00000 54 D8 0.03228 0.19985 0.000001000.00000 55 D9 -0.00087 0.01703 0.000001000.00000 56 D10 0.07892 0.06907 0.000001000.00000 57 D11 0.04333 0.07334 0.000001000.00000 58 D12 0.11281 -0.02042 0.000001000.00000 59 D13 -0.19270 0.04047 0.000001000.00000 60 D14 0.05548 0.03624 0.000001000.00000 61 D15 0.12496 -0.05752 0.000001000.00000 62 D16 -0.18055 0.00337 0.000001000.00000 63 D17 0.05352 0.04904 0.000001000.00000 64 D18 0.12300 -0.04472 0.000001000.00000 65 D19 -0.18251 0.01617 0.000001000.00000 66 D20 -0.03766 0.09240 0.000001000.00000 67 D21 -0.04233 0.10891 0.000001000.00000 68 D22 -0.22601 -0.07013 0.000001000.00000 69 D23 -0.23068 -0.05362 0.000001000.00000 70 D24 0.16693 0.03260 0.000001000.00000 71 D25 0.16225 0.04911 0.000001000.00000 72 D26 0.00126 0.00060 0.000001000.00000 73 D27 -0.08825 -0.04858 0.000001000.00000 74 D28 0.00634 -0.01672 0.000001000.00000 75 D29 -0.08317 -0.06590 0.000001000.00000 76 D30 0.03582 -0.09759 0.000001000.00000 77 D31 0.03980 -0.10915 0.000001000.00000 78 D32 -0.04529 -0.07511 0.000001000.00000 79 D33 -0.05529 -0.04029 0.000001000.00000 80 D34 -0.05815 -0.05218 0.000001000.00000 81 D35 -0.11565 0.04286 0.000001000.00000 82 D36 -0.12565 0.07769 0.000001000.00000 83 D37 -0.12851 0.06579 0.000001000.00000 84 D38 0.19914 -0.05451 0.000001000.00000 85 D39 0.18914 -0.01969 0.000001000.00000 86 D40 0.18628 -0.03158 0.000001000.00000 87 D41 -0.03636 -0.18188 0.000001000.00000 88 D42 -0.03128 -0.19919 0.000001000.00000 RFO step: Lambda0=9.142873708D-05 Lambda=-1.09138057D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.03639412 RMS(Int)= 0.00175065 Iteration 2 RMS(Cart)= 0.00138069 RMS(Int)= 0.00097413 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00097413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59751 -0.00355 0.00000 -0.01038 -0.01056 2.58695 R2 2.05159 0.00037 0.00000 -0.00011 -0.00011 2.05147 R3 2.08708 0.00012 0.00000 -0.00720 -0.00720 2.07987 R4 2.57643 -0.00397 0.00000 0.00706 0.00737 2.58380 R5 2.03016 -0.00356 0.00000 -0.00074 -0.00074 2.02942 R6 4.87636 0.01662 0.00000 -0.00906 -0.00915 4.86721 R7 2.02927 -0.00052 0.00000 -0.00037 -0.00037 2.02890 R8 2.02834 -0.00058 0.00000 -0.00083 -0.00083 2.02751 R9 2.61144 -0.00619 0.00000 -0.00638 -0.00669 2.60475 R10 2.05252 0.00014 0.00000 -0.00003 -0.00003 2.05249 R11 2.08315 -0.00011 0.00000 -0.00694 -0.00694 2.07622 R12 2.57393 -0.00340 0.00000 0.00212 0.00227 2.57620 R13 2.03043 -0.00401 0.00000 -0.00031 -0.00031 2.03011 R14 2.02949 -0.00053 0.00000 -0.00037 -0.00037 2.02912 R15 2.02856 -0.00060 0.00000 -0.00074 -0.00074 2.02782 R16 4.88005 0.01769 0.00000 0.00968 0.00979 4.88984 A1 2.52230 -0.03437 0.00000 -0.07274 -0.07236 2.44994 A2 2.07700 0.00408 0.00000 0.03745 0.03640 2.11340 A3 1.41779 0.02713 0.00000 0.04303 0.04706 1.46485 A4 2.16420 0.00460 0.00000 0.00045 0.00054 2.16474 A5 2.13489 -0.00634 0.00000 -0.01599 -0.01612 2.11877 A6 1.97414 0.00062 0.00000 0.01317 0.01311 1.98724 A7 1.35216 0.01017 0.00000 0.03098 0.03222 1.38438 A8 2.13943 -0.00374 0.00000 -0.00949 -0.00930 2.13013 A9 2.08825 0.00120 0.00000 0.00368 0.00343 2.09169 A10 1.84585 -0.01031 0.00000 -0.01913 -0.01965 1.82620 A11 1.75293 -0.00207 0.00000 -0.00965 -0.01007 1.74286 A12 2.02432 0.00305 0.00000 0.00510 0.00506 2.02938 A13 1.64855 0.00456 0.00000 0.00525 0.00462 1.65317 A14 1.39625 -0.00853 0.00000 -0.00353 -0.00105 1.39519 A15 2.46766 -0.01410 0.00000 -0.06361 -0.06403 2.40363 A16 2.48162 -0.03204 0.00000 -0.06676 -0.06650 2.41512 A17 2.09394 0.00318 0.00000 0.03318 0.03189 2.12583 A18 1.43183 0.02713 0.00000 0.04214 0.04594 1.47777 A19 2.15876 0.00480 0.00000 0.00133 0.00125 2.16000 A20 2.12787 -0.00684 0.00000 -0.01700 -0.01701 2.11086 A21 1.97785 0.00081 0.00000 0.01329 0.01334 1.99120 A22 2.13172 -0.00320 0.00000 -0.00768 -0.00743 2.12430 A23 2.08241 0.00134 0.00000 0.00399 0.00370 2.08611 A24 2.02931 0.00274 0.00000 0.00447 0.00439 2.03370 A25 1.62787 0.00389 0.00000 -0.00186 -0.00251 1.62536 A26 1.40412 -0.01057 0.00000 -0.00912 -0.00730 1.39682 A27 2.51326 -0.01357 0.00000 -0.05817 -0.05870 2.45456 A28 1.37232 0.01040 0.00000 0.03037 0.03159 1.40391 A29 1.83858 -0.01121 0.00000 -0.02621 -0.02676 1.81183 A30 1.76821 -0.00221 0.00000 -0.00651 -0.00695 1.76126 D1 -3.11414 -0.01648 0.00000 -0.03577 -0.03514 3.13391 D2 0.18918 -0.00752 0.00000 -0.01784 -0.01758 0.17159 D3 -1.04554 0.00349 0.00000 0.02928 0.03101 -1.01453 D4 2.25777 0.01244 0.00000 0.04722 0.04857 2.30634 D5 -1.64170 0.01427 0.00000 0.02215 0.02235 -1.61934 D6 0.11842 0.00856 0.00000 0.01918 0.01935 0.13777 D7 2.98356 0.01127 0.00000 0.01692 0.01670 3.00026 D8 1.35141 0.00542 0.00000 0.00335 0.00363 1.35504 D9 3.11152 -0.00029 0.00000 0.00038 0.00063 3.11215 D10 -0.30652 0.00242 0.00000 -0.00188 -0.00203 -0.30855 D11 -0.00503 -0.00703 0.00000 -0.01014 -0.01050 -0.01553 D12 -2.48808 0.02566 0.00000 0.05862 0.05802 -2.43006 D13 2.68681 -0.02209 0.00000 -0.06426 -0.06252 2.62429 D14 -2.11154 -0.00606 0.00000 -0.00805 -0.00862 -2.12015 D15 1.68859 0.02663 0.00000 0.06070 0.05991 1.74850 D16 0.58030 -0.02112 0.00000 -0.06218 -0.06063 0.51967 D17 2.05998 -0.00457 0.00000 -0.00210 -0.00264 2.05734 D18 -0.42308 0.02812 0.00000 0.06665 0.06588 -0.35719 D19 -1.53137 -0.01963 0.00000 -0.05622 -0.05466 -1.58603 D20 1.76605 -0.01182 0.00000 -0.03708 -0.03792 1.72813 D21 -1.15501 -0.00471 0.00000 -0.02478 -0.02589 -1.18090 D22 -3.13111 -0.01471 0.00000 -0.02527 -0.02499 3.12709 D23 0.23102 -0.00760 0.00000 -0.01297 -0.01296 0.21806 D24 -1.05698 0.00490 0.00000 0.03248 0.03413 -1.02285 D25 2.30514 0.01201 0.00000 0.04478 0.04616 2.35131 D26 0.16460 0.00763 0.00000 0.01629 0.01649 0.18108 D27 2.99582 0.01150 0.00000 0.02006 0.01984 3.01566 D28 3.10259 0.00013 0.00000 0.00159 0.00183 3.10442 D29 -0.34937 0.00400 0.00000 0.00536 0.00519 -0.34418 D30 1.80588 -0.01177 0.00000 -0.03452 -0.03544 1.77044 D31 -1.17399 -0.00282 0.00000 -0.01659 -0.01788 -1.19187 D32 0.00629 -0.00778 0.00000 -0.01107 -0.01149 -0.00520 D33 -2.09679 -0.00734 0.00000 -0.01104 -0.01153 -2.10832 D34 2.06530 -0.00488 0.00000 -0.00255 -0.00306 2.06224 D35 -2.52151 0.02675 0.00000 0.06172 0.06106 -2.46045 D36 1.65860 0.02719 0.00000 0.06175 0.06102 1.71962 D37 -0.46250 0.02964 0.00000 0.07024 0.06949 -0.39301 D38 2.70812 -0.02197 0.00000 -0.06417 -0.06258 2.64554 D39 0.60505 -0.02153 0.00000 -0.06414 -0.06262 0.54242 D40 -1.51605 -0.01907 0.00000 -0.05565 -0.05415 -1.57020 D41 -1.59979 0.01440 0.00000 0.02844 0.02862 -1.57117 D42 1.33820 0.00690 0.00000 0.01375 0.01397 1.35217 Item Value Threshold Converged? Maximum Force 0.034368 0.000450 NO RMS Force 0.013121 0.000300 NO Maximum Displacement 0.124677 0.001800 NO RMS Displacement 0.036767 0.001200 NO Predicted change in Energy=-3.370452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069203 -0.391022 0.156359 2 6 0 0.158054 0.209719 1.383248 3 6 0 1.337501 0.554935 1.982584 4 6 0 0.967281 -1.792995 2.974537 5 6 0 -0.228295 -2.004558 2.322036 6 6 0 -0.347194 -2.732667 1.175641 7 1 0 -0.675185 -0.768481 -0.537849 8 1 0 0.495761 0.082936 -0.740737 9 1 0 -0.698275 0.300847 2.024895 10 1 0 2.278306 0.487451 1.469701 11 1 0 1.328185 1.138314 2.882987 12 1 0 1.330520 -1.270307 3.854614 13 1 0 1.581813 -2.626403 3.341819 14 1 0 -1.101568 -1.429584 2.568815 15 1 0 0.464118 -3.325167 0.796585 16 1 0 -1.323210 -2.952493 0.787622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368956 0.000000 3 C 2.416302 1.367287 0.000000 4 C 3.273256 2.682892 2.575618 0.000000 5 C 2.717013 2.435900 3.019594 1.378376 0.000000 6 C 2.587591 2.992660 3.781227 2.418027 1.363268 7 H 1.085594 2.311229 3.486391 4.010509 3.147465 8 H 1.100622 2.154399 2.889254 4.188641 3.776568 9 H 2.135213 1.073925 2.052007 2.839026 2.371511 10 H 2.716011 2.140111 1.073646 3.030470 3.635881 11 H 3.370223 2.116769 1.072913 2.954861 3.551752 12 H 4.005141 3.110113 2.614584 1.086131 2.306042 13 H 4.175174 3.729166 3.468157 1.098688 2.168673 14 H 2.875632 2.383176 3.198599 2.139349 1.074290 15 H 3.029036 3.596285 4.150251 2.710019 2.133177 16 H 2.983025 3.542386 4.561728 3.372444 2.109939 6 7 8 9 10 6 C 0.000000 7 H 2.627100 0.000000 8 H 3.508661 1.461913 0.000000 9 H 3.169653 2.776987 3.020253 0.000000 10 H 4.165199 3.785595 2.868298 3.033660 0.000000 11 H 4.550430 4.399031 3.864987 2.354614 1.823110 12 H 3.482832 4.854731 4.862648 3.151572 3.110598 13 H 2.902531 4.857751 5.018695 3.937243 3.699461 14 H 2.051350 3.204719 3.973954 1.858194 4.038145 15 H 1.073764 3.100866 3.738921 4.000985 4.275560 16 H 1.073074 2.635663 3.854655 3.536327 5.026863 11 12 13 14 15 11 H 0.000000 12 H 2.597214 0.000000 13 H 3.801046 1.471429 0.000000 14 H 3.549155 2.755667 3.038164 0.000000 15 H 5.002234 3.784792 2.866310 3.030744 0.000000 16 H 5.306142 4.390725 3.881934 2.353938 1.825789 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 0.754659 1.458418 -0.211981 2 6 0 1.160301 0.323156 0.436615 3 6 0 1.737670 -0.748732 -0.185619 4 6 0 -0.739259 -1.454029 -0.220037 5 6 0 -1.186954 -0.327997 0.436881 6 6 0 -1.733940 0.749780 -0.193756 7 1 0 0.287846 2.416877 -0.007154 8 1 0 1.463507 2.061123 -0.799902 9 1 0 0.899267 0.141259 1.462329 10 1 0 2.025911 -0.720031 -1.219451 11 1 0 2.148290 -1.548538 0.399909 12 1 0 -0.274525 -2.405075 0.023303 13 1 0 -1.403878 -2.057436 -0.853517 14 1 0 -0.935549 -0.152535 1.466497 15 1 0 -1.999690 0.720369 -1.233698 16 1 0 -2.166036 1.540412 0.389066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6535936 3.1984856 2.1470101 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 223.2424672830 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) = -231.423041047 A.U. after 14 cycles Convg = 0.4061D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016678347 0.017853094 -0.078703931 2 6 -0.008173866 0.024252998 -0.009889081 3 6 0.002234029 -0.005433830 -0.009646532 4 6 0.037896045 -0.019728426 0.064536755 5 6 -0.004488782 -0.014049625 0.015300179 6 6 0.009792022 -0.005291810 0.008114088 7 1 -0.043050452 -0.004502352 0.048818238 8 1 0.059319784 -0.007813285 0.025102950 9 1 0.000003970 -0.000085999 -0.004149683 10 1 -0.001521075 -0.001283845 -0.001758693 11 1 0.000742418 -0.007099905 0.004073435 12 1 -0.051024901 0.035879583 -0.000784505 13 1 0.009966918 -0.017812427 -0.059727000 14 1 0.002452841 -0.003563462 0.004527261 15 1 0.001019612 0.001731773 0.000676954 16 1 0.001509782 0.006947517 -0.006490435 ------------------------------------------------------------------- Cartesian Forces: Max 0.078703931 RMS 0.025361470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030315270 RMS 0.011980999 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 --- -0.29640 -0.04267 -0.03845 -0.03034 -0.01806 Eigenvalues --- -0.00680 -0.00380 0.00500 0.01808 0.01999 Eigenvalues --- 0.02227 0.02393 0.02946 0.03506 0.03798 Eigenvalues --- 0.04343 0.04642 0.06013 0.06027 0.06319 Eigenvalues --- 0.08871 0.09583 0.10619 0.11897 0.13530 Eigenvalues --- 0.13937 0.15152 0.25364 0.31728 0.31811 Eigenvalues --- 0.33510 0.33577 0.35383 0.38098 0.38174 Eigenvalues --- 0.38447 0.38675 0.39096 0.40284 0.40650 Eigenvalues --- 0.46875 0.671561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26452 0.03027 -0.01524 -0.23764 0.04402 R6 R7 R8 R9 R10 1 0.37234 0.00239 0.00480 -0.27091 -0.02955 R11 R12 R13 R14 R15 1 0.01125 0.22729 -0.04692 -0.00166 -0.00510 R16 A1 A2 A3 A4 1 -0.34519 -0.08644 0.01919 -0.00096 -0.05014 A5 A6 A7 A8 A9 1 0.02876 0.02243 0.01944 0.01916 -0.01046 A10 A11 A12 A13 A14 1 -0.16234 0.10235 0.00305 -0.16483 0.02039 A15 A16 A17 A18 A19 1 0.18040 0.06291 -0.01229 0.01864 0.04411 A20 A21 A22 A23 A24 1 -0.02993 -0.01657 -0.02065 0.01192 -0.00375 A25 A26 A27 A28 A29 1 0.16095 -0.03039 -0.19133 -0.01347 0.15959 A30 D1 D2 D3 D4 1 -0.10761 0.06668 0.05674 -0.02833 -0.03828 D5 D6 D7 D8 D9 1 0.18834 0.00671 0.05723 0.19889 0.01726 D10 D11 D12 D13 D14 1 0.06778 0.07257 -0.01867 0.03110 0.03849 D15 D16 D17 D18 D19 1 -0.05275 -0.00298 0.05146 -0.03978 0.00999 D20 D21 D22 D23 D24 1 0.09193 0.10730 -0.07022 -0.05485 0.03823 D25 D26 D27 D28 D29 1 0.05360 0.00013 -0.04816 -0.01660 -0.06489 D30 D31 D32 D33 D34 1 -0.09919 -0.10914 -0.07544 -0.04355 -0.05561 D35 D36 D37 D38 D39 1 0.04303 0.07492 0.06286 -0.04626 -0.01436 D40 D41 D42 1 -0.02643 -0.18085 -0.19759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02215 0.26452 0.00454 -0.29640 2 R2 0.00200 0.03027 0.00629 -0.04267 3 R3 0.00192 -0.01524 -0.03138 -0.03845 4 R4 -0.04792 -0.23764 0.00364 -0.03034 5 R5 0.00000 0.04402 0.01698 -0.01806 6 R6 0.31846 0.37234 0.00648 -0.00680 7 R7 -0.00178 0.00239 -0.00230 -0.00380 8 R8 -0.00214 0.00480 -0.00907 0.00500 9 R9 -0.02224 -0.27091 -0.02512 0.01808 10 R10 -0.00200 -0.02955 0.00873 0.01999 11 R11 -0.00192 0.01125 0.04087 0.02227 12 R12 0.04815 0.22729 0.00532 0.02393 13 R13 0.00000 -0.04692 -0.03126 0.02946 14 R14 0.00177 -0.00166 0.01899 0.03506 15 R15 0.00214 -0.00510 0.02278 0.03798 16 R16 -0.31843 -0.34519 -0.06305 0.04343 17 A1 0.08977 -0.08644 -0.01373 0.04642 18 A2 -0.06231 0.01919 -0.00789 0.06013 19 A3 -0.19156 -0.00096 -0.00617 0.06027 20 A4 -0.03307 -0.05014 0.02547 0.06319 21 A5 0.00992 0.02876 -0.00125 0.08871 22 A6 0.02205 0.02243 -0.02423 0.09583 23 A7 -0.04058 0.01944 0.00281 0.10619 24 A8 -0.00370 0.01916 0.02625 0.11897 25 A9 0.00960 -0.01046 -0.01243 0.13530 26 A10 -0.00561 -0.16234 -0.00011 0.13937 27 A11 -0.02279 0.10235 -0.00449 0.15152 28 A12 0.01264 0.00305 0.00178 0.25364 29 A13 -0.08673 -0.16483 0.00866 0.31728 30 A14 -0.06066 0.02039 0.00107 0.31811 31 A15 -0.07539 0.18040 0.00217 0.33510 32 A16 -0.08590 0.06291 0.00473 0.33577 33 A17 0.05717 -0.01229 0.00232 0.35383 34 A18 0.20276 0.01864 -0.00012 0.38098 35 A19 0.03470 0.04411 -0.00036 0.38174 36 A20 -0.01086 -0.02993 0.00043 0.38447 37 A21 -0.02218 -0.01657 -0.00064 0.38675 38 A22 0.00117 -0.02065 0.00079 0.39096 39 A23 -0.01400 0.01192 0.00405 0.40284 40 A24 -0.01037 -0.00375 0.00529 0.40650 41 A25 0.08256 0.16095 -0.00587 0.46875 42 A26 0.06062 -0.03039 -0.01814 0.67156 43 A27 0.07990 -0.19133 0.000001000.00000 44 A28 0.04303 -0.01347 0.000001000.00000 45 A29 0.00800 0.15959 0.000001000.00000 46 A30 0.02649 -0.10761 0.000001000.00000 47 D1 0.21999 0.06668 0.000001000.00000 48 D2 0.22559 0.05674 0.000001000.00000 49 D3 -0.17284 -0.02833 0.000001000.00000 50 D4 -0.16724 -0.03828 0.000001000.00000 51 D5 0.03334 0.18834 0.000001000.00000 52 D6 0.00258 0.00671 0.000001000.00000 53 D7 0.08378 0.05723 0.000001000.00000 54 D8 0.02750 0.19889 0.000001000.00000 55 D9 -0.00326 0.01726 0.000001000.00000 56 D10 0.07794 0.06778 0.000001000.00000 57 D11 0.04177 0.07257 0.000001000.00000 58 D12 0.10958 -0.01867 0.000001000.00000 59 D13 -0.18298 0.03110 0.000001000.00000 60 D14 0.05302 0.03849 0.000001000.00000 61 D15 0.12083 -0.05275 0.000001000.00000 62 D16 -0.17173 -0.00298 0.000001000.00000 63 D17 0.05047 0.05146 0.000001000.00000 64 D18 0.11828 -0.03978 0.000001000.00000 65 D19 -0.17429 0.00999 0.000001000.00000 66 D20 -0.04114 0.09193 0.000001000.00000 67 D21 -0.04713 0.10730 0.000001000.00000 68 D22 -0.22096 -0.07022 0.000001000.00000 69 D23 -0.22696 -0.05485 0.000001000.00000 70 D24 0.17629 0.03823 0.000001000.00000 71 D25 0.17030 0.05360 0.000001000.00000 72 D26 0.00215 0.00013 0.000001000.00000 73 D27 -0.08848 -0.04816 0.000001000.00000 74 D28 0.00852 -0.01660 0.000001000.00000 75 D29 -0.08211 -0.06489 0.000001000.00000 76 D30 0.04104 -0.09919 0.000001000.00000 77 D31 0.04664 -0.10914 0.000001000.00000 78 D32 -0.04508 -0.07544 0.000001000.00000 79 D33 -0.05389 -0.04355 0.000001000.00000 80 D34 -0.05619 -0.05561 0.000001000.00000 81 D35 -0.11178 0.04303 0.000001000.00000 82 D36 -0.12059 0.07492 0.000001000.00000 83 D37 -0.12289 0.06286 0.000001000.00000 84 D38 0.18962 -0.04626 0.000001000.00000 85 D39 0.18081 -0.01436 0.000001000.00000 86 D40 0.17851 -0.02643 0.000001000.00000 87 D41 -0.03289 -0.18085 0.000001000.00000 88 D42 -0.02652 -0.19759 0.000001000.00000 RFO step: Lambda0=6.942575299D-05 Lambda=-9.83532441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.03761443 RMS(Int)= 0.00187104 Iteration 2 RMS(Cart)= 0.00149014 RMS(Int)= 0.00106535 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00106535 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58695 -0.00214 0.00000 -0.00909 -0.00928 2.57768 R2 2.05147 -0.00013 0.00000 -0.00062 -0.00062 2.05085 R3 2.07987 -0.00084 0.00000 -0.00734 -0.00734 2.07253 R4 2.58380 -0.00307 0.00000 0.00646 0.00684 2.59064 R5 2.02942 -0.00249 0.00000 0.00040 0.00040 2.02982 R6 4.86721 0.01049 0.00000 -0.02232 -0.02246 4.84475 R7 2.02890 -0.00041 0.00000 -0.00026 -0.00026 2.02864 R8 2.02751 -0.00045 0.00000 -0.00070 -0.00070 2.02681 R9 2.60475 -0.00440 0.00000 -0.00503 -0.00542 2.59933 R10 2.05249 -0.00043 0.00000 -0.00093 -0.00093 2.05156 R11 2.07622 -0.00088 0.00000 -0.00671 -0.00671 2.06951 R12 2.57620 -0.00222 0.00000 0.00294 0.00311 2.57931 R13 2.03011 -0.00286 0.00000 0.00080 0.00080 2.03091 R14 2.02912 -0.00042 0.00000 -0.00026 -0.00026 2.02886 R15 2.02782 -0.00045 0.00000 -0.00057 -0.00057 2.02724 R16 4.88984 0.01284 0.00000 0.00029 0.00043 4.89027 A1 2.44994 -0.03032 0.00000 -0.06247 -0.06226 2.38768 A2 2.11340 0.00547 0.00000 0.03566 0.03357 2.14697 A3 1.46485 0.02552 0.00000 0.04383 0.04791 1.51276 A4 2.16474 0.00381 0.00000 0.00228 0.00236 2.16710 A5 2.11877 -0.00592 0.00000 -0.01562 -0.01576 2.10301 A6 1.98724 0.00103 0.00000 0.01091 0.01088 1.99813 A7 1.38438 0.01070 0.00000 0.03370 0.03498 1.41936 A8 2.13013 -0.00327 0.00000 -0.00783 -0.00759 2.12254 A9 2.09169 0.00099 0.00000 0.00240 0.00211 2.09380 A10 1.82620 -0.00948 0.00000 -0.02057 -0.02120 1.80500 A11 1.74286 -0.00255 0.00000 -0.00914 -0.00948 1.73338 A12 2.02938 0.00257 0.00000 0.00423 0.00417 2.03355 A13 1.65317 0.00322 0.00000 0.00680 0.00607 1.65924 A14 1.39519 -0.00452 0.00000 0.00712 0.00986 1.40506 A15 2.40363 -0.01553 0.00000 -0.06891 -0.06911 2.33452 A16 2.41512 -0.02827 0.00000 -0.05929 -0.05927 2.35585 A17 2.12583 0.00418 0.00000 0.02913 0.02727 2.15311 A18 1.47777 0.02539 0.00000 0.04389 0.04757 1.52534 A19 2.16000 0.00391 0.00000 0.00115 0.00116 2.16116 A20 2.11086 -0.00634 0.00000 -0.01520 -0.01527 2.09559 A21 1.99120 0.00131 0.00000 0.01168 0.01170 2.00290 A22 2.12430 -0.00271 0.00000 -0.00632 -0.00597 2.11832 A23 2.08611 0.00116 0.00000 0.00317 0.00282 2.08893 A24 2.03370 0.00224 0.00000 0.00364 0.00354 2.03724 A25 1.62536 0.00239 0.00000 -0.00033 -0.00106 1.62429 A26 1.39682 -0.00687 0.00000 0.00107 0.00343 1.40025 A27 2.45456 -0.01523 0.00000 -0.06733 -0.06756 2.38700 A28 1.40391 0.01062 0.00000 0.03181 0.03302 1.43692 A29 1.81183 -0.01046 0.00000 -0.02657 -0.02714 1.78468 A30 1.76126 -0.00257 0.00000 -0.00675 -0.00716 1.75410 D1 3.13391 -0.01404 0.00000 -0.02798 -0.02757 3.10634 D2 0.17159 -0.00635 0.00000 -0.01159 -0.01153 0.16006 D3 -1.01453 0.00606 0.00000 0.03872 0.04069 -0.97384 D4 2.30634 0.01375 0.00000 0.05510 0.05673 2.36307 D5 -1.61934 0.01238 0.00000 0.02267 0.02299 -1.59635 D6 0.13777 0.00785 0.00000 0.01921 0.01942 0.15720 D7 3.00026 0.00951 0.00000 0.01478 0.01459 3.01485 D8 1.35504 0.00453 0.00000 0.00499 0.00540 1.36044 D9 3.11215 0.00000 0.00000 0.00153 0.00183 3.11398 D10 -0.30855 0.00165 0.00000 -0.00290 -0.00301 -0.31156 D11 -0.01553 -0.00576 0.00000 -0.00554 -0.00595 -0.02148 D12 -2.43006 0.02324 0.00000 0.05656 0.05584 -2.37422 D13 2.62429 -0.02071 0.00000 -0.06217 -0.06025 2.56404 D14 -2.12015 -0.00504 0.00000 -0.00523 -0.00581 -2.12597 D15 1.74850 0.02397 0.00000 0.05687 0.05597 1.80447 D16 0.51967 -0.01999 0.00000 -0.06186 -0.06011 0.45955 D17 2.05734 -0.00343 0.00000 0.00120 0.00062 2.05796 D18 -0.35719 0.02558 0.00000 0.06331 0.06240 -0.29479 D19 -1.58603 -0.01838 0.00000 -0.05543 -0.05368 -1.63971 D20 1.72813 -0.01209 0.00000 -0.04237 -0.04304 1.68509 D21 -1.18090 -0.00615 0.00000 -0.03095 -0.03185 -1.21275 D22 3.12709 -0.01212 0.00000 -0.01733 -0.01726 3.10983 D23 0.21806 -0.00619 0.00000 -0.00591 -0.00607 0.21199 D24 -1.02285 0.00723 0.00000 0.03877 0.04038 -0.98247 D25 2.35131 0.01317 0.00000 0.05020 0.05158 2.40289 D26 0.18108 0.00689 0.00000 0.01623 0.01643 0.19752 D27 3.01566 0.00994 0.00000 0.01874 0.01855 3.03422 D28 3.10442 0.00036 0.00000 0.00235 0.00259 3.10702 D29 -0.34418 0.00342 0.00000 0.00487 0.00471 -0.33947 D30 1.77044 -0.01211 0.00000 -0.04165 -0.04244 1.72800 D31 -1.19187 -0.00442 0.00000 -0.02527 -0.02640 -1.21827 D32 -0.00520 -0.00639 0.00000 -0.00507 -0.00563 -0.01083 D33 -2.10832 -0.00611 0.00000 -0.00583 -0.00649 -2.11481 D34 2.06224 -0.00362 0.00000 0.00282 0.00212 2.06436 D35 -2.46045 0.02426 0.00000 0.05892 0.05817 -2.40228 D36 1.71962 0.02454 0.00000 0.05817 0.05731 1.77693 D37 -0.39301 0.02703 0.00000 0.06682 0.06592 -0.32709 D38 2.64554 -0.02077 0.00000 -0.06502 -0.06299 2.58256 D39 0.54242 -0.02049 0.00000 -0.06577 -0.06384 0.47858 D40 -1.57020 -0.01800 0.00000 -0.05712 -0.05524 -1.62544 D41 -1.57117 0.01270 0.00000 0.02813 0.02834 -1.54282 D42 1.35217 0.00618 0.00000 0.01426 0.01450 1.36668 Item Value Threshold Converged? Maximum Force 0.030315 0.000450 NO RMS Force 0.011981 0.000300 NO Maximum Displacement 0.119692 0.001800 NO RMS Displacement 0.037952 0.001200 NO Predicted change in Energy=-3.062601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066979 -0.379745 0.142684 2 6 0 0.152797 0.225040 1.362314 3 6 0 1.333295 0.535772 1.986217 4 6 0 0.970044 -1.797053 2.985568 5 6 0 -0.225720 -2.019571 2.343188 6 6 0 -0.342768 -2.716816 1.175653 7 1 0 -0.723693 -0.733955 -0.510900 8 1 0 0.544524 0.022829 -0.758823 9 1 0 -0.718889 0.330273 1.981065 10 1 0 2.276769 0.446605 1.481903 11 1 0 1.325861 1.114537 2.889170 12 1 0 1.272227 -1.263484 3.881447 13 1 0 1.645151 -2.601128 3.297046 14 1 0 -1.099361 -1.459388 2.622388 15 1 0 0.476566 -3.287316 0.780822 16 1 0 -1.316768 -2.936072 0.783117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364047 0.000000 3 C 2.416680 1.370907 0.000000 4 C 3.302466 2.718769 2.563733 0.000000 5 C 2.759876 2.478642 3.014587 1.375507 0.000000 6 C 2.587820 2.989137 3.747736 2.417692 1.364914 7 H 1.085264 2.279657 3.475486 4.027929 3.169637 8 H 1.096737 2.166463 2.901813 4.184914 3.793039 9 H 2.121640 1.074134 2.062454 2.896039 2.428191 10 H 2.712846 2.138843 1.073511 3.000423 3.617497 11 H 3.370586 2.120984 1.072543 2.934834 3.539510 12 H 4.026408 3.132867 2.613991 1.085637 2.276346 13 H 4.168352 3.735977 3.414039 1.095136 2.179039 14 H 2.945320 2.448058 3.209859 2.127994 1.074711 15 H 3.004821 3.574857 4.099142 2.706532 2.131050 16 H 2.976527 3.533796 4.530341 3.373080 2.112861 6 7 8 9 10 6 C 0.000000 7 H 2.630836 0.000000 8 H 3.469169 1.497519 0.000000 9 H 3.174099 2.709703 3.032775 0.000000 10 H 4.118615 3.790483 2.863758 3.039188 0.000000 11 H 4.516605 4.379277 3.887180 2.370807 1.825037 12 H 3.470116 4.853535 4.869934 3.180575 3.113089 13 H 2.909555 4.857798 4.954453 3.989186 3.603104 14 H 2.060728 3.238035 4.041277 1.938799 4.041259 15 H 1.073625 3.103033 3.651326 3.994577 4.204095 16 H 1.072770 2.622124 3.820613 3.530092 4.984407 11 12 13 14 15 11 H 0.000000 12 H 2.577300 0.000000 13 H 3.751596 1.506614 0.000000 14 H 3.546543 2.692218 3.048127 0.000000 15 H 4.954063 3.787195 2.857941 3.035825 0.000000 16 H 5.275072 4.370366 3.899358 2.368708 1.827410 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 0.821207 1.441902 -0.211402 2 6 0 1.187529 0.299890 0.438399 3 6 0 1.688447 -0.813654 -0.184888 4 6 0 -0.798299 -1.436186 -0.220567 5 6 0 -1.216756 -0.302670 0.436742 6 6 0 -1.688593 0.811469 -0.194964 7 1 0 0.391915 2.401862 0.056896 8 1 0 1.500427 2.000677 -0.866583 9 1 0 0.931796 0.154652 1.471487 10 1 0 1.957692 -0.803650 -1.224038 11 1 0 2.063730 -1.631250 0.399105 12 1 0 -0.379266 -2.389932 0.085029 13 1 0 -1.429406 -1.994295 -0.920239 14 1 0 -0.980514 -0.164713 1.476051 15 1 0 -1.927898 0.801435 -1.241531 16 1 0 -2.089695 1.620704 0.383906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5986892 3.2056683 2.1446586 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 222.9583280463 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) = -231.453234119 A.U. after 13 cycles Convg = 0.9657D-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 -0.020418180 0.011555357 -0.074643459 2 6 -0.004465077 0.021927342 -0.008084651 3 6 0.000495856 -0.009277283 -0.007567751 4 6 0.037285468 -0.010496264 0.061976353 5 6 -0.003688702 -0.013799708 0.010431868 6 6 0.009137288 -0.002109917 0.007976030 7 1 -0.036338804 0.000632749 0.044579666 8 1 0.053572156 -0.010174722 0.025435796 9 1 -0.000237080 -0.000952430 -0.003131199 10 1 -0.001138309 -0.000784256 -0.001288328 11 1 0.000634826 -0.006063108 0.003492229 12 1 -0.047477052 0.027291244 -0.001198419 13 1 0.008521181 -0.012769051 -0.056166683 14 1 0.002150898 -0.002557655 0.003715652 15 1 0.000649681 0.001401792 0.000268819 16 1 0.001315850 0.006175912 -0.005795922 ------------------------------------------------------------------- Cartesian Forces: Max 0.074643459 RMS 0.023328113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026131289 RMS 0.010849059 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 --- -0.29587 -0.04018 -0.03321 -0.02975 -0.01634 Eigenvalues --- -0.00654 -0.00373 0.00513 0.01839 0.01996 Eigenvalues --- 0.02237 0.02392 0.02975 0.03499 0.03802 Eigenvalues --- 0.04557 0.04740 0.06018 0.06031 0.06397 Eigenvalues --- 0.08831 0.09644 0.10539 0.11849 0.13489 Eigenvalues --- 0.13812 0.15130 0.25341 0.31729 0.31804 Eigenvalues --- 0.33515 0.33571 0.35447 0.38099 0.38176 Eigenvalues --- 0.38468 0.38675 0.39147 0.40269 0.40626 Eigenvalues --- 0.46871 0.668201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26364 0.02992 -0.01527 -0.24047 0.04412 R6 R7 R8 R9 R10 1 0.37886 0.00242 0.00485 -0.27040 -0.02919 R11 R12 R13 R14 R15 1 0.01120 0.23042 -0.04709 -0.00169 -0.00516 R16 A1 A2 A3 A4 1 -0.35106 -0.08485 0.01254 0.00632 -0.05551 A5 A6 A7 A8 A9 1 0.03153 0.02484 0.02176 0.02022 -0.01151 A10 A11 A12 A13 A14 1 -0.16335 0.10096 0.00306 -0.16676 0.00671 A15 A16 A17 A18 A19 1 0.17217 0.06312 -0.00707 0.01378 0.04912 A20 A21 A22 A23 A24 1 -0.03285 -0.01844 -0.02121 0.01288 -0.00388 A25 A26 A27 A28 A29 1 0.16212 -0.01533 -0.18269 -0.01478 0.15975 A30 D1 D2 D3 D4 1 -0.10640 0.06515 0.05657 -0.03324 -0.04182 D5 D6 D7 D8 D9 1 0.18730 0.00753 0.05700 0.19675 0.01699 D10 D11 D12 D13 D14 1 0.06646 0.07086 -0.01755 0.02320 0.04006 D15 D16 D17 D18 D19 1 -0.04834 -0.00759 0.05298 -0.03542 0.00533 D20 D21 D22 D23 D24 1 0.09176 0.10578 -0.06863 -0.05461 0.04412 D25 D26 D27 D28 D29 1 0.05814 -0.00030 -0.04774 -0.01610 -0.06355 D30 D31 D32 D33 D34 1 -0.09953 -0.10810 -0.07473 -0.04596 -0.05817 D35 D36 D37 D38 D39 1 0.04185 0.07062 0.05841 -0.03714 -0.00837 D40 D41 D42 1 -0.02058 -0.17936 -0.19516 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01883 0.26364 0.00302 -0.29587 2 R2 0.00202 0.02992 -0.00030 -0.04018 3 R3 0.00195 -0.01527 -0.02765 -0.03321 4 R4 -0.05173 -0.24047 -0.00726 -0.02975 5 R5 0.00000 0.04412 0.01942 -0.01634 6 R6 0.32624 0.37886 0.00605 -0.00654 7 R7 -0.00180 0.00242 -0.00251 -0.00373 8 R8 -0.00216 0.00485 -0.00701 0.00513 9 R9 -0.01850 -0.27040 -0.01513 0.01839 10 R10 -0.00201 -0.02919 0.00949 0.01996 11 R11 -0.00192 0.01120 0.03690 0.02237 12 R12 0.05163 0.23042 0.00608 0.02392 13 R13 0.00000 -0.04709 -0.02648 0.02975 14 R14 0.00178 -0.00169 0.01478 0.03499 15 R15 0.00215 -0.00516 0.02022 0.03802 16 R16 -0.32580 -0.35106 0.03862 0.04557 17 A1 0.08630 -0.08485 -0.04711 0.04740 18 A2 -0.04543 0.01254 0.00478 0.06018 19 A3 -0.20957 0.00632 -0.00899 0.06031 20 A4 -0.03173 -0.05551 0.02976 0.06397 21 A5 0.00980 0.03153 -0.00093 0.08831 22 A6 0.02048 0.02484 -0.02351 0.09644 23 A7 -0.04241 0.02176 0.00156 0.10539 24 A8 -0.00216 0.02022 0.02024 0.11849 25 A9 0.00902 -0.01151 -0.00776 0.13489 26 A10 -0.00336 -0.16335 -0.00068 0.13812 27 A11 -0.02465 0.10096 -0.00208 0.15130 28 A12 0.01245 0.00306 0.00136 0.25341 29 A13 -0.08763 -0.16676 0.00669 0.31729 30 A14 -0.06595 0.00671 0.00072 0.31804 31 A15 -0.07654 0.17217 0.00196 0.33515 32 A16 -0.08242 0.06312 0.00367 0.33571 33 A17 0.04114 -0.00707 0.00158 0.35447 34 A18 0.22040 0.01378 -0.00009 0.38099 35 A19 0.03388 0.04912 -0.00030 0.38176 36 A20 -0.01106 -0.03285 0.00031 0.38468 37 A21 -0.02084 -0.01844 -0.00049 0.38675 38 A22 -0.00021 -0.02121 0.00068 0.39147 39 A23 -0.01330 0.01288 0.00279 0.40269 40 A24 -0.00988 -0.00388 0.00407 0.40626 41 A25 0.08344 0.16212 -0.00416 0.46871 42 A26 0.06424 -0.01533 -0.01326 0.66820 43 A27 0.08190 -0.18269 0.000001000.00000 44 A28 0.04405 -0.01478 0.000001000.00000 45 A29 0.00611 0.15975 0.000001000.00000 46 A30 0.02847 -0.10640 0.000001000.00000 47 D1 0.21502 0.06515 0.000001000.00000 48 D2 0.22204 0.05657 0.000001000.00000 49 D3 -0.18157 -0.03324 0.000001000.00000 50 D4 -0.17455 -0.04182 0.000001000.00000 51 D5 0.03133 0.18730 0.000001000.00000 52 D6 0.00212 0.00753 0.000001000.00000 53 D7 0.08465 0.05700 0.000001000.00000 54 D8 0.02403 0.19675 0.000001000.00000 55 D9 -0.00518 0.01699 0.000001000.00000 56 D10 0.07735 0.06646 0.000001000.00000 57 D11 0.03930 0.07086 0.000001000.00000 58 D12 0.10729 -0.01755 0.000001000.00000 59 D13 -0.17249 0.02320 0.000001000.00000 60 D14 0.04933 0.04006 0.000001000.00000 61 D15 0.11731 -0.04834 0.000001000.00000 62 D16 -0.16246 -0.00759 0.000001000.00000 63 D17 0.04617 0.05298 0.000001000.00000 64 D18 0.11415 -0.03542 0.000001000.00000 65 D19 -0.16562 0.00533 0.000001000.00000 66 D20 -0.04278 0.09176 0.000001000.00000 67 D21 -0.04981 0.10578 0.000001000.00000 68 D22 -0.21873 -0.06863 0.000001000.00000 69 D23 -0.22577 -0.05461 0.000001000.00000 70 D24 0.18356 0.04412 0.000001000.00000 71 D25 0.17653 0.05814 0.000001000.00000 72 D26 0.00268 -0.00030 0.000001000.00000 73 D27 -0.08884 -0.04774 0.000001000.00000 74 D28 0.01013 -0.01610 0.000001000.00000 75 D29 -0.08140 -0.06355 0.000001000.00000 76 D30 0.04419 -0.09953 0.000001000.00000 77 D31 0.05121 -0.10810 0.000001000.00000 78 D32 -0.04355 -0.07473 0.000001000.00000 79 D33 -0.05078 -0.04596 0.000001000.00000 80 D34 -0.05251 -0.05817 0.000001000.00000 81 D35 -0.10850 0.04185 0.000001000.00000 82 D36 -0.11572 0.07062 0.000001000.00000 83 D37 -0.11746 0.05841 0.000001000.00000 84 D38 0.17824 -0.03714 0.000001000.00000 85 D39 0.17101 -0.00837 0.000001000.00000 86 D40 0.16928 -0.02058 0.000001000.00000 87 D41 -0.03072 -0.17936 0.000001000.00000 88 D42 -0.02327 -0.19516 0.000001000.00000 RFO step: Lambda0=3.088398601D-05 Lambda=-8.78149479D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.03869758 RMS(Int)= 0.00189002 Iteration 2 RMS(Cart)= 0.00152138 RMS(Int)= 0.00106681 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00106681 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57768 -0.00088 0.00000 -0.00560 -0.00576 2.57191 R2 2.05085 -0.00058 0.00000 -0.00143 -0.00143 2.04942 R3 2.07253 -0.00132 0.00000 -0.00698 -0.00698 2.06556 R4 2.59064 -0.00233 0.00000 0.00592 0.00629 2.59693 R5 2.02982 -0.00170 0.00000 0.00144 0.00144 2.03126 R6 4.84475 0.00477 0.00000 -0.03666 -0.03678 4.80798 R7 2.02864 -0.00033 0.00000 -0.00020 -0.00020 2.02844 R8 2.02681 -0.00034 0.00000 -0.00051 -0.00051 2.02630 R9 2.59933 -0.00250 0.00000 -0.00305 -0.00342 2.59591 R10 2.05156 -0.00079 0.00000 -0.00167 -0.00167 2.04988 R11 2.06951 -0.00135 0.00000 -0.00667 -0.00667 2.06284 R12 2.57931 -0.00210 0.00000 0.00110 0.00124 2.58056 R13 2.03091 -0.00212 0.00000 0.00067 0.00067 2.03158 R14 2.02886 -0.00035 0.00000 -0.00019 -0.00019 2.02867 R15 2.02724 -0.00034 0.00000 -0.00051 -0.00051 2.02673 R16 4.89027 0.00847 0.00000 -0.01004 -0.00992 4.88035 A1 2.38768 -0.02613 0.00000 -0.05531 -0.05531 2.33237 A2 2.14697 0.00538 0.00000 0.02911 0.02641 2.17338 A3 1.51276 0.02397 0.00000 0.04672 0.05062 1.56338 A4 2.16710 0.00291 0.00000 -0.00082 -0.00078 2.16632 A5 2.10301 -0.00529 0.00000 -0.01328 -0.01341 2.08960 A6 1.99813 0.00135 0.00000 0.01128 0.01127 2.00940 A7 1.41936 0.01088 0.00000 0.03734 0.03856 1.45792 A8 2.12254 -0.00269 0.00000 -0.00654 -0.00626 2.11628 A9 2.09380 0.00070 0.00000 0.00132 0.00102 2.09482 A10 1.80500 -0.00873 0.00000 -0.02331 -0.02391 1.78109 A11 1.73338 -0.00275 0.00000 -0.00829 -0.00863 1.72475 A12 2.03355 0.00209 0.00000 0.00351 0.00341 2.03696 A13 1.65924 0.00234 0.00000 0.00785 0.00704 1.66628 A14 1.40506 -0.00091 0.00000 0.01724 0.01981 1.42486 A15 2.33452 -0.01615 0.00000 -0.07229 -0.07240 2.26212 A16 2.35585 -0.02430 0.00000 -0.04962 -0.04985 2.30601 A17 2.15311 0.00388 0.00000 0.02217 0.01987 2.17298 A18 1.52534 0.02366 0.00000 0.04567 0.04914 1.57448 A19 2.16116 0.00306 0.00000 0.00102 0.00107 2.16223 A20 2.09559 -0.00567 0.00000 -0.01465 -0.01473 2.08086 A21 2.00290 0.00162 0.00000 0.01118 0.01118 2.01407 A22 2.11832 -0.00217 0.00000 -0.00526 -0.00489 2.11344 A23 2.08893 0.00095 0.00000 0.00295 0.00262 2.09155 A24 2.03724 0.00177 0.00000 0.00272 0.00259 2.03984 A25 1.62429 0.00127 0.00000 0.00184 0.00117 1.62546 A26 1.40025 -0.00321 0.00000 0.01124 0.01369 1.41394 A27 2.38700 -0.01600 0.00000 -0.07240 -0.07251 2.31450 A28 1.43692 0.01052 0.00000 0.03276 0.03384 1.47076 A29 1.78468 -0.00976 0.00000 -0.02695 -0.02749 1.75720 A30 1.75410 -0.00270 0.00000 -0.00716 -0.00753 1.74657 D1 3.10634 -0.01159 0.00000 -0.02209 -0.02185 3.08449 D2 0.16006 -0.00500 0.00000 -0.00501 -0.00510 0.15497 D3 -0.97384 0.00831 0.00000 0.04321 0.04498 -0.92885 D4 2.36307 0.01489 0.00000 0.06029 0.06173 2.42481 D5 -1.59635 0.01087 0.00000 0.02629 0.02655 -1.56979 D6 0.15720 0.00723 0.00000 0.02149 0.02170 0.17889 D7 3.01485 0.00799 0.00000 0.01495 0.01477 3.02962 D8 1.36044 0.00395 0.00000 0.00772 0.00807 1.36851 D9 3.11398 0.00031 0.00000 0.00293 0.00322 3.11719 D10 -0.31156 0.00107 0.00000 -0.00361 -0.00371 -0.31527 D11 -0.02148 -0.00432 0.00000 0.00060 0.00013 -0.02135 D12 -2.37422 0.02064 0.00000 0.05283 0.05194 -2.32229 D13 2.56404 -0.01881 0.00000 -0.05881 -0.05688 2.50716 D14 -2.12597 -0.00390 0.00000 -0.00050 -0.00105 -2.12701 D15 1.80447 0.02106 0.00000 0.05172 0.05076 1.85524 D16 0.45955 -0.01839 0.00000 -0.05991 -0.05805 0.40150 D17 2.05796 -0.00227 0.00000 0.00647 0.00588 2.06384 D18 -0.29479 0.02270 0.00000 0.05869 0.05769 -0.23710 D19 -1.63971 -0.01675 0.00000 -0.05294 -0.05112 -1.69083 D20 1.68509 -0.01204 0.00000 -0.04623 -0.04668 1.63841 D21 -1.21275 -0.00714 0.00000 -0.03515 -0.03580 -1.24855 D22 3.10983 -0.00961 0.00000 -0.01117 -0.01118 3.09864 D23 0.21199 -0.00470 0.00000 -0.00009 -0.00031 0.21168 D24 -0.98247 0.00916 0.00000 0.04582 0.04722 -0.93524 D25 2.40289 0.01406 0.00000 0.05690 0.05810 2.46098 D26 0.19752 0.00619 0.00000 0.01664 0.01683 0.21435 D27 3.03422 0.00860 0.00000 0.01871 0.01855 3.05276 D28 3.10702 0.00057 0.00000 0.00289 0.00311 3.11013 D29 -0.33947 0.00299 0.00000 0.00496 0.00482 -0.33464 D30 1.72800 -0.01224 0.00000 -0.04904 -0.04957 1.67843 D31 -1.21827 -0.00566 0.00000 -0.03196 -0.03282 -1.25109 D32 -0.01083 -0.00498 0.00000 -0.00264 -0.00326 -0.01410 D33 -2.11481 -0.00485 0.00000 -0.00368 -0.00436 -2.11917 D34 2.06436 -0.00243 0.00000 0.00523 0.00446 2.06882 D35 -2.40228 0.02158 0.00000 0.05534 0.05447 -2.34781 D36 1.77693 0.02172 0.00000 0.05431 0.05338 1.83031 D37 -0.32709 0.02414 0.00000 0.06322 0.06220 -0.26489 D38 2.58256 -0.01913 0.00000 -0.06380 -0.06165 2.52091 D39 0.47858 -0.01900 0.00000 -0.06483 -0.06274 0.41584 D40 -1.62544 -0.01658 0.00000 -0.05593 -0.05392 -1.67936 D41 -1.54282 0.01129 0.00000 0.02854 0.02875 -1.51407 D42 1.36668 0.00568 0.00000 0.01478 0.01503 1.38171 Item Value Threshold Converged? Maximum Force 0.026131 0.000450 NO RMS Force 0.010849 0.000300 NO Maximum Displacement 0.126169 0.001800 NO RMS Displacement 0.038976 0.001200 NO Predicted change in Energy=-2.764460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061019 -0.371212 0.130460 2 6 0 0.145366 0.241473 1.342822 3 6 0 1.327534 0.512384 1.989044 4 6 0 0.972117 -1.796233 2.997650 5 6 0 -0.222951 -2.033744 2.363263 6 6 0 -0.335704 -2.699079 1.176080 7 1 0 -0.768693 -0.695573 -0.488025 8 1 0 0.591707 -0.043937 -0.767320 9 1 0 -0.740089 0.367508 1.939053 10 1 0 2.272471 0.397158 1.493049 11 1 0 1.324908 1.088971 2.893097 12 1 0 1.218485 -1.262125 3.909087 13 1 0 1.703821 -2.567047 3.246774 14 1 0 -1.098535 -1.492574 2.673519 15 1 0 0.492478 -3.245215 0.765826 16 1 0 -1.306921 -2.920228 0.778478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360999 0.000000 3 C 2.416430 1.374234 0.000000 4 C 3.328898 2.752130 2.544272 0.000000 5 C 2.798225 2.520629 3.004465 1.373697 0.000000 6 C 2.582572 2.984305 3.706854 2.417363 1.365572 7 H 1.084507 2.250679 3.462542 4.048679 3.196621 8 H 1.093046 2.175633 2.906627 4.170163 3.797835 9 H 2.111513 1.074899 2.073296 2.955343 2.492669 10 H 2.708794 2.138079 1.073403 2.960694 3.590778 11 H 3.370714 2.124365 1.072274 2.908573 3.525328 12 H 4.051108 3.161979 2.616743 1.084752 2.250045 13 H 4.151133 3.733845 3.347592 1.091608 2.185738 14 H 3.011505 2.514948 3.220896 2.117750 1.075068 15 H 2.974852 3.551113 4.038952 2.703819 2.128686 16 H 2.964569 3.524766 4.493178 3.373737 2.114802 6 7 8 9 10 6 C 0.000000 7 H 2.640221 0.000000 8 H 3.418579 1.534054 0.000000 9 H 3.185845 2.649843 3.044244 0.000000 10 H 4.060755 3.790435 2.851106 3.045541 0.000000 11 H 4.478292 4.358870 3.901246 2.386404 1.826640 12 H 3.456829 4.858442 4.872948 3.220676 3.114699 13 H 2.909445 4.854325 4.869891 4.036637 3.490763 14 H 2.068789 3.277097 4.098151 2.031706 4.040826 15 H 1.073526 3.108597 3.550855 3.993426 4.118751 16 H 1.072500 2.615877 3.777212 3.532342 4.932313 11 12 13 14 15 11 H 0.000000 12 H 2.563438 0.000000 13 H 3.692577 1.541762 0.000000 14 H 3.547628 2.635966 3.055538 0.000000 15 H 4.899325 3.786795 2.842950 3.040125 0.000000 16 H 5.241356 4.350597 3.909193 2.381764 1.828555 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 0.890794 1.418568 -0.209516 2 6 0 1.216522 0.268571 0.441426 3 6 0 1.628057 -0.882528 -0.186370 4 6 0 -0.860179 -1.412612 -0.218236 5 6 0 -1.246249 -0.268368 0.436515 6 6 0 -1.634394 0.877320 -0.197149 7 1 0 0.512730 2.381482 0.116091 8 1 0 1.535482 1.925227 -0.932304 9 1 0 0.975271 0.159136 1.483169 10 1 0 1.872165 -0.890064 -1.231620 11 1 0 1.966812 -1.718314 0.393698 12 1 0 -0.499477 -2.370280 0.141558 13 1 0 -1.454249 -1.918588 -0.981568 14 1 0 -1.030388 -0.165141 1.484618 15 1 0 -1.844588 0.884627 -1.249871 16 1 0 -2.001067 1.706221 0.376202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509683 3.2191921 2.1470125 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 222.7945867328 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) = -231.480483072 A.U. after 13 cycles Convg = 0.5758D-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 -0.023004224 0.006848634 -0.068618606 2 6 -0.001031476 0.019064094 -0.007010531 3 6 -0.001154849 -0.012521401 -0.005121541 4 6 0.035940078 -0.002658272 0.057751720 5 6 -0.003019619 -0.012947782 0.006515168 6 6 0.008357693 0.000248925 0.007342461 7 1 -0.030018594 0.004363479 0.039431176 8 1 0.047271517 -0.011880697 0.025508314 9 1 -0.000036291 -0.001512408 -0.002314332 10 1 -0.000832823 -0.000312352 -0.000942125 11 1 0.000631089 -0.005068751 0.002950464 12 1 -0.043009268 0.019987476 -0.001273244 13 1 0.006819620 -0.008276796 -0.051859962 14 1 0.001622410 -0.001885031 0.002874943 15 1 0.000342442 0.001100861 -0.000072214 16 1 0.001122295 0.005450021 -0.005161691 ------------------------------------------------------------------- Cartesian Forces: Max 0.068618606 RMS 0.021180747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022240429 RMS 0.009731612 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 13 14 15 Eigenvalues --- -0.29516 -0.03802 -0.02946 -0.02807 -0.01440 Eigenvalues --- -0.00645 -0.00358 0.00526 0.01835 0.01997 Eigenvalues --- 0.02258 0.02391 0.02993 0.03487 0.03789 Eigenvalues --- 0.04623 0.04922 0.06017 0.06035 0.06517 Eigenvalues --- 0.08785 0.09661 0.10452 0.11787 0.13445 Eigenvalues --- 0.13684 0.15098 0.25311 0.31725 0.31794 Eigenvalues --- 0.33511 0.33563 0.35477 0.38099 0.38177 Eigenvalues --- 0.38483 0.38676 0.39196 0.40238 0.40599 Eigenvalues --- 0.46863 0.664871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26332 0.02947 -0.01519 -0.24393 0.04402 R6 R7 R8 R9 R10 1 0.38623 0.00245 0.00492 -0.26906 -0.02900 R11 R12 R13 R14 R15 1 0.01130 0.23309 -0.04726 -0.00173 -0.00520 R16 A1 A2 A3 A4 1 -0.35730 -0.08384 0.00647 0.01251 -0.06012 A5 A6 A7 A8 A9 1 0.03454 0.02630 0.02293 0.02178 -0.01283 A10 A11 A12 A13 A14 1 -0.16310 0.09923 0.00304 -0.16820 -0.00550 A15 A16 A17 A18 A19 1 0.16644 0.06581 -0.00508 0.00833 0.05412 A20 A21 A22 A23 A24 1 -0.03529 -0.02067 -0.02170 0.01385 -0.00403 A25 A26 A27 A28 A29 1 0.16322 -0.00298 -0.17149 -0.01711 0.16001 A30 D1 D2 D3 D4 1 -0.10453 0.06333 0.05552 -0.04001 -0.04782 D5 D6 D7 D8 D9 1 0.18471 0.00745 0.05634 0.19371 0.01646 D10 D11 D12 D13 D14 1 0.06534 0.06802 -0.01728 0.01722 0.04074 D15 D16 D17 D18 D19 1 -0.04455 -0.01005 0.05342 -0.03187 0.00263 D20 D21 D22 D23 D24 1 0.09299 0.10541 -0.06594 -0.05352 0.04895 D25 D26 D27 D28 D29 1 0.06136 -0.00095 -0.04734 -0.01541 -0.06179 D30 D31 D32 D33 D34 1 -0.09746 -0.10527 -0.07269 -0.04707 -0.05955 D35 D36 D37 D38 D39 1 0.03938 0.06500 0.05252 -0.02752 -0.00189 D40 D41 D42 1 -0.01437 -0.17776 -0.19222 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01587 0.26332 0.00064 -0.29516 2 R2 0.00204 0.02947 -0.00222 -0.03802 3 R3 0.00198 -0.01519 -0.01021 -0.02946 4 R4 -0.05456 -0.24393 -0.02112 -0.02807 5 R5 0.00000 0.04402 0.02332 -0.01440 6 R6 0.33267 0.38623 0.00682 -0.00645 7 R7 -0.00182 0.00245 -0.00170 -0.00358 8 R8 -0.00219 0.00492 -0.00561 0.00526 9 R9 -0.01512 -0.26906 -0.00958 0.01835 10 R10 -0.00202 -0.02900 0.00803 0.01997 11 R11 -0.00192 0.01130 0.03249 0.02258 12 R12 0.05424 0.23309 0.00740 0.02391 13 R13 0.00000 -0.04726 -0.02289 0.02993 14 R14 0.00179 -0.00173 0.01195 0.03487 15 R15 0.00216 -0.00520 0.01829 0.03789 16 R16 -0.33183 -0.35730 0.01101 0.04623 17 A1 0.08286 -0.08384 -0.05214 0.04922 18 A2 -0.02664 0.00647 0.00340 0.06017 19 A3 -0.22465 0.01251 -0.00877 0.06035 20 A4 -0.02988 -0.06012 0.03323 0.06517 21 A5 0.00924 0.03454 -0.00196 0.08785 22 A6 0.01882 0.02630 -0.02062 0.09661 23 A7 -0.04332 0.02293 0.00083 0.10452 24 A8 -0.00070 0.02178 -0.01598 0.11787 25 A9 0.00853 -0.01283 -0.00399 0.13445 26 A10 -0.00246 -0.16310 -0.00091 0.13684 27 A11 -0.02581 0.09923 -0.00031 0.15098 28 A12 0.01232 0.00304 0.00105 0.25311 29 A13 -0.08864 -0.16820 0.00505 0.31725 30 A14 -0.07197 -0.00550 0.00055 0.31794 31 A15 -0.07687 0.16644 0.00198 0.33511 32 A16 -0.07893 0.06581 0.00248 0.33563 33 A17 0.02379 -0.00508 0.00116 0.35477 34 A18 0.23496 0.00833 -0.00007 0.38099 35 A19 0.03238 0.05412 -0.00027 0.38177 36 A20 -0.01066 -0.03529 0.00019 0.38483 37 A21 -0.01945 -0.02067 -0.00038 0.38676 38 A22 -0.00157 -0.02170 0.00047 0.39196 39 A23 -0.01256 0.01385 0.00194 0.40238 40 A24 -0.00940 -0.00403 0.00306 0.40599 41 A25 0.08443 0.16322 -0.00282 0.46863 42 A26 0.06864 -0.00298 -0.00957 0.66487 43 A27 0.08223 -0.17149 0.000001000.00000 44 A28 0.04450 -0.01711 0.000001000.00000 45 A29 0.00547 0.16001 0.000001000.00000 46 A30 0.02948 -0.10453 0.000001000.00000 47 D1 0.21249 0.06333 0.000001000.00000 48 D2 0.22071 0.05552 0.000001000.00000 49 D3 -0.18741 -0.04001 0.000001000.00000 50 D4 -0.17919 -0.04782 0.000001000.00000 51 D5 0.03088 0.18471 0.000001000.00000 52 D6 0.00218 0.00745 0.000001000.00000 53 D7 0.08576 0.05634 0.000001000.00000 54 D8 0.02228 0.19371 0.000001000.00000 55 D9 -0.00642 0.01646 0.000001000.00000 56 D10 0.07716 0.06534 0.000001000.00000 57 D11 0.03636 0.06802 0.000001000.00000 58 D12 0.10603 -0.01728 0.000001000.00000 59 D13 -0.16199 0.01722 0.000001000.00000 60 D14 0.04489 0.04074 0.000001000.00000 61 D15 0.11457 -0.04455 0.000001000.00000 62 D16 -0.15345 -0.01005 0.000001000.00000 63 D17 0.04115 0.05342 0.000001000.00000 64 D18 0.11083 -0.03187 0.000001000.00000 65 D19 -0.15719 0.00263 0.000001000.00000 66 D20 -0.04263 0.09299 0.000001000.00000 67 D21 -0.05046 0.10541 0.000001000.00000 68 D22 -0.21906 -0.06594 0.000001000.00000 69 D23 -0.22689 -0.05352 0.000001000.00000 70 D24 0.18829 0.04895 0.000001000.00000 71 D25 0.18046 0.06136 0.000001000.00000 72 D26 0.00272 -0.00095 0.000001000.00000 73 D27 -0.08949 -0.04734 0.000001000.00000 74 D28 0.01108 -0.01541 0.000001000.00000 75 D29 -0.08113 -0.06179 0.000001000.00000 76 D30 0.04508 -0.09746 0.000001000.00000 77 D31 0.05330 -0.10527 0.000001000.00000 78 D32 -0.04110 -0.07269 0.000001000.00000 79 D33 -0.04658 -0.04707 0.000001000.00000 80 D34 -0.04775 -0.05955 0.000001000.00000 81 D35 -0.10598 0.03938 0.000001000.00000 82 D36 -0.11147 0.06500 0.000001000.00000 83 D37 -0.11263 0.05252 0.000001000.00000 84 D38 0.16633 -0.02752 0.000001000.00000 85 D39 0.16084 -0.00189 0.000001000.00000 86 D40 0.15968 -0.01437 0.000001000.00000 87 D41 -0.03014 -0.17776 0.000001000.00000 88 D42 -0.02177 -0.19222 0.000001000.00000 RFO step: Lambda0=1.396626968D-06 Lambda=-7.76038820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.03952313 RMS(Int)= 0.00187871 Iteration 2 RMS(Cart)= 0.00152483 RMS(Int)= 0.00103967 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00103967 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57191 -0.00033 0.00000 -0.00344 -0.00355 2.56837 R2 2.04942 -0.00083 0.00000 -0.00165 -0.00165 2.04777 R3 2.06556 -0.00156 0.00000 -0.00665 -0.00665 2.05891 R4 2.59693 -0.00173 0.00000 0.00362 0.00396 2.60089 R5 2.03126 -0.00143 0.00000 0.00152 0.00152 2.03279 R6 4.80798 -0.00047 0.00000 -0.04851 -0.04864 4.75933 R7 2.02844 -0.00026 0.00000 -0.00006 -0.00006 2.02837 R8 2.02630 -0.00024 0.00000 -0.00037 -0.00037 2.02594 R9 2.59591 -0.00073 0.00000 -0.00199 -0.00234 2.59357 R10 2.04988 -0.00100 0.00000 -0.00248 -0.00248 2.04740 R11 2.06284 -0.00142 0.00000 -0.00575 -0.00575 2.05709 R12 2.58056 -0.00178 0.00000 0.00292 0.00302 2.58358 R13 2.03158 -0.00144 0.00000 0.00118 0.00118 2.03277 R14 2.02867 -0.00027 0.00000 -0.00011 -0.00011 2.02856 R15 2.02673 -0.00023 0.00000 -0.00036 -0.00036 2.02638 R16 4.88035 0.00468 0.00000 -0.02416 -0.02402 4.85633 A1 2.33237 -0.02184 0.00000 -0.04503 -0.04530 2.28707 A2 2.17338 0.00418 0.00000 0.02087 0.01757 2.19095 A3 1.56338 0.02224 0.00000 0.04804 0.05190 1.61528 A4 2.16632 0.00243 0.00000 0.00050 0.00046 2.16678 A5 2.08960 -0.00460 0.00000 -0.01144 -0.01152 2.07808 A6 2.00940 0.00121 0.00000 0.00818 0.00822 2.01762 A7 1.45792 0.01072 0.00000 0.03838 0.03944 1.49736 A8 2.11628 -0.00217 0.00000 -0.00470 -0.00440 2.11188 A9 2.09482 0.00049 0.00000 0.00023 -0.00008 2.09473 A10 1.78109 -0.00798 0.00000 -0.02604 -0.02660 1.75449 A11 1.72475 -0.00271 0.00000 -0.00537 -0.00564 1.71911 A12 2.03696 0.00162 0.00000 0.00238 0.00228 2.03924 A13 1.66628 0.00186 0.00000 0.00912 0.00831 1.67459 A14 1.42486 0.00196 0.00000 0.02466 0.02688 1.45175 A15 2.26212 -0.01620 0.00000 -0.07281 -0.07293 2.18919 A16 2.30601 -0.02055 0.00000 -0.04344 -0.04383 2.26218 A17 2.17298 0.00281 0.00000 0.01377 0.01149 2.18446 A18 1.57448 0.02188 0.00000 0.04834 0.05142 1.62590 A19 2.16223 0.00237 0.00000 -0.00087 -0.00073 2.16150 A20 2.08086 -0.00476 0.00000 -0.01062 -0.01074 2.07012 A21 2.01407 0.00153 0.00000 0.00887 0.00881 2.02289 A22 2.11344 -0.00156 0.00000 -0.00369 -0.00330 2.11014 A23 2.09155 0.00071 0.00000 0.00197 0.00165 2.09319 A24 2.03984 0.00130 0.00000 0.00186 0.00173 2.04157 A25 1.62546 0.00071 0.00000 0.00572 0.00498 1.63044 A26 1.41394 -0.00007 0.00000 0.02182 0.02423 1.43816 A27 2.31450 -0.01617 0.00000 -0.08075 -0.08084 2.23366 A28 1.47076 0.00991 0.00000 0.03247 0.03338 1.50414 A29 1.75720 -0.00901 0.00000 -0.02595 -0.02639 1.73080 A30 1.74657 -0.00256 0.00000 -0.00714 -0.00747 1.73910 D1 3.08449 -0.00926 0.00000 -0.01424 -0.01411 3.07038 D2 0.15497 -0.00369 0.00000 0.00107 0.00093 0.15589 D3 -0.92885 0.00996 0.00000 0.05250 0.05402 -0.87483 D4 2.42481 0.01554 0.00000 0.06782 0.06906 2.49386 D5 -1.56979 0.00956 0.00000 0.02935 0.02958 -1.54021 D6 0.17889 0.00663 0.00000 0.02180 0.02199 0.20088 D7 3.02962 0.00663 0.00000 0.01374 0.01359 3.04321 D8 1.36851 0.00356 0.00000 0.01255 0.01288 1.38138 D9 3.11719 0.00064 0.00000 0.00500 0.00528 3.12248 D10 -0.31527 0.00063 0.00000 -0.00306 -0.00312 -0.31838 D11 -0.02135 -0.00310 0.00000 0.00375 0.00326 -0.01809 D12 -2.32229 0.01788 0.00000 0.04876 0.04777 -2.27452 D13 2.50716 -0.01667 0.00000 -0.05394 -0.05226 2.45490 D14 -2.12701 -0.00286 0.00000 0.00147 0.00105 -2.12597 D15 1.85524 0.01812 0.00000 0.04648 0.04556 1.90079 D16 0.40150 -0.01643 0.00000 -0.05622 -0.05447 0.34703 D17 2.06384 -0.00127 0.00000 0.00859 0.00811 2.07195 D18 -0.23710 0.01971 0.00000 0.05360 0.05262 -0.18448 D19 -1.69083 -0.01484 0.00000 -0.04910 -0.04741 -1.73824 D20 1.63841 -0.01171 0.00000 -0.04853 -0.04872 1.58969 D21 -1.24855 -0.00768 0.00000 -0.03713 -0.03749 -1.28604 D22 3.09864 -0.00731 0.00000 -0.00691 -0.00700 3.09164 D23 0.21168 -0.00328 0.00000 0.00449 0.00423 0.21591 D24 -0.93524 0.01038 0.00000 0.04829 0.04930 -0.88594 D25 2.46098 0.01441 0.00000 0.05969 0.06054 2.52152 D26 0.21435 0.00549 0.00000 0.01714 0.01731 0.23166 D27 3.05276 0.00746 0.00000 0.01804 0.01790 3.07067 D28 3.11013 0.00075 0.00000 0.00361 0.00380 3.11393 D29 -0.33464 0.00273 0.00000 0.00451 0.00440 -0.33025 D30 1.67843 -0.01210 0.00000 -0.05459 -0.05487 1.62356 D31 -1.25109 -0.00653 0.00000 -0.03928 -0.03984 -1.29093 D32 -0.01410 -0.00352 0.00000 0.00317 0.00254 -0.01156 D33 -2.11917 -0.00356 0.00000 0.00161 0.00093 -2.11823 D34 2.06882 -0.00130 0.00000 0.01007 0.00928 2.07810 D35 -2.34781 0.01877 0.00000 0.05149 0.05047 -2.29734 D36 1.83031 0.01872 0.00000 0.04993 0.04885 1.87916 D37 -0.26489 0.02099 0.00000 0.05839 0.05721 -0.20768 D38 2.52091 -0.01707 0.00000 -0.06091 -0.05860 2.46231 D39 0.41584 -0.01712 0.00000 -0.06247 -0.06021 0.35563 D40 -1.67936 -0.01486 0.00000 -0.05401 -0.05186 -1.73122 D41 -1.51407 0.01010 0.00000 0.02812 0.02827 -1.48580 D42 1.38171 0.00537 0.00000 0.01458 0.01476 1.39647 Item Value Threshold Converged? Maximum Force 0.022240 0.000450 NO RMS Force 0.009732 0.000300 NO Maximum Displacement 0.144242 0.001800 NO RMS Displacement 0.039714 0.001200 NO Predicted change in Energy=-2.465819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049974 -0.366564 0.121319 2 6 0 0.138564 0.257604 1.325385 3 6 0 1.320878 0.486793 1.991638 4 6 0 0.973980 -1.790841 3.009009 5 6 0 -0.219900 -2.046279 2.382077 6 6 0 -0.325942 -2.680002 1.175302 7 1 0 -0.811847 -0.654674 -0.469036 8 1 0 0.635100 -0.120266 -0.764138 9 1 0 -0.756893 0.412014 1.901107 10 1 0 2.266656 0.342222 1.505096 11 1 0 1.324389 1.064758 2.894579 12 1 0 1.168866 -1.264329 3.935637 13 1 0 1.755709 -2.525910 3.192165 14 1 0 -1.100196 -1.528531 2.719914 15 1 0 0.511527 -3.199793 0.750095 16 1 0 -1.293851 -2.905675 0.772711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359120 0.000000 3 C 2.416921 1.376331 0.000000 4 C 3.349791 2.780042 2.518531 0.000000 5 C 2.829364 2.559876 2.990467 1.372458 0.000000 6 C 2.569861 2.977888 3.661559 2.417206 1.367171 7 H 1.083634 2.226091 3.450562 4.071468 3.227354 8 H 1.089528 2.180698 2.903983 4.140326 3.786716 9 H 2.103536 1.075705 2.081086 3.012630 2.561815 10 H 2.707562 2.137342 1.073369 2.912511 3.557666 11 H 3.371021 2.126040 1.072081 2.879293 3.510845 12 H 4.075158 3.192368 2.620814 1.083437 2.225683 13 H 4.123396 3.721286 3.272113 1.088564 2.188451 14 H 3.070139 2.582540 3.233190 2.110590 1.075694 15 H 2.938635 3.524720 3.973336 2.702165 2.128132 16 H 2.945719 3.516190 4.453249 3.374454 2.117071 6 7 8 9 10 6 C 0.000000 7 H 2.653659 0.000000 8 H 3.352205 1.570457 0.000000 9 H 3.205164 2.599696 3.053605 0.000000 10 H 3.995518 3.790538 2.832895 3.050171 0.000000 11 H 4.438776 4.339799 3.907123 2.396830 1.827727 12 H 3.443549 4.867858 4.866381 3.264657 3.113467 13 H 2.902543 4.847501 4.763950 4.075708 3.366518 14 H 2.076338 3.319062 4.139213 2.134014 4.038711 15 H 1.073470 3.116927 3.433898 3.997358 4.024471 16 H 1.072312 2.615582 3.720384 3.545231 4.874672 11 12 13 14 15 11 H 0.000000 12 H 2.555902 0.000000 13 H 3.628703 1.577568 0.000000 14 H 3.554472 2.587746 3.061695 0.000000 15 H 4.842101 3.784943 2.822377 3.044824 0.000000 16 H 5.207863 4.331638 3.911239 2.392828 1.829318 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 0.955036 1.391468 -0.204952 2 6 0 1.244944 0.232436 0.442971 3 6 0 1.561782 -0.948006 -0.189847 4 6 0 -0.918349 -1.385483 -0.213641 5 6 0 -1.272765 -0.230249 0.437103 6 6 0 -1.574994 0.940787 -0.200461 7 1 0 0.638159 2.356953 0.171465 8 1 0 1.554403 1.841993 -0.995431 9 1 0 1.029239 0.153138 1.493840 10 1 0 1.775126 -0.971546 -1.241536 11 1 0 1.867358 -1.799635 0.385224 12 1 0 -0.622365 -2.344815 0.193678 13 1 0 -1.471624 -1.837247 -1.035084 14 1 0 -1.082441 -0.154799 1.493134 15 1 0 -1.754378 0.962019 -1.258624 16 1 0 -1.907396 1.788220 0.366301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5128161 3.2397375 2.1541702 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 222.7736339783 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) = -231.504792091 A.U. after 13 cycles Convg = 0.5017D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023681943 0.002915985 -0.061658099 2 6 0.001006607 0.016448236 -0.006111641 3 6 -0.001912383 -0.015072401 -0.002749979 4 6 0.033618505 0.003480455 0.052598040 5 6 -0.002687443 -0.012584688 0.002115445 6 6 0.007394240 0.002831855 0.007294427 7 1 -0.024268035 0.006936741 0.034082249 8 1 0.040595126 -0.012893967 0.025096822 9 1 0.000138385 -0.001729542 -0.001713245 10 1 -0.000584659 0.000143955 -0.000713886 11 1 0.000699148 -0.004207454 0.002505167 12 1 -0.037693239 0.013971523 -0.001148016 13 1 0.004954655 -0.004215099 -0.046918178 14 1 0.001337238 -0.001605665 0.002136645 15 1 0.000124941 0.000850300 -0.000247046 16 1 0.000958857 0.004729767 -0.004568706 ------------------------------------------------------------------- Cartesian Forces: Max 0.061658099 RMS 0.018985767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020440876 RMS 0.008660208 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 14 15 16 Eigenvalues --- -0.29393 -0.03627 -0.02824 -0.02532 -0.01069 Eigenvalues --- -0.00588 -0.00352 0.00538 0.01822 0.01986 Eigenvalues --- 0.02234 0.02384 0.02989 0.03474 0.03786 Eigenvalues --- 0.04621 0.05020 0.06014 0.06043 0.06654 Eigenvalues --- 0.08721 0.09681 0.10364 0.11703 0.13330 Eigenvalues --- 0.13560 0.15000 0.25292 0.31729 0.31784 Eigenvalues --- 0.33511 0.33562 0.35506 0.38099 0.38177 Eigenvalues --- 0.38491 0.38676 0.39230 0.40199 0.40569 Eigenvalues --- 0.46840 0.661521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26343 0.02890 -0.01491 -0.24739 0.04374 R6 R7 R8 R9 R10 1 0.39482 0.00245 0.00501 -0.26664 -0.02878 R11 R12 R13 R14 R15 1 0.01136 0.23431 -0.04768 -0.00177 -0.00522 R16 A1 A2 A3 A4 1 -0.36309 -0.08416 0.00246 0.01740 -0.06467 A5 A6 A7 A8 A9 1 0.03783 0.02742 0.02248 0.02340 -0.01416 A10 A11 A12 A13 A14 1 -0.16126 0.09725 0.00314 -0.16936 -0.01725 A15 A16 A17 A18 A19 1 0.16324 0.07088 -0.00552 0.00204 0.05915 A20 A21 A22 A23 A24 1 -0.03770 -0.02285 -0.02241 0.01511 -0.00423 A25 A26 A27 A28 A29 1 0.16404 0.00540 -0.15747 -0.02080 0.16065 A30 D1 D2 D3 D4 1 -0.10207 0.06064 0.05331 -0.04948 -0.05681 D5 D6 D7 D8 D9 1 0.18079 0.00669 0.05560 0.18964 0.01555 D10 D11 D12 D13 D14 1 0.06445 0.06444 -0.01810 0.01320 0.04078 D15 D16 D17 D18 D19 1 -0.04176 -0.01046 0.05311 -0.02943 0.00187 D20 D21 D22 D23 D24 1 0.09571 0.10624 -0.06263 -0.05211 0.05236 D25 D26 D27 D28 D29 1 0.06289 -0.00198 -0.04703 -0.01475 -0.05980 D30 D31 D32 D33 D34 1 -0.09327 -0.10060 -0.07023 -0.04737 -0.06023 D35 D36 D37 D38 D39 1 0.03540 0.05827 0.04540 -0.01796 0.00490 D40 D41 D42 1 -0.00796 -0.17639 -0.18916 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03493 0.26343 -0.00230 -0.29393 2 R2 0.00254 0.02890 0.00164 -0.03627 3 R3 0.00281 -0.01491 -0.00691 -0.02824 4 R4 -0.04221 -0.24739 -0.01643 -0.02532 5 R5 -0.00009 0.04374 0.02383 -0.01069 6 R6 0.34801 0.39482 0.01139 -0.00588 7 R7 -0.00243 0.00245 -0.00080 -0.00352 8 R8 -0.00291 0.00501 -0.00556 0.00538 9 R9 -0.03741 -0.26664 -0.00678 0.01822 10 R10 -0.00187 -0.02878 0.01052 0.01986 11 R11 -0.00148 0.01136 0.03014 0.02234 12 R12 0.03231 0.23431 0.00603 0.02384 13 R13 -0.00009 -0.04768 -0.01952 0.02989 14 R14 0.00149 -0.00177 0.00913 0.03474 15 R15 0.00182 -0.00522 0.01595 0.03786 16 R16 -0.32503 -0.36309 0.00682 0.04621 17 A1 0.07832 -0.08416 0.04400 0.05020 18 A2 -0.01892 0.00246 0.00166 0.06014 19 A3 -0.21755 0.01740 -0.00803 0.06043 20 A4 -0.02288 -0.06467 -0.03366 0.06654 21 A5 0.00404 0.03783 -0.00130 0.08721 22 A6 0.01554 0.02742 -0.01766 0.09681 23 A7 -0.06641 0.02248 0.00094 0.10364 24 A8 -0.00161 0.02340 -0.01201 0.11703 25 A9 0.01466 -0.01416 -0.00198 0.13330 26 A10 -0.00667 -0.16126 -0.00067 0.13560 27 A11 -0.01667 0.09725 0.00077 0.15000 28 A12 0.01318 0.00314 0.00067 0.25292 29 A13 -0.08850 -0.16936 0.00363 0.31729 30 A14 0.08748 -0.01725 0.00069 0.31784 31 A15 -0.07378 0.16324 0.00143 0.33511 32 A16 -0.11690 0.07088 0.00176 0.33562 33 A17 -0.01873 -0.00552 -0.00095 0.35506 34 A18 0.20975 0.00204 -0.00005 0.38099 35 A19 0.02847 0.05915 -0.00025 0.38177 36 A20 -0.01833 -0.03770 0.00012 0.38491 37 A21 0.01484 -0.02285 -0.00030 0.38676 38 A22 0.00376 -0.02241 0.00035 0.39230 39 A23 -0.01073 0.01511 0.00124 0.40199 40 A24 -0.01221 -0.00423 0.00229 0.40569 41 A25 0.10151 0.16404 -0.00184 0.46840 42 A26 0.04655 0.00540 -0.00691 0.66152 43 A27 0.07976 -0.15747 0.000001000.00000 44 A28 0.00393 -0.02080 0.000001000.00000 45 A29 0.01687 0.16065 0.000001000.00000 46 A30 0.04494 -0.10207 0.000001000.00000 47 D1 0.18857 0.06064 0.000001000.00000 48 D2 0.20429 0.05331 0.000001000.00000 49 D3 -0.19577 -0.04948 0.000001000.00000 50 D4 -0.18005 -0.05681 0.000001000.00000 51 D5 0.05470 0.18079 0.000001000.00000 52 D6 0.00721 0.00669 0.000001000.00000 53 D7 0.11200 0.05560 0.000001000.00000 54 D8 0.03833 0.18964 0.000001000.00000 55 D9 -0.00915 0.01555 0.000001000.00000 56 D10 0.09563 0.06445 0.000001000.00000 57 D11 0.02876 0.06444 0.000001000.00000 58 D12 0.13723 -0.01810 0.000001000.00000 59 D13 -0.19382 0.01320 0.000001000.00000 60 D14 0.04202 0.04078 0.000001000.00000 61 D15 0.15049 -0.04176 0.000001000.00000 62 D16 -0.18056 -0.01046 0.000001000.00000 63 D17 0.03493 0.05311 0.000001000.00000 64 D18 0.14340 -0.02943 0.000001000.00000 65 D19 -0.18764 0.00187 0.000001000.00000 66 D20 0.02693 0.09571 0.000001000.00000 67 D21 -0.08846 0.10624 0.000001000.00000 68 D22 0.06224 -0.06263 0.000001000.00000 69 D23 -0.05315 -0.05211 0.000001000.00000 70 D24 0.27918 0.05236 0.000001000.00000 71 D25 0.16379 0.06289 0.000001000.00000 72 D26 -0.05265 -0.00198 0.000001000.00000 73 D27 -0.12860 -0.04703 0.000001000.00000 74 D28 0.05520 -0.01475 0.000001000.00000 75 D29 -0.02075 -0.05980 0.000001000.00000 76 D30 0.04231 -0.09327 0.000001000.00000 77 D31 0.05802 -0.10060 0.000001000.00000 78 D32 -0.03282 -0.07023 0.000001000.00000 79 D33 -0.03752 -0.04737 0.000001000.00000 80 D34 -0.04218 -0.06023 0.000001000.00000 81 D35 -0.09751 0.03540 0.000001000.00000 82 D36 -0.10221 0.05827 0.000001000.00000 83 D37 -0.10687 0.04540 0.000001000.00000 84 D38 0.15790 -0.01796 0.000001000.00000 85 D39 0.15320 0.00490 0.000001000.00000 86 D40 0.14854 -0.00796 0.000001000.00000 87 D41 -0.07473 -0.17639 0.000001000.00000 88 D42 0.03312 -0.18916 0.000001000.00000 RFO step: Lambda0=1.796301140D-05 Lambda=-6.79847310D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04056454 RMS(Int)= 0.00180601 Iteration 2 RMS(Cart)= 0.00151412 RMS(Int)= 0.00092859 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00092859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56837 0.00000 0.00000 0.00092 0.00087 2.56924 R2 2.04777 -0.00111 0.00000 -0.00245 -0.00245 2.04533 R3 2.05891 -0.00151 0.00000 -0.00563 -0.00563 2.05328 R4 2.60089 -0.00084 0.00000 0.00377 0.00403 2.60492 R5 2.03279 -0.00128 0.00000 0.00241 0.00241 2.03520 R6 4.75933 -0.00476 0.00000 -0.06214 -0.06216 4.69717 R7 2.02837 -0.00021 0.00000 -0.00002 -0.00002 2.02835 R8 2.02594 -0.00016 0.00000 -0.00007 -0.00007 2.02587 R9 2.59357 0.00097 0.00000 -0.00102 -0.00127 2.59230 R10 2.04740 -0.00097 0.00000 -0.00259 -0.00259 2.04481 R11 2.05709 -0.00149 0.00000 -0.00552 -0.00552 2.05156 R12 2.58358 -0.00259 0.00000 0.00004 0.00008 2.58366 R13 2.03277 -0.00120 0.00000 -0.00010 -0.00010 2.03267 R14 2.02856 -0.00022 0.00000 0.00000 0.00000 2.02857 R15 2.02638 -0.00015 0.00000 -0.00039 -0.00039 2.02599 R16 4.85633 0.00141 0.00000 -0.03844 -0.03841 4.81792 A1 2.28707 -0.01793 0.00000 -0.04037 -0.04085 2.24622 A2 2.19095 0.00245 0.00000 0.00960 0.00662 2.19757 A3 1.61528 0.02044 0.00000 0.05080 0.05421 1.66949 A4 2.16678 0.00176 0.00000 -0.00726 -0.00733 2.15945 A5 2.07808 -0.00384 0.00000 -0.00604 -0.00610 2.07198 A6 2.01762 0.00118 0.00000 0.00971 0.00971 2.02734 A7 1.49736 0.01018 0.00000 0.04178 0.04274 1.54010 A8 2.11188 -0.00165 0.00000 -0.00400 -0.00368 2.10820 A9 2.09473 0.00027 0.00000 -0.00041 -0.00074 2.09399 A10 1.75449 -0.00724 0.00000 -0.02963 -0.03002 1.72447 A11 1.71911 -0.00245 0.00000 -0.00320 -0.00358 1.71553 A12 2.03924 0.00117 0.00000 0.00164 0.00153 2.04077 A13 1.67459 0.00169 0.00000 0.00947 0.00862 1.68321 A14 1.45175 0.00397 0.00000 0.03100 0.03267 1.48442 A15 2.18919 -0.01581 0.00000 -0.07574 -0.07605 2.11314 A16 2.26218 -0.01684 0.00000 -0.03131 -0.03184 2.23034 A17 2.18446 0.00137 0.00000 0.00492 0.00243 2.18689 A18 1.62590 0.01987 0.00000 0.04845 0.05123 1.67713 A19 2.16150 0.00182 0.00000 0.00024 0.00040 2.16190 A20 2.07012 -0.00393 0.00000 -0.01081 -0.01094 2.05918 A21 2.02289 0.00136 0.00000 0.00786 0.00780 2.03068 A22 2.11014 -0.00111 0.00000 -0.00332 -0.00298 2.10715 A23 2.09319 0.00056 0.00000 0.00263 0.00238 2.09557 A24 2.04157 0.00092 0.00000 0.00076 0.00062 2.04219 A25 1.63044 0.00038 0.00000 0.01103 0.01056 1.64100 A26 1.43816 0.00247 0.00000 0.02930 0.03138 1.46955 A27 2.23366 -0.01580 0.00000 -0.08260 -0.08289 2.15077 A28 1.50414 0.00917 0.00000 0.03110 0.03177 1.53591 A29 1.73080 -0.00829 0.00000 -0.02480 -0.02515 1.70565 A30 1.73910 -0.00225 0.00000 -0.00679 -0.00705 1.73206 D1 3.07038 -0.00721 0.00000 -0.01119 -0.01115 3.05923 D2 0.15589 -0.00249 0.00000 0.00698 0.00675 0.16264 D3 -0.87483 0.01082 0.00000 0.04793 0.04888 -0.82596 D4 2.49386 0.01554 0.00000 0.06610 0.06677 2.56064 D5 -1.54021 0.00855 0.00000 0.03633 0.03634 -1.50387 D6 0.20088 0.00614 0.00000 0.02658 0.02670 0.22758 D7 3.04321 0.00555 0.00000 0.01608 0.01589 3.05910 D8 1.38138 0.00338 0.00000 0.01695 0.01706 1.39844 D9 3.12248 0.00097 0.00000 0.00721 0.00742 3.12990 D10 -0.31838 0.00038 0.00000 -0.00329 -0.00339 -0.32178 D11 -0.01809 -0.00188 0.00000 0.01131 0.01069 -0.00740 D12 -2.27452 0.01507 0.00000 0.04239 0.04129 -2.23322 D13 2.45490 -0.01438 0.00000 -0.04951 -0.04800 2.40690 D14 -2.12597 -0.00178 0.00000 0.00892 0.00851 -2.11746 D15 1.90079 0.01517 0.00000 0.03999 0.03911 1.93991 D16 0.34703 -0.01428 0.00000 -0.05191 -0.05018 0.29685 D17 2.07195 -0.00028 0.00000 0.01633 0.01584 2.08779 D18 -0.18448 0.01666 0.00000 0.04741 0.04645 -0.13803 D19 -1.73824 -0.01278 0.00000 -0.04449 -0.04284 -1.78109 D20 1.58969 -0.01111 0.00000 -0.04943 -0.04940 1.54029 D21 -1.28604 -0.00783 0.00000 -0.03820 -0.03834 -1.32437 D22 3.09164 -0.00536 0.00000 -0.00285 -0.00289 3.08876 D23 0.21591 -0.00208 0.00000 0.00837 0.00818 0.22409 D24 -0.88594 0.01092 0.00000 0.05613 0.05685 -0.82909 D25 2.52152 0.01420 0.00000 0.06736 0.06791 2.58943 D26 0.23166 0.00488 0.00000 0.01756 0.01769 0.24935 D27 3.07067 0.00645 0.00000 0.01800 0.01790 3.08856 D28 3.11393 0.00094 0.00000 0.00405 0.00421 3.11814 D29 -0.33025 0.00251 0.00000 0.00449 0.00441 -0.32583 D30 1.62356 -0.01168 0.00000 -0.06160 -0.06156 1.56200 D31 -1.29093 -0.00697 0.00000 -0.04343 -0.04366 -1.33459 D32 -0.01156 -0.00235 0.00000 0.00182 0.00134 -0.01021 D33 -2.11823 -0.00244 0.00000 0.00102 0.00056 -2.11767 D34 2.07810 -0.00039 0.00000 0.00925 0.00867 2.08677 D35 -2.29734 0.01589 0.00000 0.04503 0.04395 -2.25340 D36 1.87916 0.01580 0.00000 0.04423 0.04317 1.92233 D37 -0.20768 0.01785 0.00000 0.05246 0.05127 -0.15642 D38 2.46231 -0.01492 0.00000 -0.05716 -0.05518 2.40713 D39 0.35563 -0.01500 0.00000 -0.05796 -0.05596 0.29967 D40 -1.73122 -0.01295 0.00000 -0.04973 -0.04786 -1.77908 D41 -1.48580 0.00911 0.00000 0.02803 0.02818 -1.45763 D42 1.39647 0.00517 0.00000 0.01452 0.01469 1.41116 Item Value Threshold Converged? Maximum Force 0.020441 0.000450 NO RMS Force 0.008660 0.000300 NO Maximum Displacement 0.153316 0.001800 NO RMS Displacement 0.040712 0.001200 NO Predicted change in Energy=-2.179057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037659 -0.367126 0.116403 2 6 0 0.128340 0.276004 1.310818 3 6 0 1.311558 0.457967 1.994223 4 6 0 0.974614 -1.780993 3.019851 5 6 0 -0.216205 -2.057662 2.397599 6 6 0 -0.314670 -2.659970 1.174160 7 1 0 -0.848730 -0.615243 -0.452992 8 1 0 0.676469 -0.201397 -0.746757 9 1 0 -0.774705 0.466096 1.866033 10 1 0 2.255562 0.279107 1.515723 11 1 0 1.326127 1.039830 2.894500 12 1 0 1.127791 -1.269321 3.960914 13 1 0 1.800780 -2.476481 3.131031 14 1 0 -1.101344 -1.565619 2.760128 15 1 0 0.532143 -3.152877 0.735650 16 1 0 -1.278376 -2.891786 0.765575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359583 0.000000 3 C 2.414498 1.378462 0.000000 4 C 3.362575 2.805032 2.485635 0.000000 5 C 2.850652 2.597268 2.970717 1.371784 0.000000 6 C 2.549533 2.972352 3.610907 2.416904 1.367214 7 H 1.082340 2.204544 3.436202 4.091967 3.256767 8 H 1.086549 2.182195 2.889822 4.095283 3.758931 9 H 2.101285 1.076981 2.090213 3.072591 2.638909 10 H 2.700890 2.137070 1.073357 2.854337 3.513948 11 H 3.370088 2.127480 1.072043 2.845402 3.495734 12 H 4.096658 3.226443 2.623960 1.082068 2.207206 13 H 4.079946 3.699514 3.184754 1.085641 2.186678 14 H 3.118171 2.646544 3.240926 2.103198 1.075641 15 H 2.896272 3.500157 3.902523 2.701003 2.126404 16 H 2.920151 3.508708 4.408875 3.375142 2.118366 6 7 8 9 10 6 C 0.000000 7 H 2.667162 0.000000 8 H 3.273661 1.607420 0.000000 9 H 3.234596 2.559815 3.062372 0.000000 10 H 3.919303 3.783165 2.800578 3.056174 0.000000 11 H 4.397761 4.321455 3.901468 2.408403 1.828544 12 H 3.432287 4.880268 4.848331 3.319591 3.106196 13 H 2.887584 4.830045 4.634363 4.110000 3.226347 14 H 2.081286 3.360233 4.161725 2.243649 4.027452 15 H 1.073471 3.123983 3.305994 4.010310 3.918827 16 H 1.072106 2.617660 3.653321 3.569322 4.806871 11 12 13 14 15 11 H 0.000000 12 H 2.551226 0.000000 13 H 3.556078 1.612097 0.000000 14 H 3.563570 2.549259 3.064239 0.000000 15 H 4.782242 3.782182 2.793707 3.047323 0.000000 16 H 5.174298 4.316506 3.905005 2.401729 1.829493 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 1.012614 1.358856 -0.201613 2 6 0 1.274093 0.192566 0.446356 3 6 0 1.488811 -1.008210 -0.195663 4 6 0 -0.972457 -1.355252 -0.205929 5 6 0 -1.295185 -0.187612 0.437695 6 6 0 -1.511642 1.000739 -0.202807 7 1 0 0.764815 2.325288 0.217988 8 1 0 1.558948 1.749812 -1.055581 9 1 0 1.095223 0.138527 1.507004 10 1 0 1.663878 -1.041748 -1.254116 11 1 0 1.764975 -1.876092 0.369837 12 1 0 -0.744611 -2.315647 0.237466 13 1 0 -1.479077 -1.749769 -1.081321 14 1 0 -1.131702 -0.134803 1.499528 15 1 0 -1.661334 1.031907 -1.265333 16 1 0 -1.808525 1.866003 0.356291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4880432 3.2672980 2.1675290 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 222.9325277544 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) = -231.526262961 A.U. after 13 cycles Convg = 0.3917D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023731924 0.000899643 -0.053063577 2 6 0.003387457 0.012860956 -0.006224394 3 6 -0.003075334 -0.016619524 0.000027108 4 6 0.031568255 0.007999265 0.045831739 5 6 -0.002556053 -0.011295851 -0.000051592 6 6 0.006691592 0.004496903 0.005984991 7 1 -0.019133939 0.008239360 0.028294100 8 1 0.033699079 -0.013376410 0.024288670 9 1 0.000809085 -0.001742973 -0.001548262 10 1 -0.000403819 0.000575205 -0.000615794 11 1 0.000884609 -0.003401274 0.002063971 12 1 -0.032542613 0.009206460 -0.000869647 13 1 0.003157321 -0.000953039 -0.041374648 14 1 0.000536647 -0.001511657 0.001617130 15 1 -0.000055916 0.000568048 -0.000400148 16 1 0.000765554 0.004054887 -0.003959647 ------------------------------------------------------------------- Cartesian Forces: Max 0.053063577 RMS 0.016674185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018282728 RMS 0.007645643 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.29164 -0.03504 -0.02614 -0.02281 -0.00783 Eigenvalues --- -0.00583 -0.00279 0.00551 0.01790 0.01986 Eigenvalues --- 0.02237 0.02381 0.02997 0.03457 0.03745 Eigenvalues --- 0.04624 0.05057 0.06009 0.06039 0.06767 Eigenvalues --- 0.08678 0.09683 0.10274 0.11603 0.13217 Eigenvalues --- 0.13424 0.14829 0.25246 0.31719 0.31774 Eigenvalues --- 0.33472 0.33548 0.35493 0.38098 0.38176 Eigenvalues --- 0.38503 0.38676 0.39282 0.40164 0.40542 Eigenvalues --- 0.46817 0.658161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26246 0.02872 -0.01470 -0.25136 0.04245 R6 R7 R8 R9 R10 1 0.40662 0.00248 0.00504 -0.26414 -0.02870 R11 R12 R13 R14 R15 1 0.01195 0.23666 -0.04744 -0.00181 -0.00518 R16 A1 A2 A3 A4 1 -0.36783 -0.08372 0.00134 0.01857 -0.06542 A5 A6 A7 A8 A9 1 0.03959 0.02674 0.02026 0.02507 -0.01536 A10 A11 A12 A13 A14 1 -0.15792 0.09517 0.00335 -0.17020 -0.02819 A15 A16 A17 A18 A19 1 0.16366 0.07558 -0.00704 -0.00551 0.06375 A20 A21 A22 A23 A24 1 -0.03888 -0.02566 -0.02255 0.01572 -0.00435 A25 A26 A27 A28 A29 1 0.16453 0.01048 -0.14192 -0.02582 0.16215 A30 D1 D2 D3 D4 1 -0.09901 0.05864 0.04968 -0.05802 -0.06698 D5 D6 D7 D8 D9 1 0.17421 0.00386 0.05335 0.18504 0.01469 D10 D11 D12 D13 D14 1 0.06418 0.05807 -0.01970 0.01066 0.03836 D15 D16 D17 D18 D19 1 -0.03941 -0.00905 0.05022 -0.02755 0.00281 D20 D21 D22 D23 D24 1 0.10064 0.10902 -0.05948 -0.05110 0.05160 D25 D26 D27 D28 D29 1 0.05999 -0.00354 -0.04732 -0.01402 -0.05779 D30 D31 D32 D33 D34 1 -0.08513 -0.09409 -0.06533 -0.04551 -0.05907 D35 D36 D37 D38 D39 1 0.03089 0.05071 0.03715 -0.00778 0.01204 D40 D41 D42 1 -0.00152 -0.17592 -0.18640 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03354 0.26246 -0.00573 -0.29164 2 R2 0.00248 0.02872 -0.00393 -0.03504 3 R3 0.00264 -0.01470 0.00145 -0.02614 4 R4 -0.04476 -0.25136 -0.01122 -0.02281 5 R5 0.00000 0.04245 0.02020 -0.00783 6 R6 0.35114 0.40662 0.01761 -0.00583 7 R7 -0.00247 0.00248 0.00704 -0.00279 8 R8 -0.00296 0.00504 -0.00606 0.00551 9 R9 -0.03496 -0.26414 -0.00756 0.01790 10 R10 -0.00199 -0.02870 0.00912 0.01986 11 R11 -0.00170 0.01195 0.02705 0.02237 12 R12 0.03344 0.23666 0.00715 0.02381 13 R13 -0.00010 -0.04744 -0.01741 0.02997 14 R14 0.00149 -0.00181 0.00763 0.03457 15 R15 0.00180 -0.00518 0.01411 0.03745 16 R16 -0.33107 -0.36783 0.00325 0.04624 17 A1 0.07291 -0.08372 -0.03630 0.05057 18 A2 -0.00164 0.00134 0.00193 0.06009 19 A3 -0.22482 0.01857 -0.00649 0.06039 20 A4 -0.02417 -0.06542 -0.03075 0.06767 21 A5 0.00401 0.03959 -0.00368 0.08678 22 A6 0.01613 0.02674 -0.01394 0.09683 23 A7 -0.06437 0.02026 0.00072 0.10274 24 A8 -0.00170 0.02507 -0.01045 0.11603 25 A9 0.01581 -0.01536 -0.00026 0.13217 26 A10 -0.00920 -0.15792 -0.00052 0.13424 27 A11 -0.01701 0.09517 0.00136 0.14829 28 A12 0.01335 0.00335 0.00047 0.25246 29 A13 -0.09051 -0.17020 0.00256 0.31719 30 A14 0.08745 -0.02819 0.00066 0.31774 31 A15 -0.07877 0.16366 0.00134 0.33472 32 A16 -0.11747 0.07558 0.00063 0.33548 33 A17 -0.03608 -0.00704 -0.00079 0.35493 34 A18 0.22781 -0.00551 -0.00004 0.38098 35 A19 0.02620 0.06375 -0.00023 0.38176 36 A20 -0.01786 -0.03888 -0.00008 0.38503 37 A21 0.01809 -0.02566 -0.00022 0.38676 38 A22 0.00232 -0.02255 -0.00006 0.39282 39 A23 -0.00980 0.01572 0.00103 0.40164 40 A24 -0.01171 -0.00435 0.00159 0.40542 41 A25 0.10452 0.16453 -0.00103 0.46817 42 A26 0.05219 0.01048 -0.00509 0.65816 43 A27 0.07697 -0.14192 0.000001000.00000 44 A28 0.00344 -0.02582 0.000001000.00000 45 A29 0.01857 0.16215 0.000001000.00000 46 A30 0.04385 -0.09901 0.000001000.00000 47 D1 0.18881 0.05864 0.000001000.00000 48 D2 0.20624 0.04968 0.000001000.00000 49 D3 -0.19579 -0.05802 0.000001000.00000 50 D4 -0.17835 -0.06698 0.000001000.00000 51 D5 0.05867 0.17421 0.000001000.00000 52 D6 0.00929 0.00386 0.000001000.00000 53 D7 0.11469 0.05335 0.000001000.00000 54 D8 0.04026 0.18504 0.000001000.00000 55 D9 -0.00912 0.01469 0.000001000.00000 56 D10 0.09629 0.06418 0.000001000.00000 57 D11 0.02565 0.05807 0.000001000.00000 58 D12 0.13523 -0.01970 0.000001000.00000 59 D13 -0.18661 0.01066 0.000001000.00000 60 D14 0.03834 0.03836 0.000001000.00000 61 D15 0.14792 -0.03941 0.000001000.00000 62 D16 -0.17393 -0.00905 0.000001000.00000 63 D17 0.03113 0.05022 0.000001000.00000 64 D18 0.14071 -0.02755 0.000001000.00000 65 D19 -0.18114 0.00281 0.000001000.00000 66 D20 0.02921 0.10064 0.000001000.00000 67 D21 -0.08717 0.10902 0.000001000.00000 68 D22 0.05899 -0.05948 0.000001000.00000 69 D23 -0.05740 -0.05110 0.000001000.00000 70 D24 0.28285 0.05160 0.000001000.00000 71 D25 0.16646 0.05999 0.000001000.00000 72 D26 -0.05394 -0.00354 0.000001000.00000 73 D27 -0.12986 -0.04732 0.000001000.00000 74 D28 0.05546 -0.01402 0.000001000.00000 75 D29 -0.02045 -0.05779 0.000001000.00000 76 D30 0.03768 -0.08513 0.000001000.00000 77 D31 0.05512 -0.09409 0.000001000.00000 78 D32 -0.02894 -0.06533 0.000001000.00000 79 D33 -0.03250 -0.04551 0.000001000.00000 80 D34 -0.03593 -0.05907 0.000001000.00000 81 D35 -0.09497 0.03089 0.000001000.00000 82 D36 -0.09853 0.05071 0.000001000.00000 83 D37 -0.10196 0.03715 0.000001000.00000 84 D38 0.14548 -0.00778 0.000001000.00000 85 D39 0.14193 0.01204 0.000001000.00000 86 D40 0.13849 -0.00152 0.000001000.00000 87 D41 -0.07772 -0.17592 0.000001000.00000 88 D42 0.03169 -0.18640 0.000001000.00000 RFO step: Lambda0=1.127179483D-04 Lambda=-5.89825656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.04112192 RMS(Int)= 0.00177882 Iteration 2 RMS(Cart)= 0.00151985 RMS(Int)= 0.00087121 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00087121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56924 -0.00059 0.00000 0.00108 0.00103 2.57027 R2 2.04533 -0.00110 0.00000 -0.00175 -0.00175 2.04357 R3 2.05328 -0.00152 0.00000 -0.00544 -0.00544 2.04784 R4 2.60492 -0.00033 0.00000 -0.00285 -0.00271 2.60221 R5 2.03520 -0.00178 0.00000 -0.00018 -0.00018 2.03502 R6 4.69717 -0.00826 0.00000 -0.06098 -0.06108 4.63609 R7 2.02835 -0.00018 0.00000 0.00030 0.00030 2.02865 R8 2.02587 -0.00010 0.00000 -0.00017 -0.00017 2.02570 R9 2.59230 0.00247 0.00000 -0.00102 -0.00118 2.59111 R10 2.04481 -0.00101 0.00000 -0.00366 -0.00366 2.04115 R11 2.05156 -0.00122 0.00000 -0.00361 -0.00361 2.04795 R12 2.58366 -0.00235 0.00000 0.00735 0.00741 2.59107 R13 2.03267 -0.00059 0.00000 0.00214 0.00214 2.03481 R14 2.02857 -0.00014 0.00000 0.00000 0.00000 2.02856 R15 2.02599 -0.00006 0.00000 -0.00010 -0.00010 2.02588 R16 4.81792 -0.00129 0.00000 -0.06360 -0.06351 4.75441 A1 2.24622 -0.01408 0.00000 -0.02799 -0.02879 2.21743 A2 2.19757 0.00066 0.00000 0.00178 -0.00161 2.19596 A3 1.66949 0.01828 0.00000 0.05005 0.05359 1.72308 A4 2.15945 0.00196 0.00000 0.00383 0.00368 2.16313 A5 2.07198 -0.00345 0.00000 -0.00947 -0.00945 2.06254 A6 2.02734 0.00070 0.00000 0.00346 0.00356 2.03090 A7 1.54010 0.00941 0.00000 0.03620 0.03672 1.57682 A8 2.10820 -0.00140 0.00000 -0.00282 -0.00253 2.10567 A9 2.09399 0.00032 0.00000 0.00029 -0.00003 2.09396 A10 1.72447 -0.00640 0.00000 -0.03040 -0.03068 1.69379 A11 1.71553 -0.00211 0.00000 0.00220 0.00201 1.71754 A12 2.04077 0.00076 0.00000 -0.00002 -0.00008 2.04069 A13 1.68321 0.00162 0.00000 0.01030 0.00975 1.69296 A14 1.48442 0.00527 0.00000 0.03223 0.03350 1.51792 A15 2.11314 -0.01516 0.00000 -0.06827 -0.06859 2.04455 A16 2.23034 -0.01391 0.00000 -0.03214 -0.03262 2.19772 A17 2.18689 0.00012 0.00000 -0.00251 -0.00422 2.18267 A18 1.67713 0.01783 0.00000 0.05025 0.05234 1.72948 A19 2.16190 0.00134 0.00000 -0.00725 -0.00701 2.15488 A20 2.05918 -0.00293 0.00000 -0.00229 -0.00246 2.05672 A21 2.03068 0.00094 0.00000 0.00601 0.00586 2.03655 A22 2.10715 -0.00056 0.00000 -0.00164 -0.00132 2.10584 A23 2.09557 0.00029 0.00000 0.00013 -0.00009 2.09548 A24 2.04219 0.00057 0.00000 0.00047 0.00033 2.04252 A25 1.64100 0.00041 0.00000 0.01420 0.01332 1.65432 A26 1.46955 0.00420 0.00000 0.03986 0.04169 1.51124 A27 2.15077 -0.01526 0.00000 -0.09604 -0.09645 2.05432 A28 1.53591 0.00810 0.00000 0.03381 0.03438 1.57028 A29 1.70565 -0.00750 0.00000 -0.02327 -0.02352 1.68214 A30 1.73206 -0.00176 0.00000 -0.00754 -0.00780 1.72425 D1 3.05923 -0.00542 0.00000 0.00210 0.00208 3.06130 D2 0.16264 -0.00157 0.00000 0.01247 0.01230 0.17494 D3 -0.82596 0.01106 0.00000 0.06767 0.06831 -0.75764 D4 2.56064 0.01492 0.00000 0.07804 0.07853 2.63917 D5 -1.50387 0.00754 0.00000 0.03645 0.03656 -1.46731 D6 0.22758 0.00561 0.00000 0.02250 0.02259 0.25017 D7 3.05910 0.00451 0.00000 0.01295 0.01285 3.07194 D8 1.39844 0.00323 0.00000 0.02466 0.02483 1.42327 D9 3.12990 0.00130 0.00000 0.01070 0.01086 3.14076 D10 -0.32178 0.00020 0.00000 0.00115 0.00112 -0.32066 D11 -0.00740 -0.00135 0.00000 0.00446 0.00398 -0.00342 D12 -2.23322 0.01229 0.00000 0.03460 0.03364 -2.19958 D13 2.40690 -0.01234 0.00000 -0.04633 -0.04536 2.36155 D14 -2.11746 -0.00109 0.00000 0.00318 0.00297 -2.11449 D15 1.93991 0.01256 0.00000 0.03332 0.03263 1.97254 D16 0.29685 -0.01208 0.00000 -0.04762 -0.04637 0.25048 D17 2.08779 0.00029 0.00000 0.01031 0.01007 2.09786 D18 -0.13803 0.01393 0.00000 0.04045 0.03973 -0.09830 D19 -1.78109 -0.01071 0.00000 -0.04048 -0.03927 -1.82036 D20 1.54029 -0.01036 0.00000 -0.05164 -0.05146 1.48883 D21 -1.32437 -0.00768 0.00000 -0.03741 -0.03734 -1.36172 D22 3.08876 -0.00375 0.00000 -0.00585 -0.00595 3.08281 D23 0.22409 -0.00107 0.00000 0.00839 0.00817 0.23226 D24 -0.82909 0.01065 0.00000 0.04227 0.04259 -0.78650 D25 2.58943 0.01333 0.00000 0.05651 0.05670 2.64614 D26 0.24935 0.00431 0.00000 0.02108 0.02116 0.27051 D27 3.08856 0.00556 0.00000 0.01719 0.01708 3.10564 D28 3.11814 0.00111 0.00000 0.00589 0.00601 3.12415 D29 -0.32583 0.00236 0.00000 0.00200 0.00193 -0.32390 D30 1.56200 -0.01097 0.00000 -0.05999 -0.05985 1.50215 D31 -1.33459 -0.00712 0.00000 -0.04962 -0.04963 -1.38422 D32 -0.01021 -0.00105 0.00000 0.01384 0.01336 0.00314 D33 -2.11767 -0.00129 0.00000 0.01179 0.01134 -2.10633 D34 2.08677 0.00051 0.00000 0.01924 0.01866 2.10543 D35 -2.25340 0.01310 0.00000 0.04267 0.04138 -2.21202 D36 1.92233 0.01286 0.00000 0.04062 0.03937 1.96170 D37 -0.15642 0.01466 0.00000 0.04808 0.04668 -0.10973 D38 2.40713 -0.01256 0.00000 -0.04969 -0.04755 2.35958 D39 0.29967 -0.01280 0.00000 -0.05174 -0.04956 0.25011 D40 -1.77908 -0.01100 0.00000 -0.04429 -0.04225 -1.82132 D41 -1.45763 0.00825 0.00000 0.02813 0.02812 -1.42950 D42 1.41116 0.00505 0.00000 0.01294 0.01298 1.42414 Item Value Threshold Converged? Maximum Force 0.018283 0.000450 NO RMS Force 0.007646 0.000300 NO Maximum Displacement 0.183831 0.001800 NO RMS Displacement 0.041196 0.001200 NO Predicted change in Energy=-1.900745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019436 -0.373482 0.115142 2 6 0 0.124451 0.289222 1.298249 3 6 0 1.302208 0.432624 1.997203 4 6 0 0.976153 -1.769813 3.027594 5 6 0 -0.213479 -2.066910 2.413929 6 6 0 -0.300922 -2.635366 1.169248 7 1 0 -0.886155 -0.575656 -0.440271 8 1 0 0.709461 -0.298677 -0.717093 9 1 0 -0.780770 0.519245 1.834295 10 1 0 2.245165 0.221039 1.529767 11 1 0 1.325544 1.022396 2.892027 12 1 0 1.091195 -1.276853 3.981762 13 1 0 1.836082 -2.427984 3.070098 14 1 0 -1.106801 -1.604619 2.798257 15 1 0 0.555443 -3.099557 0.718138 16 1 0 -1.259998 -2.875082 0.754512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360127 0.000000 3 C 2.416084 1.377030 0.000000 4 C 3.368593 2.820577 2.453313 0.000000 5 C 2.864676 2.628744 2.952734 1.371159 0.000000 6 C 2.515926 2.958174 3.559227 2.415275 1.371137 7 H 1.081413 2.189016 3.427366 4.113427 3.289800 8 H 1.083672 2.179327 2.872899 4.032127 3.712380 9 H 2.095896 1.076885 2.091133 3.122583 2.710349 10 H 2.703421 2.134404 1.073515 2.795957 3.472951 11 H 3.371273 2.126099 1.071954 2.817247 3.484391 12 H 4.112846 3.253986 2.627796 1.080130 2.187343 13 H 4.031494 3.667742 3.101484 1.083731 2.182116 14 H 3.159623 2.711575 3.255053 2.102042 1.076776 15 H 2.842955 3.464982 3.830139 2.697926 2.129156 16 H 2.881622 3.496450 4.364641 3.374743 2.121793 6 7 8 9 10 6 C 0.000000 7 H 2.678703 0.000000 8 H 3.168481 1.642966 0.000000 9 H 3.259465 2.526572 3.065838 0.000000 10 H 3.843382 3.784301 2.770717 3.055806 0.000000 11 H 4.358047 4.306923 3.892369 2.410086 1.828559 12 H 3.419618 4.894483 4.814747 3.367764 3.096387 13 H 2.867582 4.812938 4.488434 4.130530 3.091487 14 H 2.089390 3.405218 4.166771 2.355062 4.022161 15 H 1.073469 3.128928 3.150958 4.015844 3.813170 16 H 1.072052 2.618134 3.561215 3.594029 4.740586 11 12 13 14 15 11 H 0.000000 12 H 2.555188 0.000000 13 H 3.492488 1.646538 0.000000 14 H 3.581382 2.517797 3.067961 0.000000 15 H 4.723277 3.776311 2.760935 3.053652 0.000000 16 H 5.142405 4.300882 3.891984 2.411315 1.829627 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 1.056687 1.328821 -0.193719 2 6 0 1.297414 0.151370 0.443153 3 6 0 1.420181 -1.059753 -0.200525 4 6 0 -1.018813 -1.324420 -0.199335 5 6 0 -1.314169 -0.148507 0.441033 6 6 0 -1.444055 1.053115 -0.206463 7 1 0 0.883261 2.293334 0.263548 8 1 0 1.531299 1.663590 -1.108606 9 1 0 1.162240 0.113898 1.510863 10 1 0 1.556786 -1.102623 -1.264449 11 1 0 1.673568 -1.939423 0.357203 12 1 0 -0.857335 -2.281178 0.275239 13 1 0 -1.479624 -1.665114 -1.119146 14 1 0 -1.182102 -0.110544 1.509004 15 1 0 -1.562718 1.090295 -1.272705 16 1 0 -1.708844 1.934005 0.344186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4711230 3.3053547 2.1854973 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 223.2653493708 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) = -231.544925526 A.U. after 13 cycles Convg = 0.4168D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020838495 -0.002834786 -0.044916898 2 6 0.002440483 0.011378175 -0.006023375 3 6 -0.001746730 -0.017504787 0.001677235 4 6 0.027304277 0.010081644 0.039997534 5 6 -0.001912323 -0.011354815 -0.004585240 6 6 0.005037607 0.007720567 0.006497378 7 1 -0.014498568 0.008929299 0.023344396 8 1 0.026724029 -0.012823130 0.022578720 9 1 0.000468158 -0.001178049 -0.001097570 10 1 -0.000189285 0.000986955 -0.000487620 11 1 0.000923397 -0.002894563 0.001838269 12 1 -0.026656167 0.005811011 -0.000356786 13 1 0.001474609 0.002013615 -0.035809176 14 1 0.000921600 -0.001834582 0.000980687 15 1 -0.000131030 0.000318064 -0.000250246 16 1 0.000678437 0.003185383 -0.003387308 ------------------------------------------------------------------- Cartesian Forces: Max 0.044916898 RMS 0.014413503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016195323 RMS 0.006685766 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 --- -0.29032 -0.03328 -0.02528 -0.02146 -0.00720 Eigenvalues --- -0.00348 0.00043 0.00600 0.01768 0.01936 Eigenvalues --- 0.02207 0.02366 0.02980 0.03450 0.03751 Eigenvalues --- 0.04608 0.05024 0.06006 0.06046 0.06869 Eigenvalues --- 0.08614 0.09698 0.10204 0.11468 0.13055 Eigenvalues --- 0.13305 0.14569 0.25325 0.31717 0.31765 Eigenvalues --- 0.33430 0.33530 0.35486 0.38098 0.38176 Eigenvalues --- 0.38506 0.38676 0.39306 0.40129 0.40516 Eigenvalues --- 0.46782 0.654571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26212 0.02833 -0.01420 -0.25307 0.04260 R6 R7 R8 R9 R10 1 0.41773 0.00242 0.00513 -0.26165 -0.02807 R11 R12 R13 R14 R15 1 0.01187 0.23611 -0.04819 -0.00183 -0.00521 R16 A1 A2 A3 A4 1 -0.36927 -0.08666 0.00502 0.01911 -0.07008 A5 A6 A7 A8 A9 1 0.04309 0.02771 0.01785 0.02641 -0.01677 A10 A11 A12 A13 A14 1 -0.15381 0.09260 0.00402 -0.17079 -0.03829 A15 A16 A17 A18 A19 1 0.16230 0.08247 -0.00840 -0.01331 0.06889 A20 A21 A22 A23 A24 1 -0.04156 -0.02749 -0.02414 0.01778 -0.00453 A25 A26 A27 A28 A29 1 0.16487 0.01179 -0.12514 -0.03225 0.16382 A30 D1 D2 D3 D4 1 -0.09532 0.05338 0.04505 -0.07065 -0.07898 D5 D6 D7 D8 D9 1 0.16837 0.00219 0.05235 0.17896 0.01278 D10 D11 D12 D13 D14 1 0.06293 0.05394 -0.02085 0.00967 0.03709 D15 D16 D17 D18 D19 1 -0.03769 -0.00718 0.04870 -0.02608 0.00444 D20 D21 D22 D23 D24 1 0.10473 0.11099 -0.05558 -0.04932 0.05292 D25 D26 D27 D28 D29 1 0.05917 -0.00543 -0.04747 -0.01403 -0.05606 D30 D31 D32 D33 D34 1 -0.07923 -0.08756 -0.06275 -0.04507 -0.05908 D35 D36 D37 D38 D39 1 0.02543 0.04312 0.02911 -0.00052 0.01716 D40 D41 D42 1 0.00315 -0.17516 -0.18375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03281 0.26212 -0.00785 -0.29032 2 R2 0.00243 0.02833 0.00650 -0.03328 3 R3 0.00244 -0.01420 -0.01122 -0.02528 4 R4 -0.04703 -0.25307 -0.00413 -0.02146 5 R5 0.00000 0.04260 -0.00860 -0.00720 6 R6 0.35268 0.41773 0.01225 -0.00348 7 R7 -0.00250 0.00242 0.01717 0.00043 8 R8 -0.00302 0.00513 -0.00892 0.00600 9 R9 -0.03298 -0.26165 -0.00699 0.01768 10 R10 -0.00215 -0.02807 0.01515 0.01936 11 R11 -0.00185 0.01187 0.02407 0.02207 12 R12 0.03393 0.23611 0.00105 0.02366 13 R13 -0.00001 -0.04819 -0.01425 0.02980 14 R14 0.00148 -0.00183 0.00550 0.03450 15 R15 0.00179 -0.00521 0.01243 0.03751 16 R16 -0.33702 -0.36927 0.00381 0.04608 17 A1 0.06725 -0.08666 -0.02899 0.05024 18 A2 0.01532 0.00502 0.00038 0.06006 19 A3 -0.22879 0.01911 -0.00576 0.06046 20 A4 -0.02492 -0.07008 -0.02712 0.06869 21 A5 0.00368 0.04309 -0.00007 0.08614 22 A6 0.01673 0.02771 -0.01122 0.09698 23 A7 -0.06230 0.01785 0.00205 0.10204 24 A8 -0.00211 0.02641 -0.00807 0.11468 25 A9 0.01722 -0.01677 -0.00029 0.13055 26 A10 -0.01218 -0.15381 -0.00003 0.13305 27 A11 -0.01672 0.09260 0.00111 0.14569 28 A12 0.01342 0.00402 0.00063 0.25325 29 A13 -0.09200 -0.17079 0.00152 0.31717 30 A14 0.08655 -0.03829 0.00064 0.31765 31 A15 -0.08370 0.16230 0.00067 0.33430 32 A16 -0.11807 0.08247 0.00018 0.33530 33 A17 -0.05049 -0.00840 -0.00090 0.35486 34 A18 0.24297 -0.01331 -0.00001 0.38098 35 A19 0.02388 0.06889 -0.00025 0.38176 36 A20 -0.01711 -0.04156 0.00009 0.38506 37 A21 0.02141 -0.02749 -0.00021 0.38676 38 A22 0.00086 -0.02414 0.00033 0.39306 39 A23 -0.00893 0.01778 0.00025 0.40129 40 A24 -0.01138 -0.00453 0.00124 0.40516 41 A25 0.10824 0.16487 -0.00052 0.46782 42 A26 0.05918 0.01179 -0.00386 0.65457 43 A27 0.07356 -0.12514 0.000001000.00000 44 A28 0.00243 -0.03225 0.000001000.00000 45 A29 0.02102 0.16382 0.000001000.00000 46 A30 0.04244 -0.09532 0.000001000.00000 47 D1 0.19189 0.05338 0.000001000.00000 48 D2 0.21044 0.04505 0.000001000.00000 49 D3 -0.19291 -0.07065 0.000001000.00000 50 D4 -0.17436 -0.07898 0.000001000.00000 51 D5 0.06304 0.16837 0.000001000.00000 52 D6 0.01127 0.00219 0.000001000.00000 53 D7 0.11712 0.05235 0.000001000.00000 54 D8 0.04319 0.17896 0.000001000.00000 55 D9 -0.00858 0.01278 0.000001000.00000 56 D10 0.09727 0.06293 0.000001000.00000 57 D11 0.02255 0.05394 0.000001000.00000 58 D12 0.13388 -0.02085 0.000001000.00000 59 D13 -0.18135 0.00967 0.000001000.00000 60 D14 0.03487 0.03709 0.000001000.00000 61 D15 0.14621 -0.03769 0.000001000.00000 62 D16 -0.16902 -0.00718 0.000001000.00000 63 D17 0.02757 0.04870 0.000001000.00000 64 D18 0.13890 -0.02608 0.000001000.00000 65 D19 -0.17633 0.00444 0.000001000.00000 66 D20 0.03128 0.10473 0.000001000.00000 67 D21 -0.08616 0.11099 0.000001000.00000 68 D22 0.05542 -0.05558 0.000001000.00000 69 D23 -0.06202 -0.04932 0.000001000.00000 70 D24 0.28419 0.05292 0.000001000.00000 71 D25 0.16675 0.05917 0.000001000.00000 72 D26 -0.05508 -0.00543 0.000001000.00000 73 D27 -0.13083 -0.04747 0.000001000.00000 74 D28 0.05517 -0.01403 0.000001000.00000 75 D29 -0.02057 -0.05606 0.000001000.00000 76 D30 0.03096 -0.07923 0.000001000.00000 77 D31 0.04951 -0.08756 0.000001000.00000 78 D32 -0.02354 -0.06275 0.000001000.00000 79 D33 -0.02612 -0.04507 0.000001000.00000 80 D34 -0.02834 -0.05908 0.000001000.00000 81 D35 -0.09330 0.02543 0.000001000.00000 82 D36 -0.09588 0.04312 0.000001000.00000 83 D37 -0.09810 0.02911 0.000001000.00000 84 D38 0.13320 -0.00052 0.000001000.00000 85 D39 0.13062 0.01716 0.000001000.00000 86 D40 0.12840 0.00315 0.000001000.00000 87 D41 -0.08108 -0.17516 0.000001000.00000 88 D42 0.02917 -0.18375 0.000001000.00000 RFO step: Lambda0=2.118479880D-04 Lambda=-5.18164769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.04175455 RMS(Int)= 0.00167749 Iteration 2 RMS(Cart)= 0.00150724 RMS(Int)= 0.00069419 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00069419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57027 -0.00029 0.00000 0.00748 0.00765 2.57792 R2 2.04357 -0.00152 0.00000 -0.00395 -0.00395 2.03962 R3 2.04784 -0.00121 0.00000 -0.00327 -0.00327 2.04457 R4 2.60221 0.00139 0.00000 0.00819 0.00847 2.61068 R5 2.03502 -0.00119 0.00000 0.00602 0.00602 2.04104 R6 4.63609 -0.01004 0.00000 -0.08682 -0.08665 4.54944 R7 2.02865 -0.00015 0.00000 -0.00012 -0.00012 2.02853 R8 2.02570 -0.00004 0.00000 0.00067 0.00067 2.02637 R9 2.59111 0.00346 0.00000 -0.00098 -0.00123 2.58988 R10 2.04115 -0.00050 0.00000 -0.00110 -0.00110 2.04005 R11 2.04795 -0.00146 0.00000 -0.00436 -0.00436 2.04360 R12 2.59107 -0.00457 0.00000 -0.00731 -0.00751 2.58357 R13 2.03481 -0.00120 0.00000 -0.00470 -0.00470 2.03011 R14 2.02856 -0.00014 0.00000 0.00046 0.00046 2.02902 R15 2.02588 -0.00001 0.00000 -0.00063 -0.00063 2.02525 R16 4.75441 -0.00384 0.00000 -0.06067 -0.06084 4.69357 A1 2.21743 -0.01130 0.00000 -0.02863 -0.02941 2.18802 A2 2.19596 -0.00076 0.00000 -0.01209 -0.01332 2.18264 A3 1.72308 0.01620 0.00000 0.04530 0.04716 1.77024 A4 2.16313 0.00088 0.00000 -0.02901 -0.02915 2.13398 A5 2.06254 -0.00255 0.00000 0.00954 0.00946 2.07200 A6 2.03090 0.00095 0.00000 0.01309 0.01294 2.04384 A7 1.57682 0.00825 0.00000 0.04984 0.05102 1.62784 A8 2.10567 -0.00081 0.00000 -0.00221 -0.00190 2.10377 A9 2.09396 0.00002 0.00000 -0.00308 -0.00352 2.09044 A10 1.69379 -0.00565 0.00000 -0.03571 -0.03593 1.65786 A11 1.71754 -0.00161 0.00000 0.00020 -0.00052 1.71702 A12 2.04069 0.00042 0.00000 0.00052 0.00040 2.04109 A13 1.69296 0.00171 0.00000 0.00573 0.00475 1.69770 A14 1.51792 0.00574 0.00000 0.03711 0.03782 1.55574 A15 2.04455 -0.01442 0.00000 -0.08593 -0.08667 1.95788 A16 2.19772 -0.01060 0.00000 -0.00901 -0.00967 2.18805 A17 2.18267 -0.00098 0.00000 -0.00685 -0.00969 2.17298 A18 1.72948 0.01538 0.00000 0.04621 0.04840 1.77788 A19 2.15488 0.00129 0.00000 0.01058 0.01085 2.16573 A20 2.05672 -0.00247 0.00000 -0.01452 -0.01470 2.04202 A21 2.03655 0.00065 0.00000 0.00239 0.00231 2.03885 A22 2.10584 -0.00061 0.00000 -0.00476 -0.00455 2.10129 A23 2.09548 0.00043 0.00000 0.00615 0.00598 2.10146 A24 2.04252 0.00033 0.00000 -0.00163 -0.00168 2.04084 A25 1.65432 0.00036 0.00000 0.02636 0.02688 1.68120 A26 1.51124 0.00526 0.00000 0.03332 0.03423 1.54547 A27 2.05432 -0.01416 0.00000 -0.07232 -0.07282 1.98150 A28 1.57028 0.00742 0.00000 0.01933 0.01945 1.58974 A29 1.68214 -0.00678 0.00000 -0.01608 -0.01623 1.66591 A30 1.72425 -0.00133 0.00000 -0.00284 -0.00288 1.72138 D1 3.06130 -0.00406 0.00000 -0.01435 -0.01430 3.04700 D2 0.17494 -0.00074 0.00000 0.01348 0.01323 0.18816 D3 -0.75764 0.01019 0.00000 0.01079 0.01091 -0.74673 D4 2.63917 0.01351 0.00000 0.03862 0.03844 2.67762 D5 -1.46731 0.00699 0.00000 0.05172 0.05121 -1.41610 D6 0.25017 0.00527 0.00000 0.03977 0.03974 0.28991 D7 3.07194 0.00401 0.00000 0.02258 0.02217 3.09412 D8 1.42327 0.00325 0.00000 0.02402 0.02376 1.44704 D9 3.14076 0.00154 0.00000 0.01206 0.01229 -3.13014 D10 -0.32066 0.00028 0.00000 -0.00512 -0.00528 -0.32593 D11 -0.00342 -0.00016 0.00000 0.02919 0.02811 0.02468 D12 -2.19958 0.00983 0.00000 0.03393 0.03273 -2.16685 D13 2.36155 -0.01003 0.00000 -0.03484 -0.03364 2.32790 D14 -2.11449 -0.00011 0.00000 0.02696 0.02638 -2.08810 D15 1.97254 0.00988 0.00000 0.03170 0.03101 2.00355 D16 0.25048 -0.00998 0.00000 -0.03708 -0.03537 0.21512 D17 2.09786 0.00115 0.00000 0.03480 0.03415 2.13201 D18 -0.09830 0.01114 0.00000 0.03954 0.03877 -0.05953 D19 -1.82036 -0.00872 0.00000 -0.02923 -0.02760 -1.84796 D20 1.48883 -0.00946 0.00000 -0.04082 -0.04057 1.44826 D21 -1.36172 -0.00736 0.00000 -0.03465 -0.03448 -1.39620 D22 3.08281 -0.00257 0.00000 0.00821 0.00826 3.09107 D23 0.23226 -0.00047 0.00000 0.01437 0.01435 0.24661 D24 -0.78650 0.01024 0.00000 0.08202 0.08223 -0.70427 D25 2.64614 0.01235 0.00000 0.08818 0.08832 2.73446 D26 0.27051 0.00390 0.00000 0.01400 0.01405 0.28456 D27 3.10564 0.00455 0.00000 0.01284 0.01283 3.11847 D28 3.12415 0.00134 0.00000 0.00527 0.00535 3.12951 D29 -0.32390 0.00199 0.00000 0.00412 0.00413 -0.31977 D30 1.50215 -0.01009 0.00000 -0.07391 -0.07340 1.42875 D31 -1.38422 -0.00677 0.00000 -0.04608 -0.04587 -1.43009 D32 0.00314 -0.00080 0.00000 -0.00846 -0.00820 -0.00506 D33 -2.10633 -0.00070 0.00000 -0.00510 -0.00489 -2.11122 D34 2.10543 0.00085 0.00000 0.00100 0.00116 2.10659 D35 -2.21202 0.01023 0.00000 0.01859 0.01780 -2.19422 D36 1.96170 0.01033 0.00000 0.02194 0.02111 1.98281 D37 -0.10973 0.01187 0.00000 0.02805 0.02716 -0.08257 D38 2.35958 -0.01061 0.00000 -0.04895 -0.04801 2.31157 D39 0.25011 -0.01051 0.00000 -0.04559 -0.04470 0.20541 D40 -1.82132 -0.00897 0.00000 -0.03949 -0.03864 -1.85997 D41 -1.42950 0.00741 0.00000 0.02154 0.02174 -1.40777 D42 1.42414 0.00485 0.00000 0.01282 0.01304 1.43718 Item Value Threshold Converged? Maximum Force 0.016195 0.000450 NO RMS Force 0.006686 0.000300 NO Maximum Displacement 0.146979 0.001800 NO RMS Displacement 0.041938 0.001200 NO Predicted change in Energy=-1.597358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007679 -0.384500 0.122561 2 6 0 0.106920 0.314636 1.289754 3 6 0 1.287864 0.397275 2.001879 4 6 0 0.974986 -1.753834 3.036623 5 6 0 -0.204951 -2.074196 2.417427 6 6 0 -0.290550 -2.618505 1.166212 7 1 0 -0.904290 -0.551318 -0.430086 8 1 0 0.741271 -0.373660 -0.672625 9 1 0 -0.799691 0.593712 1.806207 10 1 0 2.222633 0.143261 1.539294 11 1 0 1.332366 0.993761 2.891860 12 1 0 1.065332 -1.283412 4.004077 13 1 0 1.870460 -2.358983 2.999143 14 1 0 -1.100422 -1.635933 2.817613 15 1 0 0.572522 -3.061872 0.706447 16 1 0 -1.245113 -2.865905 0.746474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364177 0.000000 3 C 2.404555 1.381514 0.000000 4 C 3.361922 2.843178 2.407459 0.000000 5 C 2.857743 2.659967 2.917079 1.370507 0.000000 6 C 2.483732 2.962525 3.504948 2.418197 1.367164 7 H 1.079321 2.174918 3.408786 4.122596 3.304022 8 H 1.081941 2.174186 2.836561 3.964597 3.651791 9 H 2.107940 1.080070 2.105888 3.189730 2.800899 10 H 2.681732 2.137260 1.073452 2.719850 3.403145 11 H 3.365029 2.128303 1.072307 2.774519 3.464216 12 H 4.122237 3.292394 2.623552 1.079549 2.180921 13 H 3.955157 3.630472 2.988463 1.081426 2.174128 14 H 3.171321 2.756220 3.240875 2.090260 1.074286 15 H 2.797909 3.458011 3.762387 2.702344 2.123069 16 H 2.848882 3.498426 4.317448 3.377917 2.121514 6 7 8 9 10 6 C 0.000000 7 H 2.682928 0.000000 8 H 3.079822 1.672800 0.000000 9 H 3.314687 2.514566 3.074896 0.000000 10 H 3.752683 3.760125 2.711868 3.067343 0.000000 11 H 4.319743 4.292461 3.863261 2.425768 1.829032 12 H 3.416777 4.906850 4.775375 3.439845 3.074068 13 H 2.845515 4.767232 4.324171 4.155864 2.918289 14 H 2.085297 3.429637 4.143299 2.466718 3.980242 15 H 1.073710 3.126590 3.026020 4.056567 3.699916 16 H 1.071717 2.618734 3.488674 3.645597 4.659281 11 12 13 14 15 11 H 0.000000 12 H 2.548303 0.000000 13 H 3.397344 1.677789 0.000000 14 H 3.583192 2.494486 3.062988 0.000000 15 H 4.669213 3.778908 2.726748 3.047797 0.000000 16 H 5.113032 4.295860 3.877923 2.413168 1.828607 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 -1.084447 -1.295320 -0.195516 2 6 0 -1.329170 -0.118186 0.449033 3 6 0 -1.346588 1.094847 -0.211898 4 6 0 1.051914 1.300516 -0.184517 5 6 0 1.320918 0.110679 0.440155 6 6 0 1.391078 -1.093707 -0.203016 7 1 0 -0.977194 -2.257840 0.280914 8 1 0 -1.497893 -1.576012 -1.155136 9 1 0 -1.253044 -0.090688 1.526067 10 1 0 -1.431263 1.132097 -1.281357 11 1 0 -1.586385 1.990934 0.326031 12 1 0 0.948091 2.255442 0.308193 13 1 0 1.447882 1.589556 -1.148440 14 1 0 1.207419 0.083934 1.508094 15 1 0 1.493432 -1.134052 -1.271074 16 1 0 1.626729 -1.986347 0.341262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4722405 3.3477148 2.2098730 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 223.7928125270 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) = -231.560081905 A.U. after 15 cycles Convg = 0.2425D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021055401 -0.000431580 -0.036159456 2 6 0.006749769 0.005285541 -0.006239421 3 6 -0.005198300 -0.016082802 0.004975758 4 6 0.027492109 0.013032051 0.030250347 5 6 -0.003296970 -0.009331127 -0.001018275 6 6 0.006467694 0.007682353 0.002196305 7 1 -0.011674543 0.008273160 0.017918977 8 1 0.021155687 -0.012771487 0.021173808 9 1 0.002673169 -0.001721416 -0.002243679 10 1 -0.000194781 0.001395767 -0.000746261 11 1 0.001501903 -0.002178536 0.001329336 12 1 -0.022834819 0.002630562 -0.000589706 13 1 -0.000165221 0.003179745 -0.029170254 14 1 -0.001574796 -0.001691514 0.001513538 15 1 -0.000374097 -0.000097251 -0.000544813 16 1 0.000328598 0.002826533 -0.002646205 ------------------------------------------------------------------- Cartesian Forces: Max 0.036159456 RMS 0.012284370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013737843 RMS 0.005868596 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 17 18 19 Eigenvalues --- -0.28853 -0.03160 -0.02219 -0.01509 -0.00626 Eigenvalues --- -0.00478 0.00430 0.00703 0.01702 0.01994 Eigenvalues --- 0.02181 0.02469 0.03049 0.03438 0.03632 Eigenvalues --- 0.04595 0.04938 0.06010 0.06024 0.06803 Eigenvalues --- 0.08774 0.09691 0.10128 0.11428 0.12985 Eigenvalues --- 0.13203 0.14314 0.25291 0.31699 0.31753 Eigenvalues --- 0.33345 0.33556 0.35458 0.38097 0.38174 Eigenvalues --- 0.38522 0.38676 0.39389 0.40160 0.40501 Eigenvalues --- 0.46755 0.651181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25972 0.02898 -0.01383 -0.25665 0.04050 R6 R7 R8 R9 R10 1 0.43598 0.00246 0.00500 -0.26092 -0.02819 R11 R12 R13 R14 R15 1 0.01270 0.23998 -0.04675 -0.00192 -0.00512 R16 A1 A2 A3 A4 1 -0.36786 -0.08772 0.00994 0.01496 -0.06565 A5 A6 A7 A8 A9 1 0.04164 0.02606 0.01489 0.02826 -0.01829 A10 A11 A12 A13 A14 1 -0.14890 0.08951 0.00480 -0.17055 -0.04579 A15 A16 A17 A18 A19 1 0.16829 0.08561 -0.01068 -0.02370 0.07156 A20 A21 A22 A23 A24 1 -0.04169 -0.02941 -0.02271 0.01636 -0.00435 A25 A26 A27 A28 A29 1 0.16238 0.01251 -0.10957 -0.03559 0.16485 A30 D1 D2 D3 D4 1 -0.09263 0.05338 0.04011 -0.07262 -0.08590 D5 D6 D7 D8 D9 1 0.15725 -0.00396 0.04728 0.17302 0.01181 D10 D11 D12 D13 D14 1 0.06305 0.04380 -0.02363 0.00841 0.03095 D15 D16 D17 D18 D19 1 -0.03648 -0.00444 0.04194 -0.02549 0.00655 D20 D21 D22 D23 D24 1 0.11112 0.11566 -0.05324 -0.04869 0.04404 D25 D26 D27 D28 D29 1 0.04858 -0.00703 -0.04823 -0.01351 -0.05471 D30 D31 D32 D33 D34 1 -0.06561 -0.07888 -0.05533 -0.04107 -0.05587 D35 D36 D37 D38 D39 1 0.02379 0.03806 0.02325 0.00911 0.02337 D40 D41 D42 1 0.00857 -0.17556 -0.18204 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05115 0.25972 -0.01099 -0.28853 2 R2 0.00237 0.02898 -0.01293 -0.03160 3 R3 0.00229 -0.01383 -0.01027 -0.02219 4 R4 -0.02923 -0.25665 0.01175 -0.01509 5 R5 0.00003 0.04050 0.00396 -0.00626 6 R6 0.35076 0.43598 0.01932 -0.00478 7 R7 -0.00216 0.00246 0.00223 0.00430 8 R8 -0.00260 0.00500 0.00908 0.00703 9 R9 -0.05128 -0.26092 -0.00963 0.01702 10 R10 -0.00236 -0.02819 0.00659 0.01994 11 R11 -0.00226 0.01270 0.01799 0.02181 12 R12 0.02793 0.23998 0.01121 0.02469 13 R13 -0.00002 -0.04675 -0.01493 0.03049 14 R14 0.00206 -0.00192 0.00657 0.03438 15 R15 0.00247 -0.00512 0.00853 0.03632 16 R16 -0.34977 -0.36786 0.00342 0.04595 17 A1 0.10457 -0.08772 -0.02258 0.04938 18 A2 0.04877 0.00994 0.00095 0.06010 19 A3 -0.22539 0.01496 -0.00378 0.06024 20 A4 -0.02400 -0.06565 -0.01958 0.06803 21 A5 0.01205 0.04164 -0.00546 0.08774 22 A6 -0.01443 0.02606 -0.00773 0.09691 23 A7 -0.02204 0.01489 0.00046 0.10128 24 A8 -0.00664 0.02826 -0.00819 0.11428 25 A9 0.01628 -0.01829 0.00081 0.12985 26 A10 -0.02508 -0.14890 -0.00097 0.13203 27 A11 -0.03022 0.08951 0.00096 0.14314 28 A12 0.01557 0.00480 0.00000 0.25291 29 A13 -0.11094 -0.17055 0.00115 0.31699 30 A14 0.08774 -0.04579 0.00039 0.31753 31 A15 -0.08094 0.16829 0.00056 0.33345 32 A16 -0.10587 0.08561 -0.00078 0.33556 33 A17 -0.05285 -0.01068 -0.00044 0.35458 34 A18 0.23358 -0.02370 -0.00005 0.38097 35 A19 0.02359 0.07156 -0.00020 0.38174 36 A20 -0.01219 -0.04169 -0.00064 0.38522 37 A21 0.01657 -0.02941 -0.00010 0.38676 38 A22 0.00379 -0.02271 -0.00131 0.39389 39 A23 -0.01804 0.01636 0.00183 0.40160 40 A24 -0.01110 -0.00435 0.00017 0.40501 41 A25 0.11013 0.16238 0.00036 0.46755 42 A26 -0.08826 0.01251 -0.00322 0.65118 43 A27 0.07872 -0.10957 0.000001000.00000 44 A28 0.02395 -0.03559 0.000001000.00000 45 A29 0.02878 0.16485 0.000001000.00000 46 A30 0.03241 -0.09263 0.000001000.00000 47 D1 -0.04452 0.05338 0.000001000.00000 48 D2 0.06687 0.04011 0.000001000.00000 49 D3 -0.26990 -0.07262 0.000001000.00000 50 D4 -0.15851 -0.08590 0.000001000.00000 51 D5 0.10276 0.15725 0.000001000.00000 52 D6 0.05923 -0.00396 0.000001000.00000 53 D7 0.14825 0.04728 0.000001000.00000 54 D8 -0.00285 0.17302 0.000001000.00000 55 D9 -0.04638 0.01181 0.000001000.00000 56 D10 0.04265 0.06305 0.000001000.00000 57 D11 0.01450 0.04380 0.000001000.00000 58 D12 0.11675 -0.02363 0.000001000.00000 59 D13 -0.16638 0.00841 0.000001000.00000 60 D14 0.02721 0.03095 0.000001000.00000 61 D15 0.12946 -0.03648 0.000001000.00000 62 D16 -0.15367 -0.00444 0.000001000.00000 63 D17 0.02197 0.04194 0.000001000.00000 64 D18 0.12422 -0.02549 0.000001000.00000 65 D19 -0.15891 0.00655 0.000001000.00000 66 D20 0.03232 0.11112 0.000001000.00000 67 D21 -0.08085 0.11566 0.000001000.00000 68 D22 0.04213 -0.05324 0.000001000.00000 69 D23 -0.07105 -0.04869 0.000001000.00000 70 D24 0.27460 0.04404 0.000001000.00000 71 D25 0.16142 0.04858 0.000001000.00000 72 D26 -0.05543 -0.00703 0.000001000.00000 73 D27 -0.15330 -0.04823 0.000001000.00000 74 D28 0.05309 -0.01351 0.000001000.00000 75 D29 -0.04478 -0.05471 0.000001000.00000 76 D30 -0.02950 -0.06561 0.000001000.00000 77 D31 0.08189 -0.07888 0.000001000.00000 78 D32 -0.01504 -0.05533 0.000001000.00000 79 D33 -0.02404 -0.04107 0.000001000.00000 80 D34 -0.02522 -0.05587 0.000001000.00000 81 D35 -0.11521 0.02379 0.000001000.00000 82 D36 -0.12422 0.03806 0.000001000.00000 83 D37 -0.12539 0.02325 0.000001000.00000 84 D38 0.16472 0.00911 0.000001000.00000 85 D39 0.15572 0.02337 0.000001000.00000 86 D40 0.15454 0.00857 0.000001000.00000 87 D41 -0.10344 -0.17556 0.000001000.00000 88 D42 0.00507 -0.18204 0.000001000.00000 RFO step: Lambda0=4.178835976D-04 Lambda=-4.95672201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.04106627 RMS(Int)= 0.00159804 Iteration 2 RMS(Cart)= 0.00144724 RMS(Int)= 0.00062145 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00062145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57792 -0.00204 0.00000 0.00192 0.00164 2.57956 R2 2.03962 -0.00059 0.00000 0.00039 0.00039 2.04002 R3 2.04457 -0.00135 0.00000 -0.00288 -0.00288 2.04169 R4 2.61068 0.00001 0.00000 -0.01467 -0.01493 2.59575 R5 2.04104 -0.00376 0.00000 -0.00772 -0.00772 2.03332 R6 4.54944 -0.01183 0.00000 -0.03936 -0.03937 4.51006 R7 2.02853 -0.00018 0.00000 0.00098 0.00098 2.02951 R8 2.02637 -0.00005 0.00000 -0.00051 -0.00051 2.02586 R9 2.58988 0.00472 0.00000 -0.00108 -0.00082 2.58906 R10 2.04005 -0.00129 0.00000 -0.00465 -0.00465 2.03540 R11 2.04360 -0.00091 0.00000 -0.00122 -0.00122 2.04238 R12 2.58357 -0.00137 0.00000 0.02011 0.02039 2.60395 R13 2.03011 0.00119 0.00000 0.00899 0.00899 2.03910 R14 2.02902 -0.00003 0.00000 -0.00037 -0.00037 2.02865 R15 2.02525 0.00009 0.00000 0.00058 0.00058 2.02583 R16 4.69357 -0.00523 0.00000 -0.11896 -0.11895 4.57463 A1 2.18802 -0.00802 0.00000 -0.01834 -0.01935 2.16868 A2 2.18264 -0.00162 0.00000 -0.00444 -0.00685 2.17579 A3 1.77024 0.01374 0.00000 0.04524 0.04786 1.81810 A4 2.13398 0.00327 0.00000 0.02023 0.02025 2.15422 A5 2.07200 -0.00357 0.00000 -0.01786 -0.01789 2.05411 A6 2.04384 -0.00022 0.00000 -0.00202 -0.00201 2.04184 A7 1.62784 0.00717 0.00000 0.01390 0.01375 1.64159 A8 2.10377 -0.00154 0.00000 -0.00738 -0.00723 2.09654 A9 2.09044 0.00096 0.00000 0.00842 0.00821 2.09865 A10 1.65786 -0.00449 0.00000 -0.01852 -0.01854 1.63932 A11 1.71702 -0.00129 0.00000 0.00969 0.00967 1.72668 A12 2.04109 0.00005 0.00000 -0.00287 -0.00283 2.03827 A13 1.69770 0.00161 0.00000 0.01743 0.01796 1.71566 A14 1.55574 0.00612 0.00000 0.02862 0.02873 1.58447 A15 1.95788 -0.01294 0.00000 -0.04931 -0.04970 1.90817 A16 2.18805 -0.00961 0.00000 -0.01718 -0.01762 2.17043 A17 2.17298 -0.00125 0.00000 -0.01526 -0.01590 2.15708 A18 1.77788 0.01343 0.00000 0.03431 0.03522 1.81310 A19 2.16573 0.00036 0.00000 -0.02888 -0.02885 2.13688 A20 2.04202 -0.00109 0.00000 0.01301 0.01282 2.05485 A21 2.03885 0.00023 0.00000 0.00858 0.00839 2.04724 A22 2.10129 0.00052 0.00000 0.00256 0.00274 2.10403 A23 2.10146 -0.00055 0.00000 -0.00747 -0.00767 2.09379 A24 2.04084 0.00015 0.00000 0.00027 0.00008 2.04092 A25 1.68120 0.00042 0.00000 0.01315 0.01212 1.69333 A26 1.54547 0.00559 0.00000 0.04883 0.04999 1.59546 A27 1.98150 -0.01354 0.00000 -0.10107 -0.10144 1.88005 A28 1.58974 0.00617 0.00000 0.04836 0.04912 1.63885 A29 1.66591 -0.00603 0.00000 -0.02794 -0.02816 1.63775 A30 1.72138 -0.00067 0.00000 -0.00600 -0.00638 1.71500 D1 3.04700 -0.00279 0.00000 0.02672 0.02649 3.07349 D2 0.18816 -0.00055 0.00000 0.02581 0.02564 0.21380 D3 -0.74673 0.01034 0.00000 0.08865 0.08873 -0.65800 D4 2.67762 0.01257 0.00000 0.08774 0.08788 2.76550 D5 -1.41610 0.00575 0.00000 0.02942 0.02957 -1.38653 D6 0.28991 0.00461 0.00000 0.01513 0.01515 0.30506 D7 3.09412 0.00281 0.00000 0.00837 0.00838 3.10249 D8 1.44704 0.00303 0.00000 0.02782 0.02795 1.47499 D9 -3.13014 0.00189 0.00000 0.01352 0.01353 -3.11660 D10 -0.32593 0.00009 0.00000 0.00677 0.00676 -0.31917 D11 0.02468 -0.00161 0.00000 -0.01404 -0.01391 0.01077 D12 -2.16685 0.00710 0.00000 -0.00212 -0.00255 -2.16941 D13 2.32790 -0.00901 0.00000 -0.04743 -0.04701 2.28090 D14 -2.08810 -0.00049 0.00000 -0.00627 -0.00614 -2.09424 D15 2.00355 0.00821 0.00000 0.00565 0.00522 2.00876 D16 0.21512 -0.00789 0.00000 -0.03966 -0.03924 0.17588 D17 2.13201 0.00065 0.00000 -0.00108 -0.00091 2.13110 D18 -0.05953 0.00935 0.00000 0.01084 0.01045 -0.04908 D19 -1.84796 -0.00676 0.00000 -0.03447 -0.03401 -1.88196 D20 1.44826 -0.00868 0.00000 -0.06403 -0.06366 1.38460 D21 -1.39620 -0.00675 0.00000 -0.03713 -0.03694 -1.43313 D22 3.09107 -0.00165 0.00000 -0.01909 -0.01894 3.07212 D23 0.24661 0.00027 0.00000 0.00781 0.00778 0.25439 D24 -0.70427 0.00816 0.00000 -0.00375 -0.00376 -0.70804 D25 2.73446 0.01009 0.00000 0.02315 0.02296 2.75741 D26 0.28456 0.00362 0.00000 0.03591 0.03587 0.32043 D27 3.11847 0.00408 0.00000 0.01841 0.01814 3.13661 D28 3.12951 0.00150 0.00000 0.00976 0.00998 3.13949 D29 -0.31977 0.00196 0.00000 -0.00774 -0.00775 -0.32752 D30 1.42875 -0.00882 0.00000 -0.04032 -0.04023 1.38852 D31 -1.43009 -0.00659 0.00000 -0.04124 -0.04108 -1.47117 D32 -0.00506 0.00123 0.00000 0.03143 0.03070 0.02564 D33 -2.11122 0.00043 0.00000 0.02514 0.02480 -2.08642 D34 2.10659 0.00175 0.00000 0.03226 0.03177 2.13836 D35 -2.19422 0.00863 0.00000 0.04351 0.04212 -2.15209 D36 1.98281 0.00783 0.00000 0.03723 0.03622 2.01903 D37 -0.08257 0.00916 0.00000 0.04435 0.04320 -0.03937 D38 2.31157 -0.00795 0.00000 -0.02078 -0.01942 2.29215 D39 0.20541 -0.00875 0.00000 -0.02706 -0.02532 0.18009 D40 -1.85997 -0.00742 0.00000 -0.01995 -0.01835 -1.87831 D41 -1.40777 0.00693 0.00000 0.03949 0.03902 -1.36874 D42 1.43718 0.00481 0.00000 0.01333 0.01314 1.45032 Item Value Threshold Converged? Maximum Force 0.013738 0.000450 NO RMS Force 0.005869 0.000300 NO Maximum Displacement 0.219242 0.001800 NO RMS Displacement 0.041192 0.001200 NO Predicted change in Energy=-1.360975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009528 -0.404165 0.126390 2 6 0 0.115174 0.312804 1.281273 3 6 0 1.280730 0.385948 2.004419 4 6 0 0.971464 -1.742507 3.038830 5 6 0 -0.212606 -2.083372 2.439760 6 6 0 -0.275313 -2.579093 1.155595 7 1 0 -0.933282 -0.520229 -0.420047 8 1 0 0.757526 -0.489678 -0.629659 9 1 0 -0.787907 0.621610 1.778096 10 1 0 2.214736 0.112091 1.550492 11 1 0 1.331921 0.993629 2.886104 12 1 0 1.052018 -1.295979 4.015684 13 1 0 1.878677 -2.322045 2.943000 14 1 0 -1.121862 -1.682648 2.860486 15 1 0 0.598651 -2.988355 0.685357 16 1 0 -1.223386 -2.837484 0.727078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365046 0.000000 3 C 2.411646 1.373613 0.000000 4 C 3.351986 2.836643 2.386624 0.000000 5 C 2.865773 2.681640 2.918410 1.370071 0.000000 6 C 2.420788 2.920846 3.454452 2.408506 1.377951 7 H 1.079530 2.165108 3.406030 4.133503 3.337856 8 H 1.080415 2.169852 2.824682 3.882417 3.591984 9 H 2.094330 1.075987 2.094283 3.205291 2.843537 10 H 2.691085 2.126247 1.073971 2.683357 3.391584 11 H 3.371845 2.125907 1.072038 2.763999 3.471703 12 H 4.129022 3.308000 2.631801 1.077089 2.168594 13 H 3.895751 3.579625 2.927747 1.080780 2.164181 14 H 3.216688 2.829487 3.283960 2.101762 1.079045 15 H 2.712999 3.389176 3.686607 2.688859 2.134259 16 H 2.784837 3.467447 4.276997 3.370539 2.126884 6 7 8 9 10 6 C 0.000000 7 H 2.674788 0.000000 8 H 2.935906 1.704025 0.000000 9 H 3.300721 2.481282 3.069301 0.000000 10 H 3.687649 3.767342 2.690473 3.054060 0.000000 11 H 4.282780 4.284104 3.858850 2.420693 1.827657 12 H 3.404159 4.921271 4.723988 3.474086 3.067857 13 H 2.810794 4.739592 4.168745 4.139177 2.824364 14 H 2.104023 3.485495 4.139612 2.567625 4.008748 15 H 1.073514 3.108114 2.828054 4.018516 3.601798 16 H 1.072023 2.601869 3.358115 3.641375 4.604202 11 12 13 14 15 11 H 0.000000 12 H 2.568384 0.000000 13 H 3.360933 1.699068 0.000000 14 H 3.631001 2.491937 3.069019 0.000000 15 H 4.608380 3.763079 2.679438 3.065326 0.000000 16 H 5.086100 4.285864 3.846918 2.428041 1.828748 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 1.103105 1.272329 -0.181811 2 6 0 1.333548 0.079155 0.439945 3 6 0 1.299512 -1.131155 -0.208748 4 6 0 -1.083025 -1.268664 -0.184640 5 6 0 -1.343283 -0.081216 0.447286 6 6 0 -1.313234 1.128665 -0.211528 7 1 0 1.066916 2.224715 0.325175 8 1 0 1.430265 1.517367 -1.181920 9 1 0 1.288562 0.058510 1.514794 10 1 0 1.364609 -1.170516 -1.280022 11 1 0 1.523774 -2.034959 0.322394 12 1 0 -1.037631 -2.223835 0.311049 13 1 0 -1.437613 -1.508140 -1.177113 14 1 0 -1.276302 -0.060174 1.524045 15 1 0 -1.374380 1.168476 -1.282559 16 1 0 -1.527942 2.033878 0.321130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4728150 3.4018179 2.2359725 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 224.4293788117 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) = -231.572184857 A.U. after 14 cycles Convg = 0.4098D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016019200 -0.008712600 -0.029759941 2 6 0.002793807 0.008117085 -0.005603244 3 6 -0.000221056 -0.015834688 0.003502709 4 6 0.021063829 0.008963227 0.028052066 5 6 -0.000278133 -0.008323500 -0.007623825 6 6 0.001530095 0.012701229 0.004824841 7 1 -0.007550534 0.007847283 0.014616745 8 1 0.015017358 -0.009733887 0.018325036 9 1 -0.000035123 0.000426535 -0.000650585 10 1 0.000241948 0.001450131 -0.000016388 11 1 0.000716345 -0.002180972 0.001451319 12 1 -0.018556643 0.002181234 0.000671008 13 1 -0.000808088 0.005269463 -0.025489606 14 1 0.001746856 -0.002970449 -0.000292536 15 1 -0.000233122 -0.000577387 0.000415428 16 1 0.000591664 0.001377296 -0.002423026 ------------------------------------------------------------------- Cartesian Forces: Max 0.029759941 RMS 0.010466697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012433472 RMS 0.005068819 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 18 19 20 Eigenvalues --- -0.28826 -0.02525 -0.01995 -0.01051 -0.00636 Eigenvalues --- -0.00006 0.00552 0.01246 0.01611 0.01909 Eigenvalues --- 0.02081 0.02652 0.02980 0.03424 0.03648 Eigenvalues --- 0.04593 0.04886 0.06006 0.06059 0.06882 Eigenvalues --- 0.08885 0.09701 0.10117 0.11292 0.12863 Eigenvalues --- 0.13168 0.14066 0.25470 0.31694 0.31751 Eigenvalues --- 0.33275 0.33604 0.35448 0.38097 0.38174 Eigenvalues --- 0.38543 0.38677 0.39499 0.40299 0.40534 Eigenvalues --- 0.46719 0.647721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25995 0.02886 -0.01385 -0.25835 0.04073 R6 R7 R8 R9 R10 1 0.44007 0.00245 0.00505 -0.25901 -0.02801 R11 R12 R13 R14 R15 1 0.01256 0.24019 -0.04682 -0.00195 -0.00510 R16 A1 A2 A3 A4 1 -0.37439 -0.09206 0.01707 0.01744 -0.06961 A5 A6 A7 A8 A9 1 0.04427 0.02680 0.01301 0.02744 -0.01795 A10 A11 A12 A13 A14 1 -0.14666 0.08808 0.00554 -0.16953 -0.04940 A15 A16 A17 A18 A19 1 0.16210 0.09008 -0.01232 -0.02590 0.07280 A20 A21 A22 A23 A24 1 -0.04256 -0.02999 -0.02601 0.01998 -0.00483 A25 A26 A27 A28 A29 1 0.16434 0.01532 -0.10440 -0.04205 0.16564 A30 D1 D2 D3 D4 1 -0.08868 0.04798 0.03654 -0.07686 -0.08830 D5 D6 D7 D8 D9 1 0.15531 -0.00392 0.04745 0.16942 0.01019 D10 D11 D12 D13 D14 1 0.06157 0.03948 -0.02282 0.00534 0.02822 D15 D16 D17 D18 D19 1 -0.03408 -0.00592 0.03979 -0.02252 0.00564 D20 D21 D22 D23 D24 1 0.10820 0.11387 -0.05181 -0.04615 0.04502 D25 D26 D27 D28 D29 1 0.05069 -0.00647 -0.04592 -0.01441 -0.05386 D30 D31 D32 D33 D34 1 -0.06719 -0.07863 -0.04960 -0.03818 -0.05280 D35 D36 D37 D38 D39 1 0.02222 0.03363 0.01901 0.01045 0.02187 D40 D41 D42 1 0.00725 -0.17123 -0.17918 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03371 0.25995 -0.00801 -0.28826 2 R2 0.00231 0.02886 -0.00337 -0.02525 3 R3 0.00221 -0.01385 -0.00629 -0.01995 4 R4 -0.04929 -0.25835 0.01613 -0.01051 5 R5 -0.00008 0.04073 -0.00333 -0.00636 6 R6 0.35041 0.44007 0.01784 -0.00006 7 R7 -0.00251 0.00245 -0.00586 0.00552 8 R8 -0.00308 0.00505 0.00514 0.01246 9 R9 -0.03130 -0.25901 -0.01456 0.01611 10 R10 -0.00244 -0.02801 0.01322 0.01909 11 R11 -0.00212 0.01256 0.01217 0.02081 12 R12 0.03279 0.24019 0.00615 0.02652 13 R13 0.00018 -0.04682 -0.01085 0.02980 14 R14 0.00149 -0.00195 -0.00432 0.03424 15 R15 0.00179 -0.00510 0.00735 0.03648 16 R16 -0.34773 -0.37439 0.00343 0.04593 17 A1 0.05473 -0.09206 -0.01738 0.04886 18 A2 0.03678 0.01707 -0.00193 0.06006 19 A3 -0.23070 0.01744 -0.00295 0.06059 20 A4 -0.02729 -0.06961 -0.01713 0.06882 21 A5 0.00319 0.04427 0.00037 0.08885 22 A6 0.01859 0.02680 -0.00624 0.09701 23 A7 -0.05727 0.01301 0.00238 0.10117 24 A8 -0.00340 0.02744 -0.00665 0.11292 25 A9 0.02052 -0.01795 0.00042 0.12863 26 A10 -0.01863 -0.14666 -0.00013 0.13168 27 A11 -0.01543 0.08808 0.00042 0.14066 28 A12 0.01354 0.00554 0.00193 0.25470 29 A13 -0.09392 -0.16953 0.00046 0.31694 30 A14 0.08386 -0.04940 -0.00027 0.31751 31 A15 -0.09627 0.16210 -0.00026 0.33275 32 A16 -0.11674 0.09008 -0.00084 0.33604 33 A17 -0.07428 -0.01232 -0.00114 0.35448 34 A18 0.26452 -0.02590 0.00005 0.38097 35 A19 0.01966 0.07280 -0.00035 0.38174 36 A20 -0.01551 -0.04256 0.00049 0.38543 37 A21 0.02763 -0.02999 -0.00029 0.38677 38 A22 -0.00156 -0.02601 0.00115 0.39499 39 A23 -0.00805 0.01998 -0.00131 0.40299 40 A24 -0.01117 -0.00483 0.00178 0.40534 41 A25 0.11431 0.16434 0.00066 0.46719 42 A26 0.07375 0.01532 -0.00313 0.64772 43 A27 0.06772 -0.10440 0.000001000.00000 44 A28 0.00092 -0.04205 0.000001000.00000 45 A29 0.02603 0.16564 0.000001000.00000 46 A30 0.03940 -0.08868 0.000001000.00000 47 D1 0.20029 0.04798 0.000001000.00000 48 D2 0.22006 0.03654 0.000001000.00000 49 D3 -0.18446 -0.07686 0.000001000.00000 50 D4 -0.16469 -0.08830 0.000001000.00000 51 D5 0.07168 0.15531 0.000001000.00000 52 D6 0.01553 -0.00392 0.000001000.00000 53 D7 0.12077 0.04745 0.000001000.00000 54 D8 0.04980 0.16942 0.000001000.00000 55 D9 -0.00635 0.01019 0.000001000.00000 56 D10 0.09889 0.06157 0.000001000.00000 57 D11 0.01559 0.03948 0.000001000.00000 58 D12 0.12979 -0.02282 0.000001000.00000 59 D13 -0.17233 0.00534 0.000001000.00000 60 D14 0.02828 0.02822 0.000001000.00000 61 D15 0.14248 -0.03408 0.000001000.00000 62 D16 -0.15964 -0.00592 0.000001000.00000 63 D17 0.02088 0.03979 0.000001000.00000 64 D18 0.13508 -0.02252 0.000001000.00000 65 D19 -0.16704 0.00564 0.000001000.00000 66 D20 0.03494 0.10820 0.000001000.00000 67 D21 -0.08278 0.11387 0.000001000.00000 68 D22 0.04553 -0.05181 0.000001000.00000 69 D23 -0.07219 -0.04615 0.000001000.00000 70 D24 0.28277 0.04502 0.000001000.00000 71 D25 0.16505 0.05069 0.000001000.00000 72 D26 -0.05612 -0.00647 0.000001000.00000 73 D27 -0.13202 -0.04592 0.000001000.00000 74 D28 0.05360 -0.01441 0.000001000.00000 75 D29 -0.02230 -0.05386 0.000001000.00000 76 D30 0.01880 -0.06719 0.000001000.00000 77 D31 0.03857 -0.07863 0.000001000.00000 78 D32 -0.01322 -0.04960 0.000001000.00000 79 D33 -0.01487 -0.03818 0.000001000.00000 80 D34 -0.01468 -0.05280 0.000001000.00000 81 D35 -0.09425 0.02222 0.000001000.00000 82 D36 -0.09590 0.03363 0.000001000.00000 83 D37 -0.09571 0.01901 0.000001000.00000 84 D38 0.11674 0.01045 0.000001000.00000 85 D39 0.11509 0.02187 0.000001000.00000 86 D40 0.11527 0.00725 0.000001000.00000 87 D41 -0.08690 -0.17123 0.000001000.00000 88 D42 0.02281 -0.17918 0.000001000.00000 RFO step: Lambda0=2.226704454D-04 Lambda=-4.02773789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.04168991 RMS(Int)= 0.00143385 Iteration 2 RMS(Cart)= 0.00137102 RMS(Int)= 0.00052874 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00052874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57956 0.00066 0.00000 0.00577 0.00591 2.58547 R2 2.04002 -0.00178 0.00000 -0.00435 -0.00435 2.03567 R3 2.04169 -0.00139 0.00000 -0.00413 -0.00413 2.03756 R4 2.59575 0.00322 0.00000 0.00659 0.00678 2.60253 R5 2.03332 -0.00015 0.00000 0.00717 0.00717 2.04049 R6 4.51006 -0.01033 0.00000 -0.08976 -0.08977 4.42029 R7 2.02951 -0.00015 0.00000 -0.00030 -0.00030 2.02921 R8 2.02586 -0.00001 0.00000 0.00060 0.00060 2.02646 R9 2.58906 0.00383 0.00000 0.00017 -0.00003 2.58903 R10 2.03540 0.00013 0.00000 -0.00034 -0.00034 2.03506 R11 2.04238 -0.00124 0.00000 -0.00084 -0.00084 2.04154 R12 2.60395 -0.00612 0.00000 -0.00500 -0.00513 2.59882 R13 2.03910 -0.00269 0.00000 -0.00642 -0.00642 2.03268 R14 2.02865 -0.00015 0.00000 0.00105 0.00105 2.02970 R15 2.02583 0.00011 0.00000 -0.00041 -0.00041 2.02542 R16 4.57463 -0.00769 0.00000 -0.09116 -0.09115 4.48348 A1 2.16868 -0.00674 0.00000 -0.00324 -0.00431 2.16436 A2 2.17579 -0.00214 0.00000 -0.02556 -0.02625 2.14953 A3 1.81810 0.01162 0.00000 0.03410 0.03560 1.85370 A4 2.15422 0.00096 0.00000 -0.01457 -0.01480 2.13942 A5 2.05411 -0.00190 0.00000 0.00759 0.00762 2.06173 A6 2.04184 0.00036 0.00000 0.00240 0.00245 2.04429 A7 1.64159 0.00568 0.00000 0.04378 0.04420 1.68579 A8 2.09654 0.00019 0.00000 0.00645 0.00678 2.10332 A9 2.09865 -0.00043 0.00000 -0.00953 -0.00992 2.08873 A10 1.63932 -0.00429 0.00000 -0.03751 -0.03765 1.60167 A11 1.72668 -0.00062 0.00000 0.00589 0.00572 1.73240 A12 2.03827 -0.00007 0.00000 -0.00134 -0.00141 2.03686 A13 1.71566 0.00141 0.00000 0.00095 0.00021 1.71587 A14 1.58447 0.00560 0.00000 0.03963 0.04043 1.62490 A15 1.90817 -0.01243 0.00000 -0.08478 -0.08505 1.82312 A16 2.17043 -0.00696 0.00000 -0.02829 -0.02871 2.14172 A17 2.15708 -0.00157 0.00000 -0.00198 -0.00394 2.15314 A18 1.81310 0.01145 0.00000 0.05522 0.05687 1.86997 A19 2.13688 0.00216 0.00000 0.01479 0.01510 2.15198 A20 2.05485 -0.00180 0.00000 -0.00893 -0.00911 2.04574 A21 2.04724 -0.00064 0.00000 -0.00540 -0.00553 2.04171 A22 2.10403 -0.00093 0.00000 -0.00890 -0.00876 2.09528 A23 2.09379 0.00069 0.00000 0.00810 0.00788 2.10168 A24 2.04092 -0.00002 0.00000 -0.00308 -0.00309 2.03784 A25 1.69333 0.00049 0.00000 0.03119 0.03104 1.72436 A26 1.59546 0.00543 0.00000 0.03911 0.03900 1.63446 A27 1.88005 -0.01121 0.00000 -0.08008 -0.08049 1.79956 A28 1.63885 0.00602 0.00000 0.01452 0.01452 1.65338 A29 1.63775 -0.00495 0.00000 -0.00411 -0.00414 1.63361 A30 1.71500 -0.00049 0.00000 0.00112 0.00110 1.71610 D1 3.07349 -0.00233 0.00000 -0.00372 -0.00357 3.06992 D2 0.21380 0.00005 0.00000 0.01481 0.01486 0.22866 D3 -0.65800 0.00740 0.00000 0.01866 0.01854 -0.63946 D4 2.76550 0.00978 0.00000 0.03719 0.03696 2.80246 D5 -1.38653 0.00602 0.00000 0.05389 0.05356 -1.33298 D6 0.30506 0.00442 0.00000 0.03709 0.03708 0.34214 D7 3.10249 0.00335 0.00000 0.02205 0.02193 3.12443 D8 1.47499 0.00331 0.00000 0.03628 0.03612 1.51110 D9 -3.11660 0.00171 0.00000 0.01948 0.01964 -3.09696 D10 -0.31917 0.00064 0.00000 0.00444 0.00449 -0.31468 D11 0.01077 0.00073 0.00000 0.02350 0.02250 0.03327 D12 -2.16941 0.00659 0.00000 0.04474 0.04369 -2.12572 D13 2.28090 -0.00631 0.00000 -0.01944 -0.01866 2.26224 D14 -2.09424 0.00038 0.00000 0.01627 0.01583 -2.07841 D15 2.00876 0.00624 0.00000 0.03751 0.03702 2.04578 D16 0.17588 -0.00667 0.00000 -0.02667 -0.02533 0.15055 D17 2.13110 0.00147 0.00000 0.02473 0.02426 2.15536 D18 -0.04908 0.00733 0.00000 0.04598 0.04545 -0.00364 D19 -1.88196 -0.00558 0.00000 -0.01821 -0.01690 -1.89886 D20 1.38460 -0.00747 0.00000 -0.03359 -0.03344 1.35115 D21 -1.43313 -0.00635 0.00000 -0.03401 -0.03383 -1.46696 D22 3.07212 -0.00116 0.00000 0.00949 0.00929 3.08141 D23 0.25439 -0.00003 0.00000 0.00907 0.00890 0.26329 D24 -0.70804 0.00861 0.00000 0.07865 0.07872 -0.62932 D25 2.75741 0.00973 0.00000 0.07824 0.07834 2.83575 D26 0.32043 0.00340 0.00000 0.01582 0.01585 0.33628 D27 3.13661 0.00251 0.00000 0.00148 0.00151 3.13812 D28 3.13949 0.00208 0.00000 0.01559 0.01560 -3.12809 D29 -0.32752 0.00118 0.00000 0.00126 0.00125 -0.32626 D30 1.38852 -0.00797 0.00000 -0.07286 -0.07252 1.31600 D31 -1.47117 -0.00558 0.00000 -0.05433 -0.05409 -1.52526 D32 0.02564 -0.00048 0.00000 0.00200 0.00253 0.02817 D33 -2.08642 0.00033 0.00000 0.00975 0.01015 -2.07627 D34 2.13836 0.00141 0.00000 0.01354 0.01397 2.15232 D35 -2.15209 0.00539 0.00000 -0.00484 -0.00558 -2.15767 D36 2.01903 0.00620 0.00000 0.00290 0.00204 2.02107 D37 -0.03937 0.00729 0.00000 0.00669 0.00585 -0.03352 D38 2.29215 -0.00744 0.00000 -0.04499 -0.04426 2.24789 D39 0.18009 -0.00663 0.00000 -0.03725 -0.03664 0.14345 D40 -1.87831 -0.00555 0.00000 -0.03345 -0.03283 -1.91115 D41 -1.36874 0.00569 0.00000 0.01311 0.01328 -1.35546 D42 1.45032 0.00437 0.00000 0.01288 0.01303 1.46335 Item Value Threshold Converged? Maximum Force 0.012433 0.000450 NO RMS Force 0.005069 0.000300 NO Maximum Displacement 0.155943 0.001800 NO RMS Displacement 0.041736 0.001200 NO Predicted change in Energy=-1.226662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031609 -0.421742 0.139993 2 6 0 0.107129 0.329757 1.274848 3 6 0 1.270612 0.352862 2.011367 4 6 0 0.977059 -1.726265 3.042162 5 6 0 -0.197786 -2.084243 2.434997 6 6 0 -0.267708 -2.557591 1.145685 7 1 0 -0.949203 -0.506851 -0.417859 8 1 0 0.766708 -0.572200 -0.568973 9 1 0 -0.787839 0.694402 1.756511 10 1 0 2.199885 0.041411 1.572588 11 1 0 1.333624 0.971295 2.885161 12 1 0 1.015647 -1.306017 4.032938 13 1 0 1.911778 -2.242704 2.878727 14 1 0 -1.108902 -1.710655 2.867798 15 1 0 0.609969 -2.953589 0.669774 16 1 0 -1.212350 -2.827345 0.717140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368172 0.000000 3 C 2.407868 1.377202 0.000000 4 C 3.337930 2.847350 2.339119 0.000000 5 C 2.838762 2.695610 2.876653 1.370058 0.000000 6 C 2.372553 2.914440 3.403904 2.416024 1.375236 7 H 1.077229 2.163564 3.401150 4.143573 3.345382 8 H 1.078230 2.155979 2.787079 3.796895 3.498623 9 H 2.104945 1.079783 2.102099 3.259968 2.920509 10 H 2.691915 2.133406 1.073814 2.603772 3.318280 11 H 3.367545 2.123433 1.072356 2.725549 3.447343 12 H 4.127191 3.332900 2.627477 1.076909 2.152085 13 H 3.820121 3.527994 2.810760 1.080334 2.161543 14 H 3.203557 2.859982 3.263994 2.093294 1.075647 15 H 2.665059 3.376289 3.628903 2.696166 2.127028 16 H 2.741199 3.466894 4.237197 3.378108 2.128984 6 7 8 9 10 6 C 0.000000 7 H 2.667328 0.000000 8 H 2.819901 1.723791 0.000000 9 H 3.349493 2.489363 3.070630 0.000000 10 H 3.609165 3.765532 2.648924 3.063775 0.000000 11 H 4.247714 4.278569 3.825547 2.418910 1.827003 12 H 3.398480 4.930405 4.666695 3.526523 3.044882 13 H 2.802276 4.697434 3.998551 4.144141 2.646921 14 H 2.095371 3.502882 4.077424 2.668771 3.961739 15 H 1.074068 3.098466 2.688880 4.054961 3.508979 16 H 1.071805 2.596567 3.264420 3.696377 4.539262 11 12 13 14 15 11 H 0.000000 12 H 2.569952 0.000000 13 H 3.265593 1.735695 0.000000 14 H 3.627546 2.456622 3.067199 0.000000 15 H 4.564684 3.766954 2.660740 3.054622 0.000000 16 H 5.060827 4.274684 3.843753 2.425495 1.827300 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 1.105342 1.251737 -0.178235 2 6 0 1.356272 0.054291 0.434179 3 6 0 1.237327 -1.152160 -0.219283 4 6 0 -1.099027 -1.254748 -0.170243 5 6 0 -1.337146 -0.053883 0.444803 6 6 0 -1.265084 1.155292 -0.206331 7 1 0 1.129247 2.203205 0.326304 8 1 0 1.354182 1.450924 -1.208275 9 1 0 1.379555 0.029494 1.513427 10 1 0 1.249858 -1.194614 -1.292185 11 1 0 1.460976 -2.062414 0.301645 12 1 0 -1.105043 -2.191755 0.360526 13 1 0 -1.381240 -1.465511 -1.191544 14 1 0 -1.288471 -0.033298 1.519151 15 1 0 -1.321398 1.193143 -1.278254 16 1 0 -1.463772 2.067656 0.319864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4744302 3.4726169 2.2664154 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 225.2640051122 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) = -231.583325131 A.U. after 13 cycles Convg = 0.2183D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011583683 -0.008116197 -0.023033416 2 6 0.003375639 0.006101303 -0.003831644 3 6 -0.003495954 -0.013331793 0.004691493 4 6 0.017171532 0.010773444 0.019506080 5 6 -0.001011893 -0.009628029 -0.004499419 6 6 0.004063740 0.012694799 0.001289474 7 1 -0.006735514 0.007209853 0.011505329 8 1 0.011228488 -0.008605775 0.015076204 9 1 0.002253361 -0.000500970 -0.002114104 10 1 -0.000063614 0.002010794 -0.000904574 11 1 0.001520704 -0.001761507 0.001220349 12 1 -0.012693847 0.000097606 -0.000303151 13 1 -0.002966203 0.005125115 -0.018244810 14 1 -0.000580777 -0.002341516 0.001240322 15 1 -0.000674210 -0.000908091 -0.000086261 16 1 0.000192230 0.001180963 -0.001511874 ------------------------------------------------------------------- Cartesian Forces: Max 0.023033416 RMS 0.008305166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010002415 RMS 0.004109226 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 19 20 21 Eigenvalues --- -0.28753 -0.02507 -0.01994 -0.00670 -0.00438 Eigenvalues --- 0.00479 0.00980 0.01259 0.01714 0.01864 Eigenvalues --- 0.02258 0.02681 0.03132 0.03487 0.03786 Eigenvalues --- 0.04543 0.04860 0.06011 0.06043 0.06855 Eigenvalues --- 0.08905 0.09710 0.10098 0.11163 0.12752 Eigenvalues --- 0.13114 0.13803 0.25444 0.31684 0.31739 Eigenvalues --- 0.33167 0.33702 0.35413 0.38096 0.38172 Eigenvalues --- 0.38543 0.38677 0.39504 0.40306 0.40574 Eigenvalues --- 0.46675 0.643691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25831 0.02913 -0.01336 -0.26083 0.03953 R6 R7 R8 R9 R10 1 0.44929 0.00245 0.00503 -0.25770 -0.02812 R11 R12 R13 R14 R15 1 0.01223 0.24222 -0.04584 -0.00203 -0.00509 R16 A1 A2 A3 A4 1 -0.37648 -0.09814 0.02411 0.01748 -0.07007 A5 A6 A7 A8 A9 1 0.04473 0.02715 0.01450 0.02831 -0.01939 A10 A11 A12 A13 A14 1 -0.14365 0.08472 0.00666 -0.16839 -0.05510 A15 A16 A17 A18 A19 1 0.16057 0.09414 -0.01701 -0.03209 0.07518 A20 A21 A22 A23 A24 1 -0.04421 -0.03031 -0.02564 0.01965 -0.00502 A25 A26 A27 A28 A29 1 0.16329 0.01567 -0.09531 -0.04242 0.16460 A30 D1 D2 D3 D4 1 -0.08671 0.04525 0.03271 -0.07786 -0.09040 D5 D6 D7 D8 D9 1 0.14895 -0.00593 0.04505 0.16443 0.00955 D10 D11 D12 D13 D14 1 0.06053 0.03361 -0.02372 0.00263 0.02545 D15 D16 D17 D18 D19 1 -0.03188 -0.00553 0.03723 -0.02010 0.00625 D20 D21 D22 D23 D24 1 0.10988 0.11442 -0.04690 -0.04235 0.04390 D25 D26 D27 D28 D29 1 0.04845 -0.00700 -0.04542 -0.01398 -0.05240 D30 D31 D32 D33 D34 1 -0.06318 -0.07572 -0.04463 -0.03548 -0.05017 D35 D36 D37 D38 D39 1 0.02209 0.03124 0.01655 0.01323 0.02238 D40 D41 D42 1 0.00769 -0.16975 -0.17673 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03428 0.25831 -0.00711 -0.28753 2 R2 0.00212 0.02913 -0.01028 -0.02507 3 R3 0.00203 -0.01336 -0.00206 -0.01994 4 R4 -0.04924 -0.26083 -0.00544 -0.00670 5 R5 0.00024 0.03953 0.00809 -0.00438 6 R6 0.34640 0.44929 0.00112 0.00479 7 R7 -0.00253 0.00245 -0.00168 0.00980 8 R8 -0.00305 0.00503 -0.00470 0.01259 9 R9 -0.03091 -0.25770 -0.00827 0.01714 10 R10 -0.00246 -0.02812 0.01197 0.01864 11 R11 -0.00217 0.01223 0.01462 0.02258 12 R12 0.03213 0.24222 0.00218 0.02681 13 R13 -0.00011 -0.04584 -0.00946 0.03132 14 R14 0.00155 -0.00203 -0.00345 0.03487 15 R15 0.00179 -0.00509 0.01285 0.03786 16 R16 -0.35174 -0.37648 0.00543 0.04543 17 A1 0.04795 -0.09814 -0.01433 0.04860 18 A2 0.04323 0.02411 -0.00270 0.06011 19 A3 -0.23145 0.01748 -0.00108 0.06043 20 A4 -0.02856 -0.07007 -0.01393 0.06855 21 A5 0.00321 0.04473 -0.00202 0.08905 22 A6 0.01933 0.02715 0.00486 0.09710 23 A7 -0.05300 0.01450 0.00098 0.10098 24 A8 -0.00326 0.02831 -0.00555 0.11163 25 A9 0.02143 -0.01939 0.00036 0.12752 26 A10 -0.02182 -0.14365 -0.00033 0.13114 27 A11 -0.01556 0.08472 -0.00003 0.13803 28 A12 0.01346 0.00666 0.00074 0.25444 29 A13 -0.09496 -0.16839 -0.00029 0.31684 30 A14 0.07847 -0.05510 -0.00001 0.31739 31 A15 -0.10206 0.16057 -0.00032 0.33167 32 A16 -0.11541 0.09414 -0.00115 0.33702 33 A17 -0.08596 -0.01701 -0.00065 0.35413 34 A18 0.27280 -0.03209 -0.00007 0.38096 35 A19 0.01831 0.07518 -0.00033 0.38172 36 A20 -0.01356 -0.04421 0.00000 0.38543 37 A21 0.02680 -0.03031 -0.00021 0.38677 38 A22 -0.00317 -0.02564 0.00024 0.39504 39 A23 -0.00719 0.01965 0.00035 0.40306 40 A24 -0.01162 -0.00502 -0.00051 0.40574 41 A25 0.11638 0.16329 0.00061 0.46675 42 A26 0.07947 0.01567 -0.00271 0.64369 43 A27 0.06680 -0.09531 0.000001000.00000 44 A28 0.00108 -0.04242 0.000001000.00000 45 A29 0.02896 0.16460 0.000001000.00000 46 A30 0.03718 -0.08671 0.000001000.00000 47 D1 0.20715 0.04525 0.000001000.00000 48 D2 0.22694 0.03271 0.000001000.00000 49 D3 -0.18087 -0.07786 0.000001000.00000 50 D4 -0.16108 -0.09040 0.000001000.00000 51 D5 0.07560 0.14895 0.000001000.00000 52 D6 0.01735 -0.00593 0.000001000.00000 53 D7 0.12105 0.04505 0.000001000.00000 54 D8 0.05349 0.16443 0.000001000.00000 55 D9 -0.00475 0.00955 0.000001000.00000 56 D10 0.09894 0.06053 0.000001000.00000 57 D11 0.01148 0.03361 0.000001000.00000 58 D12 0.12843 -0.02372 0.000001000.00000 59 D13 -0.16410 0.00263 0.000001000.00000 60 D14 0.02370 0.02545 0.000001000.00000 61 D15 0.14066 -0.03188 0.000001000.00000 62 D16 -0.15187 -0.00553 0.000001000.00000 63 D17 0.01619 0.03723 0.000001000.00000 64 D18 0.13315 -0.02010 0.000001000.00000 65 D19 -0.15939 0.00625 0.000001000.00000 66 D20 0.03854 0.10988 0.000001000.00000 67 D21 -0.07920 0.11442 0.000001000.00000 68 D22 0.04086 -0.04690 0.000001000.00000 69 D23 -0.07688 -0.04235 0.000001000.00000 70 D24 0.28140 0.04390 0.000001000.00000 71 D25 0.16365 0.04845 0.000001000.00000 72 D26 -0.05726 -0.00700 0.000001000.00000 73 D27 -0.13414 -0.04542 0.000001000.00000 74 D28 0.05332 -0.01398 0.000001000.00000 75 D29 -0.02356 -0.05240 0.000001000.00000 76 D30 0.01195 -0.06318 0.000001000.00000 77 D31 0.03174 -0.07572 0.000001000.00000 78 D32 -0.00869 -0.04463 0.000001000.00000 79 D33 -0.00948 -0.03548 0.000001000.00000 80 D34 -0.00886 -0.05017 0.000001000.00000 81 D35 -0.09849 0.02209 0.000001000.00000 82 D36 -0.09928 0.03124 0.000001000.00000 83 D37 -0.09866 0.01655 0.000001000.00000 84 D38 0.11095 0.01323 0.000001000.00000 85 D39 0.11016 0.02238 0.000001000.00000 86 D40 0.11078 0.00769 0.000001000.00000 87 D41 -0.09116 -0.16975 0.000001000.00000 88 D42 0.01941 -0.17673 0.000001000.00000 RFO step: Lambda0=1.758404083D-04 Lambda=-3.36556253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.04200459 RMS(Int)= 0.00155904 Iteration 2 RMS(Cart)= 0.00151334 RMS(Int)= 0.00054799 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00054799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58547 0.00027 0.00000 0.01057 0.01008 2.59555 R2 2.03567 -0.00079 0.00000 -0.00115 -0.00115 2.03452 R3 2.03756 -0.00040 0.00000 0.00267 0.00267 2.04023 R4 2.60253 0.00069 0.00000 -0.00467 -0.00517 2.59737 R5 2.04049 -0.00298 0.00000 -0.00533 -0.00533 2.03517 R6 4.42029 -0.00922 0.00000 -0.04949 -0.04922 4.37108 R7 2.02921 -0.00027 0.00000 0.00063 0.00063 2.02984 R8 2.02646 0.00007 0.00000 0.00018 0.00018 2.02664 R9 2.58903 0.00344 0.00000 0.00192 0.00250 2.59154 R10 2.03506 -0.00070 0.00000 -0.00088 -0.00088 2.03418 R11 2.04154 -0.00226 0.00000 -0.00521 -0.00521 2.03633 R12 2.59882 -0.00343 0.00000 0.00685 0.00725 2.60607 R13 2.03268 0.00018 0.00000 0.00592 0.00592 2.03860 R14 2.02970 -0.00018 0.00000 -0.00057 -0.00057 2.02913 R15 2.02542 0.00014 0.00000 0.00054 0.00054 2.02596 R16 4.48348 -0.00744 0.00000 -0.14538 -0.14565 4.33783 A1 2.16436 -0.00562 0.00000 -0.04253 -0.04347 2.12089 A2 2.14953 -0.00187 0.00000 -0.00092 -0.00056 2.14898 A3 1.85370 0.00974 0.00000 0.02909 0.02919 1.88289 A4 2.13942 0.00063 0.00000 -0.02936 -0.02875 2.11068 A5 2.06173 -0.00185 0.00000 0.00045 -0.00011 2.06161 A6 2.04429 0.00076 0.00000 0.01900 0.01823 2.06252 A7 1.68579 0.00470 0.00000 0.01688 0.01723 1.70302 A8 2.10332 -0.00108 0.00000 -0.01999 -0.01973 2.08358 A9 2.08873 0.00083 0.00000 0.01747 0.01708 2.10581 A10 1.60167 -0.00292 0.00000 0.00106 0.00114 1.60281 A11 1.73240 -0.00057 0.00000 -0.00541 -0.00577 1.72662 A12 2.03686 -0.00026 0.00000 -0.00255 -0.00255 2.03431 A13 1.71587 0.00160 0.00000 0.03050 0.03129 1.74716 A14 1.62490 0.00492 0.00000 0.02508 0.02277 1.64767 A15 1.82312 -0.01000 0.00000 -0.07653 -0.07746 1.74566 A16 2.14172 -0.00466 0.00000 0.03750 0.03668 2.17840 A17 2.15314 -0.00208 0.00000 -0.03348 -0.03428 2.11886 A18 1.86997 0.00855 0.00000 0.00765 0.00851 1.87848 A19 2.15198 -0.00005 0.00000 -0.03537 -0.03586 2.11611 A20 2.04574 -0.00079 0.00000 0.00385 0.00379 2.04953 A21 2.04171 0.00044 0.00000 0.01985 0.01965 2.06136 A22 2.09528 0.00022 0.00000 -0.00193 -0.00171 2.09356 A23 2.10168 -0.00046 0.00000 -0.00413 -0.00482 2.09685 A24 2.03784 -0.00008 0.00000 -0.00255 -0.00260 2.03524 A25 1.72436 0.00062 0.00000 0.02494 0.02513 1.74950 A26 1.63446 0.00482 0.00000 0.02860 0.02958 1.66404 A27 1.79956 -0.00986 0.00000 -0.02843 -0.02841 1.77115 A28 1.65338 0.00529 0.00000 0.05856 0.05964 1.71301 A29 1.63361 -0.00453 0.00000 -0.04350 -0.04354 1.59007 A30 1.71610 0.00004 0.00000 0.00899 0.00807 1.72417 D1 3.06992 -0.00152 0.00000 0.01242 0.01198 3.08191 D2 0.22866 0.00017 0.00000 0.04738 0.04675 0.27541 D3 -0.63946 0.00650 0.00000 -0.01147 -0.01143 -0.65089 D4 2.80246 0.00819 0.00000 0.02348 0.02333 2.82579 D5 -1.33298 0.00494 0.00000 0.03470 0.03485 -1.29813 D6 0.34214 0.00416 0.00000 0.04260 0.04270 0.38484 D7 3.12443 0.00249 0.00000 0.02597 0.02596 -3.13280 D8 1.51110 0.00284 0.00000 -0.00282 -0.00290 1.50820 D9 -3.09696 0.00206 0.00000 0.00508 0.00495 -3.09201 D10 -0.31468 0.00039 0.00000 -0.01155 -0.01178 -0.32647 D11 0.03327 -0.00024 0.00000 0.00144 0.00219 0.03546 D12 -2.12572 0.00323 0.00000 -0.04721 -0.04731 -2.17303 D13 2.26224 -0.00567 0.00000 -0.05145 -0.05078 2.21146 D14 -2.07841 0.00081 0.00000 0.01973 0.02012 -2.05829 D15 2.04578 0.00428 0.00000 -0.02892 -0.02938 2.01640 D16 0.15055 -0.00462 0.00000 -0.03316 -0.03285 0.11771 D17 2.15536 0.00172 0.00000 0.02277 0.02317 2.17853 D18 -0.00364 0.00520 0.00000 -0.02588 -0.02632 -0.02996 D19 -1.89886 -0.00371 0.00000 -0.03013 -0.02979 -1.92866 D20 1.35115 -0.00683 0.00000 -0.08231 -0.08179 1.26936 D21 -1.46696 -0.00548 0.00000 -0.04451 -0.04474 -1.51170 D22 3.08141 -0.00094 0.00000 -0.02186 -0.02053 3.06088 D23 0.26329 0.00040 0.00000 0.01593 0.01653 0.27982 D24 -0.62932 0.00562 0.00000 0.00654 0.00655 -0.62277 D25 2.83575 0.00697 0.00000 0.04433 0.04361 2.87936 D26 0.33628 0.00352 0.00000 0.05305 0.05293 0.38921 D27 3.13812 0.00240 0.00000 0.02332 0.02283 -3.12223 D28 -3.12809 0.00197 0.00000 0.01263 0.01282 -3.11527 D29 -0.32626 0.00085 0.00000 -0.01710 -0.01727 -0.34353 D30 1.31600 -0.00635 0.00000 -0.02883 -0.02851 1.28749 D31 -1.52526 -0.00466 0.00000 0.00612 0.00626 -1.51901 D32 0.02817 0.00046 0.00000 -0.00146 -0.00241 0.02576 D33 -2.07627 0.00019 0.00000 -0.00085 -0.00073 -2.07700 D34 2.15232 0.00117 0.00000 0.00905 0.00922 2.16155 D35 -2.15767 0.00500 0.00000 0.03093 0.02975 -2.12792 D36 2.02107 0.00474 0.00000 0.03154 0.03144 2.05251 D37 -0.03352 0.00571 0.00000 0.04144 0.04139 0.00787 D38 2.24789 -0.00499 0.00000 -0.00279 -0.00362 2.24427 D39 0.14345 -0.00525 0.00000 -0.00218 -0.00194 0.14151 D40 -1.91115 -0.00428 0.00000 0.00772 0.00802 -1.90313 D41 -1.35546 0.00563 0.00000 0.06933 0.06870 -1.28676 D42 1.46335 0.00407 0.00000 0.02891 0.02859 1.49194 Item Value Threshold Converged? Maximum Force 0.010002 0.000450 NO RMS Force 0.004109 0.000300 NO Maximum Displacement 0.153541 0.001800 NO RMS Displacement 0.042119 0.001200 NO Predicted change in Energy=-8.085749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018401 -0.456343 0.153913 2 6 0 0.104711 0.337763 1.267806 3 6 0 1.260265 0.336723 2.012020 4 6 0 0.955754 -1.710267 3.045182 5 6 0 -0.220776 -2.102552 2.459881 6 6 0 -0.263094 -2.512845 1.143937 7 1 0 -0.937616 -0.503930 -0.404561 8 1 0 0.795406 -0.642868 -0.530598 9 1 0 -0.795002 0.712214 1.726228 10 1 0 2.178232 0.010616 1.559495 11 1 0 1.348605 0.952561 2.885571 12 1 0 1.043940 -1.313677 4.042010 13 1 0 1.891068 -2.185453 2.799086 14 1 0 -1.138950 -1.770155 2.918394 15 1 0 0.628457 -2.872339 0.665526 16 1 0 -1.195586 -2.798923 0.698967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373506 0.000000 3 C 2.390921 1.374467 0.000000 4 C 3.298597 2.842141 2.313075 0.000000 5 C 2.840502 2.735347 2.888620 1.371382 0.000000 6 C 2.295479 2.876906 3.345777 2.396759 1.379073 7 H 1.076622 2.142826 3.373017 4.115923 3.357750 8 H 1.079643 2.161701 2.764163 3.735138 3.479407 9 H 2.107323 1.076963 2.108743 3.266986 2.964944 10 H 2.649322 2.119338 1.074145 2.581309 3.321358 11 H 3.363877 2.131294 1.072452 2.696379 3.460908 12 H 4.120788 3.362382 2.625162 1.076442 2.173698 13 H 3.692267 3.450001 2.716387 1.077579 2.140519 14 H 3.259462 2.952025 3.319139 2.099392 1.078780 15 H 2.552883 3.307840 3.536991 2.668389 2.129197 16 H 2.677785 3.442840 4.193756 3.364247 2.129790 6 7 8 9 10 6 C 0.000000 7 H 2.624607 0.000000 8 H 2.724207 1.743145 0.000000 9 H 3.320089 2.457561 3.075534 0.000000 10 H 3.535621 3.718976 2.589930 3.059438 0.000000 11 H 4.199988 4.262997 3.810726 2.448856 1.825930 12 H 3.397819 4.935002 4.628229 3.584521 3.033686 13 H 2.736260 4.592639 3.829732 4.094200 2.538063 14 H 2.113626 3.561726 4.111941 2.775196 4.002680 15 H 1.073767 3.034309 2.535572 4.000043 3.392994 16 H 1.072091 2.559554 3.181895 3.680192 4.473998 11 12 13 14 15 11 H 0.000000 12 H 2.562422 0.000000 13 H 3.185730 1.738528 0.000000 14 H 3.688115 2.497177 3.060673 0.000000 15 H 4.480745 3.742018 2.572563 3.068217 0.000000 16 H 5.032671 4.289215 3.783421 2.446922 1.825826 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 -1.100404 -1.222446 -0.177189 2 6 0 -1.363033 -0.028636 0.449197 3 6 0 -1.201950 1.166077 -0.211009 4 6 0 1.110045 1.225949 -0.173430 5 6 0 1.371674 0.030419 0.445396 6 6 0 1.194195 -1.169028 -0.211620 7 1 0 -1.170993 -2.160375 0.346663 8 1 0 -1.326692 -1.405562 -1.216848 9 1 0 -1.389054 -0.015199 1.525762 10 1 0 -1.219284 1.181246 -1.284907 11 1 0 -1.400613 2.095985 0.284931 12 1 0 1.160039 2.189195 0.304467 13 1 0 1.310888 1.371125 -1.222127 14 1 0 1.385895 0.021822 1.524048 15 1 0 1.199473 -1.198255 -1.284976 16 1 0 1.387176 -2.093992 0.294917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5192979 3.5186373 2.3029032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1838704807 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) = -231.589647921 A.U. after 14 cycles Convg = 0.3117D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016493122 -0.009734704 -0.020169175 2 6 0.009772839 0.000863079 -0.000907354 3 6 -0.003935637 -0.007729069 0.003917187 4 6 0.016273809 0.005097831 0.014780900 5 6 0.003746617 -0.000089902 0.000831810 6 6 0.000320373 0.014128468 -0.003976519 7 1 -0.004570691 0.004827723 0.007100386 8 1 0.007666343 -0.006128826 0.014480546 9 1 0.001502329 0.001194417 -0.001350218 10 1 0.000491617 0.001357460 0.000595009 11 1 0.000651338 -0.001144501 0.000761055 12 1 -0.014315940 -0.000342400 0.000333581 13 1 -0.001614221 0.004479513 -0.015056352 14 1 0.000787994 -0.004040442 -0.000953398 15 1 -0.000718437 -0.002693047 0.001070076 16 1 0.000434790 -0.000045599 -0.001457533 ------------------------------------------------------------------- Cartesian Forces: Max 0.020169175 RMS 0.007353168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009937472 RMS 0.003695723 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 20 21 22 Eigenvalues --- -0.28640 -0.02025 -0.01149 -0.00564 -0.00110 Eigenvalues --- 0.00595 0.00931 0.01258 0.01479 0.02051 Eigenvalues --- 0.02455 0.02862 0.03100 0.03466 0.03949 Eigenvalues --- 0.04717 0.05017 0.06028 0.06033 0.06795 Eigenvalues --- 0.08864 0.09725 0.09926 0.11432 0.13027 Eigenvalues --- 0.13097 0.13940 0.25410 0.31690 0.31743 Eigenvalues --- 0.33110 0.33700 0.35365 0.38095 0.38170 Eigenvalues --- 0.38544 0.38678 0.39513 0.40285 0.40601 Eigenvalues --- 0.46746 0.641181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26036 0.02884 -0.01261 -0.25971 0.03890 R6 R7 R8 R9 R10 1 0.44451 0.00251 0.00507 -0.25802 -0.02801 R11 R12 R13 R14 R15 1 0.01161 0.24112 -0.04492 -0.00210 -0.00501 R16 A1 A2 A3 A4 1 -0.39947 -0.10695 0.02242 0.02097 -0.07800 A5 A6 A7 A8 A9 1 0.04705 0.03144 0.02199 0.02520 -0.01704 A10 A11 A12 A13 A14 1 -0.14522 0.07993 0.00656 -0.16430 -0.04543 A15 A16 A17 A18 A19 1 0.14441 0.10289 -0.02612 -0.03236 0.07117 A20 A21 A22 A23 A24 1 -0.04451 -0.02813 -0.02822 0.02275 -0.00698 A25 A26 A27 A28 A29 1 0.16842 0.02702 -0.09743 -0.04155 0.15940 A30 D1 D2 D3 D4 1 -0.08089 0.04567 0.03734 -0.08063 -0.08896 D5 D6 D7 D8 D9 1 0.15148 0.00014 0.04636 0.16271 0.01137 D10 D11 D12 D13 D14 1 0.05759 0.02810 -0.02889 -0.00647 0.02500 D15 D16 D17 D18 D19 1 -0.03199 -0.00957 0.03702 -0.01997 0.00245 D20 D21 D22 D23 D24 1 0.09665 0.10794 -0.04959 -0.03830 0.04395 D25 D26 D27 D28 D29 1 0.05524 0.00057 -0.03939 -0.01388 -0.05383 D30 D31 D32 D33 D34 1 -0.06532 -0.07365 -0.03769 -0.03289 -0.04690 D35 D36 D37 D38 D39 1 0.02734 0.03214 0.01813 0.01559 0.02040 D40 D41 D42 1 0.00639 -0.15579 -0.17023 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03745 0.26036 -0.00080 -0.28640 2 R2 0.00208 0.02884 0.00273 -0.02025 3 R3 0.00216 -0.01261 -0.00771 -0.01149 4 R4 -0.04835 -0.25971 -0.00121 -0.00564 5 R5 0.00000 0.03890 -0.02122 -0.00110 6 R6 0.34271 0.44451 -0.00763 0.00595 7 R7 -0.00250 0.00251 0.00734 0.00931 8 R8 -0.00305 0.00507 0.01083 0.01258 9 R9 -0.03247 -0.25802 0.00422 0.01479 10 R10 -0.00251 -0.02801 0.00741 0.02051 11 R11 -0.00241 0.01161 0.00262 0.02455 12 R12 0.02978 0.24112 0.00008 0.02862 13 R13 0.00016 -0.04492 -0.00818 0.03100 14 R14 0.00153 -0.00210 -0.00530 0.03466 15 R15 0.00183 -0.00501 0.00412 0.03949 16 R16 -0.35673 -0.39947 -0.00590 0.04717 17 A1 0.04117 -0.10695 0.00727 0.05017 18 A2 0.04224 0.02242 -0.00205 0.06028 19 A3 -0.23469 0.02097 0.00042 0.06033 20 A4 -0.03230 -0.07800 -0.00978 0.06795 21 A5 0.00325 0.04705 -0.00108 0.08864 22 A6 0.02158 0.03144 -0.00392 0.09725 23 A7 -0.05391 0.02199 0.00137 0.09926 24 A8 -0.00455 0.02520 -0.00350 0.11432 25 A9 0.02416 -0.01704 -0.00007 0.13027 26 A10 -0.02327 -0.14522 -0.00054 0.13097 27 A11 -0.01358 0.07993 0.00206 0.13940 28 A12 0.01354 0.00656 -0.00107 0.25410 29 A13 -0.09145 -0.16430 0.00041 0.31690 30 A14 0.07710 -0.04543 -0.00137 0.31743 31 A15 -0.11180 0.14441 0.00065 0.33110 32 A16 -0.11084 0.10289 0.00036 0.33700 33 A17 -0.09409 -0.02612 -0.00023 0.35365 34 A18 0.27668 -0.03236 -0.00012 0.38095 35 A19 0.01502 0.07117 -0.00050 0.38170 36 A20 -0.01392 -0.04451 0.00052 0.38544 37 A21 0.03375 -0.02813 -0.00049 0.38678 38 A22 -0.00322 -0.02822 0.00116 0.39513 39 A23 -0.00892 0.02275 -0.00038 0.40285 40 A24 -0.01191 -0.00698 0.00175 0.40601 41 A25 0.12041 0.16842 0.00358 0.46746 42 A26 0.08264 0.02702 -0.00408 0.64118 43 A27 0.06435 -0.09743 0.000001000.00000 44 A28 -0.00120 -0.04155 0.000001000.00000 45 A29 0.03018 0.15940 0.000001000.00000 46 A30 0.03874 -0.08089 0.000001000.00000 47 D1 0.20851 0.04567 0.000001000.00000 48 D2 0.22918 0.03734 0.000001000.00000 49 D3 -0.17948 -0.08063 0.000001000.00000 50 D4 -0.15880 -0.08896 0.000001000.00000 51 D5 0.07930 0.15148 0.000001000.00000 52 D6 0.01995 0.00014 0.000001000.00000 53 D7 0.12343 0.04636 0.000001000.00000 54 D8 0.05519 0.16271 0.000001000.00000 55 D9 -0.00416 0.01137 0.000001000.00000 56 D10 0.09932 0.05759 0.000001000.00000 57 D11 0.00700 0.02810 0.000001000.00000 58 D12 0.12173 -0.02889 0.000001000.00000 59 D13 -0.16255 -0.00647 0.000001000.00000 60 D14 0.02175 0.02500 0.000001000.00000 61 D15 0.13647 -0.03199 0.000001000.00000 62 D16 -0.14780 -0.00957 0.000001000.00000 63 D17 0.01403 0.03702 0.000001000.00000 64 D18 0.12876 -0.01997 0.000001000.00000 65 D19 -0.15551 0.00245 0.000001000.00000 66 D20 0.03860 0.09665 0.000001000.00000 67 D21 -0.07579 0.10794 0.000001000.00000 68 D22 0.02971 -0.04959 0.000001000.00000 69 D23 -0.08468 -0.03830 0.000001000.00000 70 D24 0.27774 0.04395 0.000001000.00000 71 D25 0.16336 0.05524 0.000001000.00000 72 D26 -0.05457 0.00057 0.000001000.00000 73 D27 -0.13141 -0.03939 0.000001000.00000 74 D28 0.05105 -0.01388 0.000001000.00000 75 D29 -0.02580 -0.05383 0.000001000.00000 76 D30 0.01389 -0.06532 0.000001000.00000 77 D31 0.03456 -0.07365 0.000001000.00000 78 D32 -0.00573 -0.03769 0.000001000.00000 79 D33 -0.00769 -0.03289 0.000001000.00000 80 D34 -0.00503 -0.04690 0.000001000.00000 81 D35 -0.09943 0.02734 0.000001000.00000 82 D36 -0.10139 0.03214 0.000001000.00000 83 D37 -0.09874 0.01813 0.000001000.00000 84 D38 0.11184 0.01559 0.000001000.00000 85 D39 0.10988 0.02040 0.000001000.00000 86 D40 0.11254 0.00639 0.000001000.00000 87 D41 -0.08857 -0.15579 0.000001000.00000 88 D42 0.01705 -0.17023 0.000001000.00000 RFO step: Lambda0=2.236293766D-06 Lambda=-3.06097905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.04033583 RMS(Int)= 0.00134610 Iteration 2 RMS(Cart)= 0.00127499 RMS(Int)= 0.00046190 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00046190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59555 0.00350 0.00000 -0.00246 -0.00241 2.59314 R2 2.03452 0.00001 0.00000 -0.00193 -0.00193 2.03259 R3 2.04023 -0.00234 0.00000 -0.00417 -0.00417 2.03605 R4 2.59737 0.00041 0.00000 -0.00747 -0.00742 2.58994 R5 2.03517 -0.00141 0.00000 -0.00240 -0.00240 2.03277 R6 4.37108 -0.00722 0.00000 -0.05106 -0.05104 4.32004 R7 2.02984 -0.00024 0.00000 0.00025 0.00025 2.03009 R8 2.02664 0.00002 0.00000 -0.00034 -0.00034 2.02630 R9 2.59154 0.00078 0.00000 -0.00224 -0.00227 2.58926 R10 2.03418 -0.00099 0.00000 -0.00198 -0.00198 2.03220 R11 2.03633 0.00006 0.00000 0.00284 0.00284 2.03917 R12 2.60607 0.00046 0.00000 0.01728 0.01722 2.62329 R13 2.03860 -0.00232 0.00000 0.00238 0.00238 2.04098 R14 2.02913 -0.00017 0.00000 0.00101 0.00101 2.03013 R15 2.02596 0.00024 0.00000 0.00048 0.00048 2.02644 R16 4.33783 -0.00994 0.00000 -0.13533 -0.13535 4.20247 A1 2.12089 -0.00259 0.00000 -0.00289 -0.00336 2.11753 A2 2.14898 -0.00261 0.00000 -0.01984 -0.02060 2.12838 A3 1.88289 0.00740 0.00000 0.02894 0.03000 1.91289 A4 2.11068 0.00637 0.00000 0.04552 0.04550 2.15617 A5 2.06161 -0.00378 0.00000 -0.01674 -0.01671 2.04490 A6 2.06252 -0.00272 0.00000 -0.02535 -0.02541 2.03711 A7 1.70302 0.00237 0.00000 -0.00124 -0.00165 1.70137 A8 2.08358 0.00044 0.00000 0.00984 0.00987 2.09346 A9 2.10581 -0.00014 0.00000 -0.00672 -0.00668 2.09914 A10 1.60281 -0.00282 0.00000 -0.00363 -0.00344 1.59936 A11 1.72662 0.00077 0.00000 0.00981 0.00996 1.73658 A12 2.03431 -0.00047 0.00000 -0.00477 -0.00479 2.02952 A13 1.74716 0.00010 0.00000 0.00552 0.00500 1.75216 A14 1.64767 0.00530 0.00000 0.05043 0.05146 1.69913 A15 1.74566 -0.00830 0.00000 -0.09820 -0.09802 1.64764 A16 2.17840 -0.00650 0.00000 -0.04441 -0.04480 2.13360 A17 2.11886 -0.00033 0.00000 0.00331 0.00174 2.12061 A18 1.87848 0.00823 0.00000 0.06041 0.06209 1.94056 A19 2.11611 0.00485 0.00000 0.01772 0.01738 2.13349 A20 2.04953 -0.00146 0.00000 0.00598 0.00608 2.05561 A21 2.06136 -0.00325 0.00000 -0.01899 -0.01891 2.04246 A22 2.09356 -0.00059 0.00000 -0.00406 -0.00423 2.08933 A23 2.09685 0.00020 0.00000 -0.00577 -0.00627 2.09059 A24 2.03524 -0.00042 0.00000 -0.00426 -0.00442 2.03082 A25 1.74950 -0.00024 0.00000 0.00469 0.00390 1.75340 A26 1.66404 0.00449 0.00000 0.04656 0.04687 1.71092 A27 1.77115 -0.00785 0.00000 -0.05944 -0.05991 1.71124 A28 1.71301 0.00354 0.00000 0.03065 0.03025 1.74326 A29 1.59007 -0.00172 0.00000 -0.00667 -0.00657 1.58350 A30 1.72417 0.00025 0.00000 0.01422 0.01448 1.73865 D1 3.08191 -0.00131 0.00000 0.03089 0.03077 3.11268 D2 0.27541 -0.00030 0.00000 0.02458 0.02449 0.29989 D3 -0.65089 0.00557 0.00000 0.05298 0.05276 -0.59813 D4 2.82579 0.00658 0.00000 0.04667 0.04648 2.87227 D5 -1.29813 0.00457 0.00000 0.01597 0.01600 -1.28213 D6 0.38484 0.00275 0.00000 0.01296 0.01295 0.39779 D7 -3.13280 0.00214 0.00000 0.00701 0.00713 -3.12566 D8 1.50820 0.00336 0.00000 0.02390 0.02380 1.53200 D9 -3.09201 0.00154 0.00000 0.02089 0.02075 -3.07127 D10 -0.32647 0.00094 0.00000 0.01494 0.01493 -0.31153 D11 0.03546 -0.00069 0.00000 0.00218 0.00191 0.03737 D12 -2.17303 0.00457 0.00000 0.03309 0.03234 -2.14069 D13 2.21146 -0.00382 0.00000 -0.02570 -0.02460 2.18686 D14 -2.05829 -0.00092 0.00000 -0.00705 -0.00734 -2.06563 D15 2.01640 0.00434 0.00000 0.02386 0.02309 2.03950 D16 0.11771 -0.00405 0.00000 -0.03492 -0.03385 0.08386 D17 2.17853 0.00001 0.00000 -0.00263 -0.00294 2.17559 D18 -0.02996 0.00527 0.00000 0.02828 0.02749 -0.00247 D19 -1.92866 -0.00312 0.00000 -0.03051 -0.02945 -1.95810 D20 1.26936 -0.00490 0.00000 -0.05195 -0.05166 1.21770 D21 -1.51170 -0.00460 0.00000 -0.06247 -0.06221 -1.57391 D22 3.06088 -0.00033 0.00000 0.00092 0.00053 3.06141 D23 0.27982 -0.00002 0.00000 -0.00960 -0.01002 0.26980 D24 -0.62277 0.00541 0.00000 0.06417 0.06431 -0.55845 D25 2.87936 0.00571 0.00000 0.05364 0.05376 2.93312 D26 0.38921 0.00328 0.00000 0.03333 0.03339 0.42259 D27 -3.12223 0.00069 0.00000 -0.01112 -0.01080 -3.13303 D28 -3.11527 0.00335 0.00000 0.04896 0.04877 -3.06650 D29 -0.34353 0.00075 0.00000 0.00452 0.00459 -0.33895 D30 1.28749 -0.00578 0.00000 -0.02798 -0.02799 1.25950 D31 -1.51901 -0.00477 0.00000 -0.03430 -0.03428 -1.55329 D32 0.02576 0.00106 0.00000 0.02364 0.02340 0.04916 D33 -2.07700 0.00159 0.00000 0.02568 0.02561 -2.05139 D34 2.16155 0.00231 0.00000 0.02980 0.02990 2.19145 D35 -2.12792 0.00257 0.00000 0.01263 0.01194 -2.11598 D36 2.05251 0.00310 0.00000 0.01466 0.01415 2.06665 D37 0.00787 0.00382 0.00000 0.01878 0.01844 0.02631 D38 2.24427 -0.00486 0.00000 -0.01873 -0.01836 2.22590 D39 0.14151 -0.00433 0.00000 -0.01669 -0.01616 0.12535 D40 -1.90313 -0.00362 0.00000 -0.01257 -0.01187 -1.91500 D41 -1.28676 0.00331 0.00000 0.02376 0.02407 -1.26270 D42 1.49194 0.00337 0.00000 0.03939 0.03945 1.53139 Item Value Threshold Converged? Maximum Force 0.009937 0.000450 NO RMS Force 0.003696 0.000300 NO Maximum Displacement 0.179541 0.001800 NO RMS Displacement 0.040362 0.001200 NO Predicted change in Energy=-9.256305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040398 -0.485428 0.156215 2 6 0 0.129431 0.311166 1.260578 3 6 0 1.271104 0.321086 2.018772 4 6 0 0.957550 -1.692222 3.055298 5 6 0 -0.207200 -2.098496 2.458900 6 6 0 -0.263437 -2.475200 1.123987 7 1 0 -0.962189 -0.483791 -0.398052 8 1 0 0.776893 -0.728771 -0.502331 9 1 0 -0.757638 0.713754 1.716815 10 1 0 2.200681 -0.008195 1.592713 11 1 0 1.341983 0.954795 2.880835 12 1 0 0.988278 -1.331880 4.068058 13 1 0 1.914092 -2.090444 2.753866 14 1 0 -1.138053 -1.817794 2.929221 15 1 0 0.624084 -2.828873 0.632724 16 1 0 -1.198165 -2.779178 0.695257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372232 0.000000 3 C 2.416531 1.370538 0.000000 4 C 3.294986 2.814314 2.286069 0.000000 5 C 2.816411 2.712151 2.869403 1.370179 0.000000 6 C 2.223853 2.817240 3.312805 2.415332 1.388186 7 H 1.075599 2.138842 3.387693 4.131746 3.367410 8 H 1.077433 2.146747 2.775320 3.690203 3.407855 9 H 2.094741 1.075696 2.088340 3.243782 2.960138 10 H 2.704387 2.121882 1.074275 2.553523 3.304168 11 H 3.377688 2.123623 1.072270 2.680471 3.449722 12 H 4.132454 3.364397 2.647992 1.075395 2.146220 13 H 3.625451 3.344048 2.601782 1.079081 2.141717 14 H 3.266436 2.987198 3.347799 2.103143 1.080038 15 H 2.482002 3.240174 3.501715 2.696672 2.135276 16 H 2.625316 3.410620 4.178591 3.376148 2.134426 6 7 8 9 10 6 C 0.000000 7 H 2.602031 0.000000 8 H 2.603308 1.759344 0.000000 9 H 3.281022 2.438979 3.059456 0.000000 10 H 3.518195 3.767370 2.633554 3.047666 0.000000 11 H 4.174776 4.257915 3.820933 2.412769 1.823177 12 H 3.397282 4.946687 4.614854 3.572280 3.057679 13 H 2.747031 4.559486 3.708125 4.009631 2.401285 14 H 2.110925 3.589044 4.077810 2.832556 4.025921 15 H 1.074299 3.013000 2.392098 3.954063 3.370973 16 H 1.072347 2.553392 3.088567 3.665817 4.476151 11 12 13 14 15 11 H 0.000000 12 H 2.600671 0.000000 13 H 3.101114 1.777540 0.000000 14 H 3.720237 2.460558 3.069312 0.000000 15 H 4.459319 3.764989 2.590105 3.066154 0.000000 16 H 5.017136 4.272118 3.794518 2.432790 1.823999 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 -1.097220 1.218733 0.156176 2 6 0 -1.342179 0.003548 -0.432332 3 6 0 -1.164650 -1.196349 0.205715 4 6 0 1.121024 -1.217691 0.168972 5 6 0 1.369937 -0.008700 -0.425817 6 6 0 1.125694 1.197157 0.217080 7 1 0 -1.223700 2.138618 -0.386711 8 1 0 -1.275173 1.390532 1.204832 9 1 0 -1.385716 -0.021860 -1.506846 10 1 0 -1.178497 -1.240202 1.279005 11 1 0 -1.358508 -2.116464 -0.309621 12 1 0 1.241577 -2.149858 -0.353528 13 1 0 1.219754 -1.352572 1.235027 14 1 0 1.446583 0.016103 -1.502846 15 1 0 1.110296 1.234622 1.290615 16 1 0 1.327749 2.120899 -0.288688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4859952 3.6320459 2.3304543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1442091794 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) = -231.596944549 A.U. after 14 cycles Convg = 0.5903D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008348826 -0.017974332 -0.015728874 2 6 0.006569966 0.012817826 0.005160735 3 6 -0.003910561 -0.004934096 -0.002451006 4 6 0.007386779 -0.000210865 0.007484456 5 6 0.002603666 -0.005053620 0.000279151 6 6 0.002814980 0.017152679 -0.002685666 7 1 -0.003446101 0.003935745 0.005964443 8 1 0.005540402 -0.003264926 0.009448967 9 1 -0.000419416 0.001956087 -0.001086979 10 1 0.000152064 0.000901455 0.000314976 11 1 0.000325385 -0.001341061 0.001140080 12 1 -0.006949868 -0.000113991 -0.000673996 13 1 -0.004203682 0.003328432 -0.007768058 14 1 0.002558482 -0.003046821 -0.000049001 15 1 -0.001105276 -0.003649863 0.001711511 16 1 0.000432007 -0.000502648 -0.001060738 ------------------------------------------------------------------- Cartesian Forces: Max 0.017974332 RMS 0.006034484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008720225 RMS 0.002753819 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 21 22 23 Eigenvalues --- -0.28575 -0.01996 -0.01124 -0.00586 0.00025 Eigenvalues --- 0.00531 0.01093 0.01344 0.01986 0.02310 Eigenvalues --- 0.02661 0.02820 0.03265 0.03674 0.04473 Eigenvalues --- 0.04746 0.05115 0.06021 0.06111 0.06909 Eigenvalues --- 0.08780 0.09892 0.10035 0.11273 0.12916 Eigenvalues --- 0.13223 0.14818 0.25418 0.31688 0.31769 Eigenvalues --- 0.32998 0.33700 0.35360 0.38094 0.38169 Eigenvalues --- 0.38563 0.38678 0.39647 0.40423 0.40554 Eigenvalues --- 0.46763 0.636321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.25476 -0.02827 0.01316 0.26333 -0.03778 R6 R7 R8 R9 R10 1 -0.43143 -0.00267 -0.00494 0.25339 0.02832 R11 R12 R13 R14 R15 1 -0.01293 -0.24823 0.04331 0.00176 0.00492 R16 A1 A2 A3 A4 1 0.44398 0.11460 -0.02339 -0.02966 0.06793 A5 A6 A7 A8 A9 1 -0.04387 -0.02411 -0.02007 -0.02632 0.01762 A10 A11 A12 A13 A14 1 0.14166 -0.08083 -0.00570 0.16082 0.03660 A15 A16 A17 A18 A19 1 -0.11117 -0.09730 0.03354 0.02020 -0.07481 A20 A21 A22 A23 A24 1 0.04351 0.03196 0.03239 -0.02361 0.00947 A25 A26 A27 A28 A29 1 -0.16705 -0.04356 0.10642 0.02934 -0.15277 A30 D1 D2 D3 D4 1 0.07615 -0.04956 -0.04351 0.07130 0.07735 D5 D6 D7 D8 D9 1 -0.15361 -0.00485 -0.04932 -0.16316 -0.01441 D10 D11 D12 D13 D14 1 -0.05887 -0.02476 0.02075 0.01419 -0.01980 D15 D16 D17 D18 D19 1 0.02570 0.01914 -0.03316 0.01234 0.00578 D20 D21 D22 D23 D24 1 -0.07948 -0.08904 0.04373 0.03417 -0.06185 D25 D26 D27 D28 D29 1 -0.07141 -0.01073 0.04115 0.00115 0.05303 D30 D31 D32 D33 D34 1 0.07644 0.08250 0.02910 0.02455 0.03728 D35 D36 D37 D38 D39 1 -0.02910 -0.03364 -0.02092 -0.01148 -0.01602 D40 D41 D42 1 -0.00330 0.14372 0.15561 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03727 -0.25476 -0.00899 -0.28575 2 R2 0.00202 -0.02827 -0.00912 -0.01996 3 R3 0.00199 0.01316 0.00054 -0.01124 4 R4 -0.04931 0.26333 -0.00265 -0.00586 5 R5 -0.00010 -0.03778 0.00806 0.00025 6 R6 0.34109 -0.43143 -0.00272 0.00531 7 R7 -0.00246 -0.00267 -0.00057 0.01093 8 R8 -0.00301 -0.00494 0.00591 0.01344 9 R9 -0.03150 0.25339 0.00182 0.01986 10 R10 -0.00258 0.02832 0.00519 0.02310 11 R11 -0.00228 -0.01293 0.00349 0.02661 12 R12 0.03050 -0.24823 -0.00035 0.02820 13 R13 0.00024 0.04331 -0.00365 0.03265 14 R14 0.00162 0.00176 -0.00359 0.03674 15 R15 0.00190 0.00492 0.00917 0.04473 16 R16 -0.36139 0.44398 -0.00708 0.04746 17 A1 0.03639 0.11460 -0.00428 0.05115 18 A2 0.05000 -0.02339 -0.00051 0.06021 19 A3 -0.23756 -0.02966 -0.00217 0.06111 20 A4 -0.02979 0.06793 -0.00885 0.06909 21 A5 0.00241 -0.04387 0.00038 0.08780 22 A6 0.02071 -0.02411 -0.00355 0.09892 23 A7 -0.05636 -0.02007 0.00008 0.10035 24 A8 -0.00426 -0.02632 -0.00319 0.11273 25 A9 0.02453 0.01762 -0.00017 0.12916 26 A10 -0.02201 0.14166 -0.00085 0.13223 27 A11 -0.01208 -0.08083 -0.00211 0.14818 28 A12 0.01325 -0.00570 -0.00071 0.25418 29 A13 -0.09084 0.16082 -0.00133 0.31688 30 A14 0.06740 0.03660 -0.00090 0.31769 31 A15 -0.11357 -0.11117 -0.00050 0.32998 32 A16 -0.10745 -0.09730 -0.00085 0.33700 33 A17 -0.10231 0.03354 -0.00128 0.35360 34 A18 0.27966 0.02020 -0.00018 0.38094 35 A19 0.01428 -0.07481 -0.00039 0.38169 36 A20 -0.01094 0.04351 0.00146 0.38563 37 A21 0.03005 0.03196 -0.00051 0.38678 38 A22 -0.00518 0.03239 0.00373 0.39647 39 A23 -0.00927 -0.02361 -0.00392 0.40423 40 A24 -0.01330 0.00947 0.00327 0.40554 41 A25 0.12026 -0.16705 0.00021 0.46763 42 A26 0.08994 -0.04356 -0.00269 0.63632 43 A27 0.06540 0.10642 0.000001000.00000 44 A28 -0.00184 0.02934 0.000001000.00000 45 A29 0.03283 -0.15277 0.000001000.00000 46 A30 0.03883 0.07615 0.000001000.00000 47 D1 0.21658 -0.04956 0.000001000.00000 48 D2 0.23596 -0.04351 0.000001000.00000 49 D3 -0.17437 0.07130 0.000001000.00000 50 D4 -0.15498 0.07735 0.000001000.00000 51 D5 0.07902 -0.15361 0.000001000.00000 52 D6 0.01895 -0.00485 0.000001000.00000 53 D7 0.12235 -0.04932 0.000001000.00000 54 D8 0.05660 -0.16316 0.000001000.00000 55 D9 -0.00346 -0.01441 0.000001000.00000 56 D10 0.09993 -0.05887 0.000001000.00000 57 D11 0.00137 -0.02476 0.000001000.00000 58 D12 0.11957 0.02075 0.000001000.00000 59 D13 -0.15471 0.01419 0.000001000.00000 60 D14 0.01564 -0.01980 0.000001000.00000 61 D15 0.13384 0.02570 0.000001000.00000 62 D16 -0.14043 0.01914 0.000001000.00000 63 D17 0.00798 -0.03316 0.000001000.00000 64 D18 0.12618 0.01234 0.000001000.00000 65 D19 -0.14809 0.00578 0.000001000.00000 66 D20 0.04407 -0.07948 0.000001000.00000 67 D21 -0.07098 -0.08904 0.000001000.00000 68 D22 0.02390 0.04373 0.000001000.00000 69 D23 -0.09115 0.03417 0.000001000.00000 70 D24 0.27455 -0.06185 0.000001000.00000 71 D25 0.15951 -0.07141 0.000001000.00000 72 D26 -0.05488 -0.01073 0.000001000.00000 73 D27 -0.13349 0.04115 0.000001000.00000 74 D28 0.05164 0.00115 0.000001000.00000 75 D29 -0.02697 0.05303 0.000001000.00000 76 D30 0.01011 0.07644 0.000001000.00000 77 D31 0.02949 0.08250 0.000001000.00000 78 D32 -0.00142 0.02910 0.000001000.00000 79 D33 -0.00278 0.02455 0.000001000.00000 80 D34 0.00043 0.03728 0.000001000.00000 81 D35 -0.10406 -0.02910 0.000001000.00000 82 D36 -0.10542 -0.03364 0.000001000.00000 83 D37 -0.10221 -0.02092 0.000001000.00000 84 D38 0.10876 -0.01148 0.000001000.00000 85 D39 0.10740 -0.01602 0.000001000.00000 86 D40 0.11061 -0.00330 0.000001000.00000 87 D41 -0.09116 0.14372 0.000001000.00000 88 D42 0.01536 0.15561 0.000001000.00000 RFO step: Lambda0=2.827140661D-04 Lambda=-2.50710331D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.163 Iteration 1 RMS(Cart)= 0.03999217 RMS(Int)= 0.00180891 Iteration 2 RMS(Cart)= 0.00179196 RMS(Int)= 0.00054548 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00054547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59314 0.00872 0.00000 0.01354 0.01386 2.60700 R2 2.03259 -0.00011 0.00000 -0.00092 -0.00092 2.03167 R3 2.03605 -0.00084 0.00000 -0.00540 -0.00540 2.03065 R4 2.58994 -0.00297 0.00000 0.00260 0.00258 2.59252 R5 2.03277 0.00062 0.00000 0.00184 0.00184 2.03461 R6 4.32004 -0.00025 0.00000 -0.09779 -0.09805 4.22199 R7 2.03009 -0.00027 0.00000 -0.00108 -0.00108 2.02901 R8 2.02630 0.00015 0.00000 0.00020 0.00020 2.02650 R9 2.58926 -0.00328 0.00000 0.00993 0.00984 2.59910 R10 2.03220 -0.00087 0.00000 0.00019 0.00019 2.03239 R11 2.03917 -0.00278 0.00000 0.00098 0.00098 2.04015 R12 2.62329 -0.00237 0.00000 -0.00379 -0.00400 2.61929 R13 2.04098 -0.00302 0.00000 -0.00099 -0.00099 2.03998 R14 2.03013 -0.00049 0.00000 0.00089 0.00089 2.03103 R15 2.02644 0.00019 0.00000 0.00129 0.00129 2.02773 R16 4.20247 -0.00838 0.00000 -0.09840 -0.09813 4.10434 A1 2.11753 -0.00305 0.00000 0.05094 0.05041 2.16794 A2 2.12838 -0.00200 0.00000 -0.04189 -0.04163 2.08675 A3 1.91289 0.00587 0.00000 0.00135 0.00117 1.91406 A4 2.15617 -0.00319 0.00000 -0.04398 -0.04427 2.11190 A5 2.04490 0.00030 0.00000 -0.00087 -0.00142 2.04348 A6 2.03711 0.00226 0.00000 0.02776 0.02689 2.06400 A7 1.70137 0.00252 0.00000 0.04169 0.04270 1.74407 A8 2.09346 0.00054 0.00000 -0.00200 -0.00194 2.09152 A9 2.09914 -0.00042 0.00000 -0.00024 -0.00047 2.09866 A10 1.59936 -0.00322 0.00000 -0.02975 -0.02987 1.56949 A11 1.73658 0.00069 0.00000 -0.00006 -0.00087 1.73571 A12 2.02952 -0.00016 0.00000 -0.00295 -0.00303 2.02649 A13 1.75216 0.00115 0.00000 0.03403 0.03517 1.78733 A14 1.69913 0.00230 0.00000 0.01400 0.01439 1.71352 A15 1.64764 -0.00498 0.00000 -0.00288 -0.00352 1.64412 A16 2.13360 -0.00224 0.00000 -0.03668 -0.03756 2.09605 A17 2.12061 -0.00183 0.00000 0.00609 0.00578 2.12639 A18 1.94056 0.00478 0.00000 0.01032 0.01011 1.95067 A19 2.13349 -0.00124 0.00000 -0.05570 -0.05526 2.07823 A20 2.05561 -0.00022 0.00000 0.01436 0.01374 2.06935 A21 2.04246 0.00123 0.00000 0.02616 0.02514 2.06760 A22 2.08933 -0.00131 0.00000 -0.02911 -0.02962 2.05970 A23 2.09059 0.00026 0.00000 0.01398 0.01325 2.10383 A24 2.03082 -0.00039 0.00000 -0.00447 -0.00467 2.02615 A25 1.75340 0.00157 0.00000 0.03610 0.03705 1.79045 A26 1.71092 0.00265 0.00000 -0.00560 -0.00816 1.70276 A27 1.71124 -0.00574 0.00000 -0.05571 -0.05622 1.65502 A28 1.74326 0.00445 0.00000 0.03941 0.04046 1.78372 A29 1.58350 -0.00063 0.00000 0.00917 0.00975 1.59325 A30 1.73865 -0.00049 0.00000 -0.00295 -0.00413 1.73452 D1 3.11268 -0.00141 0.00000 -0.02954 -0.02800 3.08468 D2 0.29989 0.00036 0.00000 0.02536 0.02589 0.32578 D3 -0.59813 0.00213 0.00000 -0.00701 -0.00675 -0.60488 D4 2.87227 0.00390 0.00000 0.04789 0.04713 2.91940 D5 -1.28213 0.00527 0.00000 0.06952 0.06924 -1.21289 D6 0.39779 0.00310 0.00000 0.05907 0.05914 0.45693 D7 -3.12566 0.00295 0.00000 0.04287 0.04255 -3.08311 D8 1.53200 0.00317 0.00000 0.00997 0.00965 1.54165 D9 -3.07127 0.00100 0.00000 -0.00049 -0.00045 -3.07172 D10 -0.31153 0.00085 0.00000 -0.01669 -0.01704 -0.32857 D11 0.03737 0.00091 0.00000 -0.01024 -0.01074 0.02663 D12 -2.14069 0.00223 0.00000 0.01442 0.01380 -2.12690 D13 2.18686 -0.00209 0.00000 0.00251 0.00215 2.18901 D14 -2.06563 0.00063 0.00000 -0.00779 -0.00774 -2.07337 D15 2.03950 0.00195 0.00000 0.01687 0.01680 2.05629 D16 0.08386 -0.00237 0.00000 0.00496 0.00515 0.08901 D17 2.17559 0.00136 0.00000 0.00125 0.00122 2.17681 D18 -0.00247 0.00268 0.00000 0.02591 0.02575 0.02329 D19 -1.95810 -0.00164 0.00000 0.01400 0.01410 -1.94400 D20 1.21770 -0.00333 0.00000 -0.04215 -0.04174 1.17596 D21 -1.57391 -0.00284 0.00000 0.00170 0.00166 -1.57224 D22 3.06141 -0.00050 0.00000 -0.01423 -0.01433 3.04708 D23 0.26980 0.00000 0.00000 0.02961 0.02907 0.29887 D24 -0.55845 0.00252 0.00000 -0.06318 -0.06318 -0.62163 D25 2.93312 0.00302 0.00000 -0.01933 -0.01978 2.91335 D26 0.42259 0.00422 0.00000 0.07162 0.07122 0.49381 D27 -3.13303 0.00022 0.00000 0.01724 0.01677 -3.11627 D28 -3.06650 0.00346 0.00000 0.02602 0.02573 -3.04077 D29 -0.33895 -0.00054 0.00000 -0.02837 -0.02872 -0.36767 D30 1.25950 -0.00462 0.00000 -0.06626 -0.06590 1.19360 D31 -1.55329 -0.00285 0.00000 -0.01136 -0.01201 -1.56530 D32 0.04916 -0.00041 0.00000 0.00607 0.00637 0.05553 D33 -2.05139 0.00054 0.00000 0.02929 0.02920 -2.02219 D34 2.19145 0.00110 0.00000 0.03234 0.03248 2.22393 D35 -2.11598 0.00151 0.00000 -0.05674 -0.05637 -2.17235 D36 2.06665 0.00245 0.00000 -0.03352 -0.03354 2.03312 D37 0.02631 0.00302 0.00000 -0.03047 -0.03026 -0.00396 D38 2.22590 -0.00391 0.00000 -0.04549 -0.04550 2.18041 D39 0.12535 -0.00296 0.00000 -0.02226 -0.02267 0.10269 D40 -1.91500 -0.00239 0.00000 -0.01921 -0.01939 -1.93439 D41 -1.26270 0.00263 0.00000 0.04442 0.04420 -1.21849 D42 1.53139 0.00187 0.00000 -0.00118 -0.00128 1.53011 Item Value Threshold Converged? Maximum Force 0.008720 0.000450 NO RMS Force 0.002754 0.000300 NO Maximum Displacement 0.162882 0.001800 NO RMS Displacement 0.040125 0.001200 NO Predicted change in Energy=-4.833492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054842 -0.491473 0.178960 2 6 0 0.116784 0.351244 1.257652 3 6 0 1.256467 0.300551 2.019672 4 6 0 0.963987 -1.676118 3.019073 5 6 0 -0.220675 -2.111253 2.472341 6 6 0 -0.261945 -2.435373 1.125332 7 1 0 -0.945682 -0.530900 -0.421636 8 1 0 0.795202 -0.770751 -0.416137 9 1 0 -0.771389 0.773030 1.696351 10 1 0 2.172691 -0.055153 1.587406 11 1 0 1.354472 0.923550 2.886998 12 1 0 0.994862 -1.337683 4.039461 13 1 0 1.917230 -2.068649 2.698479 14 1 0 -1.144003 -1.851151 2.967480 15 1 0 0.642970 -2.784249 0.662136 16 1 0 -1.179114 -2.755093 0.669291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379567 0.000000 3 C 2.394797 1.371905 0.000000 4 C 3.241549 2.816124 2.234182 0.000000 5 C 2.812611 2.766449 2.864202 1.375384 0.000000 6 C 2.171925 2.815347 3.254336 2.380259 1.386070 7 H 1.075112 2.174172 3.391277 4.098395 3.376130 8 H 1.074575 2.126192 2.700670 3.556522 3.342493 9 H 2.101163 1.076667 2.107125 3.280160 3.037191 10 H 2.671329 2.121474 1.073706 2.477532 3.277020 11 H 3.364807 2.124658 1.072375 2.632147 3.444278 12 H 4.089184 3.370751 2.613771 1.075492 2.128804 13 H 3.567146 3.342674 2.551567 1.079599 2.150254 14 H 3.287984 3.060006 3.360122 2.115873 1.079513 15 H 2.444835 3.234629 3.425678 2.624149 2.115573 16 H 2.574566 3.416848 4.134313 3.358354 2.141057 6 7 8 9 10 6 C 0.000000 7 H 2.547082 0.000000 8 H 2.502929 1.757338 0.000000 9 H 3.298401 2.493288 3.049602 0.000000 10 H 3.436046 3.739898 2.534510 3.060288 0.000000 11 H 4.122940 4.284063 3.754216 2.441225 1.821066 12 H 3.358071 4.931329 4.495957 3.614543 3.007448 13 H 2.712579 4.505115 3.555885 4.038326 2.313852 14 H 2.124347 3.642596 4.046807 2.939547 4.016301 15 H 1.074773 2.962425 2.289109 3.965381 3.262535 16 H 1.073030 2.488302 3.002281 3.697126 4.400819 11 12 13 14 15 11 H 0.000000 12 H 2.563331 0.000000 13 H 3.050490 1.784183 0.000000 14 H 3.734677 2.446944 3.080717 0.000000 15 H 4.382239 3.690895 2.506494 3.062443 0.000000 16 H 4.986952 4.253618 3.765124 2.469821 1.822332 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 -1.073560 1.208766 0.158833 2 6 0 -1.375585 0.002961 -0.439515 3 6 0 -1.138462 -1.184707 0.204953 4 6 0 1.095460 -1.200122 0.174556 5 6 0 1.390847 -0.006510 -0.441655 6 6 0 1.097513 1.179835 0.212357 7 1 0 -1.190599 2.165775 -0.316880 8 1 0 -1.188761 1.316736 1.221745 9 1 0 -1.450926 -0.006045 -1.513505 10 1 0 -1.122680 -1.216286 1.278078 11 1 0 -1.327716 -2.116020 -0.291865 12 1 0 1.234892 -2.127684 -0.351630 13 1 0 1.188207 -1.327864 1.242552 14 1 0 1.488580 0.009130 -1.516622 15 1 0 1.095113 1.176504 1.287122 16 1 0 1.296618 2.124415 -0.256172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5582765 3.6615766 2.3682097 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 228.1222630361 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) = -231.598981229 A.U. after 12 cycles Convg = 0.8712D-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 -0.002707608 -0.018380167 -0.012404740 2 6 0.000212280 0.000821152 0.000814635 3 6 -0.003749397 -0.001882074 0.001625875 4 6 0.001256026 -0.000893411 0.016614473 5 6 0.010147437 0.002693386 -0.004585313 6 6 -0.002000726 0.010281768 -0.005834190 7 1 -0.004427782 0.008026135 0.006931734 8 1 0.005295663 -0.001750294 0.005123542 9 1 0.002014889 0.003255211 -0.000242320 10 1 0.000248403 0.002212756 -0.000694606 11 1 0.000848691 -0.000385411 0.000615906 12 1 -0.002967535 0.000299093 0.000014125 13 1 -0.005571014 0.003155061 -0.007164767 14 1 0.002938550 -0.003118012 -0.000465985 15 1 -0.001967588 -0.003205510 -0.000098009 16 1 0.000429709 -0.001129684 -0.000250360 ------------------------------------------------------------------- Cartesian Forces: Max 0.018380167 RMS 0.005439817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009230516 RMS 0.002743582 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 22 23 24 Eigenvalues --- -0.28431 -0.01174 -0.00960 -0.00275 0.00481 Eigenvalues --- 0.00655 0.01305 0.01553 0.02002 0.02536 Eigenvalues --- 0.02651 0.03201 0.03655 0.03882 0.04707 Eigenvalues --- 0.04915 0.05233 0.06044 0.06126 0.06811 Eigenvalues --- 0.08803 0.09890 0.10015 0.11386 0.12913 Eigenvalues --- 0.13075 0.16176 0.25279 0.31710 0.31886 Eigenvalues --- 0.32986 0.33678 0.35337 0.38092 0.38167 Eigenvalues --- 0.38567 0.38678 0.39645 0.40497 0.40558 Eigenvalues --- 0.46913 0.633901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.25787 -0.02810 0.01401 0.26121 -0.03792 R6 R7 R8 R9 R10 1 -0.42733 -0.00263 -0.00492 0.25444 0.02829 R11 R12 R13 R14 R15 1 -0.01287 -0.24549 0.04311 0.00168 0.00475 R16 A1 A2 A3 A4 1 0.45776 0.11148 -0.02424 -0.03018 0.07216 A5 A6 A7 A8 A9 1 -0.04439 -0.02705 -0.02987 -0.02653 0.01901 A10 A11 A12 A13 A14 1 0.14471 -0.07613 -0.00628 0.15853 0.03977 A15 A16 A17 A18 A19 1 -0.10668 -0.09679 0.03007 0.01770 -0.07196 A20 A21 A22 A23 A24 1 0.04306 0.03160 0.03599 -0.02529 0.01081 A25 A26 A27 A28 A29 1 -0.17013 -0.03582 0.10831 0.03153 -0.15509 A30 D1 D2 D3 D4 1 0.07114 -0.04964 -0.04474 0.06592 0.07082 D5 D6 D7 D8 D9 1 -0.15432 -0.00803 -0.04902 -0.16261 -0.01632 D10 D11 D12 D13 D14 1 -0.05731 -0.01720 0.02203 0.01832 -0.01635 D15 D16 D17 D18 D19 1 0.02288 0.01917 -0.03057 0.00866 0.00495 D20 D21 D22 D23 D24 1 -0.06972 -0.08446 0.04637 0.03163 -0.05828 D25 D26 D27 D28 D29 1 -0.07301 -0.01705 0.03678 0.00028 0.05412 D30 D31 D32 D33 D34 1 0.07982 0.08472 0.02055 0.01905 0.03077 D35 D36 D37 D38 D39 1 -0.02821 -0.02971 -0.01799 -0.01125 -0.01274 D40 D41 D42 1 -0.00103 0.13595 0.15328 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04095 -0.25787 -0.00994 -0.28431 2 R2 0.00197 -0.02810 0.00297 -0.01174 3 R3 0.00175 0.01401 0.00631 -0.00960 4 R4 -0.04788 0.26121 -0.00899 -0.00275 5 R5 -0.00002 -0.03792 -0.00018 0.00481 6 R6 0.33299 -0.42733 0.00420 0.00655 7 R7 -0.00252 -0.00263 0.00440 0.01305 8 R8 -0.00303 -0.00492 0.00587 0.01553 9 R9 -0.03273 0.25444 0.00040 0.02002 10 R10 -0.00258 0.02829 0.00419 0.02536 11 R11 -0.00224 -0.01287 0.00016 0.02651 12 R12 0.02717 -0.24549 -0.00298 0.03201 13 R13 0.00021 0.04311 -0.00344 0.03655 14 R14 0.00163 0.00168 -0.00838 0.03882 15 R15 0.00193 0.00475 -0.00499 0.04707 16 R16 -0.36274 0.45776 0.00032 0.04915 17 A1 0.03338 0.11148 -0.00175 0.05233 18 A2 0.04980 -0.02424 -0.00026 0.06044 19 A3 -0.23090 -0.03018 -0.00279 0.06126 20 A4 -0.03345 0.07216 -0.00640 0.06811 21 A5 0.00206 -0.04439 0.00051 0.08803 22 A6 0.02276 -0.02705 -0.00238 0.09890 23 A7 -0.04848 -0.02987 0.00228 0.10015 24 A8 -0.00599 -0.02653 -0.00159 0.11386 25 A9 0.02673 0.01901 0.00119 0.12913 26 A10 -0.02564 0.14471 0.00073 0.13075 27 A11 -0.01461 -0.07613 0.00861 0.16176 28 A12 0.01334 -0.00628 -0.00151 0.25279 29 A13 -0.09153 0.15853 -0.00044 0.31710 30 A14 0.07135 0.03977 0.00370 0.31886 31 A15 -0.11087 -0.10668 0.00250 0.32986 32 A16 -0.10727 -0.09679 0.00023 0.33678 33 A17 -0.09835 0.03007 -0.00132 0.35337 34 A18 0.28335 0.01770 -0.00022 0.38092 35 A19 0.01364 -0.07196 -0.00078 0.38167 36 A20 -0.01254 0.04306 0.00041 0.38567 37 A21 0.03687 0.03160 -0.00070 0.38678 38 A22 -0.00664 0.03599 0.00244 0.39645 39 A23 -0.01074 -0.02529 0.00070 0.40497 40 A24 -0.01483 0.01081 0.00119 0.40558 41 A25 0.12136 -0.17013 0.00530 0.46913 42 A26 0.08351 -0.03582 -0.00509 0.63390 43 A27 0.06737 0.10831 0.000001000.00000 44 A28 0.00013 0.03153 0.000001000.00000 45 A29 0.03474 -0.15509 0.000001000.00000 46 A30 0.03666 0.07114 0.000001000.00000 47 D1 0.22323 -0.04964 0.000001000.00000 48 D2 0.24269 -0.04474 0.000001000.00000 49 D3 -0.17220 0.06592 0.000001000.00000 50 D4 -0.15274 0.07082 0.000001000.00000 51 D5 0.08235 -0.15432 0.000001000.00000 52 D6 0.02202 -0.00803 0.000001000.00000 53 D7 0.12257 -0.04902 0.000001000.00000 54 D8 0.05809 -0.16261 0.000001000.00000 55 D9 -0.00225 -0.01632 0.000001000.00000 56 D10 0.09831 -0.05731 0.000001000.00000 57 D11 0.00043 -0.01720 0.000001000.00000 58 D12 0.11889 0.02203 0.000001000.00000 59 D13 -0.15939 0.01832 0.000001000.00000 60 D14 0.01662 -0.01635 0.000001000.00000 61 D15 0.13507 0.02288 0.000001000.00000 62 D16 -0.14321 0.01917 0.000001000.00000 63 D17 0.00899 -0.03057 0.000001000.00000 64 D18 0.12744 0.00866 0.000001000.00000 65 D19 -0.15083 0.00495 0.000001000.00000 66 D20 0.03742 -0.06972 0.000001000.00000 67 D21 -0.07572 -0.08446 0.000001000.00000 68 D22 0.01920 0.04637 0.000001000.00000 69 D23 -0.09395 0.03163 0.000001000.00000 70 D24 0.27344 -0.05828 0.000001000.00000 71 D25 0.16029 -0.07301 0.000001000.00000 72 D26 -0.05152 -0.01705 0.000001000.00000 73 D27 -0.13115 0.03678 0.000001000.00000 74 D28 0.05038 0.00028 0.000001000.00000 75 D29 -0.02925 0.05412 0.000001000.00000 76 D30 0.00386 0.07982 0.000001000.00000 77 D31 0.02332 0.08472 0.000001000.00000 78 D32 0.00346 0.02055 0.000001000.00000 79 D33 0.00127 0.01905 0.000001000.00000 80 D34 0.00560 0.03077 0.000001000.00000 81 D35 -0.10592 -0.02821 0.000001000.00000 82 D36 -0.10811 -0.02971 0.000001000.00000 83 D37 -0.10378 -0.01799 0.000001000.00000 84 D38 0.10585 -0.01125 0.000001000.00000 85 D39 0.10367 -0.01274 0.000001000.00000 86 D40 0.10800 -0.00103 0.000001000.00000 87 D41 -0.09030 0.13595 0.000001000.00000 88 D42 0.01160 0.15328 0.000001000.00000 RFO step: Lambda0=3.468858257D-04 Lambda=-1.78242023D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.03089522 RMS(Int)= 0.00114402 Iteration 2 RMS(Cart)= 0.00101219 RMS(Int)= 0.00035094 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00035093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60700 0.00589 0.00000 0.00379 0.00387 2.61088 R2 2.03167 -0.00050 0.00000 -0.00249 -0.00249 2.02918 R3 2.03065 0.00181 0.00000 0.00927 0.00927 2.03992 R4 2.59252 -0.00058 0.00000 0.01759 0.01768 2.61020 R5 2.03461 -0.00049 0.00000 -0.00631 -0.00631 2.02829 R6 4.22199 -0.00067 0.00000 -0.07974 -0.07955 4.14244 R7 2.02901 -0.00024 0.00000 0.00005 0.00005 2.02906 R8 2.02650 0.00035 0.00000 -0.00029 -0.00029 2.02620 R9 2.59910 -0.00276 0.00000 -0.00489 -0.00490 2.59419 R10 2.03239 0.00002 0.00000 0.00006 0.00006 2.03244 R11 2.04015 -0.00394 0.00000 -0.00737 -0.00737 2.03278 R12 2.61929 0.00342 0.00000 -0.00414 -0.00431 2.61499 R13 2.03998 -0.00348 0.00000 0.00586 0.00586 2.04585 R14 2.03103 -0.00057 0.00000 0.00085 0.00085 2.03188 R15 2.02773 0.00008 0.00000 0.00124 0.00124 2.02897 R16 4.10434 -0.00753 0.00000 -0.10389 -0.10407 4.00027 A1 2.16794 -0.00669 0.00000 -0.06565 -0.06641 2.10154 A2 2.08675 0.00047 0.00000 -0.00169 -0.00184 2.08491 A3 1.91406 0.00569 0.00000 0.04798 0.04795 1.96202 A4 2.11190 0.00483 0.00000 -0.00347 -0.00387 2.10803 A5 2.04348 -0.00087 0.00000 -0.00618 -0.00640 2.03707 A6 2.06400 -0.00374 0.00000 -0.00577 -0.00615 2.05784 A7 1.74407 0.00077 0.00000 0.01172 0.01147 1.75554 A8 2.09152 -0.00013 0.00000 -0.00934 -0.00968 2.08184 A9 2.09866 0.00007 0.00000 0.00490 0.00495 2.10361 A10 1.56949 -0.00053 0.00000 0.02593 0.02619 1.59569 A11 1.73571 0.00083 0.00000 -0.01403 -0.01400 1.72171 A12 2.02649 -0.00039 0.00000 -0.00488 -0.00487 2.02163 A13 1.78733 -0.00254 0.00000 0.00836 0.00766 1.79500 A14 1.71352 0.00287 0.00000 0.02927 0.02923 1.74275 A15 1.64412 -0.00292 0.00000 -0.04504 -0.04495 1.59917 A16 2.09605 0.00088 0.00000 0.01002 0.00967 2.10572 A17 2.12639 -0.00269 0.00000 -0.00847 -0.00857 2.11782 A18 1.95067 0.00326 0.00000 0.00149 0.00190 1.95257 A19 2.07823 0.00923 0.00000 0.03464 0.03406 2.11229 A20 2.06935 -0.00486 0.00000 -0.00592 -0.00590 2.06345 A21 2.06760 -0.00383 0.00000 -0.01781 -0.01781 2.04979 A22 2.05970 0.00011 0.00000 -0.00479 -0.00513 2.05457 A23 2.10383 0.00002 0.00000 -0.01348 -0.01442 2.08942 A24 2.02615 -0.00108 0.00000 -0.00923 -0.00984 2.01631 A25 1.79045 0.00001 0.00000 0.01438 0.01443 1.80488 A26 1.70276 0.00483 0.00000 0.05916 0.06059 1.76335 A27 1.65502 -0.00327 0.00000 -0.03184 -0.03168 1.62334 A28 1.78372 -0.00006 0.00000 0.01694 0.01613 1.79985 A29 1.59325 0.00061 0.00000 -0.00211 -0.00188 1.59138 A30 1.73452 0.00148 0.00000 0.04466 0.04520 1.77972 D1 3.08468 0.00050 0.00000 0.04188 0.04104 3.12572 D2 0.32578 0.00071 0.00000 0.08744 0.08666 0.41245 D3 -0.60488 0.00110 0.00000 0.01405 0.01412 -0.59077 D4 2.91940 0.00131 0.00000 0.05962 0.05974 2.97915 D5 -1.21289 0.00224 0.00000 0.01977 0.01971 -1.19318 D6 0.45693 0.00205 0.00000 0.05504 0.05491 0.51183 D7 -3.08311 0.00069 0.00000 0.02723 0.02725 -3.05586 D8 1.54165 0.00266 0.00000 -0.02640 -0.02649 1.51516 D9 -3.07172 0.00247 0.00000 0.00888 0.00871 -3.06301 D10 -0.32857 0.00112 0.00000 -0.01893 -0.01894 -0.34751 D11 0.02663 0.00190 0.00000 0.01888 0.01900 0.04563 D12 -2.12690 0.00074 0.00000 -0.00499 -0.00513 -2.13202 D13 2.18901 -0.00244 0.00000 -0.00221 -0.00192 2.18708 D14 -2.07337 0.00206 0.00000 0.02199 0.02188 -2.05149 D15 2.05629 0.00090 0.00000 -0.00188 -0.00225 2.05404 D16 0.08901 -0.00228 0.00000 0.00091 0.00095 0.08996 D17 2.17681 0.00249 0.00000 0.02329 0.02331 2.20012 D18 0.02329 0.00132 0.00000 -0.00058 -0.00082 0.02247 D19 -1.94400 -0.00185 0.00000 0.00221 0.00238 -1.94161 D20 1.17596 -0.00271 0.00000 -0.04640 -0.04644 1.12952 D21 -1.57224 -0.00333 0.00000 -0.07247 -0.07250 -1.64474 D22 3.04708 -0.00055 0.00000 -0.00076 -0.00079 3.04629 D23 0.29887 -0.00117 0.00000 -0.02683 -0.02684 0.27203 D24 -0.62163 0.00363 0.00000 0.00653 0.00654 -0.61509 D25 2.91335 0.00302 0.00000 -0.01954 -0.01952 2.89383 D26 0.49381 0.00226 0.00000 0.05078 0.05070 0.54451 D27 -3.11627 -0.00026 0.00000 -0.01625 -0.01565 -3.13192 D28 -3.04077 0.00263 0.00000 0.07948 0.07913 -2.96165 D29 -0.36767 0.00012 0.00000 0.01245 0.01278 -0.35489 D30 1.19360 -0.00267 0.00000 -0.01580 -0.01560 1.17800 D31 -1.56530 -0.00246 0.00000 0.02977 0.03003 -1.53527 D32 0.05553 -0.00195 0.00000 -0.02780 -0.02779 0.02774 D33 -2.02219 -0.00222 0.00000 -0.02477 -0.02437 -2.04656 D34 2.22393 -0.00140 0.00000 -0.01978 -0.01922 2.20471 D35 -2.17235 0.00341 0.00000 0.01544 0.01467 -2.15768 D36 2.03312 0.00315 0.00000 0.01848 0.01809 2.05121 D37 -0.00396 0.00397 0.00000 0.02346 0.02324 0.01929 D38 2.18041 -0.00249 0.00000 -0.03618 -0.03643 2.14397 D39 0.10269 -0.00275 0.00000 -0.03315 -0.03302 0.06967 D40 -1.93439 -0.00193 0.00000 -0.02817 -0.02786 -1.96225 D41 -1.21849 0.00154 0.00000 0.04504 0.04531 -1.17318 D42 1.53011 0.00192 0.00000 0.07374 0.07374 1.60384 Item Value Threshold Converged? Maximum Force 0.009231 0.000450 NO RMS Force 0.002744 0.000300 NO Maximum Displacement 0.128059 0.001800 NO RMS Displacement 0.030855 0.001200 NO Predicted change in Energy=-4.769812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050609 -0.518324 0.180287 2 6 0 0.121566 0.344537 1.245506 3 6 0 1.258497 0.284070 2.027559 4 6 0 0.961162 -1.646858 3.021714 5 6 0 -0.203967 -2.104205 2.457928 6 6 0 -0.272860 -2.407301 1.109498 7 1 0 -0.943377 -0.475767 -0.414850 8 1 0 0.809246 -0.836309 -0.389639 9 1 0 -0.768679 0.753337 1.684109 10 1 0 2.179475 -0.052618 1.590138 11 1 0 1.353437 0.901222 2.899205 12 1 0 0.985703 -1.330463 4.049353 13 1 0 1.920676 -2.000883 2.688355 14 1 0 -1.135097 -1.903200 2.972369 15 1 0 0.619275 -2.771659 0.632589 16 1 0 -1.197434 -2.755050 0.688738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381617 0.000000 3 C 2.402084 1.381258 0.000000 4 C 3.220400 2.797408 2.192085 0.000000 5 C 2.779601 2.751777 2.833351 1.372789 0.000000 6 C 2.116852 2.783286 3.229763 2.399512 1.383791 7 H 1.073794 2.136302 3.375050 4.099842 3.383991 8 H 1.079481 2.130962 2.701837 3.509616 3.277621 9 H 2.096241 1.073325 2.108936 3.246918 3.013842 10 H 2.679148 2.124027 1.073730 2.464811 3.262340 11 H 3.373273 2.135913 1.072221 2.581007 3.413624 12 H 4.086953 3.378448 2.601689 1.075523 2.132282 13 H 3.517720 3.289317 2.469037 1.075699 2.139598 14 H 3.299957 3.100577 3.377293 2.112452 1.082616 15 H 2.393917 3.214663 3.419361 2.662703 2.110707 16 H 2.564502 3.414262 4.130410 3.366066 2.130870 6 7 8 9 10 6 C 0.000000 7 H 2.550305 0.000000 8 H 2.426186 1.789500 0.000000 9 H 3.250484 2.438615 3.052418 0.000000 10 H 3.433583 3.735135 2.532039 3.057778 0.000000 11 H 4.098075 4.260800 3.759209 2.449838 1.818187 12 H 3.374361 4.937708 4.469897 3.607555 3.017568 13 H 2.733051 4.489840 3.473552 3.978300 2.251398 14 H 2.113731 3.680703 4.027633 2.975074 4.040001 15 H 1.075222 2.968186 2.196957 3.931629 3.277851 16 H 1.073687 2.545110 2.978460 3.671971 4.418050 11 12 13 14 15 11 H 0.000000 12 H 2.537417 0.000000 13 H 2.964529 1.782121 0.000000 14 H 3.750059 2.446572 3.070498 0.000000 15 H 4.377968 3.726338 2.552238 3.050674 0.000000 16 H 4.976085 4.253147 3.780191 2.438134 1.817652 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 1.050491 -1.210148 0.161005 2 6 0 1.369430 -0.007621 -0.439886 3 6 0 1.116238 1.190741 0.198626 4 6 0 -1.075543 1.208720 0.166837 5 6 0 -1.382219 0.004324 -0.416197 6 6 0 -1.065788 -1.190451 0.206106 7 1 0 1.236574 -2.137758 -0.346881 8 1 0 1.129175 -1.305045 1.233425 9 1 0 1.425442 -0.003683 -1.511741 10 1 0 1.127698 1.226704 1.271692 11 1 0 1.292358 2.122440 -0.301950 12 1 0 -1.244393 2.131389 -0.359396 13 1 0 -1.120439 1.341613 1.233352 14 1 0 -1.549476 -0.019052 -1.485559 15 1 0 -1.065187 -1.209579 1.281158 16 1 0 -1.307406 -2.120415 -0.273051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438635 3.7600893 2.3952497 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 229.0232078228 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) = -231.601634639 A.U. after 14 cycles Convg = 0.4909D-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 -0.001194197 -0.012981268 -0.010044631 2 6 0.012805665 -0.000573739 0.008586940 3 6 -0.010893791 0.001951311 -0.004887232 4 6 0.002752677 -0.003337809 0.010913318 5 6 0.000641064 0.000051377 0.006513262 6 6 0.001965870 0.006250912 -0.007741706 7 1 -0.002424092 0.000994574 0.002366072 8 1 -0.000515376 0.002802928 0.003457624 9 1 0.000123879 0.005635900 -0.000173902 10 1 0.000179965 0.001400014 -0.000158326 11 1 0.000282880 0.000760397 0.000118915 12 1 -0.003978854 0.000238195 -0.000373827 13 1 -0.002870237 0.000652129 -0.006206224 14 1 0.004660427 -0.001065985 -0.001232341 15 1 -0.001939940 -0.003052937 -0.000190091 16 1 0.000404061 0.000274001 -0.000947852 ------------------------------------------------------------------- Cartesian Forces: Max 0.012981268 RMS 0.004803770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009851342 RMS 0.002231708 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 23 24 25 Eigenvalues --- -0.28289 -0.01581 -0.00550 0.00441 0.00576 Eigenvalues --- 0.01086 0.01380 0.01555 0.02012 0.02564 Eigenvalues --- 0.02819 0.03222 0.03691 0.04675 0.04819 Eigenvalues --- 0.05037 0.05656 0.06041 0.06116 0.06932 Eigenvalues --- 0.08748 0.09960 0.10046 0.11322 0.12894 Eigenvalues --- 0.13029 0.16356 0.26185 0.31712 0.31903 Eigenvalues --- 0.32890 0.33800 0.35388 0.38095 0.38165 Eigenvalues --- 0.38570 0.38678 0.39692 0.40483 0.40518 Eigenvalues --- 0.46862 0.629651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.25540 -0.02720 0.01041 0.25510 -0.03602 R6 R7 R8 R9 R10 1 -0.41143 -0.00258 -0.00475 0.25389 0.02808 R11 R12 R13 R14 R15 1 -0.01117 -0.24408 0.04134 0.00141 0.00452 R16 A1 A2 A3 A4 1 0.48259 0.12961 -0.02279 -0.03914 0.07479 A5 A6 A7 A8 A9 1 -0.04307 -0.02617 -0.03400 -0.02694 0.01864 A10 A11 A12 A13 A14 1 0.14199 -0.07223 -0.00472 0.15384 0.03545 A15 A16 A17 A18 A19 1 -0.09753 -0.10123 0.03452 0.01938 -0.07709 A20 A21 A22 A23 A24 1 0.04436 0.03414 0.04007 -0.02580 0.01619 A25 A26 A27 A28 A29 1 -0.17514 -0.05769 0.11207 0.02750 -0.15321 A30 D1 D2 D3 D4 1 0.06258 -0.05212 -0.05853 0.06684 0.06043 D5 D6 D7 D8 D9 1 -0.15966 -0.01982 -0.05570 -0.15679 -0.01694 D10 D11 D12 D13 D14 1 -0.05282 -0.01841 0.02097 0.01704 -0.01883 D15 D16 D17 D18 D19 1 0.02055 0.01662 -0.03243 0.00694 0.00302 D20 D21 D22 D23 D24 1 -0.06288 -0.07504 0.04477 0.03261 -0.05698 D25 D26 D27 D28 D29 1 -0.06914 -0.02731 0.03893 -0.01293 0.05331 D30 D31 D32 D33 D34 1 0.08421 0.07780 0.02139 0.01813 0.03126 D35 D36 D37 D38 D39 1 -0.02586 -0.02912 -0.01599 -0.00379 -0.00705 D40 D41 D42 1 0.00608 0.12418 0.13857 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04122 -0.25540 -0.01293 -0.28289 2 R2 0.00187 -0.02720 0.00336 -0.01581 3 R3 0.00215 0.01041 -0.00322 -0.00550 4 R4 -0.04735 0.25510 -0.00045 0.00441 5 R5 -0.00029 -0.03602 0.00209 0.00576 6 R6 0.33108 -0.41143 0.00312 0.01086 7 R7 -0.00252 -0.00258 0.00417 0.01380 8 R8 -0.00304 -0.00475 -0.00015 0.01555 9 R9 -0.03275 0.25389 0.00060 0.02012 10 R10 -0.00258 0.02808 0.00258 0.02564 11 R11 -0.00255 -0.01117 -0.00144 0.02819 12 R12 0.02704 -0.24408 -0.00042 0.03222 13 R13 0.00046 0.04134 0.00087 0.03691 14 R14 0.00168 0.00141 -0.00402 0.04675 15 R15 0.00199 0.00452 0.00128 0.04819 16 R16 -0.36821 0.48259 -0.00262 0.05037 17 A1 0.02308 0.12961 0.00022 0.05656 18 A2 0.05119 -0.02279 -0.00076 0.06041 19 A3 -0.23546 -0.03914 -0.00194 0.06116 20 A4 -0.03456 0.07479 0.00381 0.06932 21 A5 0.00157 -0.04307 0.00004 0.08748 22 A6 0.02229 -0.02617 -0.00111 0.09960 23 A7 -0.04904 -0.03400 0.00020 0.10046 24 A8 -0.00493 -0.02694 -0.00311 0.11322 25 A9 0.02754 0.01864 -0.00096 0.12894 26 A10 -0.02406 0.14199 -0.00003 0.13029 27 A11 -0.01508 -0.07223 0.00173 0.16356 28 A12 0.01368 -0.00472 -0.00927 0.26185 29 A13 -0.08948 0.15384 -0.00246 0.31712 30 A14 0.06842 0.03545 0.00096 0.31903 31 A15 -0.11271 -0.09753 0.00122 0.32890 32 A16 -0.10338 -0.10123 0.00359 0.33800 33 A17 -0.10322 0.03452 0.00191 0.35388 34 A18 0.28450 0.01938 -0.00078 0.38095 35 A19 0.01257 -0.07709 -0.00074 0.38165 36 A20 -0.00984 0.04436 -0.00018 0.38570 37 A21 0.03237 0.03414 -0.00045 0.38678 38 A22 -0.00809 0.04007 -0.00015 0.39692 39 A23 -0.01250 -0.02580 -0.00019 0.40483 40 A24 -0.01759 0.01619 0.00106 0.40518 41 A25 0.12335 -0.17514 0.00361 0.46862 42 A26 0.09235 -0.05769 -0.00477 0.62965 43 A27 0.06332 0.11207 0.000001000.00000 44 A28 0.00062 0.02750 0.000001000.00000 45 A29 0.03553 -0.15321 0.000001000.00000 46 A30 0.03828 0.06258 0.000001000.00000 47 D1 0.22077 -0.05212 0.000001000.00000 48 D2 0.24196 -0.05853 0.000001000.00000 49 D3 -0.16755 0.06684 0.000001000.00000 50 D4 -0.14637 0.06043 0.000001000.00000 51 D5 0.08284 -0.15966 0.000001000.00000 52 D6 0.02424 -0.01982 0.000001000.00000 53 D7 0.12392 -0.05570 0.000001000.00000 54 D8 0.05628 -0.15679 0.000001000.00000 55 D9 -0.00231 -0.01694 0.000001000.00000 56 D10 0.09736 -0.05282 0.000001000.00000 57 D11 -0.00132 -0.01841 0.000001000.00000 58 D12 0.11722 0.02097 0.000001000.00000 59 D13 -0.15752 0.01704 0.000001000.00000 60 D14 0.01602 -0.01883 0.000001000.00000 61 D15 0.13457 0.02055 0.000001000.00000 62 D16 -0.14017 0.01662 0.000001000.00000 63 D17 0.00805 -0.03243 0.000001000.00000 64 D18 0.12660 0.00694 0.000001000.00000 65 D19 -0.14815 0.00302 0.000001000.00000 66 D20 0.04052 -0.06288 0.000001000.00000 67 D21 -0.07365 -0.07504 0.000001000.00000 68 D22 0.01510 0.04477 0.000001000.00000 69 D23 -0.09907 0.03261 0.000001000.00000 70 D24 0.27173 -0.05698 0.000001000.00000 71 D25 0.15757 -0.06914 0.000001000.00000 72 D26 -0.05115 -0.02731 0.000001000.00000 73 D27 -0.13283 0.03893 0.000001000.00000 74 D28 0.05364 -0.01293 0.000001000.00000 75 D29 -0.02803 0.05331 0.000001000.00000 76 D30 0.00379 0.08421 0.000001000.00000 77 D31 0.02497 0.07780 0.000001000.00000 78 D32 0.00542 0.02139 0.000001000.00000 79 D33 0.00386 0.01813 0.000001000.00000 80 D34 0.00829 0.03126 0.000001000.00000 81 D35 -0.10996 -0.02586 0.000001000.00000 82 D36 -0.11152 -0.02912 0.000001000.00000 83 D37 -0.10708 -0.01599 0.000001000.00000 84 D38 0.10421 -0.00379 0.000001000.00000 85 D39 0.10264 -0.00705 0.000001000.00000 86 D40 0.10708 0.00608 0.000001000.00000 87 D41 -0.09062 0.12418 0.000001000.00000 88 D42 0.01417 0.13857 0.000001000.00000 RFO step: Lambda0=5.898508216D-04 Lambda=-1.66620104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.076 Iteration 1 RMS(Cart)= 0.03498779 RMS(Int)= 0.00118849 Iteration 2 RMS(Cart)= 0.00115648 RMS(Int)= 0.00051170 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00051170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 0.00828 0.00000 -0.00691 -0.00725 2.60363 R2 2.02918 0.00074 0.00000 -0.00022 -0.00022 2.02896 R3 2.03992 -0.00306 0.00000 -0.00079 -0.00079 2.03914 R4 2.61020 -0.00985 0.00000 -0.02226 -0.02251 2.58768 R5 2.02829 0.00197 0.00000 -0.00001 -0.00001 2.02828 R6 4.14244 0.00429 0.00000 -0.01136 -0.01144 4.13100 R7 2.02906 -0.00022 0.00000 0.00049 0.00049 2.02954 R8 2.02620 0.00056 0.00000 0.00040 0.00040 2.02660 R9 2.59419 -0.00246 0.00000 0.01464 0.01486 2.60906 R10 2.03244 -0.00038 0.00000 0.00152 0.00152 2.03396 R11 2.03278 -0.00085 0.00000 0.00051 0.00051 2.03329 R12 2.61499 0.00716 0.00000 0.02832 0.02868 2.64367 R13 2.04585 -0.00479 0.00000 -0.00094 -0.00094 2.04490 R14 2.03188 -0.00049 0.00000 -0.00025 -0.00025 2.03162 R15 2.02897 -0.00007 0.00000 0.00043 0.00043 2.02941 R16 4.00027 -0.00416 0.00000 -0.09318 -0.09311 3.90716 A1 2.10154 -0.00107 0.00000 -0.00002 -0.00111 2.10043 A2 2.08491 -0.00142 0.00000 -0.01168 -0.01341 2.07150 A3 1.96202 0.00207 0.00000 -0.04855 -0.05137 1.91065 A4 2.10803 0.00239 0.00000 0.00747 0.00801 2.11604 A5 2.03707 0.00076 0.00000 -0.01449 -0.01498 2.02209 A6 2.05784 -0.00275 0.00000 -0.00399 -0.00441 2.05344 A7 1.75554 0.00144 0.00000 -0.00938 -0.00965 1.74589 A8 2.08184 -0.00025 0.00000 -0.00879 -0.00844 2.07340 A9 2.10361 -0.00026 0.00000 0.00573 0.00538 2.10899 A10 1.59569 -0.00099 0.00000 0.03044 0.03036 1.62605 A11 1.72171 0.00097 0.00000 -0.00559 -0.00524 1.71646 A12 2.02163 -0.00011 0.00000 -0.00303 -0.00309 2.01853 A13 1.79500 -0.00168 0.00000 0.02661 0.02728 1.82228 A14 1.74275 0.00184 0.00000 0.00916 0.00909 1.75184 A15 1.59917 -0.00137 0.00000 -0.08029 -0.08023 1.51893 A16 2.10572 -0.00068 0.00000 -0.02502 -0.02508 2.08064 A17 2.11782 -0.00186 0.00000 0.00666 0.00634 2.12416 A18 1.95257 0.00328 0.00000 0.03958 0.03923 1.99180 A19 2.11229 0.00229 0.00000 -0.03607 -0.03652 2.07578 A20 2.06345 -0.00258 0.00000 0.00176 0.00199 2.06544 A21 2.04979 0.00015 0.00000 0.02767 0.02775 2.07754 A22 2.05457 0.00042 0.00000 -0.01290 -0.01313 2.04145 A23 2.08942 0.00004 0.00000 -0.00386 -0.00483 2.08458 A24 2.01631 -0.00107 0.00000 -0.00702 -0.00714 2.00917 A25 1.80488 0.00029 0.00000 -0.00301 -0.00318 1.80170 A26 1.76335 0.00079 0.00000 0.02303 0.02313 1.78648 A27 1.62334 -0.00016 0.00000 0.09315 0.09310 1.71645 A28 1.79985 0.00047 0.00000 0.04954 0.05005 1.84990 A29 1.59138 0.00093 0.00000 -0.01917 -0.01888 1.57249 A30 1.77972 -0.00023 0.00000 0.01188 0.01115 1.79087 D1 3.12572 -0.00081 0.00000 0.05001 0.04942 -3.10805 D2 0.41245 -0.00111 0.00000 0.07902 0.07849 0.49093 D3 -0.59077 -0.00096 0.00000 -0.08273 -0.08213 -0.67290 D4 2.97915 -0.00127 0.00000 -0.05372 -0.05307 2.92608 D5 -1.19318 0.00142 0.00000 0.00046 0.00084 -1.19234 D6 0.51183 0.00104 0.00000 0.02841 0.02858 0.54041 D7 -3.05586 -0.00063 0.00000 0.01145 0.01176 -3.04410 D8 1.51516 0.00258 0.00000 -0.03133 -0.03115 1.48401 D9 -3.06301 0.00220 0.00000 -0.00338 -0.00341 -3.06643 D10 -0.34751 0.00053 0.00000 -0.02034 -0.02023 -0.36775 D11 0.04563 0.00033 0.00000 -0.02224 -0.02151 0.02412 D12 -2.13202 0.00096 0.00000 -0.00845 -0.00819 -2.14021 D13 2.18708 -0.00230 0.00000 -0.03373 -0.03355 2.15353 D14 -2.05149 0.00061 0.00000 -0.01894 -0.01846 -2.06995 D15 2.05404 0.00124 0.00000 -0.00516 -0.00513 2.04891 D16 0.08996 -0.00202 0.00000 -0.03043 -0.03050 0.05946 D17 2.20012 0.00081 0.00000 -0.02083 -0.02036 2.17976 D18 0.02247 0.00144 0.00000 -0.00705 -0.00703 0.01543 D19 -1.94161 -0.00182 0.00000 -0.03232 -0.03240 -1.97401 D20 1.12952 -0.00158 0.00000 -0.05603 -0.05550 1.07402 D21 -1.64474 -0.00118 0.00000 -0.04170 -0.04165 -1.68639 D22 3.04629 -0.00080 0.00000 -0.03705 -0.03680 3.00949 D23 0.27203 -0.00040 0.00000 -0.02272 -0.02294 0.24908 D24 -0.61509 0.00182 0.00000 0.02204 0.02237 -0.59272 D25 2.89383 0.00222 0.00000 0.03637 0.03623 2.93005 D26 0.54451 0.00265 0.00000 0.06566 0.06545 0.60996 D27 -3.13192 0.00110 0.00000 0.01592 0.01576 -3.11616 D28 -2.96165 0.00169 0.00000 0.04632 0.04616 -2.91548 D29 -0.35489 0.00014 0.00000 -0.00341 -0.00352 -0.35841 D30 1.17800 -0.00148 0.00000 0.02323 0.02312 1.20112 D31 -1.53527 -0.00179 0.00000 0.05224 0.05219 -1.48308 D32 0.02774 0.00046 0.00000 -0.01509 -0.01623 0.01151 D33 -2.04656 -0.00030 0.00000 -0.00391 -0.00452 -2.05108 D34 2.20471 0.00060 0.00000 0.00652 0.00619 2.21090 D35 -2.15768 0.00119 0.00000 -0.02374 -0.02379 -2.18146 D36 2.05121 0.00043 0.00000 -0.01256 -0.01207 2.03913 D37 0.01929 0.00133 0.00000 -0.00212 -0.00136 0.01792 D38 2.14397 -0.00101 0.00000 0.00099 0.00035 2.14432 D39 0.06967 -0.00178 0.00000 0.01217 0.01206 0.08173 D40 -1.96225 -0.00088 0.00000 0.02261 0.02277 -1.93948 D41 -1.17318 0.00116 0.00000 0.06415 0.06401 -1.10917 D42 1.60384 0.00021 0.00000 0.04482 0.04473 1.64857 Item Value Threshold Converged? Maximum Force 0.009851 0.000450 NO RMS Force 0.002232 0.000300 NO Maximum Displacement 0.123652 0.001800 NO RMS Displacement 0.034864 0.001200 NO Predicted change in Energy=-1.924034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029890 -0.548435 0.185752 2 6 0 0.140759 0.320519 1.241253 3 6 0 1.263217 0.275011 2.024271 4 6 0 0.952335 -1.643820 3.024361 5 6 0 -0.227042 -2.122801 2.489709 6 6 0 -0.293435 -2.376274 1.115498 7 1 0 -0.901296 -0.480024 -0.437751 8 1 0 0.826464 -0.802656 -0.419565 9 1 0 -0.759579 0.703021 1.682956 10 1 0 2.190325 -0.038243 1.581787 11 1 0 1.350424 0.892832 2.896512 12 1 0 0.973548 -1.331342 4.054110 13 1 0 1.910838 -1.938764 2.634499 14 1 0 -1.144920 -1.955263 3.037802 15 1 0 0.599138 -2.746664 0.644395 16 1 0 -1.213871 -2.726572 0.687268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377782 0.000000 3 C 2.393813 1.369344 0.000000 4 C 3.197238 2.774303 2.186033 0.000000 5 C 2.797448 2.768344 2.861295 1.380654 0.000000 6 C 2.067578 2.734416 3.205986 2.394198 1.398968 7 H 1.073678 2.132088 3.364038 4.095923 3.423939 8 H 1.079064 2.118969 2.706373 3.547397 3.364006 9 H 2.083317 1.073321 2.095566 3.199638 2.986589 10 H 2.671809 2.108411 1.073987 2.488276 3.318640 11 H 3.366116 2.128547 1.072433 2.570880 3.427525 12 H 4.072349 3.366652 2.604712 1.076325 2.124894 13 H 3.419912 3.190403 2.385915 1.075970 2.150666 14 H 3.369962 3.171709 3.435185 2.120296 1.082116 15 H 2.332004 3.158158 3.387562 2.646743 2.115884 16 H 2.529350 3.380338 4.114979 3.365532 2.141767 6 7 8 9 10 6 C 0.000000 7 H 2.525439 0.000000 8 H 2.467158 1.757719 0.000000 9 H 3.165653 2.432505 3.033677 0.000000 10 H 3.442801 3.719116 2.539656 3.043295 0.000000 11 H 4.069562 4.251151 3.761061 2.441487 1.816820 12 H 3.366388 4.941316 4.507206 3.572777 3.043851 13 H 2.712489 4.413019 3.434226 3.874995 2.190501 14 H 2.144185 3.783537 4.143458 3.008416 4.113248 15 H 1.075088 2.925748 2.227747 3.850331 3.278128 16 H 1.073915 2.531867 3.014880 3.599985 4.428976 11 12 13 14 15 11 H 0.000000 12 H 2.535551 0.000000 13 H 2.898387 1.806314 0.000000 14 H 3.789241 2.431063 3.082302 0.000000 15 H 4.345387 3.710725 2.516699 3.065364 0.000000 16 H 4.955447 4.250541 3.765124 2.474810 1.813627 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 -1.062672 1.182338 0.152127 2 6 0 -1.345266 -0.021536 -0.455418 3 6 0 -1.095835 -1.211133 0.175252 4 6 0 1.089916 -1.181336 0.193818 5 6 0 1.422156 0.020992 -0.397983 6 6 0 1.003987 1.211286 0.206540 7 1 0 -1.292471 2.106930 -0.342958 8 1 0 -1.248644 1.284909 1.210084 9 1 0 -1.341853 -0.016418 -1.528722 10 1 0 -1.163683 -1.253068 1.246273 11 1 0 -1.234464 -2.143819 -0.335621 12 1 0 1.300681 -2.099247 -0.327234 13 1 0 1.026493 -1.287035 1.262704 14 1 0 1.665314 0.024681 -1.452419 15 1 0 0.977269 1.229115 1.281148 16 1 0 1.237641 2.150284 -0.259273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710500 3.7848755 2.4096659 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 229.5044481158 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) = -231.601287244 A.U. after 16 cycles Convg = 0.3932D-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 -0.003806450 -0.019488242 -0.021233396 2 6 0.006695300 0.006308059 0.018199613 3 6 -0.005455691 0.011281688 -0.007290055 4 6 -0.010976296 -0.011663239 0.009676631 5 6 0.016048668 0.007756970 0.003387999 6 6 0.002046157 0.010145841 -0.009565227 7 1 -0.005947938 0.000975238 0.004734493 8 1 0.002647264 -0.002455730 0.006125845 9 1 -0.000158010 0.006660648 0.000449125 10 1 0.000479433 -0.000617588 0.001352496 11 1 -0.000248758 0.000313713 0.000380818 12 1 0.000532504 -0.000436486 -0.001069762 13 1 -0.004472102 -0.001696882 -0.001988742 14 1 0.004270755 -0.001365546 -0.003044205 15 1 -0.001999126 -0.005200613 0.000667872 16 1 0.000344290 -0.000517831 -0.000783505 ------------------------------------------------------------------- Cartesian Forces: Max 0.021233396 RMS 0.007354282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020815987 RMS 0.003827835 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 24 25 26 Eigenvalues --- -0.28317 -0.01006 -0.00254 0.00555 0.00594 Eigenvalues --- 0.01195 0.01535 0.01976 0.02485 0.02669 Eigenvalues --- 0.03210 0.03638 0.03886 0.04714 0.04971 Eigenvalues --- 0.05139 0.05538 0.06081 0.06182 0.07189 Eigenvalues --- 0.08760 0.09936 0.09984 0.11373 0.12867 Eigenvalues --- 0.13045 0.16328 0.26132 0.31697 0.31904 Eigenvalues --- 0.32837 0.33949 0.35338 0.38094 0.38163 Eigenvalues --- 0.38617 0.38680 0.39947 0.40480 0.41526 Eigenvalues --- 0.46842 0.627101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.24966 -0.02663 0.00967 0.26041 -0.03502 R6 R7 R8 R9 R10 1 -0.39000 -0.00278 -0.00482 0.24400 0.02709 R11 R12 R13 R14 R15 1 -0.01114 -0.25338 0.04039 0.00140 0.00407 R16 A1 A2 A3 A4 1 0.53522 0.14583 -0.00377 -0.01657 0.07274 A5 A6 A7 A8 A9 1 -0.03471 -0.02339 -0.03576 -0.02024 0.01451 A10 A11 A12 A13 A14 1 0.12367 -0.06408 -0.00246 0.14032 0.02474 A15 A16 A17 A18 A19 1 -0.05316 -0.08820 0.03734 0.00194 -0.05956 A20 A21 A22 A23 A24 1 0.04204 0.02117 0.04992 -0.02212 0.02237 A25 A26 A27 A28 A29 1 -0.16936 -0.08475 0.06919 0.00022 -0.14129 A30 D1 D2 D3 D4 1 0.04941 -0.08342 -0.11006 0.10195 0.07532 D5 D6 D7 D8 D9 1 -0.16035 -0.04176 -0.06342 -0.13548 -0.01689 D10 D11 D12 D13 D14 1 -0.03855 -0.00773 0.02371 0.03056 -0.01018 D15 D16 D17 D18 D19 1 0.02127 0.02811 -0.02270 0.00875 0.01559 D20 D21 D22 D23 D24 1 -0.02691 -0.04207 0.05856 0.04340 -0.06459 D25 D26 D27 D28 D29 1 -0.07975 -0.06494 0.03252 -0.04525 0.05222 D30 D31 D32 D33 D34 1 0.07480 0.04817 0.03208 0.02560 0.03233 D35 D36 D37 D38 D39 1 -0.01874 -0.02522 -0.01848 -0.00080 -0.00728 D40 D41 D42 1 -0.00055 0.08342 0.10311 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03985 -0.24966 -0.02590 -0.28317 2 R2 0.00193 -0.02663 0.00350 -0.01006 3 R3 0.00212 0.00967 -0.00226 -0.00254 4 R4 -0.04649 0.26041 -0.00105 0.00555 5 R5 -0.00023 -0.03502 -0.00195 0.00594 6 R6 0.33233 -0.39000 0.00538 0.01195 7 R7 -0.00240 -0.00278 -0.00058 0.01535 8 R8 -0.00290 -0.00482 0.00095 0.01976 9 R9 -0.03190 0.24400 0.00340 0.02485 10 R10 -0.00246 0.02709 0.00105 0.02669 11 R11 -0.00246 -0.01114 -0.00034 0.03210 12 R12 0.02939 -0.25338 -0.00024 0.03638 13 R13 0.00034 0.04039 0.00660 0.03886 14 R14 0.00173 0.00140 -0.00155 0.04714 15 R15 0.00208 0.00407 -0.00274 0.04971 16 R16 -0.36623 0.53522 -0.00273 0.05139 17 A1 0.02319 0.14583 -0.00375 0.05538 18 A2 0.04175 -0.00377 -0.00052 0.06081 19 A3 -0.25622 -0.01657 -0.00495 0.06182 20 A4 -0.03690 0.07274 -0.00052 0.07189 21 A5 0.00148 -0.03471 0.00175 0.08760 22 A6 0.02401 -0.02339 -0.00128 0.09936 23 A7 -0.05520 -0.03576 0.00205 0.09984 24 A8 -0.00328 -0.02024 -0.00402 0.11373 25 A9 0.02730 0.01451 0.00173 0.12867 26 A10 -0.02153 0.12367 -0.00216 0.13045 27 A11 -0.01106 -0.06408 0.00742 0.16328 28 A12 0.01371 -0.00246 -0.00741 0.26132 29 A13 -0.08410 0.14032 -0.00135 0.31697 30 A14 0.05539 0.02474 0.00048 0.31904 31 A15 -0.11224 -0.05316 0.00284 0.32837 32 A16 -0.09601 -0.08820 -0.00139 0.33949 33 A17 -0.10476 0.03734 -0.00079 0.35338 34 A18 0.27649 0.00194 -0.00080 0.38094 35 A19 0.00868 -0.05956 -0.00065 0.38163 36 A20 -0.00969 0.04204 0.00170 0.38617 37 A21 0.03684 0.02117 -0.00095 0.38680 38 A22 -0.00806 0.04992 0.00373 0.39947 39 A23 -0.01476 -0.02212 0.00060 0.40480 40 A24 -0.01895 0.02237 0.01467 0.41526 41 A25 0.12700 -0.16936 0.00649 0.46842 42 A26 0.08514 -0.08475 -0.00462 0.62710 43 A27 0.06520 0.06919 0.000001000.00000 44 A28 -0.00400 0.00022 0.000001000.00000 45 A29 0.03681 -0.14129 0.000001000.00000 46 A30 0.04200 0.04941 0.000001000.00000 47 D1 0.22482 -0.08342 0.000001000.00000 48 D2 0.24469 -0.11006 0.000001000.00000 49 D3 -0.16685 0.10195 0.000001000.00000 50 D4 -0.14698 0.07532 0.000001000.00000 51 D5 0.08148 -0.16035 0.000001000.00000 52 D6 0.02302 -0.04176 0.000001000.00000 53 D7 0.12233 -0.06342 0.000001000.00000 54 D8 0.05525 -0.13548 0.000001000.00000 55 D9 -0.00321 -0.01689 0.000001000.00000 56 D10 0.09610 -0.03855 0.000001000.00000 57 D11 -0.00377 -0.00773 0.000001000.00000 58 D12 0.11148 0.02371 0.000001000.00000 59 D13 -0.15116 0.03056 0.000001000.00000 60 D14 0.01385 -0.01018 0.000001000.00000 61 D15 0.12910 0.02127 0.000001000.00000 62 D16 -0.13353 0.02811 0.000001000.00000 63 D17 0.00549 -0.02270 0.000001000.00000 64 D18 0.12074 0.00875 0.000001000.00000 65 D19 -0.14189 0.01559 0.000001000.00000 66 D20 0.04289 -0.02691 0.000001000.00000 67 D21 -0.06662 -0.04207 0.000001000.00000 68 D22 0.00639 0.05856 0.000001000.00000 69 D23 -0.10312 0.04340 0.000001000.00000 70 D24 0.26709 -0.06459 0.000001000.00000 71 D25 0.15759 -0.07975 0.000001000.00000 72 D26 -0.04932 -0.06494 0.000001000.00000 73 D27 -0.13002 0.03252 0.000001000.00000 74 D28 0.05066 -0.04525 0.000001000.00000 75 D29 -0.03004 0.05222 0.000001000.00000 76 D30 0.01190 0.07480 0.000001000.00000 77 D31 0.03177 0.04817 0.000001000.00000 78 D32 0.00410 0.03208 0.000001000.00000 79 D33 0.00120 0.02560 0.000001000.00000 80 D34 0.00693 0.03233 0.000001000.00000 81 D35 -0.11546 -0.01874 0.000001000.00000 82 D36 -0.11836 -0.02522 0.000001000.00000 83 D37 -0.11263 -0.01848 0.000001000.00000 84 D38 0.11400 -0.00080 0.000001000.00000 85 D39 0.11110 -0.00728 0.000001000.00000 86 D40 0.11683 -0.00055 0.000001000.00000 87 D41 -0.08758 0.08342 0.000001000.00000 88 D42 0.01240 0.10311 0.000001000.00000 RFO step: Lambda0=2.349833719D-03 Lambda=-1.19758637D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.160 Iteration 1 RMS(Cart)= 0.03379926 RMS(Int)= 0.00105175 Iteration 2 RMS(Cart)= 0.00106281 RMS(Int)= 0.00052352 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00052352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60363 0.02082 0.00000 0.01683 0.01675 2.62038 R2 2.02896 0.00214 0.00000 -0.00027 -0.00027 2.02869 R3 2.03914 -0.00076 0.00000 -0.00807 -0.00807 2.03106 R4 2.58768 -0.00551 0.00000 0.00077 0.00063 2.58831 R5 2.02828 0.00269 0.00000 -0.00494 -0.00494 2.02335 R6 4.13100 0.01019 0.00000 0.01759 0.01772 4.14873 R7 2.02954 0.00004 0.00000 -0.00039 -0.00039 2.02915 R8 2.02660 0.00047 0.00000 0.00031 0.00031 2.02692 R9 2.60906 -0.01289 0.00000 -0.00160 -0.00141 2.60765 R10 2.03396 -0.00114 0.00000 0.00073 0.00073 2.03469 R11 2.03329 -0.00280 0.00000 -0.00383 -0.00383 2.02946 R12 2.64367 0.00507 0.00000 -0.00540 -0.00539 2.63827 R13 2.04490 -0.00538 0.00000 0.00895 0.00895 2.05385 R14 2.03162 -0.00016 0.00000 0.00143 0.00143 2.03306 R15 2.02941 0.00019 0.00000 0.00203 0.00203 2.03143 R16 3.90716 -0.00957 0.00000 -0.06660 -0.06673 3.84043 A1 2.10043 -0.00265 0.00000 0.01155 0.00959 2.11002 A2 2.07150 0.00017 0.00000 -0.00172 -0.00199 2.06950 A3 1.91065 0.00432 0.00000 0.03974 0.03924 1.94989 A4 2.11604 0.00158 0.00000 0.01064 0.01082 2.12686 A5 2.02209 0.00153 0.00000 -0.00415 -0.00425 2.01785 A6 2.05344 -0.00283 0.00000 -0.01226 -0.01240 2.04104 A7 1.74589 -0.00152 0.00000 -0.03428 -0.03430 1.71159 A8 2.07340 0.00199 0.00000 0.00828 0.00873 2.08213 A9 2.10899 -0.00121 0.00000 -0.00192 -0.00261 2.10638 A10 1.62605 -0.00262 0.00000 0.04463 0.04474 1.67080 A11 1.71646 0.00303 0.00000 -0.01637 -0.01670 1.69976 A12 2.01853 -0.00029 0.00000 -0.00252 -0.00238 2.01616 A13 1.82228 -0.00257 0.00000 0.02500 0.02407 1.84635 A14 1.75184 0.00020 0.00000 0.04778 0.04566 1.79750 A15 1.51893 0.00248 0.00000 -0.07156 -0.07186 1.44707 A16 2.08064 0.00288 0.00000 0.03624 0.03437 2.11501 A17 2.12416 -0.00398 0.00000 -0.03772 -0.03745 2.08671 A18 1.99180 0.00099 0.00000 -0.00305 -0.00183 1.98997 A19 2.07578 0.00863 0.00000 -0.00428 -0.00434 2.07143 A20 2.06544 -0.00365 0.00000 0.01802 0.01806 2.08349 A21 2.07754 -0.00431 0.00000 -0.00701 -0.00712 2.07042 A22 2.04145 -0.00075 0.00000 -0.00777 -0.00858 2.03287 A23 2.08458 0.00077 0.00000 -0.01751 -0.01832 2.06626 A24 2.00917 -0.00144 0.00000 -0.01027 -0.01080 1.99836 A25 1.80170 0.00076 0.00000 -0.01520 -0.01556 1.78614 A26 1.78648 0.00051 0.00000 -0.06508 -0.06500 1.72148 A27 1.71645 -0.00407 0.00000 0.00571 0.00585 1.72230 A28 1.84990 -0.00107 0.00000 0.03819 0.03817 1.88807 A29 1.57249 0.00433 0.00000 0.00687 0.00713 1.57963 A30 1.79087 -0.00065 0.00000 0.01663 0.01667 1.80755 D1 -3.10805 -0.00274 0.00000 -0.06129 -0.06171 3.11343 D2 0.49093 -0.00264 0.00000 -0.04433 -0.04470 0.44623 D3 -0.67290 0.00177 0.00000 0.02996 0.03009 -0.64281 D4 2.92608 0.00186 0.00000 0.04692 0.04710 2.97318 D5 -1.19234 0.00327 0.00000 -0.03861 -0.03860 -1.23093 D6 0.54041 -0.00015 0.00000 -0.00414 -0.00414 0.53627 D7 -3.04410 0.00103 0.00000 0.00507 0.00499 -3.03911 D8 1.48401 0.00429 0.00000 -0.05369 -0.05368 1.43033 D9 -3.06643 0.00087 0.00000 -0.01923 -0.01922 -3.08565 D10 -0.36775 0.00205 0.00000 -0.01001 -0.01009 -0.37784 D11 0.02412 0.00322 0.00000 0.03773 0.03798 0.06210 D12 -2.14021 0.00096 0.00000 -0.03289 -0.03391 -2.17412 D13 2.15353 -0.00049 0.00000 -0.01828 -0.01832 2.13521 D14 -2.06995 0.00204 0.00000 0.02435 0.02498 -2.04497 D15 2.04891 -0.00022 0.00000 -0.04626 -0.04691 2.00200 D16 0.05946 -0.00167 0.00000 -0.03165 -0.03131 0.02815 D17 2.17976 0.00243 0.00000 0.02058 0.02136 2.20112 D18 0.01543 0.00017 0.00000 -0.05003 -0.05053 -0.03510 D19 -1.97401 -0.00128 0.00000 -0.03542 -0.03493 -2.00895 D20 1.07402 0.00108 0.00000 -0.06560 -0.06580 1.00821 D21 -1.68639 0.00013 0.00000 -0.08312 -0.08355 -1.76994 D22 3.00949 0.00095 0.00000 0.02903 0.02972 3.03921 D23 0.24908 0.00000 0.00000 0.01150 0.01197 0.26106 D24 -0.59272 0.00098 0.00000 0.01738 0.01722 -0.57551 D25 2.93005 0.00004 0.00000 -0.00015 -0.00053 2.92952 D26 0.60996 0.00204 0.00000 0.06274 0.06241 0.67237 D27 -3.11616 -0.00099 0.00000 -0.00395 -0.00369 -3.11985 D28 -2.91548 0.00316 0.00000 0.08590 0.08557 -2.82992 D29 -0.35841 0.00013 0.00000 0.01921 0.01946 -0.33895 D30 1.20112 -0.00261 0.00000 0.02634 0.02636 1.22749 D31 -1.48308 -0.00252 0.00000 0.04331 0.04338 -1.43970 D32 0.01151 -0.00065 0.00000 0.01235 0.01251 0.02402 D33 -2.05108 -0.00111 0.00000 0.01234 0.01258 -2.03849 D34 2.21090 -0.00063 0.00000 0.01937 0.01994 2.23084 D35 -2.18146 0.00174 0.00000 0.03516 0.03445 -2.14702 D36 2.03913 0.00128 0.00000 0.03515 0.03452 2.07365 D37 0.01792 0.00176 0.00000 0.04219 0.04188 0.05980 D38 2.14432 -0.00173 0.00000 0.00772 0.00753 2.15185 D39 0.08173 -0.00218 0.00000 0.00771 0.00760 0.08933 D40 -1.93948 -0.00170 0.00000 0.01475 0.01495 -1.92452 D41 -1.10917 -0.00220 0.00000 0.03618 0.03593 -1.07324 D42 1.64857 -0.00108 0.00000 0.05934 0.05909 1.70766 Item Value Threshold Converged? Maximum Force 0.020816 0.000450 NO RMS Force 0.003828 0.000300 NO Maximum Displacement 0.119479 0.001800 NO RMS Displacement 0.033841 0.001200 NO Predicted change in Energy=-1.953535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020262 -0.553285 0.174954 2 6 0 0.161881 0.313950 1.241496 3 6 0 1.293559 0.284082 2.012487 4 6 0 0.918201 -1.621020 3.036950 5 6 0 -0.244248 -2.120721 2.486350 6 6 0 -0.293572 -2.337842 1.108104 7 1 0 -0.924560 -0.533624 -0.403263 8 1 0 0.831187 -0.813740 -0.427024 9 1 0 -0.734228 0.667715 1.708674 10 1 0 2.224324 -0.014699 1.568174 11 1 0 1.375602 0.897844 2.888291 12 1 0 0.970665 -1.350528 4.077810 13 1 0 1.865384 -1.886618 2.606070 14 1 0 -1.179115 -2.018488 3.031163 15 1 0 0.600390 -2.724499 0.651186 16 1 0 -1.208195 -2.708000 0.681436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386645 0.000000 3 C 2.409115 1.369677 0.000000 4 C 3.195589 2.745867 2.195411 0.000000 5 C 2.801709 2.764457 2.893523 1.379909 0.000000 6 C 2.032267 2.693924 3.195525 2.388028 1.396114 7 H 1.073534 2.145685 3.380021 4.051329 3.366239 8 H 1.074793 2.122172 2.714814 3.557863 3.369348 9 H 2.086357 1.070708 2.086000 3.119799 2.936024 10 H 2.696165 2.113860 1.073782 2.538410 3.372273 11 H 3.378818 2.127437 1.072599 2.564370 3.449233 12 H 4.104852 3.386635 2.653633 1.076711 2.145216 13 H 3.353172 3.099433 2.321910 1.073944 2.125955 14 H 3.412871 3.231322 3.528972 2.134655 1.086853 15 H 2.307850 3.126168 3.374193 2.647742 2.108503 16 H 2.512071 3.364960 4.121046 3.354331 2.128804 6 7 8 9 10 6 C 0.000000 7 H 2.436715 0.000000 8 H 2.438153 1.778110 0.000000 9 H 3.096487 2.437154 3.034212 0.000000 10 H 3.456655 3.751176 2.561272 3.039484 0.000000 11 H 4.052761 4.263118 3.770574 2.428135 1.815427 12 H 3.375238 4.933479 4.538846 3.548629 3.107148 13 H 2.666195 4.320933 3.379392 3.753388 2.170287 14 H 2.141104 3.750320 4.177534 3.026976 4.211758 15 H 1.075847 2.870064 2.206083 3.795603 3.289535 16 H 1.074987 2.446412 2.995995 3.560241 4.452231 11 12 13 14 15 11 H 0.000000 12 H 2.575676 0.000000 13 H 2.841262 1.803866 0.000000 14 H 3.879689 2.482578 3.076860 0.000000 15 H 4.327466 3.710343 2.474636 3.054403 0.000000 16 H 4.954627 4.257407 3.718302 2.448977 1.808913 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 -0.999061 1.241919 0.136861 2 6 0 -1.322975 0.038394 -0.470915 3 6 0 -1.173453 -1.160587 0.174145 4 6 0 1.020711 -1.233997 0.183255 5 6 0 1.438554 -0.041971 -0.372292 6 6 0 1.029540 1.153714 0.221156 7 1 0 -1.098130 2.170811 -0.392119 8 1 0 -1.200104 1.358375 1.186242 9 1 0 -1.254678 0.026279 -1.539374 10 1 0 -1.286490 -1.200850 1.241202 11 1 0 -1.340261 -2.085146 -0.343381 12 1 0 1.233326 -2.175881 -0.293143 13 1 0 0.881376 -1.303237 1.245869 14 1 0 1.769021 -0.023115 -1.407514 15 1 0 0.995014 1.168273 1.296351 16 1 0 1.341027 2.079656 -0.227402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5724967 3.8141977 2.4157719 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 229.8252057770 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) = -231.601290751 A.U. after 13 cycles Convg = 0.2907D-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 -0.007680806 -0.023969011 -0.007152752 2 6 0.010646067 0.005669360 0.015347143 3 6 -0.010892964 0.016397091 -0.011578137 4 6 -0.009238727 -0.021039603 0.005902134 5 6 0.012436005 0.013479839 0.016540973 6 6 0.003824190 0.004899511 -0.017623580 7 1 -0.002210552 0.006073556 0.001539916 8 1 0.002818015 -0.000853929 0.001773324 9 1 -0.002132354 0.007585401 0.000541779 10 1 0.000249766 -0.002325920 0.001474859 11 1 -0.000513932 0.000152746 0.000356360 12 1 -0.002129937 0.001154786 -0.002239607 13 1 -0.001711515 -0.002482665 -0.000045092 14 1 0.007821015 0.000208461 -0.003524131 15 1 -0.002072091 -0.004944336 0.000353572 16 1 0.000787819 -0.000005287 -0.001666761 ------------------------------------------------------------------- Cartesian Forces: Max 0.023969011 RMS 0.008368562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016067595 RMS 0.004279997 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 25 26 27 Eigenvalues --- -0.28037 -0.00711 0.00142 0.00551 0.01083 Eigenvalues --- 0.01419 0.01683 0.02453 0.02575 0.03151 Eigenvalues --- 0.03281 0.03771 0.04285 0.04773 0.04953 Eigenvalues --- 0.05090 0.05514 0.06083 0.06232 0.07114 Eigenvalues --- 0.08755 0.09975 0.10000 0.11361 0.12837 Eigenvalues --- 0.13036 0.16263 0.26382 0.31713 0.32122 Eigenvalues --- 0.32798 0.34131 0.35538 0.38094 0.38168 Eigenvalues --- 0.38616 0.38682 0.39946 0.40470 0.41540 Eigenvalues --- 0.46856 0.625921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.25278 -0.02666 0.01309 0.25832 -0.03208 R6 R7 R8 R9 R10 1 -0.39140 -0.00265 -0.00494 0.24026 0.02616 R11 R12 R13 R14 R15 1 -0.00905 -0.25138 0.03544 0.00084 0.00320 R16 A1 A2 A3 A4 1 0.57022 0.12659 -0.00475 -0.02547 0.07015 A5 A6 A7 A8 A9 1 -0.03123 -0.01932 -0.02450 -0.02155 0.01313 A10 A11 A12 A13 A14 1 0.10462 -0.05747 0.00012 0.12855 0.00555 A15 A16 A17 A18 A19 1 -0.01202 -0.10555 0.05628 -0.00135 -0.05257 A20 A21 A22 A23 A24 1 0.03468 0.02023 0.05832 -0.01266 0.02912 A25 A26 A27 A28 A29 1 -0.15937 -0.05821 0.05783 -0.02436 -0.13814 A30 D1 D2 D3 D4 1 0.04194 -0.06577 -0.10340 0.09805 0.06042 D5 D6 D7 D8 D9 1 -0.14837 -0.04568 -0.06750 -0.11287 -0.01019 D10 D11 D12 D13 D14 1 -0.03201 -0.01905 0.03416 0.03812 -0.01542 D15 D16 D17 D18 D19 1 0.03778 0.04174 -0.02582 0.02739 0.03135 D20 D21 D22 D23 D24 1 0.00287 -0.00828 0.05008 0.03894 -0.07260 D25 D26 D27 D28 D29 1 -0.08374 -0.09507 0.03128 -0.08082 0.04553 D30 D31 D32 D33 D34 1 0.06429 0.02666 0.03012 0.02443 0.02651 D35 D36 D37 D38 D39 1 -0.03151 -0.03720 -0.03512 -0.00495 -0.01064 D40 D41 D42 1 -0.00856 0.05902 0.07327 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04312 -0.25278 -0.03225 -0.28037 2 R2 0.00191 -0.02666 -0.00282 -0.00711 3 R3 0.00183 0.01309 -0.00132 0.00142 4 R4 -0.04620 0.25832 -0.00116 0.00551 5 R5 -0.00044 -0.03208 -0.00450 0.01083 6 R6 0.33139 -0.39140 0.00024 0.01419 7 R7 -0.00245 -0.00265 -0.00024 0.01683 8 R8 -0.00294 -0.00494 0.00245 0.02453 9 R9 -0.03463 0.24026 0.00235 0.02575 10 R10 -0.00246 0.02616 -0.00237 0.03151 11 R11 -0.00263 -0.00905 -0.00239 0.03281 12 R12 0.02787 -0.25138 0.00501 0.03771 13 R13 0.00069 0.03544 0.00652 0.04285 14 R14 0.00177 0.00084 0.00262 0.04773 15 R15 0.00214 0.00320 -0.00097 0.04953 16 R16 -0.36941 0.57022 -0.00255 0.05090 17 A1 0.03386 0.12659 -0.00093 0.05514 18 A2 0.04164 -0.00475 -0.00091 0.06083 19 A3 -0.24747 -0.02547 -0.00597 0.06232 20 A4 -0.03994 0.07015 -0.00042 0.07114 21 A5 0.00179 -0.03123 0.00252 0.08755 22 A6 0.02550 -0.01932 0.00047 0.09975 23 A7 -0.05793 -0.02450 -0.00209 0.10000 24 A8 -0.00396 -0.02155 -0.00075 0.11361 25 A9 0.02774 0.01313 -0.00094 0.12837 26 A10 -0.02001 0.10462 -0.00239 0.13036 27 A11 -0.01070 -0.05747 0.00512 0.16263 28 A12 0.01372 0.00012 -0.01252 0.26382 29 A13 -0.08017 0.12855 -0.00005 0.31713 30 A14 0.05381 0.00555 0.00585 0.32122 31 A15 -0.11875 -0.01202 0.00247 0.32798 32 A16 -0.08860 -0.10555 0.00470 0.34131 33 A17 -0.11233 0.05628 0.00543 0.35538 34 A18 0.28089 -0.00135 -0.00065 0.38094 35 A19 0.00689 -0.05257 0.00046 0.38168 36 A20 -0.00775 0.03468 0.00109 0.38616 37 A21 0.03480 0.02023 -0.00017 0.38682 38 A22 -0.00815 0.05832 0.00289 0.39946 39 A23 -0.01782 -0.01266 0.00142 0.40470 40 A24 -0.02172 0.02912 0.00751 0.41540 41 A25 0.12749 -0.15937 0.00365 0.46856 42 A26 0.08433 -0.05821 -0.00481 0.62592 43 A27 0.07203 0.05783 0.000001000.00000 44 A28 -0.00379 -0.02436 0.000001000.00000 45 A29 0.03693 -0.13814 0.000001000.00000 46 A30 0.04380 0.04194 0.000001000.00000 47 D1 0.22380 -0.06577 0.000001000.00000 48 D2 0.24497 -0.10340 0.000001000.00000 49 D3 -0.16920 0.09805 0.000001000.00000 50 D4 -0.14803 0.06042 0.000001000.00000 51 D5 0.08306 -0.14837 0.000001000.00000 52 D6 0.02376 -0.04568 0.000001000.00000 53 D7 0.12521 -0.06750 0.000001000.00000 54 D8 0.05527 -0.11287 0.000001000.00000 55 D9 -0.00403 -0.01019 0.000001000.00000 56 D10 0.09742 -0.03201 0.000001000.00000 57 D11 -0.00703 -0.01905 0.000001000.00000 58 D12 0.10794 0.03416 0.000001000.00000 59 D13 -0.15505 0.03812 0.000001000.00000 60 D14 0.01318 -0.01542 0.000001000.00000 61 D15 0.12816 0.03778 0.000001000.00000 62 D16 -0.13483 0.04174 0.000001000.00000 63 D17 0.00495 -0.02582 0.000001000.00000 64 D18 0.11993 0.02739 0.000001000.00000 65 D19 -0.14306 0.03135 0.000001000.00000 66 D20 0.04670 0.00287 0.000001000.00000 67 D21 -0.06312 -0.00828 0.000001000.00000 68 D22 -0.00214 0.05008 0.000001000.00000 69 D23 -0.11196 0.03894 0.000001000.00000 70 D24 0.26585 -0.07260 0.000001000.00000 71 D25 0.15603 -0.08374 0.000001000.00000 72 D26 -0.04650 -0.09507 0.000001000.00000 73 D27 -0.12784 0.03128 0.000001000.00000 74 D28 0.05361 -0.08082 0.000001000.00000 75 D29 -0.02774 0.04553 0.000001000.00000 76 D30 0.01547 0.06429 0.000001000.00000 77 D31 0.03664 0.02666 0.000001000.00000 78 D32 0.00311 0.03012 0.000001000.00000 79 D33 -0.00140 0.02443 0.000001000.00000 80 D34 0.00564 0.02651 0.000001000.00000 81 D35 -0.10701 -0.03151 0.000001000.00000 82 D36 -0.11152 -0.03720 0.000001000.00000 83 D37 -0.10448 -0.03512 0.000001000.00000 84 D38 0.11343 -0.00495 0.000001000.00000 85 D39 0.10891 -0.01064 0.000001000.00000 86 D40 0.11596 -0.00856 0.000001000.00000 87 D41 -0.08502 0.05902 0.000001000.00000 88 D42 0.01508 0.07327 0.000001000.00000 RFO step: Lambda0=3.662201443D-03 Lambda=-9.19238341D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.213 Iteration 1 RMS(Cart)= 0.02940768 RMS(Int)= 0.00079645 Iteration 2 RMS(Cart)= 0.00077198 RMS(Int)= 0.00024921 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00024921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62038 0.01567 0.00000 0.00514 0.00509 2.62547 R2 2.02869 0.00114 0.00000 -0.00091 -0.00091 2.02777 R3 2.03106 0.00145 0.00000 -0.00406 -0.00406 2.02700 R4 2.58831 -0.01068 0.00000 -0.00008 -0.00002 2.58830 R5 2.02335 0.00453 0.00000 0.00913 0.00913 2.03247 R6 4.14873 0.01342 0.00000 -0.02765 -0.02754 4.12119 R7 2.02915 0.00025 0.00000 0.00092 0.00092 2.03007 R8 2.02692 0.00034 0.00000 0.00063 0.00063 2.02755 R9 2.60765 -0.01607 0.00000 0.00106 0.00105 2.60870 R10 2.03469 -0.00198 0.00000 -0.00101 -0.00101 2.03368 R11 2.02946 -0.00088 0.00000 -0.00241 -0.00241 2.02705 R12 2.63827 0.01407 0.00000 -0.01127 -0.01127 2.62700 R13 2.05385 -0.00847 0.00000 -0.00946 -0.00946 2.04439 R14 2.03306 -0.00009 0.00000 -0.00187 -0.00187 2.03119 R15 2.03143 -0.00001 0.00000 -0.00118 -0.00118 2.03025 R16 3.84043 -0.00833 0.00000 0.05122 0.05110 3.89153 A1 2.11002 -0.00507 0.00000 0.01531 0.01508 2.12510 A2 2.06950 0.00058 0.00000 0.00133 0.00096 2.07046 A3 1.94989 0.00264 0.00000 0.01439 0.01348 1.96337 A4 2.12686 0.00069 0.00000 -0.00682 -0.00699 2.11987 A5 2.01785 0.00129 0.00000 0.02637 0.02590 2.04374 A6 2.04104 -0.00155 0.00000 0.00382 0.00312 2.04415 A7 1.71159 0.00102 0.00000 0.02621 0.02622 1.73781 A8 2.08213 0.00177 0.00000 -0.01513 -0.01491 2.06722 A9 2.10638 -0.00145 0.00000 0.00681 0.00621 2.11259 A10 1.67080 -0.00492 0.00000 -0.02160 -0.02147 1.64933 A11 1.69976 0.00251 0.00000 0.01523 0.01490 1.71467 A12 2.01616 0.00021 0.00000 -0.00059 -0.00052 2.01563 A13 1.84635 -0.00470 0.00000 -0.01772 -0.01774 1.82861 A14 1.79750 -0.00004 0.00000 -0.01001 -0.01014 1.78737 A15 1.44707 0.00447 0.00000 0.01425 0.01431 1.46138 A16 2.11501 0.00142 0.00000 0.00766 0.00757 2.12258 A17 2.08671 -0.00187 0.00000 -0.01286 -0.01292 2.07379 A18 1.98997 0.00075 0.00000 0.01212 0.01217 2.00214 A19 2.07143 0.00757 0.00000 0.01145 0.01101 2.08245 A20 2.08349 -0.00463 0.00000 -0.01451 -0.01462 2.06887 A21 2.07042 -0.00242 0.00000 -0.00898 -0.00902 2.06140 A22 2.03287 -0.00096 0.00000 0.01844 0.01827 2.05114 A23 2.06626 0.00234 0.00000 0.00570 0.00468 2.07093 A24 1.99836 -0.00197 0.00000 0.00740 0.00717 2.00554 A25 1.78614 0.00310 0.00000 0.00714 0.00709 1.79324 A26 1.72148 0.00400 0.00000 -0.01598 -0.01593 1.70555 A27 1.72230 -0.00396 0.00000 -0.04759 -0.04769 1.67461 A28 1.88807 -0.00352 0.00000 -0.02867 -0.02878 1.85929 A29 1.57963 0.00566 0.00000 0.00867 0.00891 1.58854 A30 1.80755 -0.00113 0.00000 -0.02656 -0.02669 1.78085 D1 3.11343 0.00182 0.00000 -0.05094 -0.05091 3.06251 D2 0.44623 0.00127 0.00000 -0.10577 -0.10606 0.34017 D3 -0.64281 -0.00058 0.00000 0.00967 0.00992 -0.63289 D4 2.97318 -0.00114 0.00000 -0.04516 -0.04523 2.92795 D5 -1.23093 0.00401 0.00000 0.01403 0.01418 -1.21675 D6 0.53627 -0.00071 0.00000 0.00050 0.00058 0.53685 D7 -3.03911 0.00075 0.00000 -0.02309 -0.02305 -3.06215 D8 1.43033 0.00530 0.00000 0.07523 0.07516 1.50549 D9 -3.08565 0.00059 0.00000 0.06171 0.06156 -3.02409 D10 -0.37784 0.00205 0.00000 0.03812 0.03793 -0.33991 D11 0.06210 0.00109 0.00000 0.01109 0.01117 0.07327 D12 -2.17412 0.00188 0.00000 0.01675 0.01661 -2.15751 D13 2.13521 0.00023 0.00000 0.00111 0.00105 2.13626 D14 -2.04497 0.00016 0.00000 0.02626 0.02643 -2.01854 D15 2.00200 0.00096 0.00000 0.03191 0.03186 2.03386 D16 0.02815 -0.00070 0.00000 0.01628 0.01630 0.04444 D17 2.20112 0.00047 0.00000 0.02839 0.02870 2.22983 D18 -0.03510 0.00126 0.00000 0.03404 0.03414 -0.00096 D19 -2.00895 -0.00040 0.00000 0.01841 0.01858 -1.99037 D20 1.00821 0.00263 0.00000 0.03172 0.03202 1.04023 D21 -1.76994 0.00156 0.00000 0.06994 0.07013 -1.69981 D22 3.03921 -0.00038 0.00000 0.00876 0.00886 3.04807 D23 0.26106 -0.00146 0.00000 0.04698 0.04697 0.30803 D24 -0.57551 0.00056 0.00000 0.02868 0.02876 -0.54675 D25 2.92952 -0.00052 0.00000 0.06690 0.06687 2.99640 D26 0.67237 0.00125 0.00000 -0.04308 -0.04325 0.62912 D27 -3.11985 -0.00042 0.00000 0.00829 0.00847 -3.11138 D28 -2.82992 0.00183 0.00000 -0.08222 -0.08240 -2.91231 D29 -0.33895 0.00016 0.00000 -0.03085 -0.03068 -0.36963 D30 1.22749 -0.00316 0.00000 -0.04264 -0.04257 1.18492 D31 -1.43970 -0.00372 0.00000 -0.09747 -0.09772 -1.53742 D32 0.02402 -0.00152 0.00000 0.02841 0.02798 0.05200 D33 -2.03849 -0.00197 0.00000 0.01076 0.01065 -2.02784 D34 2.23084 -0.00132 0.00000 0.00404 0.00424 2.23507 D35 -2.14702 0.00143 0.00000 0.01544 0.01531 -2.13170 D36 2.07365 0.00098 0.00000 -0.00221 -0.00202 2.07164 D37 0.05980 0.00162 0.00000 -0.00893 -0.00843 0.05137 D38 2.15185 -0.00132 0.00000 0.01530 0.01483 2.16668 D39 0.08933 -0.00177 0.00000 -0.00235 -0.00250 0.08683 D40 -1.92452 -0.00112 0.00000 -0.00906 -0.00891 -1.93344 D41 -1.07324 -0.00312 0.00000 -0.04504 -0.04485 -1.11809 D42 1.70766 -0.00254 0.00000 -0.08418 -0.08400 1.62366 Item Value Threshold Converged? Maximum Force 0.016068 0.000450 NO RMS Force 0.004280 0.000300 NO Maximum Displacement 0.152949 0.001800 NO RMS Displacement 0.029471 0.001200 NO Predicted change in Energy=-1.463143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038771 -0.541228 0.180704 2 6 0 0.148664 0.324040 1.251426 3 6 0 1.276781 0.268705 2.026204 4 6 0 0.926474 -1.629269 3.041602 5 6 0 -0.231145 -2.123367 2.474616 6 6 0 -0.268980 -2.366298 1.106382 7 1 0 -0.950510 -0.550519 -0.385056 8 1 0 0.812572 -0.821956 -0.408340 9 1 0 -0.732701 0.748652 1.698284 10 1 0 2.196027 -0.048402 1.569602 11 1 0 1.382840 0.890301 2.894281 12 1 0 0.970838 -1.347952 4.079411 13 1 0 1.870237 -1.899991 2.609587 14 1 0 -1.168672 -1.961995 2.989777 15 1 0 0.627400 -2.736100 0.642625 16 1 0 -1.184040 -2.724092 0.671753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389340 0.000000 3 C 2.406769 1.369668 0.000000 4 C 3.209403 2.761364 2.180838 0.000000 5 C 2.793242 2.762290 2.863027 1.380466 0.000000 6 C 2.059310 2.726423 3.190406 2.391108 1.390148 7 H 1.073051 2.156644 3.383212 4.053240 3.342015 8 H 1.072644 2.123417 2.707772 3.544971 3.330833 9 H 2.109118 1.075538 2.091864 3.195602 3.017075 10 H 2.676982 2.105147 1.074269 2.505531 3.318989 11 H 3.381383 2.131388 1.072935 2.564801 3.444308 12 H 4.107314 3.386595 2.631129 1.076176 2.149744 13 H 3.374911 3.123256 2.322880 1.072668 2.117527 14 H 3.344570 3.159619 3.447425 2.122034 1.081845 15 H 2.339790 3.156626 3.371178 2.658874 2.113938 16 H 2.513497 3.376867 4.104511 3.356946 2.125840 6 7 8 9 10 6 C 0.000000 7 H 2.446615 0.000000 8 H 2.418497 1.784006 0.000000 9 H 3.204419 2.464872 3.048367 0.000000 10 H 3.415182 3.738115 2.534677 3.037976 0.000000 11 H 4.065775 4.274873 3.763553 2.434335 1.815822 12 H 3.378325 4.925337 4.521242 3.601049 3.080431 13 H 2.655808 4.329616 3.374714 3.823751 2.148509 14 H 2.126049 3.664609 4.095389 3.034079 4.123097 15 H 1.074858 2.884908 2.191521 3.886874 3.247091 16 H 1.074362 2.428127 2.961618 3.649304 4.403442 11 12 13 14 15 11 H 0.000000 12 H 2.565941 0.000000 13 H 2.846811 1.809434 0.000000 14 H 3.828175 2.478276 3.063226 0.000000 15 H 4.334909 3.722420 2.472380 3.055198 0.000000 16 H 4.959066 4.260210 3.709845 2.440136 1.811714 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 -1.021485 1.230497 0.136282 2 6 0 -1.341324 0.015293 -0.456381 3 6 0 -1.134411 -1.172961 0.192642 4 6 0 1.045691 -1.224294 0.168693 5 6 0 1.419992 -0.019526 -0.391770 6 6 0 1.034976 1.166165 0.223384 7 1 0 -1.114358 2.159037 -0.393460 8 1 0 -1.173981 1.343328 1.192018 9 1 0 -1.373690 -0.012175 -1.531080 10 1 0 -1.207345 -1.190098 1.264295 11 1 0 -1.315742 -2.110012 -0.297504 12 1 0 1.249590 -2.161295 -0.319784 13 1 0 0.938724 -1.287908 1.234117 14 1 0 1.659144 0.007721 -1.446498 15 1 0 1.009080 1.182650 1.297804 16 1 0 1.307948 2.097711 -0.237009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638796 3.8122696 2.4166893 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 229.7757426229 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) = -231.601710833 A.U. after 13 cycles Convg = 0.3885D-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 -0.005760571 -0.019556533 -0.000618196 2 6 0.003665061 0.006445489 0.007603978 3 6 -0.006069406 0.013062785 -0.009350817 4 6 -0.007095537 -0.015126940 0.001396700 5 6 0.011865590 0.012159140 0.014456352 6 6 0.000750776 0.005413533 -0.013858163 7 1 -0.001606189 0.007790699 0.000921238 8 1 0.003301528 0.000090950 0.000247589 9 1 -0.000204526 0.002433642 -0.001068664 10 1 0.000602263 -0.001900123 0.002414201 11 1 -0.000796913 0.000380166 -0.000177700 12 1 -0.002140185 0.000668675 -0.002318042 13 1 -0.000023345 -0.004113752 0.002009868 14 1 0.004275197 -0.002510010 -0.000984025 15 1 -0.001532898 -0.004559937 0.000787309 16 1 0.000769153 -0.000677784 -0.001461629 ------------------------------------------------------------------- Cartesian Forces: Max 0.019556533 RMS 0.006456697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012819809 RMS 0.003204252 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 24 25 26 27 28 Eigenvalues --- -0.25942 -0.00050 0.00549 0.00853 0.01236 Eigenvalues --- 0.01538 0.01795 0.02525 0.02698 0.03094 Eigenvalues --- 0.03319 0.03904 0.04510 0.04672 0.05115 Eigenvalues --- 0.05150 0.05689 0.06094 0.06337 0.07040 Eigenvalues --- 0.08766 0.09960 0.10253 0.11498 0.12933 Eigenvalues --- 0.13049 0.16545 0.26497 0.31907 0.32194 Eigenvalues --- 0.32834 0.34305 0.35807 0.38100 0.38173 Eigenvalues --- 0.38621 0.38683 0.39981 0.40479 0.42096 Eigenvalues --- 0.46953 0.626961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.24508 -0.02788 0.01519 0.26011 -0.02482 R6 R7 R8 R9 R10 1 -0.43304 -0.00164 -0.00474 0.23578 0.02537 R11 R12 R13 R14 R15 1 -0.01221 -0.25114 0.02789 0.00093 0.00350 R16 A1 A2 A3 A4 1 0.55475 0.11550 -0.01284 -0.01444 0.06914 A5 A6 A7 A8 A9 1 -0.02558 -0.02486 -0.01607 -0.03074 0.01719 A10 A11 A12 A13 A14 1 0.11551 -0.05974 -0.00227 0.13361 0.01517 A15 A16 A17 A18 A19 1 -0.04118 -0.09901 0.04486 0.01007 -0.04766 A20 A21 A22 A23 A24 1 0.03057 0.01703 0.05886 -0.01772 0.02180 A25 A26 A27 A28 A29 1 -0.16025 -0.04984 0.04757 -0.02144 -0.13605 A30 D1 D2 D3 D4 1 0.04796 -0.07662 -0.11908 0.09845 0.05599 D5 D6 D7 D8 D9 1 -0.14553 -0.02817 -0.06795 -0.10322 0.01414 D10 D11 D12 D13 D14 1 -0.02564 -0.00294 0.03787 0.03580 0.00410 D15 D16 D17 D18 D19 1 0.04491 0.04284 -0.00725 0.03356 0.03149 D20 D21 D22 D23 D24 1 -0.01408 -0.01800 0.05573 0.05181 -0.05208 D25 D26 D27 D28 D29 1 -0.05600 -0.08104 0.03545 -0.07395 0.04253 D30 D31 D32 D33 D34 1 0.05133 0.00887 0.03183 0.02103 0.02608 D35 D36 D37 D38 D39 1 -0.02181 -0.03261 -0.02756 -0.00761 -0.01840 D40 D41 D42 1 -0.01335 0.07076 0.07784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04463 -0.24508 -0.02330 -0.25942 2 R2 0.00184 -0.02788 -0.00057 -0.00050 3 R3 0.00164 0.01519 -0.00087 0.00549 4 R4 -0.04673 0.26011 -0.00153 0.00853 5 R5 -0.00011 -0.02482 0.00279 0.01236 6 R6 0.32851 -0.43304 0.00025 0.01538 7 R7 -0.00246 -0.00164 -0.00154 0.01795 8 R8 -0.00296 -0.00474 -0.00322 0.02525 9 R9 -0.03539 0.23578 0.00149 0.02698 10 R10 -0.00252 0.02537 -0.00134 0.03094 11 R11 -0.00277 -0.01221 -0.00025 0.03319 12 R12 0.02650 -0.25114 0.00329 0.03904 13 R13 0.00037 0.02789 0.00618 0.04510 14 R14 0.00167 0.00093 0.00347 0.04672 15 R15 0.00207 0.00350 -0.00074 0.05115 16 R16 -0.36880 0.55475 -0.00132 0.05150 17 A1 0.03406 0.11550 -0.00068 0.05689 18 A2 0.04625 -0.01284 -0.00143 0.06094 19 A3 -0.23758 -0.01444 -0.00599 0.06337 20 A4 -0.03898 0.06914 0.00135 0.07040 21 A5 0.00334 -0.02558 0.00255 0.08766 22 A6 0.02556 -0.02486 -0.00129 0.09960 23 A7 -0.05539 -0.01607 0.00301 0.10253 24 A8 -0.00504 -0.03074 0.00205 0.11498 25 A9 0.03012 0.01719 0.00125 0.12933 26 A10 -0.02188 0.11551 0.00216 0.13049 27 A11 -0.01137 -0.05974 0.00340 0.16545 28 A12 0.01421 -0.00227 -0.00675 0.26497 29 A13 -0.08137 0.13361 0.00122 0.31907 30 A14 0.05686 0.01517 0.00562 0.32194 31 A15 -0.12462 -0.04118 0.00304 0.32834 32 A16 -0.09375 -0.09901 0.00164 0.34305 33 A17 -0.11403 0.04486 0.00736 0.35807 34 A18 0.28518 0.01007 0.00012 0.38100 35 A19 0.00890 -0.04766 0.00079 0.38173 36 A20 -0.00964 0.03057 0.00073 0.38621 37 A21 0.03788 0.01703 0.00000 0.38683 38 A22 -0.00731 0.05886 0.00273 0.39981 39 A23 -0.01608 -0.01772 0.00179 0.40479 40 A24 -0.01989 0.02180 0.00217 0.42096 41 A25 0.12584 -0.16025 0.00175 0.46953 42 A26 0.08568 -0.04984 -0.00504 0.62696 43 A27 0.07217 0.04757 0.000001000.00000 44 A28 -0.00257 -0.02144 0.000001000.00000 45 A29 0.03693 -0.13605 0.000001000.00000 46 A30 0.04148 0.04796 0.000001000.00000 47 D1 0.22324 -0.07662 0.000001000.00000 48 D2 0.24331 -0.11908 0.000001000.00000 49 D3 -0.17128 0.09845 0.000001000.00000 50 D4 -0.15121 0.05599 0.000001000.00000 51 D5 0.08378 -0.14553 0.000001000.00000 52 D6 0.02459 -0.02817 0.000001000.00000 53 D7 0.12450 -0.06795 0.000001000.00000 54 D8 0.05863 -0.10322 0.000001000.00000 55 D9 -0.00056 0.01414 0.000001000.00000 56 D10 0.09935 -0.02564 0.000001000.00000 57 D11 -0.00735 -0.00294 0.000001000.00000 58 D12 0.11029 0.03787 0.000001000.00000 59 D13 -0.15659 0.03580 0.000001000.00000 60 D14 0.01347 0.00410 0.000001000.00000 61 D15 0.13111 0.04491 0.000001000.00000 62 D16 -0.13577 0.04284 0.000001000.00000 63 D17 0.00516 -0.00725 0.000001000.00000 64 D18 0.12280 0.03356 0.000001000.00000 65 D19 -0.14408 0.03149 0.000001000.00000 66 D20 0.04550 -0.01408 0.000001000.00000 67 D21 -0.06407 -0.01800 0.000001000.00000 68 D22 0.00039 0.05573 0.000001000.00000 69 D23 -0.10918 0.05181 0.000001000.00000 70 D24 0.26794 -0.05208 0.000001000.00000 71 D25 0.15837 -0.05600 0.000001000.00000 72 D26 -0.04643 -0.08104 0.000001000.00000 73 D27 -0.12797 0.03545 0.000001000.00000 74 D28 0.05185 -0.07395 0.000001000.00000 75 D29 -0.02969 0.04253 0.000001000.00000 76 D30 0.01036 0.05133 0.000001000.00000 77 D31 0.03043 0.00887 0.000001000.00000 78 D32 0.00493 0.03183 0.000001000.00000 79 D33 0.00024 0.02103 0.000001000.00000 80 D34 0.00659 0.02608 0.000001000.00000 81 D35 -0.10443 -0.02181 0.000001000.00000 82 D36 -0.10912 -0.03261 0.000001000.00000 83 D37 -0.10277 -0.02756 0.000001000.00000 84 D38 0.10999 -0.00761 0.000001000.00000 85 D39 0.10529 -0.01840 0.000001000.00000 86 D40 0.11164 -0.01335 0.000001000.00000 87 D41 -0.08617 0.07076 0.000001000.00000 88 D42 0.01212 0.07784 0.000001000.00000 RFO step: Lambda0=2.076710759D-03 Lambda=-4.16804040D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.03724867 RMS(Int)= 0.00109304 Iteration 2 RMS(Cart)= 0.00105763 RMS(Int)= 0.00056743 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00056743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 0.00738 0.00000 0.00259 0.00216 2.62763 R2 2.02777 0.00081 0.00000 -0.00245 -0.00245 2.02532 R3 2.02700 0.00246 0.00000 -0.00194 -0.00194 2.02507 R4 2.58830 -0.00557 0.00000 0.00235 0.00238 2.59068 R5 2.03247 0.00068 0.00000 -0.00274 -0.00274 2.02974 R6 4.12119 0.01158 0.00000 -0.00150 -0.00122 4.11996 R7 2.03007 0.00005 0.00000 -0.00066 -0.00066 2.02941 R8 2.02755 0.00000 0.00000 -0.00082 -0.00082 2.02674 R9 2.60870 -0.01282 0.00000 0.00471 0.00481 2.61351 R10 2.03368 -0.00215 0.00000 -0.00453 -0.00453 2.02915 R11 2.02705 0.00021 0.00000 -0.00299 -0.00299 2.02405 R12 2.62700 0.01165 0.00000 -0.01798 -0.01768 2.60932 R13 2.04439 -0.00455 0.00000 -0.00623 -0.00623 2.03816 R14 2.03119 -0.00005 0.00000 -0.00086 -0.00086 2.03032 R15 2.03025 0.00016 0.00000 -0.00079 -0.00079 2.02946 R16 3.89153 -0.00482 0.00000 0.10436 0.10408 3.99561 A1 2.12510 -0.00548 0.00000 -0.02041 -0.01998 2.10512 A2 2.07046 0.00055 0.00000 -0.00515 -0.00608 2.06438 A3 1.96337 0.00240 0.00000 0.03892 0.03920 2.00257 A4 2.11987 0.00089 0.00000 0.00664 0.00671 2.12658 A5 2.04374 -0.00077 0.00000 -0.02131 -0.02153 2.02221 A6 2.04415 -0.00004 0.00000 0.02241 0.02236 2.06651 A7 1.73781 0.00086 0.00000 0.03544 0.03598 1.77379 A8 2.06722 0.00193 0.00000 -0.00144 -0.00114 2.06608 A9 2.11259 -0.00139 0.00000 0.00519 0.00512 2.11772 A10 1.64933 -0.00400 0.00000 -0.01554 -0.01581 1.63351 A11 1.71467 0.00191 0.00000 -0.02586 -0.02617 1.68850 A12 2.01563 -0.00004 0.00000 -0.00199 -0.00230 2.01333 A13 1.82861 -0.00363 0.00000 -0.04689 -0.04731 1.78129 A14 1.78737 0.00059 0.00000 0.00595 0.00284 1.79021 A15 1.46138 0.00453 0.00000 0.08252 0.08276 1.54414 A16 2.12258 -0.00021 0.00000 -0.04991 -0.05063 2.07195 A17 2.07379 -0.00036 0.00000 0.02386 0.02488 2.09867 A18 2.00214 0.00018 0.00000 0.01679 0.01586 2.01800 A19 2.08245 0.00574 0.00000 0.03551 0.03535 2.11780 A20 2.06887 -0.00287 0.00000 -0.02612 -0.02697 2.04190 A21 2.06140 -0.00230 0.00000 0.00873 0.00851 2.06991 A22 2.05114 -0.00124 0.00000 0.01248 0.01231 2.06345 A23 2.07093 0.00185 0.00000 0.02019 0.01888 2.08982 A24 2.00554 -0.00158 0.00000 -0.00298 -0.00320 2.00234 A25 1.79324 0.00257 0.00000 -0.02981 -0.03052 1.76271 A26 1.70555 0.00479 0.00000 0.03744 0.03748 1.74303 A27 1.67461 -0.00241 0.00000 -0.02970 -0.02994 1.64467 A28 1.85929 -0.00243 0.00000 -0.02078 -0.02001 1.83928 A29 1.58854 0.00454 0.00000 0.01384 0.01362 1.60216 A30 1.78085 -0.00046 0.00000 -0.04392 -0.04383 1.73702 D1 3.06251 0.00299 0.00000 0.01558 0.01552 3.07803 D2 0.34017 0.00282 0.00000 -0.00991 -0.00973 0.33045 D3 -0.63289 -0.00140 0.00000 0.05496 0.05480 -0.57809 D4 2.92795 -0.00156 0.00000 0.02947 0.02956 2.95751 D5 -1.21675 0.00319 0.00000 0.00151 0.00142 -1.21533 D6 0.53685 -0.00046 0.00000 0.00357 0.00358 0.54043 D7 -3.06215 0.00077 0.00000 0.00734 0.00710 -3.05505 D8 1.50549 0.00319 0.00000 0.01703 0.01719 1.52269 D9 -3.02409 -0.00046 0.00000 0.01909 0.01935 -3.00473 D10 -0.33991 0.00077 0.00000 0.02286 0.02287 -0.31703 D11 0.07327 -0.00011 0.00000 -0.02832 -0.02748 0.04579 D12 -2.15751 0.00158 0.00000 0.04831 0.04894 -2.10857 D13 2.13626 0.00055 0.00000 0.01540 0.01499 2.15124 D14 -2.01854 -0.00130 0.00000 -0.02976 -0.02905 -2.04760 D15 2.03386 0.00039 0.00000 0.04686 0.04737 2.08123 D16 0.04444 -0.00065 0.00000 0.01396 0.01342 0.05786 D17 2.22983 -0.00076 0.00000 -0.02044 -0.02007 2.20976 D18 -0.00096 0.00093 0.00000 0.05618 0.05636 0.05540 D19 -1.99037 -0.00010 0.00000 0.02328 0.02240 -1.96797 D20 1.04023 0.00159 0.00000 0.05638 0.05597 1.09620 D21 -1.69981 0.00058 0.00000 0.00526 0.00513 -1.69468 D22 3.04807 -0.00067 0.00000 -0.00235 -0.00118 3.04689 D23 0.30803 -0.00168 0.00000 -0.05347 -0.05202 0.25601 D24 -0.54675 -0.00161 0.00000 -0.02097 -0.02101 -0.56776 D25 2.99640 -0.00261 0.00000 -0.07209 -0.07185 2.92455 D26 0.62912 0.00143 0.00000 -0.02392 -0.02425 0.60488 D27 -3.11138 -0.00079 0.00000 0.02639 0.02630 -3.08508 D28 -2.91231 0.00229 0.00000 0.01899 0.01944 -2.89288 D29 -0.36963 0.00007 0.00000 0.06929 0.06998 -0.29965 D30 1.18492 -0.00250 0.00000 -0.00101 -0.00114 1.18378 D31 -1.53742 -0.00266 0.00000 -0.02650 -0.02638 -1.56381 D32 0.05200 -0.00199 0.00000 -0.02954 -0.03019 0.02181 D33 -2.02784 -0.00181 0.00000 -0.04375 -0.04406 -2.07190 D34 2.23507 -0.00124 0.00000 -0.03870 -0.03863 2.19644 D35 -2.13170 0.00130 0.00000 -0.01184 -0.01213 -2.14383 D36 2.07164 0.00147 0.00000 -0.02604 -0.02600 2.04564 D37 0.05137 0.00204 0.00000 -0.02099 -0.02056 0.03081 D38 2.16668 -0.00153 0.00000 -0.05242 -0.05238 2.11429 D39 0.08683 -0.00136 0.00000 -0.06662 -0.06625 0.02058 D40 -1.93344 -0.00079 0.00000 -0.06157 -0.06082 -1.99425 D41 -1.11809 -0.00210 0.00000 -0.03328 -0.03349 -1.15158 D42 1.62366 -0.00124 0.00000 0.00963 0.01019 1.63385 Item Value Threshold Converged? Maximum Force 0.012820 0.000450 NO RMS Force 0.003204 0.000300 NO Maximum Displacement 0.104505 0.001800 NO RMS Displacement 0.037355 0.001200 NO Predicted change in Energy=-1.168745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042460 -0.519927 0.148802 2 6 0 0.132581 0.325955 1.238426 3 6 0 1.251675 0.266233 2.028049 4 6 0 0.970937 -1.641860 3.044706 5 6 0 -0.197506 -2.106804 2.469132 6 6 0 -0.271740 -2.384727 1.118637 7 1 0 -0.950263 -0.496070 -0.420390 8 1 0 0.824744 -0.823658 -0.402624 9 1 0 -0.764194 0.746238 1.654150 10 1 0 2.179099 -0.033557 1.577146 11 1 0 1.343677 0.867321 2.911504 12 1 0 0.957894 -1.355609 4.079546 13 1 0 1.921760 -1.952976 2.662132 14 1 0 -1.113370 -1.932653 3.011467 15 1 0 0.600150 -2.782662 0.633053 16 1 0 -1.205969 -2.694717 0.689124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390481 0.000000 3 C 2.413380 1.370928 0.000000 4 C 3.266798 2.799605 2.180189 0.000000 5 C 2.815343 2.746255 2.815313 1.383010 0.000000 6 C 2.114386 2.743287 3.189892 2.409531 1.380793 7 H 1.071753 2.144749 3.380014 4.124408 3.392705 8 H 1.071619 2.119846 2.697833 3.546112 3.307332 9 H 2.095268 1.074090 2.105691 3.263026 3.020791 10 H 2.685526 2.105283 1.073919 2.489985 3.277536 11 H 3.387972 2.135186 1.072503 2.540210 3.378809 12 H 4.141234 3.403052 2.631600 1.073780 2.119593 13 H 3.496944 3.228255 2.403324 1.071083 2.133588 14 H 3.367120 3.130076 3.375744 2.104757 1.078547 15 H 2.401545 3.201344 3.415591 2.693508 2.112872 16 H 2.524958 3.349315 4.074305 3.375825 2.128631 6 7 8 9 10 6 C 0.000000 7 H 2.529036 0.000000 8 H 2.439969 1.805071 0.000000 9 H 3.214377 2.425215 3.036382 0.000000 10 H 3.427075 3.741253 2.525476 3.045814 0.000000 11 H 4.049661 4.268783 3.756613 2.457381 1.813841 12 H 3.367205 4.962791 4.515589 3.642237 3.082396 13 H 2.716658 4.457918 3.445509 3.939053 2.219817 14 H 2.120263 3.723978 4.079482 3.023357 4.062535 15 H 1.074401 2.956692 2.227277 3.918827 3.307865 16 H 1.073945 2.475976 2.969271 3.600918 4.396480 11 12 13 14 15 11 H 0.000000 12 H 2.540584 0.000000 13 H 2.889713 1.815199 0.000000 14 H 3.726516 2.400814 3.055235 0.000000 15 H 4.366526 3.747370 2.559725 3.052134 0.000000 16 H 4.912003 4.239159 3.771688 2.445934 1.809128 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 1.266875 -1.027452 0.160592 2 6 0 1.334223 0.223631 -0.442476 3 6 0 0.879320 1.354482 0.184966 4 6 0 -1.275626 1.023723 0.179081 5 6 0 -1.374162 -0.228783 -0.399052 6 6 0 -0.823427 -1.342878 0.202672 7 1 0 1.574619 -1.906368 -0.369933 8 1 0 1.376924 -1.084574 1.225014 9 1 0 1.396249 0.224170 -1.514774 10 1 0 0.937180 1.402126 1.256266 11 1 0 0.862636 2.302285 -0.316686 12 1 0 -1.641049 1.873680 -0.365936 13 1 0 -1.265437 1.126547 1.245168 14 1 0 -1.586723 -0.264797 -1.455832 15 1 0 -0.827983 -1.395336 1.275782 16 1 0 -0.869627 -2.294074 -0.293765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356370 3.7781338 2.3945223 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 229.1404475563 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) = -231.601876866 A.U. after 14 cycles Convg = 0.6030D-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 0.001314807 -0.008170990 0.009582606 2 6 -0.000896317 0.002254848 -0.003313919 3 6 -0.001916817 0.005213335 -0.001763658 4 6 -0.012033046 -0.007486332 -0.002091154 5 6 0.010183314 0.002683162 0.012814618 6 6 -0.001511158 0.002708887 -0.012616361 7 1 -0.001071001 0.002733669 -0.000274044 8 1 0.001640801 -0.000742028 -0.002082786 9 1 0.000349426 0.003535734 0.001931453 10 1 0.000908643 -0.001400356 0.001685617 11 1 -0.000760702 0.002361427 -0.001252826 12 1 0.002128342 0.001268625 -0.000235522 13 1 0.000922250 -0.001578858 -0.000539025 14 1 0.000797387 -0.000280166 -0.002334651 15 1 -0.000284774 -0.001085356 -0.000276772 16 1 0.000228848 -0.002015599 0.000766424 ------------------------------------------------------------------- Cartesian Forces: Max 0.012814618 RMS 0.004397650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008764612 RMS 0.002139707 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 24 25 26 27 28 29 Eigenvalues --- -0.24122 -0.00697 0.00569 0.00706 0.01289 Eigenvalues --- 0.01647 0.01956 0.02455 0.02670 0.03112 Eigenvalues --- 0.03290 0.04201 0.04449 0.04688 0.04983 Eigenvalues --- 0.05471 0.05937 0.06092 0.06415 0.08393 Eigenvalues --- 0.08753 0.10153 0.10544 0.11468 0.13076 Eigenvalues --- 0.13249 0.17238 0.26474 0.31942 0.32361 Eigenvalues --- 0.32970 0.34386 0.36056 0.38101 0.38188 Eigenvalues --- 0.38625 0.38692 0.39999 0.40598 0.42312 Eigenvalues --- 0.47101 0.627261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.25122 -0.02497 0.02383 0.27160 -0.01962 R6 R7 R8 R9 R10 1 -0.44452 -0.00118 -0.00428 0.22266 0.02821 R11 R12 R13 R14 R15 1 -0.00840 -0.24222 0.02760 0.00184 0.00383 R16 A1 A2 A3 A4 1 0.54467 0.11585 -0.00869 -0.04069 0.06023 A5 A6 A7 A8 A9 1 -0.01018 -0.03922 -0.02737 -0.02661 0.00931 A10 A11 A12 A13 A14 1 0.10551 -0.03853 0.00222 0.15622 0.00265 A15 A16 A17 A18 A19 1 -0.04409 -0.08079 0.04284 -0.01403 -0.05525 A20 A21 A22 A23 A24 1 0.04560 0.00467 0.05555 -0.02407 0.02158 A25 A26 A27 A28 A29 1 -0.13648 -0.04377 0.04564 -0.03796 -0.14834 A30 D1 D2 D3 D4 1 0.08494 -0.04975 -0.06989 0.08035 0.06021 D5 D6 D7 D8 D9 1 -0.13758 -0.03762 -0.07485 -0.10994 -0.00998 D10 D11 D12 D13 D14 1 -0.04721 0.00003 0.02413 0.04871 0.00402 D15 D16 D17 D18 D19 1 0.02812 0.05269 -0.01045 0.01365 0.03823 D20 D21 D22 D23 D24 1 -0.01777 -0.00391 0.05470 0.06856 -0.07150 D25 D26 D27 D28 D29 1 -0.05764 -0.09618 0.01538 -0.10258 0.00897 D30 D31 D32 D33 D34 1 0.05143 0.03129 0.03616 0.03472 0.03274 D35 D36 D37 D38 D39 1 -0.02628 -0.02772 -0.02970 0.01242 0.01098 D40 D41 D42 1 0.00900 0.08295 0.07654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04020 -0.25122 -0.01213 -0.24122 2 R2 0.00172 -0.02497 -0.00132 -0.00697 3 R3 0.00154 0.02383 0.00134 0.00569 4 R4 -0.04938 0.27160 -0.00069 0.00706 5 R5 -0.00023 -0.01962 0.00006 0.01289 6 R6 0.33299 -0.44452 0.00027 0.01647 7 R7 -0.00251 -0.00118 -0.00056 0.01956 8 R8 -0.00302 -0.00428 -0.00182 0.02455 9 R9 -0.03057 0.22266 -0.00078 0.02670 10 R10 -0.00273 0.02821 -0.00007 0.03112 11 R11 -0.00293 -0.00840 -0.00104 0.03290 12 R12 0.02865 -0.24222 -0.00041 0.04201 13 R13 0.00013 0.02760 -0.00107 0.04449 14 R14 0.00163 0.00184 -0.00193 0.04688 15 R15 0.00203 0.00383 0.00096 0.04983 16 R16 -0.37120 0.54467 -0.00085 0.05471 17 A1 0.03243 0.11585 0.00201 0.05937 18 A2 0.05440 -0.00869 -0.00061 0.06092 19 A3 -0.23407 -0.04069 -0.00318 0.06415 20 A4 -0.03543 0.06023 -0.00465 0.08393 21 A5 0.00191 -0.01018 0.00248 0.08753 22 A6 0.02398 -0.03922 0.00209 0.10153 23 A7 -0.04947 -0.02737 -0.00420 0.10544 24 A8 -0.00276 -0.02661 -0.00248 0.11468 25 A9 0.02757 0.00931 -0.00073 0.13076 26 A10 -0.02338 0.10551 -0.00433 0.13249 27 A11 -0.01481 -0.03853 -0.00308 0.17238 28 A12 0.01377 0.00222 -0.00399 0.26474 29 A13 -0.09004 0.15622 0.00052 0.31942 30 A14 0.06233 0.00265 0.00433 0.32361 31 A15 -0.11603 -0.04409 0.00449 0.32970 32 A16 -0.10322 -0.08079 0.00211 0.34386 33 A17 -0.11169 0.04284 0.00616 0.36056 34 A18 0.28993 -0.01403 0.00009 0.38101 35 A19 0.01306 -0.05525 -0.00126 0.38188 36 A20 -0.01087 0.04560 0.00035 0.38625 37 A21 0.03176 0.00467 0.00081 0.38692 38 A22 -0.00840 0.05555 0.00159 0.39999 39 A23 -0.01321 -0.02407 0.00378 0.40598 40 A24 -0.01775 0.02158 -0.00055 0.42312 41 A25 0.11989 -0.13648 -0.00223 0.47101 42 A26 0.09577 -0.04377 -0.00430 0.62726 43 A27 0.07087 0.04564 0.000001000.00000 44 A28 0.00317 -0.03796 0.000001000.00000 45 A29 0.03630 -0.14834 0.000001000.00000 46 A30 0.03595 0.08494 0.000001000.00000 47 D1 0.21766 -0.04975 0.000001000.00000 48 D2 0.23812 -0.06989 0.000001000.00000 49 D3 -0.16575 0.08035 0.000001000.00000 50 D4 -0.14529 0.06021 0.000001000.00000 51 D5 0.08388 -0.13758 0.000001000.00000 52 D6 0.02638 -0.03762 0.000001000.00000 53 D7 0.12565 -0.07485 0.000001000.00000 54 D8 0.05772 -0.10994 0.000001000.00000 55 D9 0.00022 -0.00998 0.000001000.00000 56 D10 0.09949 -0.04721 0.000001000.00000 57 D11 -0.00588 0.00003 0.000001000.00000 58 D12 0.11940 0.02413 0.000001000.00000 59 D13 -0.15617 0.04871 0.000001000.00000 60 D14 0.01284 0.00402 0.000001000.00000 61 D15 0.13812 0.02812 0.000001000.00000 62 D16 -0.13746 0.05269 0.000001000.00000 63 D17 0.00455 -0.01045 0.000001000.00000 64 D18 0.12983 0.01365 0.000001000.00000 65 D19 -0.14575 0.03823 0.000001000.00000 66 D20 0.04513 -0.01777 0.000001000.00000 67 D21 -0.06825 -0.00391 0.000001000.00000 68 D22 0.01439 0.05470 0.000001000.00000 69 D23 -0.09899 0.06856 0.000001000.00000 70 D24 0.26760 -0.07150 0.000001000.00000 71 D25 0.15422 -0.05764 0.000001000.00000 72 D26 -0.04956 -0.09618 0.000001000.00000 73 D27 -0.13252 0.01538 0.000001000.00000 74 D28 0.05724 -0.10258 0.000001000.00000 75 D29 -0.02572 0.00897 0.000001000.00000 76 D30 0.00415 0.05143 0.000001000.00000 77 D31 0.02461 0.03129 0.000001000.00000 78 D32 0.00348 0.03616 0.000001000.00000 79 D33 -0.00046 0.03472 0.000001000.00000 80 D34 0.00625 0.03274 0.000001000.00000 81 D35 -0.10605 -0.02628 0.000001000.00000 82 D36 -0.10999 -0.02772 0.000001000.00000 83 D37 -0.10328 -0.02970 0.000001000.00000 84 D38 0.10244 0.01242 0.000001000.00000 85 D39 0.09850 0.01098 0.000001000.00000 86 D40 0.10521 0.00900 0.000001000.00000 87 D41 -0.09170 0.08295 0.000001000.00000 88 D42 0.01509 0.07654 0.000001000.00000 RFO step: Lambda0=6.081901664D-04 Lambda=-7.28404836D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.072 Iteration 1 RMS(Cart)= 0.02967128 RMS(Int)= 0.00073690 Iteration 2 RMS(Cart)= 0.00071252 RMS(Int)= 0.00030895 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00030895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62763 0.00042 0.00000 0.00036 0.00056 2.62819 R2 2.02532 0.00111 0.00000 0.00053 0.00053 2.02585 R3 2.02507 0.00261 0.00000 -0.00197 -0.00197 2.02310 R4 2.59068 -0.00250 0.00000 0.01404 0.01419 2.60486 R5 2.02974 0.00184 0.00000 0.00884 0.00884 2.03858 R6 4.11996 0.00603 0.00000 -0.08779 -0.08797 4.03199 R7 2.02941 0.00047 0.00000 0.00165 0.00165 2.03106 R8 2.02674 0.00023 0.00000 0.00224 0.00224 2.02898 R9 2.61351 -0.00876 0.00000 -0.00950 -0.00973 2.60378 R10 2.02915 0.00009 0.00000 -0.00076 -0.00076 2.02839 R11 2.02405 0.00147 0.00000 0.00249 0.00249 2.02655 R12 2.60932 0.00809 0.00000 0.00426 0.00415 2.61347 R13 2.03816 -0.00190 0.00000 0.00290 0.00290 2.04105 R14 2.03032 0.00030 0.00000 -0.00108 -0.00108 2.02924 R15 2.02946 0.00008 0.00000 0.00127 0.00127 2.03074 R16 3.99561 -0.00309 0.00000 -0.02581 -0.02562 3.96999 A1 2.10512 -0.00288 0.00000 0.00814 0.00819 2.11331 A2 2.06438 0.00058 0.00000 -0.02295 -0.02273 2.04165 A3 2.00257 0.00066 0.00000 0.02145 0.02111 2.02368 A4 2.12658 -0.00172 0.00000 -0.03213 -0.03225 2.09433 A5 2.02221 0.00344 0.00000 0.03245 0.03237 2.05458 A6 2.06651 -0.00186 0.00000 -0.00380 -0.00356 2.06296 A7 1.77379 -0.00120 0.00000 0.03196 0.03252 1.80631 A8 2.06608 0.00174 0.00000 -0.01617 -0.01696 2.04912 A9 2.11772 -0.00165 0.00000 -0.00517 -0.00653 2.11119 A10 1.63351 -0.00286 0.00000 0.00407 0.00410 1.63762 A11 1.68850 0.00404 0.00000 0.03156 0.03131 1.71981 A12 2.01333 -0.00009 0.00000 -0.00886 -0.00950 2.00383 A13 1.78129 0.00174 0.00000 0.00214 0.00209 1.78338 A14 1.79021 -0.00192 0.00000 0.00728 0.00749 1.79770 A15 1.54414 0.00014 0.00000 0.00572 0.00554 1.54968 A16 2.07195 0.00152 0.00000 -0.01992 -0.02006 2.05189 A17 2.09867 -0.00125 0.00000 0.00131 0.00142 2.10008 A18 2.01800 -0.00040 0.00000 0.01297 0.01290 2.03091 A19 2.11780 0.00134 0.00000 0.01934 0.01974 2.13754 A20 2.04190 0.00082 0.00000 0.00595 0.00584 2.04774 A21 2.06991 -0.00229 0.00000 -0.02289 -0.02321 2.04671 A22 2.06345 0.00037 0.00000 0.02892 0.02934 2.09279 A23 2.08982 -0.00006 0.00000 -0.02090 -0.02133 2.06849 A24 2.00234 -0.00063 0.00000 -0.00546 -0.00546 1.99688 A25 1.76271 0.00578 0.00000 0.03393 0.03446 1.79717 A26 1.74303 0.00019 0.00000 -0.01139 -0.01215 1.73088 A27 1.64467 -0.00282 0.00000 -0.03898 -0.03871 1.60595 A28 1.83928 -0.00346 0.00000 -0.02456 -0.02471 1.81457 A29 1.60216 0.00131 0.00000 0.02518 0.02541 1.62756 A30 1.73702 0.00291 0.00000 -0.00146 -0.00211 1.73491 D1 3.07803 0.00125 0.00000 -0.02067 -0.02032 3.05771 D2 0.33045 0.00199 0.00000 -0.01106 -0.01073 0.31972 D3 -0.57809 -0.00205 0.00000 -0.00046 -0.00032 -0.57840 D4 2.95751 -0.00132 0.00000 0.00916 0.00928 2.96679 D5 -1.21533 0.00306 0.00000 0.04092 0.04095 -1.17439 D6 0.54043 -0.00047 0.00000 0.05949 0.05914 0.59957 D7 -3.05505 -0.00046 0.00000 -0.01797 -0.01799 -3.07304 D8 1.52269 0.00345 0.00000 0.03864 0.03902 1.56170 D9 -3.00473 -0.00008 0.00000 0.05721 0.05721 -2.94752 D10 -0.31703 -0.00007 0.00000 -0.02025 -0.01992 -0.33695 D11 0.04579 0.00135 0.00000 0.00509 0.00458 0.05036 D12 -2.10857 -0.00027 0.00000 0.02322 0.02281 -2.08576 D13 2.15124 0.00026 0.00000 0.00798 0.00755 2.15879 D14 -2.04760 0.00055 0.00000 0.01467 0.01452 -2.03307 D15 2.08123 -0.00106 0.00000 0.03280 0.03276 2.11399 D16 0.05786 -0.00053 0.00000 0.01755 0.01750 0.07536 D17 2.20976 0.00059 0.00000 0.01897 0.01916 2.22892 D18 0.05540 -0.00102 0.00000 0.03710 0.03739 0.09279 D19 -1.96797 -0.00050 0.00000 0.02185 0.02213 -1.94584 D20 1.09620 -0.00028 0.00000 0.00906 0.00880 1.10500 D21 -1.69468 0.00060 0.00000 0.00622 0.00592 -1.68876 D22 3.04689 -0.00077 0.00000 0.01048 0.01037 3.05727 D23 0.25601 0.00011 0.00000 0.00764 0.00749 0.26351 D24 -0.56776 -0.00116 0.00000 0.00061 0.00055 -0.56721 D25 2.92455 -0.00028 0.00000 -0.00222 -0.00233 2.92222 D26 0.60488 0.00033 0.00000 0.03928 0.03930 0.64418 D27 -3.08508 -0.00048 0.00000 0.04289 0.04272 -3.04236 D28 -2.89288 0.00005 0.00000 0.04793 0.04782 -2.84506 D29 -0.29965 -0.00075 0.00000 0.05155 0.05124 -0.24840 D30 1.18378 -0.00180 0.00000 -0.03333 -0.03301 1.15077 D31 -1.56381 -0.00107 0.00000 -0.02371 -0.02342 -1.58722 D32 0.02181 -0.00064 0.00000 -0.02828 -0.02796 -0.00616 D33 -2.07190 -0.00080 0.00000 -0.06247 -0.06219 -2.13409 D34 2.19644 -0.00076 0.00000 -0.06179 -0.06156 2.13488 D35 -2.14383 0.00041 0.00000 -0.04460 -0.04433 -2.18816 D36 2.04564 0.00025 0.00000 -0.07879 -0.07856 1.96708 D37 0.03081 0.00029 0.00000 -0.07811 -0.07793 -0.04713 D38 2.11429 0.00035 0.00000 -0.05581 -0.05592 2.05837 D39 0.02058 0.00019 0.00000 -0.09000 -0.09014 -0.06956 D40 -1.99425 0.00023 0.00000 -0.08931 -0.08952 -2.08377 D41 -1.15158 0.00069 0.00000 0.01280 0.01286 -1.13872 D42 1.63385 0.00041 0.00000 0.02146 0.02138 1.65523 Item Value Threshold Converged? Maximum Force 0.008765 0.000450 NO RMS Force 0.002140 0.000300 NO Maximum Displacement 0.131128 0.001800 NO RMS Displacement 0.029747 0.001200 NO Predicted change in Energy=-7.908112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039767 -0.527961 0.168873 2 6 0 0.118768 0.342710 1.241746 3 6 0 1.234468 0.249504 2.045865 4 6 0 0.983991 -1.627333 3.029304 5 6 0 -0.174081 -2.104244 2.454911 6 6 0 -0.269073 -2.394160 1.105992 7 1 0 -0.934746 -0.521957 -0.421236 8 1 0 0.850276 -0.847096 -0.333234 9 1 0 -0.767769 0.801196 1.651119 10 1 0 2.158741 -0.037279 1.578267 11 1 0 1.342896 0.871347 2.914406 12 1 0 0.947744 -1.353510 4.066532 13 1 0 1.940614 -1.928325 2.649402 14 1 0 -1.096877 -1.943699 2.992726 15 1 0 0.568893 -2.824543 0.590542 16 1 0 -1.227064 -2.674120 0.707643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390776 0.000000 3 C 2.398172 1.378434 0.000000 4 C 3.230908 2.797327 2.133637 0.000000 5 C 2.780050 2.746837 2.773348 1.377861 0.000000 6 C 2.100826 2.767544 3.183230 2.420189 1.382988 7 H 1.072032 2.150128 3.374497 4.099955 3.369639 8 H 1.070577 2.105067 2.647688 3.454462 3.225443 9 H 2.119835 1.078770 2.114035 3.296333 3.072479 10 H 2.657179 2.102172 1.074790 2.452309 3.237732 11 H 3.377539 2.139097 1.073689 2.526938 3.371424 12 H 4.104687 3.397613 2.595180 1.073376 2.102240 13 H 3.469287 3.233916 2.367664 1.072403 2.130894 14 H 3.331057 3.125922 3.337941 2.105097 1.080079 15 H 2.412998 3.264685 3.465648 2.748304 2.132302 16 H 2.511164 3.346310 4.049389 3.372630 2.118130 6 7 8 9 10 6 C 0.000000 7 H 2.506131 0.000000 8 H 2.391175 1.816525 0.000000 9 H 3.279659 2.464402 3.045094 0.000000 10 H 3.416461 3.715183 2.453920 3.045129 0.000000 11 H 4.065997 4.272641 3.707140 2.460838 1.810102 12 H 3.365767 4.937136 4.429887 3.663327 3.064383 13 H 2.735293 4.435582 3.354700 3.972681 2.184254 14 H 2.109014 3.701726 4.006988 3.072893 4.029166 15 H 1.073827 2.930277 2.200644 4.007178 3.357389 16 H 1.074619 2.447779 2.955805 3.630278 4.378880 11 12 13 14 15 11 H 0.000000 12 H 2.536440 0.000000 13 H 2.875005 1.823310 0.000000 14 H 3.726004 2.383664 3.056870 0.000000 15 H 4.433850 3.793412 2.631298 3.053058 0.000000 16 H 4.903553 4.213779 3.789567 2.402513 1.806045 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 -1.167572 1.106309 0.171417 2 6 0 -1.365901 -0.127712 -0.438595 3 6 0 -0.948743 -1.281792 0.189228 4 6 0 1.178340 -1.115278 0.175077 5 6 0 1.369226 0.122573 -0.399196 6 6 0 0.924976 1.291558 0.191373 7 1 0 -1.415136 2.019259 -0.333048 8 1 0 -1.217937 1.133302 1.240469 9 1 0 -1.482610 -0.144390 -1.510904 10 1 0 -1.011244 -1.311805 1.261778 11 1 0 -1.037116 -2.236448 -0.294125 12 1 0 1.484226 -1.976489 -0.387847 13 1 0 1.171068 -1.221834 1.242149 14 1 0 1.575613 0.150986 -1.458993 15 1 0 0.966236 1.401427 1.258767 16 1 0 1.024949 2.212049 -0.354070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409075 3.8288083 2.4155331 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 229.6988842904 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) = -231.601450018 A.U. after 14 cycles Convg = 0.6603D-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 0.000670818 -0.002463638 0.010154919 2 6 -0.001480302 -0.000334116 -0.001672509 3 6 -0.001342191 0.008837036 -0.002589953 4 6 -0.006637915 -0.003205887 -0.000955593 5 6 0.001919414 -0.005884685 0.004543174 6 6 -0.005024199 0.002449104 -0.004500041 7 1 0.000299322 0.003136090 -0.001389775 8 1 0.000816226 -0.000092458 -0.004987633 9 1 0.002069853 0.000236674 -0.001069382 10 1 0.000722498 -0.001978000 0.002478994 11 1 -0.000920200 0.001360222 -0.001023724 12 1 0.004403030 0.001492054 0.000296426 13 1 0.000082207 -0.002752278 0.001457920 14 1 0.002435874 0.001221452 -0.001789452 15 1 0.001284226 0.000815824 0.000777791 16 1 0.000701338 -0.002837395 0.000268838 ------------------------------------------------------------------- Cartesian Forces: Max 0.010154919 RMS 0.003155119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006282094 RMS 0.001529661 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 25 26 28 29 30 Eigenvalues --- -0.23918 0.00035 0.00779 0.01192 0.01601 Eigenvalues --- 0.01774 0.01961 0.02434 0.02786 0.03195 Eigenvalues --- 0.03307 0.04360 0.04573 0.04666 0.05285 Eigenvalues --- 0.05648 0.05985 0.06082 0.06378 0.08234 Eigenvalues --- 0.08749 0.10209 0.10534 0.11572 0.13056 Eigenvalues --- 0.13194 0.17163 0.26759 0.31932 0.32349 Eigenvalues --- 0.32954 0.34423 0.36086 0.38100 0.38187 Eigenvalues --- 0.38625 0.38695 0.39999 0.40597 0.42359 Eigenvalues --- 0.47086 0.626691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.24905 -0.02509 0.02275 0.27073 -0.01580 R6 R7 R8 R9 R10 1 -0.46848 -0.00052 -0.00357 0.22033 0.02755 R11 R12 R13 R14 R15 1 -0.00802 -0.23849 0.02730 0.00156 0.00423 R16 A1 A2 A3 A4 1 0.53723 0.11638 -0.01846 -0.03079 0.05144 A5 A6 A7 A8 A9 1 -0.00117 -0.03904 -0.02079 -0.03405 0.01095 A10 A11 A12 A13 A14 1 0.11119 -0.03239 -0.00372 0.15659 0.01271 A15 A16 A17 A18 A19 1 -0.05063 -0.09056 0.03940 -0.00281 -0.05050 A20 A21 A22 A23 A24 1 0.04612 0.00077 0.06243 -0.02699 0.01741 A25 A26 A27 A28 A29 1 -0.13223 -0.04752 0.03683 -0.03863 -0.13845 A30 D1 D2 D3 D4 1 0.07865 -0.05939 -0.08031 0.07824 0.05732 D5 D6 D7 D8 D9 1 -0.12769 -0.02049 -0.07725 -0.09794 0.00926 D10 D11 D12 D13 D14 1 -0.04750 0.00282 0.03327 0.04755 0.00817 D15 D16 D17 D18 D19 1 0.03863 0.05290 -0.00541 0.02505 0.03932 D20 D21 D22 D23 D24 1 -0.02006 -0.00939 0.05694 0.06762 -0.06616 D25 D26 D27 D28 D29 1 -0.05549 -0.08049 0.03019 -0.08267 0.02800 D30 D31 D32 D33 D34 1 0.04233 0.02141 0.02570 0.01394 0.01411 D35 D36 D37 D38 D39 1 -0.03466 -0.04642 -0.04625 -0.00482 -0.01658 D40 D41 D42 1 -0.01642 0.08877 0.08659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04189 -0.24905 -0.00512 -0.23918 2 R2 0.00171 -0.02509 0.00088 0.00035 3 R3 0.00141 0.02275 -0.00103 0.00779 4 R4 -0.04808 0.27073 0.00087 0.01192 5 R5 0.00015 -0.01580 0.00034 0.01601 6 R6 0.32714 -0.46848 -0.00268 0.01774 7 R7 -0.00246 -0.00052 -0.00057 0.01961 8 R8 -0.00295 -0.00357 -0.00164 0.02434 9 R9 -0.03204 0.22033 -0.00223 0.02786 10 R10 -0.00278 0.02755 -0.00184 0.03195 11 R11 -0.00286 -0.00802 0.00033 0.03307 12 R12 0.02749 -0.23849 -0.00183 0.04360 13 R13 0.00026 0.02730 0.00026 0.04573 14 R14 0.00155 0.00156 0.00232 0.04666 15 R15 0.00206 0.00423 -0.00261 0.05285 16 R16 -0.37270 0.53723 0.00375 0.05648 17 A1 0.02890 0.11638 0.00074 0.05985 18 A2 0.05347 -0.01846 -0.00179 0.06082 19 A3 -0.22766 -0.03079 0.00051 0.06378 20 A4 -0.03523 0.05144 -0.00244 0.08234 21 A5 0.00245 -0.00117 0.00104 0.08749 22 A6 0.02311 -0.03904 -0.00110 0.10209 23 A7 -0.04312 -0.02079 -0.00047 0.10534 24 A8 -0.00251 -0.03405 0.00004 0.11572 25 A9 0.03020 0.01095 -0.00189 0.13056 26 A10 -0.02485 0.11119 -0.00227 0.13194 27 A11 -0.01665 -0.03239 -0.00238 0.17163 28 A12 0.01550 -0.00372 0.00107 0.26759 29 A13 -0.09310 0.15659 -0.00043 0.31932 30 A14 0.06521 0.01271 0.00313 0.32349 31 A15 -0.11554 -0.05063 0.00171 0.32954 32 A16 -0.10535 -0.09056 0.00114 0.34423 33 A17 -0.11137 0.03940 -0.00235 0.36086 34 A18 0.29354 -0.00281 0.00018 0.38100 35 A19 0.01420 -0.05050 -0.00066 0.38187 36 A20 -0.00959 0.04612 0.00006 0.38625 37 A21 0.02898 0.00077 0.00000 0.38695 38 A22 -0.00714 0.06243 0.00140 0.39999 39 A23 -0.01390 -0.02699 0.00284 0.40597 40 A24 -0.01820 0.01741 -0.00304 0.42359 41 A25 0.11909 -0.13223 0.00011 0.47086 42 A26 0.09486 -0.04752 -0.00783 0.62669 43 A27 0.07140 0.03683 0.000001000.00000 44 A28 0.00577 -0.03863 0.000001000.00000 45 A29 0.03693 -0.13845 0.000001000.00000 46 A30 0.03325 0.07865 0.000001000.00000 47 D1 0.21800 -0.05939 0.000001000.00000 48 D2 0.23849 -0.08031 0.000001000.00000 49 D3 -0.16542 0.07824 0.000001000.00000 50 D4 -0.14493 0.05732 0.000001000.00000 51 D5 0.08504 -0.12769 0.000001000.00000 52 D6 0.02987 -0.02049 0.000001000.00000 53 D7 0.12294 -0.07725 0.000001000.00000 54 D8 0.05968 -0.09794 0.000001000.00000 55 D9 0.00451 0.00926 0.000001000.00000 56 D10 0.09757 -0.04750 0.000001000.00000 57 D11 -0.00623 0.00282 0.000001000.00000 58 D12 0.12188 0.03327 0.000001000.00000 59 D13 -0.15802 0.04755 0.000001000.00000 60 D14 0.01332 0.00817 0.000001000.00000 61 D15 0.14143 0.03863 0.000001000.00000 62 D16 -0.13847 0.05290 0.000001000.00000 63 D17 0.00488 -0.00541 0.000001000.00000 64 D18 0.13298 0.02505 0.000001000.00000 65 D19 -0.14691 0.03932 0.000001000.00000 66 D20 0.04418 -0.02006 0.000001000.00000 67 D21 -0.07154 -0.00939 0.000001000.00000 68 D22 0.01621 0.05694 0.000001000.00000 69 D23 -0.09951 0.06762 0.000001000.00000 70 D24 0.26938 -0.06616 0.000001000.00000 71 D25 0.15366 -0.05549 0.000001000.00000 72 D26 -0.04738 -0.08049 0.000001000.00000 73 D27 -0.13147 0.03019 0.000001000.00000 74 D28 0.06106 -0.08267 0.000001000.00000 75 D29 -0.02303 0.02800 0.000001000.00000 76 D30 0.00037 0.04233 0.000001000.00000 77 D31 0.02086 0.02141 0.000001000.00000 78 D32 0.00405 0.02570 0.000001000.00000 79 D33 -0.00184 0.01394 0.000001000.00000 80 D34 0.00432 0.01411 0.000001000.00000 81 D35 -0.10748 -0.03466 0.000001000.00000 82 D36 -0.11336 -0.04642 0.000001000.00000 83 D37 -0.10721 -0.04625 0.000001000.00000 84 D38 0.09916 -0.00482 0.000001000.00000 85 D39 0.09327 -0.01658 0.000001000.00000 86 D40 0.09942 -0.01642 0.000001000.00000 87 D41 -0.09321 0.08877 0.000001000.00000 88 D42 0.01522 0.08659 0.000001000.00000 RFO step: Lambda0=1.094862951D-04 Lambda=-2.22143877D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.03505046 RMS(Int)= 0.00073870 Iteration 2 RMS(Cart)= 0.00077594 RMS(Int)= 0.00017642 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62819 -0.00184 0.00000 -0.01198 -0.01198 2.61621 R2 2.02585 0.00053 0.00000 0.00057 0.00057 2.02641 R3 2.02310 0.00305 0.00000 0.00558 0.00558 2.02868 R4 2.60486 -0.00163 0.00000 0.00053 0.00066 2.60553 R5 2.03858 -0.00201 0.00000 0.00035 0.00035 2.03893 R6 4.03199 0.00628 0.00000 0.03234 0.03253 4.06452 R7 2.03106 0.00007 0.00000 -0.00063 -0.00063 2.03043 R8 2.02898 -0.00013 0.00000 -0.00035 -0.00035 2.02863 R9 2.60378 -0.00093 0.00000 0.00064 0.00059 2.60437 R10 2.02839 0.00052 0.00000 0.00094 0.00094 2.02933 R11 2.02655 0.00033 0.00000 0.00129 0.00129 2.02784 R12 2.61347 0.00257 0.00000 0.00230 0.00221 2.61568 R13 2.04105 -0.00279 0.00000 -0.00005 -0.00005 2.04101 R14 2.02924 0.00030 0.00000 0.00130 0.00130 2.03054 R15 2.03074 0.00001 0.00000 0.00023 0.00023 2.03097 R16 3.96999 0.00153 0.00000 0.04652 0.04633 4.01631 A1 2.11331 -0.00202 0.00000 -0.02350 -0.02340 2.08992 A2 2.04165 0.00100 0.00000 0.02299 0.02290 2.06455 A3 2.02368 -0.00090 0.00000 -0.00803 -0.00810 2.01558 A4 2.09433 0.00038 0.00000 0.01649 0.01624 2.11057 A5 2.05458 0.00017 0.00000 0.00845 0.00860 2.06318 A6 2.06296 -0.00041 0.00000 -0.01823 -0.01831 2.04465 A7 1.80631 -0.00066 0.00000 -0.03566 -0.03556 1.77075 A8 2.04912 0.00122 0.00000 0.01909 0.01850 2.06762 A9 2.11119 -0.00064 0.00000 -0.00782 -0.00776 2.10343 A10 1.63762 -0.00284 0.00000 -0.01635 -0.01598 1.62164 A11 1.71981 0.00249 0.00000 0.02168 0.02142 1.74123 A12 2.00383 -0.00011 0.00000 0.00495 0.00494 2.00877 A13 1.78338 0.00066 0.00000 0.02461 0.02434 1.80772 A14 1.79770 -0.00162 0.00000 -0.01725 -0.01739 1.78031 A15 1.54968 0.00138 0.00000 -0.00398 -0.00389 1.54579 A16 2.05189 0.00206 0.00000 0.00589 0.00600 2.05789 A17 2.10008 -0.00084 0.00000 0.00455 0.00456 2.10464 A18 2.03091 -0.00157 0.00000 -0.01296 -0.01308 2.01782 A19 2.13754 0.00113 0.00000 -0.01860 -0.01866 2.11888 A20 2.04774 -0.00068 0.00000 0.02122 0.02096 2.06870 A21 2.04671 -0.00088 0.00000 -0.00937 -0.00933 2.03738 A22 2.09279 -0.00037 0.00000 -0.01712 -0.01717 2.07562 A23 2.06849 0.00000 0.00000 0.00734 0.00735 2.07585 A24 1.99688 -0.00003 0.00000 0.00328 0.00322 2.00011 A25 1.79717 0.00310 0.00000 -0.00020 -0.00038 1.79679 A26 1.73088 0.00114 0.00000 0.01704 0.01725 1.74813 A27 1.60595 -0.00030 0.00000 0.00245 0.00234 1.60829 A28 1.81457 -0.00156 0.00000 -0.01471 -0.01514 1.79943 A29 1.62756 -0.00016 0.00000 -0.00536 -0.00574 1.62183 A30 1.73491 0.00258 0.00000 0.03328 0.03360 1.76850 D1 3.05771 0.00239 0.00000 0.01771 0.01770 3.07541 D2 0.31972 0.00211 0.00000 0.00388 0.00371 0.32343 D3 -0.57840 -0.00203 0.00000 -0.00280 -0.00276 -0.58116 D4 2.96679 -0.00231 0.00000 -0.01663 -0.01674 2.95004 D5 -1.17439 0.00192 0.00000 -0.02828 -0.02818 -1.20257 D6 0.59957 -0.00138 0.00000 -0.06149 -0.06166 0.53791 D7 -3.07304 -0.00044 0.00000 -0.02636 -0.02641 -3.09945 D8 1.56170 0.00233 0.00000 -0.00828 -0.00832 1.55339 D9 -2.94752 -0.00097 0.00000 -0.04149 -0.04180 -2.98932 D10 -0.33695 -0.00002 0.00000 -0.00635 -0.00655 -0.34350 D11 0.05036 0.00009 0.00000 0.02006 0.02015 0.07051 D12 -2.08576 -0.00180 0.00000 0.01040 0.01073 -2.07503 D13 2.15879 -0.00037 0.00000 0.02636 0.02656 2.18535 D14 -2.03307 -0.00016 0.00000 0.01269 0.01234 -2.02074 D15 2.11399 -0.00205 0.00000 0.00303 0.00292 2.11691 D16 0.07536 -0.00063 0.00000 0.01898 0.01875 0.09410 D17 2.22892 0.00015 0.00000 0.00769 0.00752 2.23644 D18 0.09279 -0.00173 0.00000 -0.00196 -0.00190 0.09090 D19 -1.94584 -0.00031 0.00000 0.01399 0.01393 -1.93191 D20 1.10500 -0.00090 0.00000 -0.00144 -0.00138 1.10362 D21 -1.68876 0.00069 0.00000 0.02217 0.02249 -1.66626 D22 3.05727 -0.00152 0.00000 -0.00376 -0.00382 3.05345 D23 0.26351 0.00006 0.00000 0.01984 0.02005 0.28356 D24 -0.56721 -0.00271 0.00000 -0.01297 -0.01305 -0.58026 D25 2.92222 -0.00112 0.00000 0.01063 0.01082 2.93304 D26 0.64418 0.00030 0.00000 -0.04140 -0.04131 0.60287 D27 -3.04236 -0.00050 0.00000 -0.05331 -0.05322 -3.09558 D28 -2.84506 -0.00125 0.00000 -0.05927 -0.05905 -2.90410 D29 -0.24840 -0.00205 0.00000 -0.07117 -0.07096 -0.31936 D30 1.15077 -0.00035 0.00000 0.00718 0.00709 1.15786 D31 -1.58722 -0.00063 0.00000 -0.00665 -0.00690 -1.59412 D32 -0.00616 -0.00063 0.00000 0.04744 0.04764 0.04148 D33 -2.13409 0.00016 0.00000 0.07051 0.07063 -2.06346 D34 2.13488 -0.00014 0.00000 0.06357 0.06368 2.19856 D35 -2.18816 0.00000 0.00000 0.06634 0.06642 -2.12174 D36 1.96708 0.00079 0.00000 0.08941 0.08942 2.05650 D37 -0.04713 0.00048 0.00000 0.08247 0.08246 0.03533 D38 2.05837 0.00083 0.00000 0.07199 0.07205 2.13043 D39 -0.06956 0.00162 0.00000 0.09506 0.09504 0.02548 D40 -2.08377 0.00132 0.00000 0.08812 0.08809 -1.99569 D41 -1.13872 0.00163 0.00000 -0.01898 -0.01877 -1.15749 D42 1.65523 0.00008 0.00000 -0.03684 -0.03650 1.61873 Item Value Threshold Converged? Maximum Force 0.006282 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.148483 0.001800 NO RMS Displacement 0.035115 0.001200 NO Predicted change in Energy=-1.069652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052837 -0.515751 0.175564 2 6 0 0.128174 0.337934 1.250333 3 6 0 1.259273 0.259546 2.034885 4 6 0 0.961415 -1.625571 3.026737 5 6 0 -0.193950 -2.112943 2.454935 6 6 0 -0.258918 -2.415546 1.105823 7 1 0 -0.966419 -0.479387 -0.384739 8 1 0 0.813323 -0.833464 -0.373338 9 1 0 -0.743652 0.798878 1.688053 10 1 0 2.177291 -0.062979 1.579165 11 1 0 1.375233 0.898662 2.889577 12 1 0 0.926138 -1.331702 4.059018 13 1 0 1.922782 -1.936855 2.665633 14 1 0 -1.132787 -1.937684 2.959305 15 1 0 0.614069 -2.809916 0.619048 16 1 0 -1.192121 -2.752694 0.692861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384439 0.000000 3 C 2.404121 1.378786 0.000000 4 C 3.223290 2.775834 2.150850 0.000000 5 C 2.786838 2.749841 2.813717 1.378172 0.000000 6 C 2.125341 2.784309 3.213126 2.408980 1.384157 7 H 1.072331 2.130636 3.369616 4.082702 3.365852 8 H 1.073531 2.116108 2.681992 3.494264 3.263555 9 H 2.119693 1.078957 2.103064 3.252273 3.060879 10 H 2.673681 2.113703 1.074458 2.452655 3.254552 11 H 3.377250 2.134641 1.073505 2.561603 3.423596 12 H 4.087222 3.363501 2.596182 1.073874 2.106660 13 H 3.481818 3.224648 2.379551 1.073088 2.134468 14 H 3.307174 3.112723 3.377029 2.118406 1.080055 15 H 2.429946 3.247087 3.441291 2.705603 2.123475 16 H 2.563099 3.406748 4.109008 3.369733 2.123801 6 7 8 9 10 6 C 0.000000 7 H 2.543825 0.000000 8 H 2.416734 1.814658 0.000000 9 H 3.302496 2.445415 3.055822 0.000000 10 H 3.419611 3.730044 2.503263 3.047386 0.000000 11 H 4.103194 4.254821 3.736659 2.437886 1.812521 12 H 3.361612 4.904609 4.461698 3.598478 3.053639 13 H 2.724329 4.447074 3.418146 3.943319 2.180963 14 H 2.104137 3.651977 4.014120 3.042414 4.046718 15 H 1.074517 2.989464 2.220562 4.001197 3.303203 16 H 1.074743 2.525883 2.973555 3.715534 4.401481 11 12 13 14 15 11 H 0.000000 12 H 2.558085 0.000000 13 H 2.896569 1.816873 0.000000 14 H 3.786804 2.411588 3.069649 0.000000 15 H 4.414547 3.757113 2.581371 3.047802 0.000000 16 H 4.974863 4.223416 3.776247 2.409259 1.808603 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 -1.028919 1.239934 0.151658 2 6 0 -1.364132 0.032745 -0.437408 3 6 0 -1.120152 -1.161830 0.206420 4 6 0 1.028732 -1.241114 0.159865 5 6 0 1.384671 -0.036386 -0.406964 6 6 0 1.094250 1.166379 0.213444 7 1 0 -1.170825 2.154079 -0.390648 8 1 0 -1.097475 1.321193 1.219912 9 1 0 -1.470043 0.000931 -1.510683 10 1 0 -1.152241 -1.180744 1.280233 11 1 0 -1.347214 -2.095438 -0.272362 12 1 0 1.207007 -2.135540 -0.407080 13 1 0 1.020531 -1.361665 1.226129 14 1 0 1.572098 -0.001879 -1.470072 15 1 0 1.119647 1.217097 1.286463 16 1 0 1.351821 2.083597 -0.283989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413249 3.7873826 2.4030528 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 229.2721875923 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) = -231.602079449 A.U. after 14 cycles Convg = 0.7300D-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 -0.002166028 -0.004882014 0.003965871 2 6 0.003806595 0.003113994 0.002136297 3 6 -0.004270420 0.003822431 -0.002422574 4 6 -0.005257197 -0.001513165 0.004557440 5 6 0.002409503 -0.002763765 -0.001041231 6 6 -0.002278693 0.001558388 -0.002301839 7 1 -0.000070437 0.000760928 -0.001547970 8 1 -0.000304185 0.000610817 -0.001812980 9 1 0.001388240 0.000226320 -0.002814841 10 1 0.000292433 -0.000055652 0.000897864 11 1 -0.000542212 -0.000001853 0.000014691 12 1 0.003445525 0.001089996 0.000242501 13 1 -0.001103312 -0.002854907 0.000438194 14 1 0.003874319 0.000117316 0.000669902 15 1 0.000196122 0.000527985 -0.000097748 16 1 0.000579745 0.000243181 -0.000883577 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257197 RMS 0.002270023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004817002 RMS 0.001281045 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 24 25 26 27 28 29 30 31 Eigenvalues --- -0.21674 -0.00996 0.00539 0.01206 0.01553 Eigenvalues --- 0.01675 0.02263 0.02442 0.02939 0.03228 Eigenvalues --- 0.03681 0.04308 0.04566 0.05096 0.05293 Eigenvalues --- 0.05786 0.06031 0.06247 0.06865 0.08593 Eigenvalues --- 0.08802 0.10321 0.11192 0.12318 0.13212 Eigenvalues --- 0.13270 0.17347 0.26705 0.31978 0.32383 Eigenvalues --- 0.32994 0.34433 0.36074 0.38101 0.38189 Eigenvalues --- 0.38628 0.38702 0.40015 0.40600 0.42398 Eigenvalues --- 0.47238 0.631801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.24592 -0.02201 0.02370 0.27216 -0.02163 R6 R7 R8 R9 R10 1 -0.45575 -0.00101 -0.00444 0.21757 0.02995 R11 R12 R13 R14 R15 1 -0.00822 -0.23690 0.02150 0.00122 0.00250 R16 A1 A2 A3 A4 1 0.52410 0.14346 -0.01693 -0.05638 0.05354 A5 A6 A7 A8 A9 1 -0.02453 -0.02654 -0.00961 -0.03556 0.01498 A10 A11 A12 A13 A14 1 0.11359 -0.05869 0.00070 0.14528 0.00736 A15 A16 A17 A18 A19 1 -0.04065 -0.06313 0.03151 -0.02236 -0.04483 A20 A21 A22 A23 A24 1 0.02214 0.01992 0.05862 -0.01862 0.02428 A25 A26 A27 A28 A29 1 -0.14356 -0.05624 0.05314 -0.02227 -0.16456 A30 D1 D2 D3 D4 1 0.06623 -0.05653 -0.05727 0.07420 0.07345 D5 D6 D7 D8 D9 1 -0.12194 -0.00460 -0.04917 -0.12102 -0.00368 D10 D11 D12 D13 D14 1 -0.04825 -0.01248 -0.00523 0.02626 -0.00383 D15 D16 D17 D18 D19 1 0.00342 0.03491 -0.02087 -0.01362 0.01787 D20 D21 D22 D23 D24 1 -0.02095 -0.01704 0.05515 0.05905 -0.07225 D25 D26 D27 D28 D29 1 -0.06835 -0.09159 0.04029 -0.09465 0.03723 D30 D31 D32 D33 D34 1 0.04749 0.04675 0.00466 -0.00277 0.00270 D35 D36 D37 D38 D39 1 -0.07626 -0.08369 -0.07822 -0.02278 -0.03021 D40 D41 D42 1 -0.02474 0.09814 0.09507 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04191 -0.24592 -0.00662 -0.21674 2 R2 0.00173 -0.02201 -0.00029 -0.00996 3 R3 0.00165 0.02370 0.00121 0.00539 4 R4 -0.04848 0.27216 0.00011 0.01206 5 R5 0.00017 -0.02163 0.00020 0.01553 6 R6 0.32811 -0.45575 0.00062 0.01675 7 R7 -0.00249 -0.00101 -0.00047 0.02263 8 R8 -0.00297 -0.00444 0.00045 0.02442 9 R9 -0.03232 0.21757 -0.00100 0.02939 10 R10 -0.00274 0.02995 -0.00057 0.03228 11 R11 -0.00281 -0.00822 -0.00148 0.03681 12 R12 0.02679 -0.23690 -0.00050 0.04308 13 R13 0.00026 0.02150 0.00045 0.04566 14 R14 0.00161 0.00122 0.00030 0.05096 15 R15 0.00207 0.00250 -0.00076 0.05293 16 R16 -0.36988 0.52410 -0.00161 0.05786 17 A1 0.02607 0.14346 -0.00084 0.06031 18 A2 0.05318 -0.01693 0.00125 0.06247 19 A3 -0.22916 -0.05638 -0.00244 0.06865 20 A4 -0.03595 0.05354 0.00077 0.08593 21 A5 0.00384 -0.02453 -0.00003 0.08802 22 A6 0.02309 -0.02654 0.00121 0.10321 23 A7 -0.04672 -0.00961 -0.00172 0.11192 24 A8 -0.00418 -0.03556 0.00375 0.12318 25 A9 0.03019 0.01498 -0.00287 0.13212 26 A10 -0.02452 0.11359 -0.00089 0.13270 27 A11 -0.01511 -0.05869 0.00182 0.17347 28 A12 0.01507 0.00070 -0.00122 0.26705 29 A13 -0.09062 0.14528 -0.00119 0.31978 30 A14 0.06478 0.00736 0.00013 0.32383 31 A15 -0.11624 -0.04065 0.00065 0.32994 32 A16 -0.10420 -0.06313 0.00070 0.34433 33 A17 -0.10876 0.03151 0.00138 0.36074 34 A18 0.29301 -0.02236 -0.00010 0.38101 35 A19 0.01351 -0.04483 -0.00024 0.38189 36 A20 -0.00939 0.02214 -0.00010 0.38628 37 A21 0.03148 0.01992 -0.00032 0.38702 38 A22 -0.00749 0.05862 0.00051 0.40015 39 A23 -0.01322 -0.01862 0.00158 0.40600 40 A24 -0.01918 0.02428 -0.00125 0.42398 41 A25 0.12220 -0.14356 0.00178 0.47238 42 A26 0.09558 -0.05624 -0.00617 0.63180 43 A27 0.06700 0.05314 0.000001000.00000 44 A28 0.00164 -0.02227 0.000001000.00000 45 A29 0.03716 -0.16456 0.000001000.00000 46 A30 0.03679 0.06623 0.000001000.00000 47 D1 0.21608 -0.05653 0.000001000.00000 48 D2 0.23668 -0.05727 0.000001000.00000 49 D3 -0.16618 0.07420 0.000001000.00000 50 D4 -0.14558 0.07345 0.000001000.00000 51 D5 0.08387 -0.12194 0.000001000.00000 52 D6 0.02647 -0.00460 0.000001000.00000 53 D7 0.12228 -0.04917 0.000001000.00000 54 D8 0.05954 -0.12102 0.000001000.00000 55 D9 0.00213 -0.00368 0.000001000.00000 56 D10 0.09794 -0.04825 0.000001000.00000 57 D11 -0.00411 -0.01248 0.000001000.00000 58 D12 0.12084 -0.00523 0.000001000.00000 59 D13 -0.15835 0.02626 0.000001000.00000 60 D14 0.01483 -0.00383 0.000001000.00000 61 D15 0.13978 0.00342 0.000001000.00000 62 D16 -0.13941 0.03491 0.000001000.00000 63 D17 0.00683 -0.02087 0.000001000.00000 64 D18 0.13179 -0.01362 0.000001000.00000 65 D19 -0.14741 0.01787 0.000001000.00000 66 D20 0.04314 -0.02095 0.000001000.00000 67 D21 -0.07260 -0.01704 0.000001000.00000 68 D22 0.01309 0.05515 0.000001000.00000 69 D23 -0.10265 0.05905 0.000001000.00000 70 D24 0.27302 -0.07225 0.000001000.00000 71 D25 0.15728 -0.06835 0.000001000.00000 72 D26 -0.04856 -0.09159 0.000001000.00000 73 D27 -0.13168 0.04029 0.000001000.00000 74 D28 0.05700 -0.09465 0.000001000.00000 75 D29 -0.02612 0.03723 0.000001000.00000 76 D30 0.00171 0.04749 0.000001000.00000 77 D31 0.02231 0.04675 0.000001000.00000 78 D32 0.00624 0.00466 0.000001000.00000 79 D33 0.00258 -0.00277 0.000001000.00000 80 D34 0.00752 0.00270 0.000001000.00000 81 D35 -0.10553 -0.07626 0.000001000.00000 82 D36 -0.10920 -0.08369 0.000001000.00000 83 D37 -0.10426 -0.07822 0.000001000.00000 84 D38 0.10205 -0.02278 0.000001000.00000 85 D39 0.09839 -0.03021 0.000001000.00000 86 D40 0.10333 -0.02474 0.000001000.00000 87 D41 -0.09132 0.09814 0.000001000.00000 88 D42 0.01424 0.09507 0.000001000.00000 RFO step: Lambda0=2.020539857D-04 Lambda=-9.97148335D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.009 Iteration 1 RMS(Cart)= 0.03435378 RMS(Int)= 0.00067026 Iteration 2 RMS(Cart)= 0.00073072 RMS(Int)= 0.00022880 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00022880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61621 0.00168 0.00000 0.00123 0.00125 2.61746 R2 2.02641 0.00089 0.00000 0.00212 0.00212 2.02853 R3 2.02868 0.00050 0.00000 -0.00120 -0.00120 2.02748 R4 2.60553 -0.00279 0.00000 0.00424 0.00443 2.60996 R5 2.03893 -0.00217 0.00000 -0.00101 -0.00101 2.03792 R6 4.06452 0.00482 0.00000 -0.04546 -0.04531 4.01920 R7 2.03043 -0.00011 0.00000 0.00148 0.00148 2.03192 R8 2.02863 -0.00005 0.00000 0.00059 0.00059 2.02922 R9 2.60437 -0.00126 0.00000 0.00591 0.00578 2.61015 R10 2.02933 0.00042 0.00000 -0.00084 -0.00084 2.02848 R11 2.02784 -0.00031 0.00000 0.00008 0.00008 2.02792 R12 2.61568 0.00255 0.00000 -0.00940 -0.00948 2.60620 R13 2.04101 -0.00304 0.00000 -0.00436 -0.00436 2.03665 R14 2.03054 0.00001 0.00000 -0.00052 -0.00052 2.03002 R15 2.03097 -0.00024 0.00000 -0.00193 -0.00193 2.02904 R16 4.01631 -0.00115 0.00000 0.02443 0.02428 4.04059 A1 2.08992 -0.00067 0.00000 -0.01447 -0.01452 2.07540 A2 2.06455 0.00055 0.00000 0.00583 0.00559 2.07015 A3 2.01558 -0.00067 0.00000 0.02276 0.02277 2.03835 A4 2.11057 0.00077 0.00000 -0.01314 -0.01329 2.09728 A5 2.06318 -0.00164 0.00000 0.00938 0.00942 2.07260 A6 2.04465 0.00080 0.00000 0.01014 0.01013 2.05478 A7 1.77075 0.00152 0.00000 0.03422 0.03426 1.80500 A8 2.06762 -0.00016 0.00000 -0.02671 -0.02711 2.04051 A9 2.10343 0.00000 0.00000 0.00496 0.00375 2.10718 A10 1.62164 -0.00163 0.00000 0.00060 0.00109 1.62273 A11 1.74123 0.00018 0.00000 0.02212 0.02163 1.76286 A12 2.00877 0.00006 0.00000 -0.00672 -0.00714 2.00163 A13 1.80772 -0.00198 0.00000 -0.01088 -0.01121 1.79651 A14 1.78031 0.00004 0.00000 -0.01381 -0.01385 1.76647 A15 1.54579 0.00190 0.00000 0.03573 0.03600 1.58179 A16 2.05789 0.00246 0.00000 0.00038 0.00025 2.05815 A17 2.10464 -0.00160 0.00000 -0.00821 -0.00816 2.09648 A18 2.01782 -0.00095 0.00000 0.00309 0.00314 2.02097 A19 2.11888 0.00242 0.00000 0.00518 0.00502 2.12391 A20 2.06870 -0.00335 0.00000 -0.01443 -0.01461 2.05409 A21 2.03738 0.00080 0.00000 -0.00016 -0.00023 2.03715 A22 2.07562 -0.00056 0.00000 0.00186 0.00191 2.07753 A23 2.07585 0.00101 0.00000 0.01629 0.01577 2.09162 A24 2.00011 -0.00014 0.00000 -0.00084 -0.00094 1.99917 A25 1.79679 0.00086 0.00000 0.01136 0.01123 1.80802 A26 1.74813 0.00128 0.00000 0.01513 0.01533 1.76346 A27 1.60829 -0.00059 0.00000 -0.05504 -0.05496 1.55333 A28 1.79943 0.00035 0.00000 -0.01339 -0.01366 1.78577 A29 1.62183 -0.00032 0.00000 0.01157 0.01153 1.63336 A30 1.76850 -0.00071 0.00000 -0.03075 -0.03029 1.73822 D1 3.07541 0.00037 0.00000 -0.04085 -0.04094 3.03447 D2 0.32343 0.00042 0.00000 -0.06159 -0.06170 0.26173 D3 -0.58116 -0.00150 0.00000 -0.00441 -0.00434 -0.58550 D4 2.95004 -0.00145 0.00000 -0.02515 -0.02510 2.92494 D5 -1.20257 0.00170 0.00000 0.01273 0.01286 -1.18971 D6 0.53791 0.00063 0.00000 0.02548 0.02514 0.56305 D7 -3.09945 0.00043 0.00000 -0.04022 -0.04022 -3.13967 D8 1.55339 0.00114 0.00000 0.03317 0.03333 1.58672 D9 -2.98932 0.00006 0.00000 0.04592 0.04561 -2.94371 D10 -0.34350 -0.00014 0.00000 -0.01978 -0.01975 -0.36325 D11 0.07051 0.00021 0.00000 0.03485 0.03466 0.10517 D12 -2.07503 -0.00172 0.00000 0.04476 0.04451 -2.03053 D13 2.18535 -0.00117 0.00000 0.03462 0.03446 2.21981 D14 -2.02074 0.00053 0.00000 0.05636 0.05631 -1.96442 D15 2.11691 -0.00140 0.00000 0.06627 0.06616 2.18307 D16 0.09410 -0.00085 0.00000 0.05613 0.05611 0.15021 D17 2.23644 0.00080 0.00000 0.05999 0.06024 2.29667 D18 0.09090 -0.00113 0.00000 0.06990 0.07008 0.16098 D19 -1.93191 -0.00058 0.00000 0.05977 0.06003 -1.87188 D20 1.10362 -0.00104 0.00000 -0.00098 -0.00079 1.10283 D21 -1.66626 -0.00075 0.00000 0.02808 0.02822 -1.63804 D22 3.05345 -0.00115 0.00000 -0.02497 -0.02496 3.02849 D23 0.28356 -0.00085 0.00000 0.00408 0.00406 0.28762 D24 -0.58026 -0.00160 0.00000 -0.03462 -0.03449 -0.61475 D25 2.93304 -0.00131 0.00000 -0.00557 -0.00547 2.92756 D26 0.60287 0.00013 0.00000 -0.02689 -0.02678 0.57609 D27 -3.09558 0.00067 0.00000 0.00632 0.00672 -3.08887 D28 -2.90410 -0.00101 0.00000 -0.05837 -0.05845 -2.96256 D29 -0.31936 -0.00047 0.00000 -0.02517 -0.02496 -0.34432 D30 1.15786 -0.00150 0.00000 -0.06088 -0.06092 1.09694 D31 -1.59412 -0.00146 0.00000 -0.08162 -0.08168 -1.67580 D32 0.04148 -0.00086 0.00000 0.04116 0.04120 0.08269 D33 -2.06346 -0.00024 0.00000 0.03838 0.03853 -2.02493 D34 2.19856 0.00009 0.00000 0.04111 0.04142 2.23997 D35 -2.12174 -0.00096 0.00000 0.04672 0.04655 -2.07519 D36 2.05650 -0.00034 0.00000 0.04394 0.04388 2.10038 D37 0.03533 -0.00001 0.00000 0.04667 0.04677 0.08210 D38 2.13043 -0.00031 0.00000 0.03346 0.03343 2.16386 D39 0.02548 0.00031 0.00000 0.03068 0.03076 0.05624 D40 -1.99569 0.00064 0.00000 0.03342 0.03365 -1.96204 D41 -1.15749 0.00050 0.00000 -0.03319 -0.03285 -1.19034 D42 1.61873 -0.00064 0.00000 -0.06467 -0.06453 1.55420 Item Value Threshold Converged? Maximum Force 0.004817 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.115271 0.001800 NO RMS Displacement 0.034369 0.001200 NO Predicted change in Energy=-5.396704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079911 -0.504041 0.185085 2 6 0 0.117785 0.351567 1.256232 3 6 0 1.247861 0.231370 2.041095 4 6 0 0.961412 -1.625577 3.037729 5 6 0 -0.183229 -2.121385 2.444622 6 6 0 -0.227596 -2.430345 1.101266 7 1 0 -1.009277 -0.459254 -0.350240 8 1 0 0.776403 -0.850142 -0.360849 9 1 0 -0.734554 0.859877 1.678289 10 1 0 2.145430 -0.104741 1.553707 11 1 0 1.409443 0.888636 2.874747 12 1 0 0.899558 -1.306071 4.060635 13 1 0 1.926446 -1.963052 2.711493 14 1 0 -1.125517 -1.917450 2.926336 15 1 0 0.659508 -2.800876 0.621945 16 1 0 -1.146746 -2.767989 0.660766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385101 0.000000 3 C 2.397620 1.381133 0.000000 4 C 3.237248 2.791869 2.126871 0.000000 5 C 2.780645 2.760140 2.783219 1.381233 0.000000 6 C 2.138187 2.807549 3.185118 2.410660 1.379142 7 H 1.073452 2.123312 3.360077 4.089286 3.355040 8 H 1.072896 2.119630 2.676056 3.490825 3.226085 9 H 2.125673 1.078421 2.111070 3.301796 3.127163 10 H 2.642860 2.099536 1.075243 2.432521 3.206749 11 H 3.375205 2.139255 1.073817 2.559016 3.432469 12 H 4.077070 3.350165 2.561949 1.073427 2.109185 13 H 3.540751 3.278185 2.392780 1.073131 2.132374 14 H 3.256605 3.079527 3.321747 2.110183 1.077750 15 H 2.452150 3.260932 3.399215 2.703422 2.119922 16 H 2.547522 3.418369 4.078677 3.376298 2.128052 6 7 8 9 10 6 C 0.000000 7 H 2.569649 0.000000 8 H 2.375465 1.827994 0.000000 9 H 3.378686 2.435264 3.060268 0.000000 10 H 3.353265 3.701739 2.468882 3.039788 0.000000 11 H 4.103750 4.250595 3.727354 2.455414 1.809315 12 H 3.360407 4.880223 4.446635 3.610710 3.046322 13 H 2.729669 4.500454 3.464166 4.014643 2.200396 14 H 2.097667 3.588287 3.944875 3.069857 3.983606 15 H 1.074242 3.035323 2.187444 4.057140 3.216409 16 H 1.073723 2.524141 2.901782 3.790339 4.327661 11 12 13 14 15 11 H 0.000000 12 H 2.546184 0.000000 13 H 2.902769 1.818325 0.000000 14 H 3.781905 2.400281 3.059856 0.000000 15 H 4.387485 3.757214 2.583272 3.045813 0.000000 16 H 4.980635 4.228910 3.781258 2.420057 1.806971 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 -1.106028 1.178220 0.142682 2 6 0 -1.384666 -0.055290 -0.422401 3 6 0 -1.017163 -1.216184 0.229362 4 6 0 1.107349 -1.184124 0.134491 5 6 0 1.373371 0.052423 -0.420477 6 6 0 1.030215 1.223725 0.221651 7 1 0 -1.309720 2.066698 -0.424254 8 1 0 -1.128751 1.270689 1.211344 9 1 0 -1.562637 -0.110975 -1.484577 10 1 0 -1.025369 -1.194274 1.304351 11 1 0 -1.227088 -2.177237 -0.201211 12 1 0 1.302807 -2.055181 -0.461582 13 1 0 1.168690 -1.321995 1.196959 14 1 0 1.499616 0.104902 -1.489520 15 1 0 1.057049 1.256999 1.295042 16 1 0 1.206938 2.167757 -0.258405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522784 3.7880005 2.4068430 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 229.4003795466 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) = -231.601765093 A.U. after 13 cycles Convg = 0.5395D-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 -0.002087361 0.003106962 0.007516395 2 6 0.000417378 -0.001080485 -0.003389125 3 6 0.001737722 0.001624829 -0.000722640 4 6 -0.002384339 0.005193437 0.001117965 5 6 -0.000594624 -0.002683966 -0.003755748 6 6 -0.003196246 -0.002460387 0.001672121 7 1 0.001745578 -0.000699222 -0.002982603 8 1 -0.001122673 0.001903990 -0.002981865 9 1 0.000730609 -0.001150108 -0.002201390 10 1 0.001173123 -0.000300367 0.002262006 11 1 -0.001221059 -0.000507992 0.000572477 12 1 0.003389118 -0.000535538 0.000982752 13 1 -0.000379425 -0.002104256 0.000872873 14 1 0.001605961 -0.001014983 0.001125700 15 1 0.000488893 0.000900573 -0.000285619 16 1 -0.000302656 -0.000192488 0.000196702 ------------------------------------------------------------------- Cartesian Forces: Max 0.007516395 RMS 0.002188849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003066903 RMS 0.001135893 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 24 25 28 29 30 31 32 Eigenvalues --- -0.21988 0.00235 0.00728 0.01246 0.01622 Eigenvalues --- 0.01993 0.02243 0.02502 0.02873 0.03284 Eigenvalues --- 0.03615 0.04341 0.04716 0.05059 0.05264 Eigenvalues --- 0.05839 0.06017 0.06443 0.06653 0.08716 Eigenvalues --- 0.08774 0.10308 0.11167 0.12182 0.13164 Eigenvalues --- 0.13329 0.17343 0.26769 0.32004 0.32384 Eigenvalues --- 0.32960 0.34425 0.36090 0.38102 0.38190 Eigenvalues --- 0.38628 0.38704 0.40026 0.40604 0.42411 Eigenvalues --- 0.47251 0.630101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.24036 -0.02125 0.02240 0.27446 -0.02037 R6 R7 R8 R9 R10 1 -0.49924 0.00007 -0.00366 0.21748 0.02868 R11 R12 R13 R14 R15 1 -0.00909 -0.23880 0.01968 0.00128 0.00247 R16 A1 A2 A3 A4 1 0.51581 0.11878 -0.02136 -0.02941 0.04725 A5 A6 A7 A8 A9 1 -0.01578 -0.02625 0.01121 -0.05170 0.01566 A10 A11 A12 A13 A14 1 0.11850 -0.04274 -0.00889 0.14075 0.01500 A15 A16 A17 A18 A19 1 -0.03847 -0.06873 0.02171 -0.01024 -0.03900 A20 A21 A22 A23 A24 1 0.01882 0.01382 0.05896 -0.01678 0.01568 A25 A26 A27 A28 A29 1 -0.13299 -0.03841 0.01754 -0.02714 -0.14858 A30 D1 D2 D3 D4 1 0.05924 -0.07136 -0.08146 0.07360 0.06349 D5 D6 D7 D8 D9 1 -0.10995 0.01769 -0.07189 -0.09799 0.02965 D10 D11 D12 D13 D14 1 -0.05994 0.01533 0.03105 0.04861 0.03170 D15 D16 D17 D18 D19 1 0.04742 0.06499 0.01877 0.03449 0.05205 D20 D21 D22 D23 D24 1 -0.03401 -0.01978 0.04542 0.05965 -0.08211 D25 D26 D27 D28 D29 1 -0.06787 -0.08297 0.04372 -0.09583 0.03086 D30 D31 D32 D33 D34 1 0.01117 0.00107 0.02196 0.00923 0.01656 D35 D36 D37 D38 D39 1 -0.04025 -0.05298 -0.04566 -0.01080 -0.02353 D40 D41 D42 1 -0.01620 0.09092 0.07806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05809 -0.24036 0.00359 -0.21988 2 R2 0.00245 -0.02125 -0.00123 0.00235 3 R3 0.00234 0.02240 0.00009 0.00728 4 R4 -0.02944 0.27446 -0.00069 0.01246 5 R5 0.00001 -0.02037 -0.00034 0.01622 6 R6 0.35726 -0.49924 -0.00209 0.01993 7 R7 -0.00222 0.00007 -0.00090 0.02243 8 R8 -0.00268 -0.00366 -0.00098 0.02502 9 R9 -0.05795 0.21748 -0.00018 0.02873 10 R10 -0.00250 0.02868 -0.00169 0.03284 11 R11 -0.00241 -0.00909 -0.00073 0.03615 12 R12 0.02833 -0.23880 -0.00095 0.04341 13 R13 0.00000 0.01968 0.00281 0.04716 14 R14 0.00217 0.00128 -0.00047 0.05059 15 R15 0.00262 0.00247 -0.00009 0.05264 16 R16 -0.35970 0.51581 0.00005 0.05839 17 A1 0.08670 0.11878 -0.00018 0.06017 18 A2 0.09357 -0.02136 -0.00135 0.06443 19 A3 -0.25877 -0.02941 0.00098 0.06653 20 A4 -0.03267 0.04725 0.00147 0.08716 21 A5 0.01497 -0.01578 0.00102 0.08774 22 A6 -0.01800 -0.02625 0.00075 0.10308 23 A7 -0.00936 0.01121 -0.00108 0.11167 24 A8 -0.00813 -0.05170 0.00219 0.12182 25 A9 0.02720 0.01566 0.00195 0.13164 26 A10 -0.03820 0.11850 0.00055 0.13329 27 A11 -0.03019 -0.04274 0.00209 0.17343 28 A12 0.02167 -0.00889 0.00263 0.26769 29 A13 -0.12248 0.14075 0.00080 0.32004 30 A14 0.06846 0.01500 0.00009 0.32384 31 A15 -0.09152 -0.03847 0.00207 0.32960 32 A16 -0.09011 -0.06873 0.00019 0.34425 33 A17 -0.09200 0.02171 0.00164 0.36090 34 A18 0.26356 -0.01024 0.00032 0.38102 35 A19 0.03643 -0.03900 -0.00022 0.38190 36 A20 -0.01654 0.01882 -0.00002 0.38628 37 A21 0.01944 0.01382 0.00020 0.38704 38 A22 0.00352 0.05896 -0.00018 0.40026 39 A23 -0.03112 -0.01678 0.00134 0.40604 40 A24 -0.01648 0.01568 -0.00258 0.42411 41 A25 0.11672 -0.13299 0.00258 0.47251 42 A26 -0.06362 -0.03841 -0.00539 0.63010 43 A27 0.09276 0.01754 0.000001000.00000 44 A28 0.01652 -0.02714 0.000001000.00000 45 A29 0.04156 -0.14858 0.000001000.00000 46 A30 0.03166 0.05924 0.000001000.00000 47 D1 -0.01004 -0.07136 0.000001000.00000 48 D2 0.10169 -0.08146 0.000001000.00000 49 D3 -0.25724 0.07360 0.000001000.00000 50 D4 -0.14551 0.06349 0.000001000.00000 51 D5 0.11702 -0.10995 0.000001000.00000 52 D6 0.06432 0.01769 0.000001000.00000 53 D7 0.14863 -0.07189 0.000001000.00000 54 D8 0.01326 -0.09799 0.000001000.00000 55 D9 -0.03943 0.02965 0.000001000.00000 56 D10 0.04487 -0.05994 0.000001000.00000 57 D11 -0.01312 0.01533 0.000001000.00000 58 D12 0.10483 0.03105 0.000001000.00000 59 D13 -0.15228 0.04861 0.000001000.00000 60 D14 0.00861 0.03170 0.000001000.00000 61 D15 0.12655 0.04742 0.000001000.00000 62 D16 -0.13056 0.06499 0.000001000.00000 63 D17 0.00010 0.01877 0.000001000.00000 64 D18 0.11804 0.03449 0.000001000.00000 65 D19 -0.13907 0.05205 0.000001000.00000 66 D20 0.04890 -0.03401 0.000001000.00000 67 D21 -0.06563 -0.01978 0.000001000.00000 68 D22 0.01265 0.04542 0.000001000.00000 69 D23 -0.10188 0.05965 0.000001000.00000 70 D24 0.26385 -0.08211 0.000001000.00000 71 D25 0.14933 -0.06787 0.000001000.00000 72 D26 -0.05760 -0.08297 0.000001000.00000 73 D27 -0.15522 0.04372 0.000001000.00000 74 D28 0.04802 -0.09583 0.000001000.00000 75 D29 -0.04960 0.03086 0.000001000.00000 76 D30 -0.05216 0.01117 0.000001000.00000 77 D31 0.05957 0.00107 0.000001000.00000 78 D32 0.01392 0.02196 0.000001000.00000 79 D33 -0.00521 0.00923 0.000001000.00000 80 D34 -0.00212 0.01656 0.000001000.00000 81 D35 -0.10102 -0.04025 0.000001000.00000 82 D36 -0.12015 -0.05298 0.000001000.00000 83 D37 -0.11706 -0.04566 0.000001000.00000 84 D38 0.14905 -0.01080 0.000001000.00000 85 D39 0.12991 -0.02353 0.000001000.00000 86 D40 0.13301 -0.01620 0.000001000.00000 87 D41 -0.11833 0.09092 0.000001000.00000 88 D42 -0.01271 0.07806 0.000001000.00000 RFO step: Lambda0=5.867563519D-05 Lambda=-1.33159024D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.03777419 RMS(Int)= 0.00060172 Iteration 2 RMS(Cart)= 0.00075846 RMS(Int)= 0.00017320 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61746 -0.00286 0.00000 -0.00786 -0.00784 2.60962 R2 2.02853 -0.00005 0.00000 -0.00060 -0.00060 2.02793 R3 2.02748 0.00001 0.00000 0.00518 0.00518 2.03266 R4 2.60996 0.00256 0.00000 0.00586 0.00588 2.61584 R5 2.03792 -0.00198 0.00000 -0.00050 -0.00050 2.03742 R6 4.01920 0.00051 0.00000 0.01987 0.01990 4.03910 R7 2.03192 0.00005 0.00000 -0.00148 -0.00148 2.03044 R8 2.02922 -0.00005 0.00000 -0.00063 -0.00063 2.02859 R9 2.61015 0.00284 0.00000 -0.00011 -0.00011 2.61004 R10 2.02848 0.00058 0.00000 0.00103 0.00103 2.02951 R11 2.02792 0.00006 0.00000 -0.00078 -0.00078 2.02714 R12 2.60620 -0.00041 0.00000 -0.00080 -0.00083 2.60537 R13 2.03665 -0.00109 0.00000 -0.00573 -0.00573 2.03093 R14 2.03002 0.00022 0.00000 -0.00059 -0.00059 2.02943 R15 2.02904 0.00024 0.00000 0.00026 0.00026 2.02930 R16 4.04059 0.00307 0.00000 0.02094 0.02091 4.06150 A1 2.07540 0.00103 0.00000 0.01533 0.01541 2.09080 A2 2.07015 0.00003 0.00000 0.00015 0.00028 2.07043 A3 2.03835 -0.00195 0.00000 -0.01982 -0.01993 2.01843 A4 2.09728 0.00258 0.00000 0.00974 0.00939 2.10666 A5 2.07260 -0.00271 0.00000 -0.01263 -0.01249 2.06011 A6 2.05478 0.00014 0.00000 0.00568 0.00581 2.06058 A7 1.80500 -0.00030 0.00000 -0.00294 -0.00342 1.80158 A8 2.04051 0.00088 0.00000 0.01831 0.01808 2.05860 A9 2.10718 0.00020 0.00000 -0.00295 -0.00301 2.10417 A10 1.62273 -0.00076 0.00000 -0.02662 -0.02636 1.59637 A11 1.76286 -0.00035 0.00000 -0.00914 -0.00893 1.75393 A12 2.00163 -0.00033 0.00000 0.00546 0.00504 2.00666 A13 1.79651 -0.00003 0.00000 -0.00417 -0.00472 1.79179 A14 1.76647 0.00075 0.00000 -0.01508 -0.01475 1.75172 A15 1.58179 0.00054 0.00000 0.01347 0.01365 1.59544 A16 2.05815 0.00093 0.00000 0.02164 0.02167 2.07982 A17 2.09648 -0.00049 0.00000 -0.00376 -0.00368 2.09280 A18 2.02097 -0.00112 0.00000 -0.01624 -0.01624 2.00472 A19 2.12391 0.00215 0.00000 -0.00122 -0.00144 2.12247 A20 2.05409 -0.00216 0.00000 -0.01303 -0.01296 2.04113 A21 2.03715 0.00003 0.00000 0.01175 0.01183 2.04897 A22 2.07753 -0.00008 0.00000 0.00682 0.00693 2.08446 A23 2.09162 0.00014 0.00000 -0.00827 -0.00825 2.08337 A24 1.99917 0.00020 0.00000 0.00500 0.00496 2.00413 A25 1.80802 -0.00011 0.00000 -0.01781 -0.01824 1.78978 A26 1.76346 0.00054 0.00000 0.00020 0.00058 1.76404 A27 1.55333 0.00129 0.00000 0.02555 0.02563 1.57896 A28 1.78577 -0.00043 0.00000 0.01088 0.01035 1.79612 A29 1.63336 -0.00099 0.00000 -0.02349 -0.02340 1.60995 A30 1.73822 0.00090 0.00000 0.00505 0.00540 1.74362 D1 3.03447 0.00063 0.00000 0.03626 0.03600 3.07048 D2 0.26173 0.00061 0.00000 0.02669 0.02662 0.28835 D3 -0.58550 -0.00191 0.00000 0.02107 0.02101 -0.56449 D4 2.92494 -0.00193 0.00000 0.01150 0.01162 2.93656 D5 -1.18971 0.00038 0.00000 0.00746 0.00759 -1.18212 D6 0.56305 -0.00038 0.00000 -0.01919 -0.01935 0.54370 D7 -3.13967 0.00095 0.00000 0.02262 0.02279 -3.11689 D8 1.58672 -0.00020 0.00000 0.01314 0.01320 1.59992 D9 -2.94371 -0.00096 0.00000 -0.01351 -0.01373 -2.95744 D10 -0.36325 0.00037 0.00000 0.02830 0.02840 -0.33485 D11 0.10517 -0.00011 0.00000 -0.05667 -0.05670 0.04847 D12 -2.03053 -0.00142 0.00000 -0.07277 -0.07279 -2.10331 D13 2.21981 -0.00048 0.00000 -0.05750 -0.05750 2.16231 D14 -1.96442 -0.00075 0.00000 -0.06728 -0.06726 -2.03168 D15 2.18307 -0.00205 0.00000 -0.08337 -0.08335 2.09972 D16 0.15021 -0.00111 0.00000 -0.06810 -0.06806 0.08215 D17 2.29667 -0.00017 0.00000 -0.06509 -0.06518 2.23149 D18 0.16098 -0.00147 0.00000 -0.08118 -0.08127 0.07971 D19 -1.87188 -0.00053 0.00000 -0.06591 -0.06598 -1.93785 D20 1.10283 -0.00118 0.00000 0.02574 0.02565 1.12848 D21 -1.63804 -0.00121 0.00000 0.03019 0.03020 -1.60784 D22 3.02849 0.00012 0.00000 0.01425 0.01406 3.04255 D23 0.28762 0.00008 0.00000 0.01870 0.01860 0.30623 D24 -0.61475 -0.00166 0.00000 0.01337 0.01339 -0.60136 D25 2.92756 -0.00169 0.00000 0.01782 0.01794 2.94550 D26 0.57609 -0.00022 0.00000 0.00233 0.00240 0.57849 D27 -3.08887 0.00038 0.00000 0.01134 0.01160 -3.07727 D28 -2.96256 -0.00067 0.00000 -0.00742 -0.00755 -2.97011 D29 -0.34432 -0.00007 0.00000 0.00158 0.00165 -0.34268 D30 1.09694 -0.00045 0.00000 0.04098 0.04075 1.13769 D31 -1.67580 -0.00047 0.00000 0.03141 0.03136 -1.64444 D32 0.08269 -0.00011 0.00000 -0.05357 -0.05351 0.02918 D33 -2.02493 0.00036 0.00000 -0.05605 -0.05592 -2.08086 D34 2.23997 0.00023 0.00000 -0.05683 -0.05672 2.18325 D35 -2.07519 -0.00142 0.00000 -0.06351 -0.06354 -2.13872 D36 2.10038 -0.00096 0.00000 -0.06599 -0.06595 2.03443 D37 0.08210 -0.00109 0.00000 -0.06677 -0.06675 0.01535 D38 2.16386 0.00026 0.00000 -0.04864 -0.04875 2.11511 D39 0.05624 0.00072 0.00000 -0.05112 -0.05116 0.00508 D40 -1.96204 0.00060 0.00000 -0.05190 -0.05196 -2.01400 D41 -1.19034 0.00125 0.00000 0.02142 0.02169 -1.16865 D42 1.55420 0.00080 0.00000 0.01167 0.01174 1.56594 Item Value Threshold Converged? Maximum Force 0.003067 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.127419 0.001800 NO RMS Displacement 0.037836 0.001200 NO Predicted change in Energy=-6.771115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057083 -0.505978 0.169747 2 6 0 0.110423 0.341578 1.247066 3 6 0 1.232468 0.247898 2.052281 4 6 0 0.979339 -1.637854 3.026116 5 6 0 -0.182379 -2.119817 2.455355 6 6 0 -0.254676 -2.426933 1.113242 7 1 0 -0.962121 -0.464811 -0.405434 8 1 0 0.815689 -0.845741 -0.359237 9 1 0 -0.763297 0.828653 1.649300 10 1 0 2.151082 -0.077817 1.600037 11 1 0 1.349560 0.892796 2.902435 12 1 0 0.966985 -1.324743 4.053358 13 1 0 1.931869 -1.979493 2.670178 14 1 0 -1.103386 -1.895024 2.961553 15 1 0 0.614543 -2.809616 0.611906 16 1 0 -1.192003 -2.742572 0.694956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380951 0.000000 3 C 2.403166 1.384244 0.000000 4 C 3.242554 2.799676 2.137402 0.000000 5 C 2.800746 2.757564 2.787532 1.381175 0.000000 6 C 2.149254 2.795686 3.201267 2.409259 1.378701 7 H 1.073136 2.128701 3.371133 4.113494 3.395756 8 H 1.075636 2.118332 2.680517 3.480637 3.246742 9 H 2.114015 1.078157 2.117251 3.319045 3.111377 10 H 2.665529 2.113000 1.074461 2.416691 3.216578 11 H 3.376803 2.139988 1.073482 2.560576 3.409187 12 H 4.098967 3.374255 2.558904 1.073972 2.122921 13 H 3.518428 3.275711 2.415001 1.072718 2.129762 14 H 3.289131 3.068418 3.297742 2.099536 1.074719 15 H 2.439945 3.253858 3.435827 2.708230 2.123490 16 H 2.562467 3.393099 4.082071 3.371860 2.122774 6 7 8 9 10 6 C 0.000000 7 H 2.580073 0.000000 8 H 2.411232 1.818749 0.000000 9 H 3.338397 2.436085 3.054670 0.000000 10 H 3.397497 3.723400 2.492335 3.052494 0.000000 11 H 4.098217 4.257812 3.734438 2.457362 1.811288 12 H 3.369208 4.933737 4.441095 3.662033 2.995946 13 H 2.721256 4.486516 3.421784 4.023904 2.193086 14 H 2.102258 3.660883 3.976366 3.042381 3.968316 15 H 1.073930 3.003159 2.200087 4.026367 3.286348 16 H 1.073859 2.540059 2.956369 3.721318 4.369932 11 12 13 14 15 11 H 0.000000 12 H 2.527541 0.000000 13 H 2.939910 1.809112 0.000000 14 H 3.713810 2.409087 3.050379 0.000000 15 H 4.415272 3.764658 2.580878 3.050999 0.000000 16 H 4.954635 4.236783 3.773907 2.421497 1.809697 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 1.157434 -1.135313 0.167589 2 6 0 1.375834 0.092620 -0.425292 3 6 0 0.979624 1.261013 0.202409 4 6 0 -1.153889 1.138868 0.161267 5 6 0 -1.375384 -0.094293 -0.420024 6 6 0 -0.987731 -1.264379 0.197583 7 1 0 1.410654 -2.034797 -0.360076 8 1 0 1.185230 -1.201628 1.240819 9 1 0 1.538112 0.119187 -1.490835 10 1 0 0.985207 1.282409 1.276642 11 1 0 1.130104 2.212820 -0.270647 12 1 0 -1.387721 2.028423 -0.393198 13 1 0 -1.207006 1.244926 1.227407 14 1 0 -1.495248 -0.114915 -1.487839 15 1 0 -1.011030 -1.328159 1.269364 16 1 0 -1.123628 -2.199358 -0.312830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5425904 3.7741600 2.3969328 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 229.1519954577 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) = -231.602331596 A.U. after 14 cycles Convg = 0.5187D-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 0.000592546 0.000227427 0.003435646 2 6 0.003114232 0.001348116 -0.001469392 3 6 -0.002176420 -0.001480351 -0.000100350 4 6 -0.000529604 0.004939414 0.001424166 5 6 0.002756410 -0.000475247 -0.002223981 6 6 -0.004010439 -0.002112571 0.000463755 7 1 0.000299970 -0.000325105 -0.000918242 8 1 -0.001794745 0.001210056 -0.000749171 9 1 0.001619857 -0.000182742 -0.000915491 10 1 0.000699465 0.001467361 0.000395352 11 1 -0.000728577 0.000230364 -0.000074091 12 1 0.000816822 -0.001000725 0.000389294 13 1 0.000112192 -0.001763038 -0.000383752 14 1 -0.001303131 -0.001826555 0.000882088 15 1 0.000359093 0.000029878 0.000409021 16 1 0.000172328 -0.000286284 -0.000564852 ------------------------------------------------------------------- Cartesian Forces: Max 0.004939414 RMS 0.001566947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002025066 RMS 0.000794667 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 24 25 26 28 29 30 31 32 33 Eigenvalues --- -0.20938 -0.00251 0.00487 0.01353 0.01675 Eigenvalues --- 0.02005 0.02271 0.02529 0.03006 0.03488 Eigenvalues --- 0.03801 0.04559 0.04637 0.05146 0.05372 Eigenvalues --- 0.05854 0.06043 0.06467 0.06946 0.08713 Eigenvalues --- 0.08771 0.10424 0.11181 0.12393 0.13179 Eigenvalues --- 0.13312 0.17413 0.26830 0.32036 0.32406 Eigenvalues --- 0.33055 0.34476 0.36246 0.38103 0.38194 Eigenvalues --- 0.38630 0.38705 0.40065 0.40614 0.42613 Eigenvalues --- 0.47258 0.632191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23807 -0.01867 0.01916 0.26412 -0.02484 R6 R7 R8 R9 R10 1 -0.48027 -0.00016 -0.00396 0.21798 0.02890 R11 R12 R13 R14 R15 1 -0.00584 -0.23695 0.02485 0.00128 0.00144 R16 A1 A2 A3 A4 1 0.52447 0.13090 -0.01696 -0.04378 0.04358 A5 A6 A7 A8 A9 1 -0.01837 -0.02414 0.01012 -0.05296 0.01540 A10 A11 A12 A13 A14 1 0.12260 -0.04630 -0.00407 0.14069 0.00489 A15 A16 A17 A18 A19 1 -0.02387 -0.06087 0.02130 -0.02076 -0.03760 A20 A21 A22 A23 A24 1 0.01836 0.01349 0.05426 -0.00819 0.01883 A25 A26 A27 A28 A29 1 -0.12749 -0.04700 0.01984 -0.03271 -0.15804 A30 D1 D2 D3 D4 1 0.05873 -0.07505 -0.07303 0.06806 0.07007 D5 D6 D7 D8 D9 1 -0.10911 0.02396 -0.06564 -0.10996 0.02311 D10 D11 D12 D13 D14 1 -0.06649 0.01196 0.02478 0.05058 0.03065 D15 D16 D17 D18 D19 1 0.04346 0.06927 0.01354 0.02636 0.05216 D20 D21 D22 D23 D24 1 -0.02643 -0.01444 0.04757 0.05956 -0.09170 D25 D26 D27 D28 D29 1 -0.07970 -0.10319 0.04131 -0.11423 0.03028 D30 D31 D32 D33 D34 1 0.01244 0.01446 0.02545 0.02080 0.02765 D35 D36 D37 D38 D39 1 -0.04958 -0.05423 -0.04739 -0.00418 -0.00882 D40 D41 D42 1 -0.00198 0.08775 0.07671 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04183 -0.23807 0.00121 -0.20938 2 R2 0.00177 -0.01867 0.00102 -0.00251 3 R3 0.00181 0.01916 0.00004 0.00487 4 R4 -0.04827 0.26412 0.00012 0.01353 5 R5 0.00011 -0.02484 0.00016 0.01675 6 R6 0.32633 -0.48027 -0.00073 0.02005 7 R7 -0.00253 -0.00016 -0.00031 0.02271 8 R8 -0.00302 -0.00396 -0.00047 0.02529 9 R9 -0.03186 0.21798 0.00020 0.03006 10 R10 -0.00277 0.02890 -0.00002 0.03488 11 R11 -0.00288 -0.00584 0.00142 0.03801 12 R12 0.02614 -0.23695 -0.00043 0.04559 13 R13 -0.00020 0.02485 0.00094 0.04637 14 R14 0.00153 0.00128 -0.00047 0.05146 15 R15 0.00197 0.00144 0.00062 0.05372 16 R16 -0.37022 0.52447 0.00025 0.05854 17 A1 0.02431 0.13090 -0.00007 0.06043 18 A2 0.05658 -0.01696 -0.00073 0.06467 19 A3 -0.22354 -0.04378 -0.00016 0.06946 20 A4 -0.03552 0.04358 -0.00098 0.08713 21 A5 0.00413 -0.01837 0.00006 0.08771 22 A6 0.02331 -0.02414 0.00074 0.10424 23 A7 -0.04445 0.01012 -0.00055 0.11181 24 A8 -0.00430 -0.05296 -0.00098 0.12393 25 A9 0.03162 0.01540 0.00088 0.13179 26 A10 -0.02629 0.12260 -0.00111 0.13312 27 A11 -0.01540 -0.04630 0.00046 0.17413 28 A12 0.01529 -0.00407 -0.00077 0.26830 29 A13 -0.09057 0.14069 0.00071 0.32036 30 A14 0.06950 0.00489 -0.00024 0.32406 31 A15 -0.11919 -0.02387 0.00209 0.33055 32 A16 -0.10897 -0.06087 0.00072 0.34476 33 A17 -0.10768 0.02130 -0.00139 0.36246 34 A18 0.29525 -0.02076 0.00018 0.38103 35 A19 0.01468 -0.03760 0.00035 0.38194 36 A20 -0.01245 0.01836 -0.00018 0.38630 37 A21 0.03651 0.01349 0.00000 0.38705 38 A22 -0.00700 0.05426 -0.00097 0.40065 39 A23 -0.01203 -0.00819 0.00044 0.40614 40 A24 -0.01722 0.01883 -0.00321 0.42613 41 A25 0.12137 -0.12749 0.00121 0.47258 42 A26 0.09796 -0.04700 -0.00467 0.63219 43 A27 0.06348 0.01984 0.000001000.00000 44 A28 0.00404 -0.03271 0.000001000.00000 45 A29 0.03580 -0.15804 0.000001000.00000 46 A30 0.03440 0.05873 0.000001000.00000 47 D1 0.21375 -0.07505 0.000001000.00000 48 D2 0.23374 -0.07303 0.000001000.00000 49 D3 -0.16511 0.06806 0.000001000.00000 50 D4 -0.14512 0.07007 0.000001000.00000 51 D5 0.08568 -0.10911 0.000001000.00000 52 D6 0.02787 0.02396 0.000001000.00000 53 D7 0.12201 -0.06564 0.000001000.00000 54 D8 0.06184 -0.10996 0.000001000.00000 55 D9 0.00403 0.02311 0.000001000.00000 56 D10 0.09817 -0.06649 0.000001000.00000 57 D11 -0.00270 0.01196 0.000001000.00000 58 D12 0.12206 0.02478 0.000001000.00000 59 D13 -0.16241 0.05058 0.000001000.00000 60 D14 0.01635 0.03065 0.000001000.00000 61 D15 0.14111 0.04346 0.000001000.00000 62 D16 -0.14336 0.06927 0.000001000.00000 63 D17 0.00824 0.01354 0.000001000.00000 64 D18 0.13300 0.02636 0.000001000.00000 65 D19 -0.15147 0.05216 0.000001000.00000 66 D20 0.04029 -0.02643 0.000001000.00000 67 D21 -0.07380 -0.01444 0.000001000.00000 68 D22 0.01682 0.04757 0.000001000.00000 69 D23 -0.09727 0.05956 0.000001000.00000 70 D24 0.27344 -0.09170 0.000001000.00000 71 D25 0.15934 -0.07970 0.000001000.00000 72 D26 -0.04839 -0.10319 0.000001000.00000 73 D27 -0.13105 0.04131 0.000001000.00000 74 D28 0.05537 -0.11423 0.000001000.00000 75 D29 -0.02729 0.03028 0.000001000.00000 76 D30 -0.00319 0.01244 0.000001000.00000 77 D31 0.01679 0.01446 0.000001000.00000 78 D32 0.00701 0.02545 0.000001000.00000 79 D33 0.00316 0.02080 0.000001000.00000 80 D34 0.00879 0.02765 0.000001000.00000 81 D35 -0.10610 -0.04958 0.000001000.00000 82 D36 -0.10995 -0.05423 0.000001000.00000 83 D37 -0.10432 -0.04739 0.000001000.00000 84 D38 0.09843 -0.00418 0.000001000.00000 85 D39 0.09459 -0.00882 0.000001000.00000 86 D40 0.10022 -0.00198 0.000001000.00000 87 D41 -0.09133 0.08775 0.000001000.00000 88 D42 0.01242 0.07671 0.000001000.00000 RFO step: Lambda0=6.947174387D-06 Lambda=-2.90591429D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.116 Iteration 1 RMS(Cart)= 0.03650180 RMS(Int)= 0.00066711 Iteration 2 RMS(Cart)= 0.00075886 RMS(Int)= 0.00020409 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00020409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60962 -0.00074 0.00000 0.00266 0.00259 2.61221 R2 2.02793 0.00023 0.00000 0.00157 0.00157 2.02950 R3 2.03266 -0.00147 0.00000 -0.00379 -0.00379 2.02887 R4 2.61584 -0.00173 0.00000 -0.00220 -0.00219 2.61365 R5 2.03742 -0.00174 0.00000 -0.00051 -0.00051 2.03691 R6 4.03910 0.00053 0.00000 -0.04191 -0.04199 3.99712 R7 2.03044 -0.00001 0.00000 -0.00005 -0.00005 2.03039 R8 2.02859 0.00000 0.00000 0.00123 0.00123 2.02982 R9 2.61004 0.00198 0.00000 0.00233 0.00228 2.61232 R10 2.02951 0.00007 0.00000 -0.00308 -0.00308 2.02643 R11 2.02714 0.00079 0.00000 0.00383 0.00383 2.03097 R12 2.60537 0.00012 0.00000 -0.00402 -0.00392 2.60145 R13 2.03093 0.00115 0.00000 0.00073 0.00073 2.03166 R14 2.02943 0.00009 0.00000 -0.00006 -0.00006 2.02937 R15 2.02930 0.00015 0.00000 -0.00030 -0.00030 2.02900 R16 4.06150 0.00203 0.00000 0.02768 0.02776 4.08926 A1 2.09080 0.00035 0.00000 -0.00924 -0.00910 2.08171 A2 2.07043 -0.00015 0.00000 0.00203 0.00199 2.07242 A3 2.01843 -0.00069 0.00000 0.01012 0.01008 2.02851 A4 2.10666 0.00158 0.00000 -0.00274 -0.00332 2.10335 A5 2.06011 -0.00086 0.00000 0.00618 0.00625 2.06636 A6 2.06058 -0.00083 0.00000 0.00487 0.00503 2.06561 A7 1.80158 -0.00006 0.00000 0.01961 0.01920 1.82079 A8 2.05860 0.00024 0.00000 -0.00351 -0.00384 2.05475 A9 2.10417 -0.00042 0.00000 -0.01661 -0.01720 2.08697 A10 1.59637 0.00018 0.00000 0.00441 0.00448 1.60085 A11 1.75393 0.00064 0.00000 0.02730 0.02776 1.78169 A12 2.00666 -0.00018 0.00000 -0.00559 -0.00607 2.00059 A13 1.79179 0.00039 0.00000 -0.00073 -0.00122 1.79057 A14 1.75172 0.00077 0.00000 -0.00884 -0.00857 1.74314 A15 1.59544 0.00028 0.00000 0.05012 0.05041 1.64585 A16 2.07982 0.00007 0.00000 -0.00404 -0.00415 2.07567 A17 2.09280 -0.00077 0.00000 -0.01668 -0.01708 2.07572 A18 2.00472 -0.00001 0.00000 0.00186 0.00154 2.00627 A19 2.12247 0.00165 0.00000 0.00429 0.00418 2.12665 A20 2.04113 -0.00036 0.00000 -0.00832 -0.00853 2.03260 A21 2.04897 -0.00117 0.00000 -0.00758 -0.00777 2.04120 A22 2.08446 -0.00018 0.00000 -0.00486 -0.00462 2.07983 A23 2.08337 0.00046 0.00000 0.00765 0.00748 2.09086 A24 2.00413 -0.00011 0.00000 -0.00110 -0.00113 2.00301 A25 1.78978 0.00112 0.00000 0.01085 0.01039 1.80017 A26 1.76404 -0.00035 0.00000 0.00471 0.00488 1.76892 A27 1.57896 0.00015 0.00000 -0.02155 -0.02133 1.55763 A28 1.79612 -0.00130 0.00000 -0.01993 -0.02017 1.77595 A29 1.60995 -0.00042 0.00000 0.02150 0.02150 1.63145 A30 1.74362 0.00138 0.00000 -0.00409 -0.00389 1.73973 D1 3.07048 0.00003 0.00000 0.00586 0.00577 3.07624 D2 0.28835 0.00053 0.00000 -0.02097 -0.02099 0.26736 D3 -0.56449 -0.00126 0.00000 0.01516 0.01523 -0.54926 D4 2.93656 -0.00076 0.00000 -0.01167 -0.01153 2.92504 D5 -1.18212 0.00105 0.00000 0.04780 0.04798 -1.13413 D6 0.54370 0.00130 0.00000 0.06311 0.06303 0.60674 D7 -3.11689 0.00049 0.00000 0.00730 0.00772 -3.10917 D8 1.59992 0.00054 0.00000 0.07489 0.07497 1.67489 D9 -2.95744 0.00079 0.00000 0.09021 0.09002 -2.86743 D10 -0.33485 -0.00002 0.00000 0.03439 0.03471 -0.30014 D11 0.04847 0.00025 0.00000 -0.05472 -0.05499 -0.00651 D12 -2.10331 -0.00027 0.00000 -0.04662 -0.04676 -2.15007 D13 2.16231 -0.00041 0.00000 -0.05826 -0.05835 2.10396 D14 -2.03168 -0.00004 0.00000 -0.05546 -0.05555 -2.08723 D15 2.09972 -0.00057 0.00000 -0.04736 -0.04732 2.05240 D16 0.08215 -0.00070 0.00000 -0.05901 -0.05891 0.02324 D17 2.23149 0.00003 0.00000 -0.05391 -0.05388 2.17761 D18 0.07971 -0.00049 0.00000 -0.04581 -0.04565 0.03406 D19 -1.93785 -0.00063 0.00000 -0.05746 -0.05725 -1.99510 D20 1.12848 -0.00065 0.00000 0.04779 0.04757 1.17605 D21 -1.60784 -0.00070 0.00000 0.08144 0.08131 -1.52653 D22 3.04255 0.00059 0.00000 0.03469 0.03449 3.07704 D23 0.30623 0.00055 0.00000 0.06835 0.06822 0.37445 D24 -0.60136 -0.00098 0.00000 -0.00642 -0.00624 -0.60760 D25 2.94550 -0.00103 0.00000 0.02723 0.02750 2.97300 D26 0.57849 0.00015 0.00000 0.02261 0.02269 0.60117 D27 -3.07727 0.00049 0.00000 0.02591 0.02608 -3.05118 D28 -2.97011 0.00038 0.00000 -0.01133 -0.01136 -2.98146 D29 -0.34268 0.00072 0.00000 -0.00803 -0.00796 -0.35063 D30 1.13769 -0.00047 0.00000 -0.00333 -0.00329 1.13440 D31 -1.64444 0.00003 0.00000 -0.03016 -0.03004 -1.67449 D32 0.02918 0.00005 0.00000 -0.04176 -0.04163 -0.01245 D33 -2.08086 0.00060 0.00000 -0.03930 -0.03912 -2.11998 D34 2.18325 0.00062 0.00000 -0.04222 -0.04207 2.14119 D35 -2.13872 -0.00062 0.00000 -0.03774 -0.03772 -2.17644 D36 2.03443 -0.00007 0.00000 -0.03528 -0.03522 1.99921 D37 0.01535 -0.00005 0.00000 -0.03820 -0.03816 -0.02281 D38 2.11511 0.00009 0.00000 -0.04381 -0.04381 2.07130 D39 0.00508 0.00064 0.00000 -0.04135 -0.04131 -0.03623 D40 -2.01400 0.00066 0.00000 -0.04427 -0.04425 -2.05825 D41 -1.16865 0.00151 0.00000 0.01076 0.01089 -1.15777 D42 1.56594 0.00174 0.00000 -0.02318 -0.02316 1.54278 Item Value Threshold Converged? Maximum Force 0.002025 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.114487 0.001800 NO RMS Displacement 0.036396 0.001200 NO Predicted change in Energy=-4.436395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042916 -0.511187 0.174957 2 6 0 0.103129 0.346691 1.248984 3 6 0 1.205484 0.251591 2.078862 4 6 0 1.005516 -1.642157 2.999585 5 6 0 -0.169909 -2.120979 2.451786 6 6 0 -0.270235 -2.445641 1.117758 7 1 0 -0.935272 -0.460041 -0.420432 8 1 0 0.838239 -0.872226 -0.320928 9 1 0 -0.769108 0.864298 1.613855 10 1 0 2.143132 -0.027373 1.634557 11 1 0 1.288976 0.906036 2.926500 12 1 0 1.014943 -1.347311 4.030550 13 1 0 1.942339 -2.012969 2.625506 14 1 0 -1.079289 -1.849553 2.956973 15 1 0 0.581936 -2.863484 0.615298 16 1 0 -1.219951 -2.735168 0.709048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382324 0.000000 3 C 2.401080 1.383086 0.000000 4 C 3.218202 2.799004 2.115183 0.000000 5 C 2.791327 2.758745 2.767646 1.382381 0.000000 6 C 2.163945 2.820238 3.221262 2.411306 1.376627 7 H 1.073966 2.125099 3.366857 4.106163 3.405016 8 H 1.073632 2.119144 2.675224 3.412708 3.203699 9 H 2.118901 1.077889 2.119116 3.369251 3.158012 10 H 2.672698 2.109550 1.074435 2.401041 3.225090 11 H 3.369488 2.129121 1.074132 2.564952 3.393599 12 H 4.084577 3.382035 2.530194 1.072340 2.120125 13 H 3.493104 3.293251 2.443360 1.074744 2.122130 14 H 3.256516 3.023049 3.225844 2.095529 1.075108 15 H 2.473386 3.306969 3.497788 2.712173 2.118791 16 H 2.572306 3.397048 4.084098 3.375491 2.125313 6 7 8 9 10 6 C 0.000000 7 H 2.598252 0.000000 8 H 2.402949 1.823496 0.000000 9 H 3.383886 2.433065 3.056544 0.000000 10 H 3.455350 3.726493 2.498088 3.045759 0.000000 11 H 4.115389 4.244455 3.729768 2.441412 1.808301 12 H 3.367844 4.939821 4.380901 3.730211 2.959026 13 H 2.712193 4.468777 3.346909 4.080937 2.228203 14 H 2.095853 3.654907 3.921315 3.043872 3.931045 15 H 1.073897 3.025095 2.215246 4.088862 3.394075 16 H 1.073700 2.555968 2.961005 3.738728 4.415773 11 12 13 14 15 11 H 0.000000 12 H 2.524202 0.000000 13 H 3.006338 1.810335 0.000000 14 H 3.633576 2.406371 3.044144 0.000000 15 H 4.477817 3.761678 2.571966 3.044859 0.000000 16 H 4.946734 4.237131 3.767554 2.420179 1.808882 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 -1.056011 1.215205 0.196208 2 6 0 -1.391459 0.019192 -0.410297 3 6 0 -1.066124 -1.185830 0.185526 4 6 0 1.048782 -1.219202 0.177942 5 6 0 1.366919 -0.020182 -0.432071 6 6 0 1.107618 1.191366 0.167944 7 1 0 -1.263896 2.138181 -0.312026 8 1 0 -1.027370 1.260074 1.268519 9 1 0 -1.617316 0.024584 -1.464244 10 1 0 -1.095377 -1.237067 1.258340 11 1 0 -1.307318 -2.106051 -0.313251 12 1 0 1.216362 -2.133606 -0.356563 13 1 0 1.131990 -1.296973 1.246634 14 1 0 1.425794 -0.029646 -1.505524 15 1 0 1.187586 1.274369 1.235637 16 1 0 1.291192 2.102846 -0.369026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469100 3.7756472 2.3969141 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 229.1947981556 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) = -231.602259730 A.U. after 14 cycles Convg = 0.6157D-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 -0.001018851 0.008217206 0.005842873 2 6 -0.001752513 -0.002119097 -0.010258210 3 6 0.003685754 -0.003358740 0.004136579 4 6 0.002472210 0.006192641 0.000691107 5 6 -0.002940290 0.000333606 -0.005850130 6 6 -0.002872018 -0.004506379 0.004914447 7 1 0.001168816 -0.001599706 -0.001267615 8 1 -0.000944905 0.000610946 -0.001535419 9 1 0.000830070 -0.001914809 -0.000294411 10 1 0.000861978 0.000229662 0.000853276 11 1 0.000102674 -0.000533316 0.000458449 12 1 0.001148633 -0.000419728 0.001510434 13 1 0.000119482 0.000227132 0.000185259 14 1 -0.001472726 -0.003048065 0.001627744 15 1 0.000729628 0.001656634 -0.001027077 16 1 -0.000117942 0.000032014 0.000012693 ------------------------------------------------------------------- Cartesian Forces: Max 0.010258210 RMS 0.003014051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006179856 RMS 0.001521643 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 24 25 29 30 31 32 33 34 Eigenvalues --- -0.21727 0.00221 0.00802 0.01393 0.01656 Eigenvalues --- 0.02074 0.02288 0.02648 0.03095 0.03485 Eigenvalues --- 0.03811 0.04463 0.04738 0.05104 0.05523 Eigenvalues --- 0.05850 0.06041 0.06602 0.06980 0.08718 Eigenvalues --- 0.08830 0.10414 0.11246 0.12439 0.13186 Eigenvalues --- 0.13398 0.17367 0.27124 0.32056 0.32411 Eigenvalues --- 0.33068 0.34489 0.36265 0.38103 0.38196 Eigenvalues --- 0.38632 0.38706 0.40066 0.40628 0.42696 Eigenvalues --- 0.47228 0.632351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23887 -0.01833 0.01939 0.26828 -0.02372 R6 R7 R8 R9 R10 1 -0.50829 0.00032 -0.00314 0.21849 0.02816 R11 R12 R13 R14 R15 1 -0.00587 -0.23600 0.02287 0.00140 0.00124 R16 A1 A2 A3 A4 1 0.52233 0.11644 -0.01735 -0.02891 0.03706 A5 A6 A7 A8 A9 1 -0.01093 -0.02068 0.02672 -0.05864 0.00856 A10 A11 A12 A13 A14 1 0.11753 -0.03094 -0.01179 0.13645 0.00465 A15 A16 A17 A18 A19 1 -0.00416 -0.06128 0.00664 -0.01850 -0.03173 A20 A21 A22 A23 A24 1 0.01020 0.00797 0.05467 -0.00892 0.01647 A25 A26 A27 A28 A29 1 -0.12323 -0.03316 -0.00110 -0.03348 -0.14994 A30 D1 D2 D3 D4 1 0.05543 -0.07132 -0.08551 0.07823 0.06404 D5 D6 D7 D8 D9 1 -0.08219 0.05172 -0.06701 -0.06620 0.06772 D10 D11 D12 D13 D14 1 -0.05102 -0.01199 0.00470 0.02391 0.00832 D15 D16 D17 D18 D19 1 0.02502 0.04423 -0.00491 0.01179 0.03100 D20 D21 D22 D23 D24 1 -0.01049 0.02095 0.05927 0.09072 -0.09158 D25 D26 D27 D28 D29 1 -0.06014 -0.08739 0.05218 -0.11851 0.02106 D30 D31 D32 D33 D34 1 0.00050 -0.01369 0.00896 0.00035 0.00796 D35 D36 D37 D38 D39 1 -0.05628 -0.06489 -0.05728 -0.02361 -0.03222 D40 D41 D42 1 -0.02460 0.09378 0.06266 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04268 -0.23887 0.00998 -0.21727 2 R2 0.00184 -0.01833 -0.00008 0.00221 3 R3 0.00162 0.01939 0.00091 0.00802 4 R4 -0.04796 0.26828 -0.00053 0.01393 5 R5 0.00009 -0.02372 -0.00046 0.01656 6 R6 0.32370 -0.50829 -0.00160 0.02074 7 R7 -0.00254 0.00032 0.00071 0.02288 8 R8 -0.00296 -0.00314 0.00178 0.02648 9 R9 -0.03103 0.21849 -0.00171 0.03095 10 R10 -0.00293 0.02816 -0.00064 0.03485 11 R11 -0.00271 -0.00587 0.00079 0.03811 12 R12 0.02532 -0.23600 -0.00083 0.04463 13 R13 -0.00017 0.02287 0.00132 0.04738 14 R14 0.00152 0.00140 0.00151 0.05104 15 R15 0.00194 0.00124 -0.00125 0.05523 16 R16 -0.36996 0.52233 0.00027 0.05850 17 A1 0.02141 0.11644 0.00076 0.06041 18 A2 0.05808 -0.01735 -0.00226 0.06602 19 A3 -0.22053 -0.02891 0.00062 0.06980 20 A4 -0.03226 0.03706 0.00049 0.08718 21 A5 0.00362 -0.01093 0.00171 0.08830 22 A6 0.02183 -0.02068 -0.00124 0.10414 23 A7 -0.04248 0.02672 0.00103 0.11246 24 A8 -0.00297 -0.05864 0.00010 0.12439 25 A9 0.03233 0.00856 -0.00063 0.13186 26 A10 -0.02580 0.11753 0.00126 0.13398 27 A11 -0.01573 -0.03094 0.00041 0.17367 28 A12 0.01647 -0.01179 0.00558 0.27124 29 A13 -0.09228 0.13645 0.00133 0.32056 30 A14 0.07499 0.00465 -0.00031 0.32411 31 A15 -0.11629 -0.00416 0.00228 0.33068 32 A16 -0.11114 -0.06128 0.00067 0.34489 33 A17 -0.10506 0.00664 0.00121 0.36265 34 A18 0.29606 -0.01850 0.00037 0.38103 35 A19 0.01455 -0.03173 -0.00045 0.38196 36 A20 -0.01278 0.01020 -0.00032 0.38632 37 A21 0.03987 0.00797 0.00049 0.38706 38 A22 -0.00782 0.05467 -0.00044 0.40066 39 A23 -0.01056 -0.00892 0.00166 0.40628 40 A24 -0.01751 0.01647 -0.00401 0.42696 41 A25 0.12074 -0.12323 0.00243 0.47228 42 A26 0.10009 -0.03316 -0.00258 0.63235 43 A27 0.06163 -0.00110 0.000001000.00000 44 A28 0.00407 -0.03348 0.000001000.00000 45 A29 0.03750 -0.14994 0.000001000.00000 46 A30 0.03250 0.05543 0.000001000.00000 47 D1 0.21286 -0.07132 0.000001000.00000 48 D2 0.23146 -0.08551 0.000001000.00000 49 D3 -0.16446 0.07823 0.000001000.00000 50 D4 -0.14586 0.06404 0.000001000.00000 51 D5 0.08699 -0.08219 0.000001000.00000 52 D6 0.03093 0.05172 0.000001000.00000 53 D7 0.12087 -0.06701 0.000001000.00000 54 D8 0.06500 -0.06620 0.000001000.00000 55 D9 0.00893 0.06772 0.000001000.00000 56 D10 0.09888 -0.05102 0.000001000.00000 57 D11 -0.00254 -0.01199 0.000001000.00000 58 D12 0.12190 0.00470 0.000001000.00000 59 D13 -0.16863 0.02391 0.000001000.00000 60 D14 0.01608 0.00832 0.000001000.00000 61 D15 0.14052 0.02502 0.000001000.00000 62 D16 -0.15001 0.04423 0.000001000.00000 63 D17 0.00772 -0.00491 0.000001000.00000 64 D18 0.13216 0.01179 0.000001000.00000 65 D19 -0.15837 0.03100 0.000001000.00000 66 D20 0.04052 -0.01049 0.000001000.00000 67 D21 -0.07350 0.02095 0.000001000.00000 68 D22 0.02368 0.05927 0.000001000.00000 69 D23 -0.09035 0.09072 0.000001000.00000 70 D24 0.27262 -0.09158 0.000001000.00000 71 D25 0.15860 -0.06014 0.000001000.00000 72 D26 -0.04753 -0.08739 0.000001000.00000 73 D27 -0.13025 0.05218 0.000001000.00000 74 D28 0.05453 -0.11851 0.000001000.00000 75 D29 -0.02819 0.02106 0.000001000.00000 76 D30 -0.00473 0.00050 0.000001000.00000 77 D31 0.01388 -0.01369 0.000001000.00000 78 D32 0.00489 0.00896 0.000001000.00000 79 D33 0.00179 0.00035 0.000001000.00000 80 D34 0.00666 0.00796 0.000001000.00000 81 D35 -0.10867 -0.05628 0.000001000.00000 82 D36 -0.11177 -0.06489 0.000001000.00000 83 D37 -0.10690 -0.05728 0.000001000.00000 84 D38 0.09503 -0.02361 0.000001000.00000 85 D39 0.09193 -0.03222 0.000001000.00000 86 D40 0.09680 -0.02460 0.000001000.00000 87 D41 -0.09208 0.09378 0.000001000.00000 88 D42 0.00997 0.06266 0.000001000.00000 RFO step: Lambda0=4.575841129D-04 Lambda=-9.98521292D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01969146 RMS(Int)= 0.00031878 Iteration 2 RMS(Cart)= 0.00031362 RMS(Int)= 0.00011542 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61221 -0.00615 0.00000 -0.00194 -0.00198 2.61023 R2 2.02950 -0.00034 0.00000 -0.00041 -0.00041 2.02909 R3 2.02887 -0.00027 0.00000 0.00138 0.00138 2.03025 R4 2.61365 0.00618 0.00000 0.00001 0.00006 2.61371 R5 2.03691 -0.00169 0.00000 -0.00106 -0.00106 2.03586 R6 3.99712 -0.00302 0.00000 0.03543 0.03546 4.03258 R7 2.03039 0.00034 0.00000 -0.00015 -0.00015 2.03024 R8 2.02982 0.00004 0.00000 -0.00038 -0.00038 2.02944 R9 2.61232 0.00586 0.00000 -0.00205 -0.00209 2.61024 R10 2.02643 0.00135 0.00000 0.00279 0.00279 2.02922 R11 2.03097 -0.00004 0.00000 -0.00192 -0.00192 2.02905 R12 2.60145 -0.00194 0.00000 0.00857 0.00860 2.61005 R13 2.03166 0.00124 0.00000 0.00409 0.00409 2.03575 R14 2.02937 0.00041 0.00000 0.00065 0.00065 2.03002 R15 2.02900 0.00009 0.00000 0.00037 0.00037 2.02936 R16 4.08926 0.00379 0.00000 -0.04057 -0.04060 4.04867 A1 2.08171 0.00154 0.00000 0.01024 0.01025 2.09195 A2 2.07242 -0.00025 0.00000 -0.00139 -0.00149 2.07093 A3 2.02851 -0.00129 0.00000 -0.01734 -0.01735 2.01115 A4 2.10335 0.00241 0.00000 0.00861 0.00847 2.11181 A5 2.06636 -0.00153 0.00000 -0.00951 -0.00967 2.05669 A6 2.06561 -0.00104 0.00000 -0.00867 -0.00881 2.05680 A7 1.82079 -0.00025 0.00000 -0.01893 -0.01883 1.80196 A8 2.05475 0.00021 0.00000 0.01407 0.01396 2.06871 A9 2.08697 0.00060 0.00000 0.00496 0.00433 2.09130 A10 1.60085 0.00030 0.00000 0.00323 0.00333 1.60418 A11 1.78169 -0.00071 0.00000 -0.02242 -0.02250 1.75920 A12 2.00059 -0.00046 0.00000 0.00294 0.00275 2.00334 A13 1.79057 0.00082 0.00000 0.00298 0.00294 1.79351 A14 1.74314 0.00132 0.00000 0.01246 0.01235 1.75549 A15 1.64585 -0.00171 0.00000 -0.04092 -0.04084 1.60502 A16 2.07567 -0.00023 0.00000 0.00782 0.00771 2.08338 A17 2.07572 0.00035 0.00000 0.00571 0.00545 2.08117 A18 2.00627 -0.00039 0.00000 -0.00100 -0.00101 2.00526 A19 2.12665 0.00069 0.00000 -0.00233 -0.00245 2.12420 A20 2.03260 0.00042 0.00000 0.01067 0.01046 2.04307 A21 2.04120 -0.00081 0.00000 0.00470 0.00453 2.04573 A22 2.07983 0.00072 0.00000 0.00083 0.00099 2.08083 A23 2.09086 -0.00037 0.00000 -0.00273 -0.00304 2.08782 A24 2.00301 0.00020 0.00000 -0.00198 -0.00188 2.00112 A25 1.80017 -0.00040 0.00000 -0.00538 -0.00539 1.79478 A26 1.76892 -0.00033 0.00000 -0.00715 -0.00714 1.76178 A27 1.55763 0.00053 0.00000 0.02983 0.02987 1.58750 A28 1.77595 0.00011 0.00000 0.01864 0.01867 1.79463 A29 1.63145 -0.00237 0.00000 -0.02592 -0.02596 1.60549 A30 1.73973 0.00110 0.00000 0.01369 0.01366 1.75339 D1 3.07624 -0.00068 0.00000 0.01272 0.01273 3.08897 D2 0.26736 0.00010 0.00000 0.04663 0.04661 0.31397 D3 -0.54926 -0.00102 0.00000 -0.01113 -0.01108 -0.56034 D4 2.92504 -0.00024 0.00000 0.02278 0.02280 2.94784 D5 -1.13413 -0.00009 0.00000 -0.01621 -0.01618 -1.15031 D6 0.60674 0.00019 0.00000 -0.01840 -0.01849 0.58824 D7 -3.10917 0.00068 0.00000 0.02326 0.02333 -3.08583 D8 1.67489 -0.00096 0.00000 -0.05027 -0.05022 1.62467 D9 -2.86743 -0.00069 0.00000 -0.05246 -0.05253 -2.91996 D10 -0.30014 -0.00020 0.00000 -0.01081 -0.01071 -0.31085 D11 -0.00651 -0.00021 0.00000 0.00507 0.00494 -0.00158 D12 -2.15007 -0.00075 0.00000 -0.00915 -0.00929 -2.15936 D13 2.10396 -0.00018 0.00000 -0.00078 -0.00081 2.10315 D14 -2.08723 -0.00047 0.00000 -0.00730 -0.00733 -2.09456 D15 2.05240 -0.00101 0.00000 -0.02153 -0.02156 2.03084 D16 0.02324 -0.00044 0.00000 -0.01316 -0.01307 0.01017 D17 2.17761 0.00002 0.00000 -0.00810 -0.00798 2.16964 D18 0.03406 -0.00052 0.00000 -0.02232 -0.02221 0.01185 D19 -1.99510 0.00005 0.00000 -0.01395 -0.01372 -2.00882 D20 1.17605 -0.00180 0.00000 -0.02448 -0.02438 1.15167 D21 -1.52653 -0.00235 0.00000 -0.05855 -0.05854 -1.58507 D22 3.07704 0.00026 0.00000 -0.00399 -0.00391 3.07312 D23 0.37445 -0.00029 0.00000 -0.03806 -0.03807 0.33638 D24 -0.60760 -0.00039 0.00000 0.02058 0.02070 -0.58690 D25 2.97300 -0.00094 0.00000 -0.01349 -0.01346 2.95954 D26 0.60117 -0.00111 0.00000 -0.00546 -0.00540 0.59577 D27 -3.05118 0.00015 0.00000 -0.01441 -0.01436 -3.06554 D28 -2.98146 -0.00027 0.00000 0.03017 0.03021 -2.95126 D29 -0.35063 0.00100 0.00000 0.02122 0.02125 -0.32939 D30 1.13440 -0.00071 0.00000 0.02050 0.02057 1.15497 D31 -1.67449 0.00008 0.00000 0.05441 0.05445 -1.62003 D32 -0.01245 0.00075 0.00000 -0.00223 -0.00229 -0.01474 D33 -2.11998 0.00065 0.00000 0.00050 0.00055 -2.11943 D34 2.14119 0.00079 0.00000 0.00615 0.00630 2.14748 D35 -2.17644 -0.00064 0.00000 -0.00838 -0.00848 -2.18492 D36 1.99921 -0.00075 0.00000 -0.00566 -0.00565 1.99356 D37 -0.02281 -0.00060 0.00000 -0.00001 0.00010 -0.02270 D38 2.07130 0.00059 0.00000 0.00348 0.00341 2.07471 D39 -0.03623 0.00048 0.00000 0.00621 0.00624 -0.02999 D40 -2.05825 0.00063 0.00000 0.01186 0.01199 -2.04626 D41 -1.15777 0.00141 0.00000 0.01376 0.01384 -1.14393 D42 1.54278 0.00226 0.00000 0.04939 0.04944 1.59223 Item Value Threshold Converged? Maximum Force 0.006180 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.081885 0.001800 NO RMS Displacement 0.019694 0.001200 NO Predicted change in Energy=-2.860278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036772 -0.519648 0.169621 2 6 0 0.113778 0.338958 1.241092 3 6 0 1.220945 0.260871 2.066376 4 6 0 0.994910 -1.640155 3.009107 5 6 0 -0.179950 -2.115367 2.459740 6 6 0 -0.280382 -2.425477 1.117575 7 1 0 -0.926243 -0.475180 -0.430209 8 1 0 0.842961 -0.865794 -0.340780 9 1 0 -0.768855 0.820966 1.627444 10 1 0 2.162892 -0.024488 1.635626 11 1 0 1.294234 0.903196 2.923918 12 1 0 1.013613 -1.350986 4.043088 13 1 0 1.933724 -1.986212 2.619536 14 1 0 -1.093595 -1.884395 2.981677 15 1 0 0.573976 -2.830288 0.607484 16 1 0 -1.228224 -2.725473 0.711564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381274 0.000000 3 C 2.405980 1.383116 0.000000 4 C 3.222202 2.796275 2.133947 0.000000 5 C 2.794899 2.755919 2.786350 1.381277 0.000000 6 C 2.142463 2.795124 3.220353 2.412673 1.381181 7 H 1.073747 2.130191 3.374185 4.108150 3.405727 8 H 1.074363 2.117889 2.684520 3.441579 3.232753 9 H 2.111501 1.077330 2.113214 3.328209 3.108308 10 H 2.689400 2.118163 1.074355 2.420952 3.246513 11 H 3.373753 2.131605 1.073932 2.562320 3.391224 12 H 4.098557 3.393640 2.558995 1.073818 2.125055 13 H 3.469257 3.258638 2.421449 1.073728 2.123636 14 H 3.299556 3.070941 3.285884 2.102917 1.077272 15 H 2.429772 3.264561 3.478821 2.713189 2.123762 16 H 2.564942 3.387050 4.092945 3.376233 2.127728 6 7 8 9 10 6 C 0.000000 7 H 2.572243 0.000000 8 H 2.412739 1.814017 0.000000 9 H 3.322343 2.436945 3.052378 0.000000 10 H 3.464493 3.743467 2.521149 3.051229 0.000000 11 H 4.101506 4.252129 3.740484 2.438020 1.809657 12 H 3.374548 4.953833 4.413936 3.705388 2.979314 13 H 2.711292 4.445624 3.347920 4.020998 2.206571 14 H 2.104510 3.695249 3.978255 3.042759 3.984446 15 H 1.074241 2.978926 2.197906 4.021836 3.384411 16 H 1.073893 2.541389 2.975843 3.691488 4.432705 11 12 13 14 15 11 H 0.000000 12 H 2.532316 0.000000 13 H 2.974940 1.810142 0.000000 14 H 3.670930 2.418975 3.050602 0.000000 15 H 4.452363 3.766296 2.570940 3.051606 0.000000 16 H 4.942119 4.244302 3.766268 2.424655 1.808243 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 -1.079691 1.194757 0.187642 2 6 0 -1.378892 -0.008352 -0.421396 3 6 0 -1.055439 -1.211090 0.180111 4 6 0 1.078465 -1.197925 0.183144 5 6 0 1.376975 0.008449 -0.419751 6 6 0 1.062642 1.214684 0.175104 7 1 0 -1.295062 2.117636 -0.317177 8 1 0 -1.091837 1.246069 1.260711 9 1 0 -1.542618 -0.006223 -1.486211 10 1 0 -1.092428 -1.275065 1.251921 11 1 0 -1.250154 -2.134227 -0.332952 12 1 0 1.282062 -2.113008 -0.340549 13 1 0 1.114141 -1.272299 1.253699 14 1 0 1.500120 0.004245 -1.489953 15 1 0 1.105386 1.298611 1.245207 16 1 0 1.246028 2.131120 -0.353821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346510 3.7844253 2.3968509 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 229.1543204996 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) = -231.602572215 A.U. after 12 cycles Convg = 0.6797D-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 -0.000478920 0.001317267 0.002130362 2 6 0.002061775 0.000634384 -0.002528840 3 6 -0.001367909 -0.000288574 0.000922238 4 6 -0.000410833 0.002244707 0.000531698 5 6 -0.000244792 -0.000691982 -0.002093766 6 6 -0.001511598 -0.000743903 0.001539408 7 1 0.000181939 -0.000375133 -0.000149181 8 1 -0.000518117 0.000832495 -0.000894050 9 1 0.000936538 -0.000043525 -0.000650495 10 1 0.000155034 0.000137137 0.000273973 11 1 -0.000053472 0.000114544 -0.000137833 12 1 0.000541140 -0.000121322 0.000114319 13 1 0.000095261 -0.000957283 0.000126717 14 1 0.000403451 -0.002034541 0.000352388 15 1 0.000245222 0.000111960 0.000370616 16 1 -0.000034719 -0.000136231 0.000092446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528840 RMS 0.000971639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002040605 RMS 0.000545835 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 24 25 26 28 29 30 31 32 33 34 35 Eigenvalues --- -0.20659 0.00298 0.00798 0.01404 0.01655 Eigenvalues --- 0.01752 0.02310 0.02547 0.03033 0.03436 Eigenvalues --- 0.03687 0.04571 0.04761 0.05247 0.05613 Eigenvalues --- 0.05865 0.06083 0.06598 0.07061 0.08704 Eigenvalues --- 0.08837 0.10460 0.11275 0.12457 0.13220 Eigenvalues --- 0.13375 0.17446 0.27118 0.32047 0.32410 Eigenvalues --- 0.33043 0.34487 0.36305 0.38102 0.38198 Eigenvalues --- 0.38631 0.38708 0.40074 0.40618 0.42592 Eigenvalues --- 0.47271 0.632241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23678 -0.01745 0.02067 0.26572 -0.02443 R6 R7 R8 R9 R10 1 -0.49676 -0.00021 -0.00351 0.21563 0.02827 R11 R12 R13 R14 R15 1 -0.00517 -0.23573 0.02340 0.00137 0.00080 R16 A1 A2 A3 A4 1 0.52509 0.12547 -0.01186 -0.04423 0.03836 A5 A6 A7 A8 A9 1 -0.01514 -0.02027 0.01779 -0.05526 0.00831 A10 A11 A12 A13 A14 1 0.12057 -0.03417 -0.00539 0.14059 -0.00598 A15 A16 A17 A18 A19 1 0.00390 -0.05567 0.01409 -0.02911 -0.03664 A20 A21 A22 A23 A24 1 0.01231 0.01125 0.04960 -0.00453 0.02049 A25 A26 A27 A28 A29 1 -0.12314 -0.03641 0.01069 -0.03606 -0.15706 A30 D1 D2 D3 D4 1 0.06035 -0.06198 -0.06636 0.07471 0.07033 D5 D6 D7 D8 D9 1 -0.08434 0.05081 -0.05822 -0.07892 0.05622 D10 D11 D12 D13 D14 1 -0.05281 -0.01976 -0.00934 0.02041 -0.00034 D15 D16 D17 D18 D19 1 0.01008 0.03983 -0.01785 -0.00743 0.02232 D20 D21 D22 D23 D24 1 -0.00375 0.02911 0.05989 0.09275 -0.09819 D25 D26 D27 D28 D29 1 -0.06533 -0.09875 0.04636 -0.13144 0.01366 D30 D31 D32 D33 D34 1 0.01157 0.00720 0.00466 0.00412 0.01022 D35 D36 D37 D38 D39 1 -0.07015 -0.07069 -0.06459 -0.02310 -0.02364 D40 D41 D42 1 -0.01755 0.09404 0.06135 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04225 -0.23678 0.00171 -0.20659 2 R2 0.00184 -0.01745 -0.00026 0.00298 3 R3 0.00171 0.02067 0.00024 0.00798 4 R4 -0.04738 0.26572 -0.00026 0.01404 5 R5 0.00003 -0.02443 -0.00084 0.01655 6 R6 0.32616 -0.49676 -0.00043 0.01752 7 R7 -0.00252 -0.00021 0.00014 0.02310 8 R8 -0.00295 -0.00351 -0.00033 0.02547 9 R9 -0.03165 0.21563 -0.00052 0.03033 10 R10 -0.00276 0.02827 -0.00033 0.03436 11 R11 -0.00277 -0.00517 0.00034 0.03687 12 R12 0.02629 -0.23573 -0.00014 0.04571 13 R13 0.00003 0.02340 0.00005 0.04761 14 R14 0.00157 0.00137 0.00000 0.05247 15 R15 0.00198 0.00080 -0.00012 0.05613 16 R16 -0.37016 0.52509 -0.00014 0.05865 17 A1 0.02399 0.12547 0.00008 0.06083 18 A2 0.05577 -0.01186 0.00030 0.06598 19 A3 -0.22640 -0.04423 -0.00007 0.07061 20 A4 -0.03276 0.03836 0.00038 0.08704 21 A5 0.00280 -0.01514 -0.00034 0.08837 22 A6 0.02189 -0.02027 -0.00026 0.10460 23 A7 -0.04568 0.01779 -0.00018 0.11275 24 A8 -0.00274 -0.05526 0.00006 0.12457 25 A9 0.03088 0.00831 -0.00019 0.13220 26 A10 -0.02476 0.12057 0.00014 0.13375 27 A11 -0.01505 -0.03417 -0.00075 0.17446 28 A12 0.01539 -0.00539 -0.00076 0.27118 29 A13 -0.09045 0.14059 0.00060 0.32047 30 A14 0.07029 -0.00598 0.00021 0.32410 31 A15 -0.11727 0.00390 0.00089 0.33043 32 A16 -0.10710 -0.05567 -0.00016 0.34487 33 A17 -0.10727 0.01409 -0.00048 0.36305 34 A18 0.29330 -0.02911 0.00009 0.38102 35 A19 0.01295 -0.03664 0.00009 0.38198 36 A20 -0.01100 0.01231 -0.00011 0.38631 37 A21 0.03661 0.01125 -0.00002 0.38708 38 A22 -0.00739 0.04960 -0.00032 0.40074 39 A23 -0.01166 -0.00453 0.00030 0.40618 40 A24 -0.01751 0.02049 -0.00096 0.42592 41 A25 0.12132 -0.12314 0.00011 0.47271 42 A26 0.09741 -0.03641 -0.00415 0.63224 43 A27 0.06416 0.01069 0.000001000.00000 44 A28 0.00318 -0.03606 0.000001000.00000 45 A29 0.03651 -0.15706 0.000001000.00000 46 A30 0.03454 0.06035 0.000001000.00000 47 D1 0.21592 -0.06198 0.000001000.00000 48 D2 0.23567 -0.06636 0.000001000.00000 49 D3 -0.16523 0.07471 0.000001000.00000 50 D4 -0.14548 0.07033 0.000001000.00000 51 D5 0.08618 -0.08434 0.000001000.00000 52 D6 0.02891 0.05081 0.000001000.00000 53 D7 0.12251 -0.05822 0.000001000.00000 54 D8 0.06255 -0.07892 0.000001000.00000 55 D9 0.00528 0.05622 0.000001000.00000 56 D10 0.09888 -0.05281 0.000001000.00000 57 D11 -0.00382 -0.01976 0.000001000.00000 58 D12 0.11917 -0.00934 0.000001000.00000 59 D13 -0.16431 0.02041 0.000001000.00000 60 D14 0.01418 -0.00034 0.000001000.00000 61 D15 0.13718 0.01008 0.000001000.00000 62 D16 -0.14630 0.03983 0.000001000.00000 63 D17 0.00596 -0.01785 0.000001000.00000 64 D18 0.12896 -0.00743 0.000001000.00000 65 D19 -0.15452 0.02232 0.000001000.00000 66 D20 0.04234 -0.00375 0.000001000.00000 67 D21 -0.07187 0.02911 0.000001000.00000 68 D22 0.01934 0.05989 0.000001000.00000 69 D23 -0.09487 0.09275 0.000001000.00000 70 D24 0.27166 -0.09819 0.000001000.00000 71 D25 0.15745 -0.06533 0.000001000.00000 72 D26 -0.04845 -0.09875 0.000001000.00000 73 D27 -0.13108 0.04636 0.000001000.00000 74 D28 0.05546 -0.13144 0.000001000.00000 75 D29 -0.02717 0.01366 0.000001000.00000 76 D30 -0.00117 0.01157 0.000001000.00000 77 D31 0.01858 0.00720 0.000001000.00000 78 D32 0.00416 0.00466 0.000001000.00000 79 D33 0.00089 0.00412 0.000001000.00000 80 D34 0.00638 0.01022 0.000001000.00000 81 D35 -0.10919 -0.07015 0.000001000.00000 82 D36 -0.11247 -0.07069 0.000001000.00000 83 D37 -0.10698 -0.06459 0.000001000.00000 84 D38 0.09752 -0.02310 0.000001000.00000 85 D39 0.09424 -0.02364 0.000001000.00000 86 D40 0.09973 -0.01755 0.000001000.00000 87 D41 -0.09147 0.09404 0.000001000.00000 88 D42 0.01244 0.06135 0.000001000.00000 RFO step: Lambda0=1.421864345D-05 Lambda=-1.53147379D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01177994 RMS(Int)= 0.00008847 Iteration 2 RMS(Cart)= 0.00009187 RMS(Int)= 0.00002785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61023 -0.00128 0.00000 0.00108 0.00108 2.61131 R2 2.02909 -0.00008 0.00000 -0.00009 -0.00009 2.02899 R3 2.03025 -0.00027 0.00000 0.00036 0.00036 2.03061 R4 2.61371 -0.00033 0.00000 -0.00214 -0.00215 2.61157 R5 2.03586 -0.00102 0.00000 -0.00055 -0.00055 2.03531 R6 4.03258 0.00059 0.00000 -0.00530 -0.00530 4.02728 R7 2.03024 -0.00001 0.00000 -0.00036 -0.00036 2.02988 R8 2.02944 -0.00005 0.00000 -0.00010 -0.00010 2.02934 R9 2.61024 0.00111 0.00000 0.00079 0.00080 2.61104 R10 2.02922 0.00009 0.00000 -0.00064 -0.00064 2.02858 R11 2.02905 0.00035 0.00000 0.00038 0.00038 2.02943 R12 2.61005 -0.00136 0.00000 -0.00034 -0.00034 2.60971 R13 2.03575 -0.00061 0.00000 -0.00075 -0.00075 2.03500 R14 2.03002 -0.00002 0.00000 0.00023 0.00023 2.03025 R15 2.02936 0.00003 0.00000 0.00024 0.00024 2.02961 R16 4.04867 0.00204 0.00000 -0.00453 -0.00454 4.04413 A1 2.09195 0.00028 0.00000 -0.00153 -0.00155 2.09040 A2 2.07093 -0.00021 0.00000 0.00061 0.00057 2.07150 A3 2.01115 -0.00036 0.00000 -0.00544 -0.00545 2.00570 A4 2.11181 0.00078 0.00000 -0.00084 -0.00091 2.11090 A5 2.05669 -0.00043 0.00000 -0.00514 -0.00522 2.05147 A6 2.05680 -0.00049 0.00000 -0.00174 -0.00185 2.05495 A7 1.80196 0.00021 0.00000 0.00284 0.00281 1.80477 A8 2.06871 0.00001 0.00000 0.00553 0.00554 2.07424 A9 2.09130 -0.00003 0.00000 -0.00249 -0.00248 2.08882 A10 1.60418 -0.00048 0.00000 -0.00701 -0.00699 1.59719 A11 1.75920 0.00041 0.00000 -0.00015 -0.00015 1.75905 A12 2.00334 -0.00006 0.00000 -0.00089 -0.00091 2.00244 A13 1.79351 0.00051 0.00000 0.00481 0.00479 1.79829 A14 1.75549 0.00033 0.00000 -0.00015 -0.00018 1.75531 A15 1.60502 -0.00018 0.00000 -0.00667 -0.00667 1.59835 A16 2.08338 0.00009 0.00000 0.00723 0.00722 2.09060 A17 2.08117 -0.00034 0.00000 -0.00551 -0.00549 2.07567 A18 2.00526 -0.00010 0.00000 -0.00131 -0.00131 2.00395 A19 2.12420 0.00042 0.00000 -0.00469 -0.00474 2.11945 A20 2.04307 -0.00001 0.00000 0.00331 0.00331 2.04638 A21 2.04573 -0.00036 0.00000 0.00533 0.00533 2.05106 A22 2.08083 -0.00004 0.00000 -0.01045 -0.01051 2.07031 A23 2.08782 -0.00021 0.00000 -0.00083 -0.00089 2.08693 A24 2.00112 0.00018 0.00000 0.00170 0.00161 2.00274 A25 1.79478 0.00046 0.00000 0.00115 0.00113 1.79591 A26 1.76178 -0.00004 0.00000 -0.00323 -0.00320 1.75857 A27 1.58750 0.00009 0.00000 0.01552 0.01549 1.60299 A28 1.79463 -0.00001 0.00000 0.00593 0.00591 1.80054 A29 1.60549 -0.00064 0.00000 0.00578 0.00583 1.61132 A30 1.75339 0.00080 0.00000 0.00732 0.00733 1.76071 D1 3.08897 -0.00043 0.00000 -0.00153 -0.00153 3.08744 D2 0.31397 0.00008 0.00000 0.02237 0.02234 0.33631 D3 -0.56034 -0.00115 0.00000 -0.01679 -0.01679 -0.57713 D4 2.94784 -0.00064 0.00000 0.00710 0.00709 2.95492 D5 -1.15031 0.00093 0.00000 0.01189 0.01189 -1.13842 D6 0.58824 0.00048 0.00000 0.00709 0.00709 0.59534 D7 -3.08583 0.00029 0.00000 0.01126 0.01127 -3.07457 D8 1.62467 0.00043 0.00000 -0.01269 -0.01272 1.61196 D9 -2.91996 -0.00002 0.00000 -0.01749 -0.01751 -2.93747 D10 -0.31085 -0.00021 0.00000 -0.01333 -0.01333 -0.32419 D11 -0.00158 -0.00001 0.00000 -0.01559 -0.01558 -0.01715 D12 -2.15936 -0.00043 0.00000 -0.02522 -0.02522 -2.18458 D13 2.10315 -0.00033 0.00000 -0.02237 -0.02237 2.08078 D14 -2.09456 0.00009 0.00000 -0.01980 -0.01979 -2.11435 D15 2.03084 -0.00033 0.00000 -0.02944 -0.02943 2.00141 D16 0.01017 -0.00023 0.00000 -0.02658 -0.02659 -0.01642 D17 2.16964 0.00020 0.00000 -0.01727 -0.01727 2.15237 D18 0.01185 -0.00022 0.00000 -0.02690 -0.02691 -0.01506 D19 -2.00882 -0.00011 0.00000 -0.02405 -0.02406 -2.03288 D20 1.15167 -0.00083 0.00000 -0.00046 -0.00048 1.15119 D21 -1.58507 -0.00089 0.00000 -0.01263 -0.01264 -1.59771 D22 3.07312 -0.00004 0.00000 0.00586 0.00587 3.07900 D23 0.33638 -0.00009 0.00000 -0.00630 -0.00629 0.33009 D24 -0.58690 -0.00082 0.00000 0.00636 0.00635 -0.58055 D25 2.95954 -0.00088 0.00000 -0.00581 -0.00581 2.95373 D26 0.59577 0.00027 0.00000 0.02203 0.02199 0.61776 D27 -3.06554 0.00018 0.00000 0.00220 0.00222 -3.06333 D28 -2.95126 0.00041 0.00000 0.03377 0.03373 -2.91753 D29 -0.32939 0.00031 0.00000 0.01394 0.01396 -0.31543 D30 1.15497 -0.00084 0.00000 0.00239 0.00237 1.15734 D31 -1.62003 -0.00032 0.00000 0.02628 0.02625 -1.59379 D32 -0.01474 0.00028 0.00000 -0.01343 -0.01348 -0.02822 D33 -2.11943 0.00051 0.00000 -0.00525 -0.00527 -2.12471 D34 2.14748 0.00037 0.00000 -0.00920 -0.00922 2.13826 D35 -2.18492 -0.00019 0.00000 -0.01088 -0.01091 -2.19583 D36 1.99356 0.00003 0.00000 -0.00270 -0.00270 1.99086 D37 -0.02270 -0.00011 0.00000 -0.00665 -0.00665 -0.02935 D38 2.07471 0.00016 0.00000 -0.00841 -0.00842 2.06629 D39 -0.02999 0.00038 0.00000 -0.00023 -0.00021 -0.03020 D40 -2.04626 0.00024 0.00000 -0.00417 -0.00416 -2.05041 D41 -1.14393 0.00106 0.00000 0.01496 0.01497 -1.12896 D42 1.59223 0.00119 0.00000 0.02669 0.02671 1.61894 Item Value Threshold Converged? Maximum Force 0.002041 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.044267 0.001800 NO RMS Displacement 0.011776 0.001200 NO Predicted change in Energy=-7.038555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026804 -0.521443 0.166951 2 6 0 0.118124 0.342841 1.235367 3 6 0 1.217799 0.264501 2.068703 4 6 0 0.995242 -1.637993 3.002921 5 6 0 -0.183952 -2.114339 2.462833 6 6 0 -0.289669 -2.419404 1.120107 7 1 0 -0.912381 -0.476859 -0.438517 8 1 0 0.854803 -0.861499 -0.344706 9 1 0 -0.771873 0.809917 1.622350 10 1 0 2.165561 -0.019869 1.650717 11 1 0 1.279956 0.904645 2.928685 12 1 0 1.031644 -1.354740 4.037716 13 1 0 1.928417 -1.980062 2.596111 14 1 0 -1.093654 -1.898265 2.997077 15 1 0 0.563255 -2.838343 0.618848 16 1 0 -1.239454 -2.718561 0.717696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381848 0.000000 3 C 2.404871 1.381981 0.000000 4 C 3.214651 2.795940 2.131145 0.000000 5 C 2.798765 2.763269 2.789108 1.381700 0.000000 6 C 2.140061 2.794562 3.221125 2.409686 1.380998 7 H 1.073697 2.129726 3.372452 4.102529 3.410246 8 H 1.074552 2.118906 2.687784 3.439371 3.245134 9 H 2.108515 1.077038 2.110807 3.319779 3.098925 10 H 2.694364 2.120394 1.074165 2.411727 3.250622 11 H 3.371724 2.129038 1.073879 2.559606 3.387374 12 H 4.098478 3.401391 2.556093 1.073480 2.129535 13 H 3.442568 3.244173 2.412716 1.073928 2.120824 14 H 3.323164 3.097512 3.298825 2.105056 1.076876 15 H 2.433188 3.270805 3.486854 2.703933 2.117259 16 H 2.569274 3.388685 4.094139 3.373981 2.127129 6 7 8 9 10 6 C 0.000000 7 H 2.567208 0.000000 8 H 2.425400 1.810991 0.000000 9 H 3.303526 2.433661 3.051068 0.000000 10 H 3.473827 3.747994 2.531430 3.052518 0.000000 11 H 4.096826 4.248875 3.743675 2.434233 1.808929 12 H 3.375177 4.958484 4.413636 3.711120 2.960644 13 H 2.700281 4.420262 3.324490 4.002969 2.189146 14 H 2.107366 3.722439 4.004857 3.054123 3.995440 15 H 1.074361 2.978611 2.218411 4.012404 3.402342 16 H 1.074021 2.543429 2.993876 3.672491 4.443827 11 12 13 14 15 11 H 0.000000 12 H 2.529117 0.000000 13 H 2.975339 1.809269 0.000000 14 H 3.673555 2.428012 3.049652 0.000000 15 H 4.456340 3.756212 2.551447 3.047141 0.000000 16 H 4.935942 4.247403 3.756226 2.426875 1.809387 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 1.065976 -1.204161 0.193172 2 6 0 1.381716 -0.007932 -0.422335 3 6 0 1.069906 1.200606 0.171031 4 6 0 -1.061140 1.206100 0.190744 5 6 0 -1.381505 0.007919 -0.418211 6 6 0 -1.073952 -1.203456 0.169271 7 1 0 1.271701 -2.131687 -0.307025 8 1 0 1.088564 -1.253806 1.266339 9 1 0 1.526201 -0.019929 -1.489571 10 1 0 1.108356 1.277427 1.241756 11 1 0 1.268404 2.116943 -0.352553 12 1 0 -1.260399 2.131524 -0.315464 13 1 0 -1.080656 1.265461 1.262852 14 1 0 -1.527650 0.020626 -1.485049 15 1 0 -1.129455 -1.285409 1.239063 16 1 0 -1.271074 -2.115607 -0.362373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415669 3.7810434 2.3969598 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 229.1809118760 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) = -231.602615167 A.U. after 14 cycles Convg = 0.4437D-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 -0.000891008 0.000900349 0.000910260 2 6 0.001295092 -0.001646354 -0.001556585 3 6 -0.000672468 0.000722750 0.001467317 4 6 -0.000620295 0.000852835 0.000040756 5 6 0.000460749 0.000322200 0.000156025 6 6 -0.000791965 -0.001134205 0.000580538 7 1 -0.000118522 -0.000380105 -0.000050646 8 1 -0.000333356 0.000233053 -0.000323690 9 1 0.001033873 0.000975639 -0.000802327 10 1 0.000025374 0.000595028 -0.000314284 11 1 0.000109356 0.000140540 -0.000008794 12 1 -0.000009192 -0.000196568 0.000331709 13 1 0.000117521 -0.000959568 0.000379927 14 1 0.000216751 -0.001162543 0.000126690 15 1 0.000053377 0.000832171 -0.000846148 16 1 0.000124713 -0.000095221 -0.000090748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646354 RMS 0.000703321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001491283 RMS 0.000466762 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 24 25 26 28 29 30 31 33 34 35 36 Eigenvalues --- -0.20026 -0.00369 0.00845 0.01338 0.01477 Eigenvalues --- 0.02167 0.02359 0.02518 0.03398 0.03472 Eigenvalues --- 0.03726 0.04444 0.04805 0.05248 0.05718 Eigenvalues --- 0.05868 0.06099 0.06593 0.07150 0.08731 Eigenvalues --- 0.08872 0.10459 0.11310 0.12471 0.13220 Eigenvalues --- 0.13415 0.17453 0.27080 0.32049 0.32407 Eigenvalues --- 0.33043 0.34494 0.36332 0.38103 0.38198 Eigenvalues --- 0.38631 0.38708 0.40077 0.40632 0.42569 Eigenvalues --- 0.47290 0.631281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23483 -0.01738 0.02132 0.26252 -0.02508 R6 R7 R8 R9 R10 1 -0.49571 -0.00052 -0.00391 0.21491 0.02776 R11 R12 R13 R14 R15 1 -0.00460 -0.23751 0.02251 0.00120 0.00076 R16 A1 A2 A3 A4 1 0.52297 0.12890 -0.01031 -0.04963 0.03569 A5 A6 A7 A8 A9 1 -0.01731 -0.01811 0.01496 -0.05713 0.00963 A10 A11 A12 A13 A14 1 0.12460 -0.03794 -0.00311 0.14411 -0.00880 A15 A16 A17 A18 A19 1 0.00399 -0.05274 0.01558 -0.03416 -0.03882 A20 A21 A22 A23 A24 1 0.01201 0.01378 0.04574 -0.00392 0.02360 A25 A26 A27 A28 A29 1 -0.12247 -0.03865 0.01757 -0.03384 -0.15853 A30 D1 D2 D3 D4 1 0.06407 -0.05994 -0.05623 0.06922 0.07293 D5 D6 D7 D8 D9 1 -0.08553 0.05258 -0.05337 -0.08904 0.04907 D10 D11 D12 D13 D14 1 -0.05688 -0.01893 -0.01275 0.02242 0.00180 D15 D16 D17 D18 D19 1 0.00798 0.04315 -0.01833 -0.01215 0.02302 D20 D21 D22 D23 D24 1 -0.00593 0.02739 0.05932 0.09265 -0.10183 D25 D26 D27 D28 D29 1 -0.06851 -0.09559 0.04340 -0.12942 0.00957 D30 D31 D32 D33 D34 1 0.01415 0.01786 0.00416 0.00922 0.01307 D35 D36 D37 D38 D39 1 -0.07422 -0.06915 -0.06530 -0.02235 -0.01729 D40 D41 D42 1 -0.01343 0.09750 0.06367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04257 -0.23483 0.00037 -0.20026 2 R2 0.00184 -0.01738 -0.00069 -0.00369 3 R3 0.00173 0.02132 -0.00002 0.00845 4 R4 -0.04694 0.26252 0.00033 0.01338 5 R5 0.00001 -0.02508 -0.00023 0.01477 6 R6 0.32601 -0.49571 -0.00020 0.02167 7 R7 -0.00253 -0.00052 0.00032 0.02359 8 R8 -0.00295 -0.00391 0.00032 0.02518 9 R9 -0.03181 0.21491 -0.00040 0.03398 10 R10 -0.00279 0.02776 0.00012 0.03472 11 R11 -0.00274 -0.00460 0.00103 0.03726 12 R12 0.02618 -0.23751 -0.00044 0.04444 13 R13 -0.00001 0.02251 0.00014 0.04805 14 R14 0.00159 0.00120 -0.00005 0.05248 15 R15 0.00200 0.00076 0.00051 0.05718 16 R16 -0.37014 0.52297 -0.00006 0.05868 17 A1 0.02430 0.12890 0.00029 0.06099 18 A2 0.05395 -0.01031 0.00033 0.06593 19 A3 -0.22879 -0.04963 -0.00022 0.07150 20 A4 -0.03334 0.03569 0.00067 0.08731 21 A5 0.00244 -0.01731 -0.00074 0.08872 22 A6 0.02182 -0.01811 -0.00004 0.10459 23 A7 -0.04666 0.01496 0.00033 0.11310 24 A8 -0.00260 -0.05713 -0.00020 0.12471 25 A9 0.03089 0.00963 -0.00022 0.13220 26 A10 -0.02449 0.12460 -0.00057 0.13415 27 A11 -0.01464 -0.03794 0.00041 0.17453 28 A12 0.01507 -0.00311 -0.00001 0.27080 29 A13 -0.08908 0.14411 0.00042 0.32049 30 A14 0.06946 -0.00880 0.00038 0.32407 31 A15 -0.11801 0.00399 0.00146 0.33043 32 A16 -0.10580 -0.05274 0.00007 0.34494 33 A17 -0.10767 0.01558 0.00070 0.36332 34 A18 0.29261 -0.03416 -0.00013 0.38103 35 A19 0.01163 -0.03882 -0.00013 0.38198 36 A20 -0.01024 0.01201 -0.00006 0.38631 37 A21 0.03613 0.01378 0.00007 0.38708 38 A22 -0.00787 0.04574 -0.00013 0.40077 39 A23 -0.01226 -0.00392 0.00091 0.40632 40 A24 -0.01826 0.02360 -0.00073 0.42569 41 A25 0.12243 -0.12247 0.00102 0.47290 42 A26 0.09609 -0.03865 -0.00302 0.63128 43 A27 0.06433 0.01757 0.000001000.00000 44 A28 0.00241 -0.03384 0.000001000.00000 45 A29 0.03704 -0.15853 0.000001000.00000 46 A30 0.03550 0.06407 0.000001000.00000 47 D1 0.21578 -0.05994 0.000001000.00000 48 D2 0.23638 -0.05623 0.000001000.00000 49 D3 -0.16606 0.06922 0.000001000.00000 50 D4 -0.14545 0.07293 0.000001000.00000 51 D5 0.08669 -0.08553 0.000001000.00000 52 D6 0.02883 0.05258 0.000001000.00000 53 D7 0.12302 -0.05337 0.000001000.00000 54 D8 0.06184 -0.08904 0.000001000.00000 55 D9 0.00398 0.04907 0.000001000.00000 56 D10 0.09817 -0.05688 0.000001000.00000 57 D11 -0.00434 -0.01893 0.000001000.00000 58 D12 0.11743 -0.01275 0.000001000.00000 59 D13 -0.16465 0.02242 0.000001000.00000 60 D14 0.01339 0.00180 0.000001000.00000 61 D15 0.13516 0.00798 0.000001000.00000 62 D16 -0.14693 0.04315 0.000001000.00000 63 D17 0.00518 -0.01833 0.000001000.00000 64 D18 0.12695 -0.01215 0.000001000.00000 65 D19 -0.15514 0.02302 0.000001000.00000 66 D20 0.04292 -0.00593 0.000001000.00000 67 D21 -0.07118 0.02739 0.000001000.00000 68 D22 0.01828 0.05932 0.000001000.00000 69 D23 -0.09582 0.09265 0.000001000.00000 70 D24 0.27122 -0.10183 0.000001000.00000 71 D25 0.15712 -0.06851 0.000001000.00000 72 D26 -0.04791 -0.09559 0.000001000.00000 73 D27 -0.13070 0.04340 0.000001000.00000 74 D28 0.05651 -0.12942 0.000001000.00000 75 D29 -0.02628 0.00957 0.000001000.00000 76 D30 0.00009 0.01415 0.000001000.00000 77 D31 0.02069 0.01786 0.000001000.00000 78 D32 0.00327 0.00416 0.000001000.00000 79 D33 0.00016 0.00922 0.000001000.00000 80 D34 0.00540 0.01307 0.000001000.00000 81 D35 -0.10954 -0.07422 0.000001000.00000 82 D36 -0.11265 -0.06915 0.000001000.00000 83 D37 -0.10741 -0.06530 0.000001000.00000 84 D38 0.09832 -0.02235 0.000001000.00000 85 D39 0.09521 -0.01729 0.000001000.00000 86 D40 0.10045 -0.01343 0.000001000.00000 87 D41 -0.09069 0.09750 0.000001000.00000 88 D42 0.01373 0.06367 0.000001000.00000 RFO step: Lambda0=6.975876702D-07 Lambda=-3.81670903D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.055 Iteration 1 RMS(Cart)= 0.03795691 RMS(Int)= 0.00065503 Iteration 2 RMS(Cart)= 0.00078216 RMS(Int)= 0.00017244 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 -0.00061 0.00000 -0.00580 -0.00584 2.60547 R2 2.02899 0.00011 0.00000 -0.00100 -0.00100 2.02800 R3 2.03061 -0.00019 0.00000 -0.00044 -0.00044 2.03017 R4 2.61157 0.00031 0.00000 0.00179 0.00179 2.61335 R5 2.03531 -0.00072 0.00000 0.00197 0.00197 2.03727 R6 4.02728 0.00117 0.00000 0.02051 0.02055 4.04783 R7 2.02988 -0.00001 0.00000 0.00006 0.00006 2.02993 R8 2.02934 0.00008 0.00000 0.00089 0.00089 2.03023 R9 2.61104 0.00016 0.00000 -0.00041 -0.00039 2.61064 R10 2.02858 0.00027 0.00000 0.00051 0.00051 2.02910 R11 2.02943 0.00026 0.00000 0.00193 0.00193 2.03136 R12 2.60971 0.00060 0.00000 0.00610 0.00613 2.61584 R13 2.03500 -0.00035 0.00000 0.00188 0.00188 2.03688 R14 2.03025 0.00011 0.00000 -0.00096 -0.00096 2.02928 R15 2.02961 -0.00005 0.00000 -0.00004 -0.00004 2.02956 R16 4.04413 0.00056 0.00000 -0.04013 -0.04017 4.00396 A1 2.09040 0.00022 0.00000 0.00195 0.00191 2.09231 A2 2.07150 -0.00010 0.00000 0.00392 0.00400 2.07550 A3 2.00570 -0.00015 0.00000 -0.00234 -0.00236 2.00334 A4 2.11090 0.00149 0.00000 0.02073 0.02072 2.13162 A5 2.05147 -0.00050 0.00000 -0.00515 -0.00510 2.04637 A6 2.05495 -0.00093 0.00000 -0.01755 -0.01761 2.03734 A7 1.80477 -0.00032 0.00000 -0.01354 -0.01413 1.79064 A8 2.07424 -0.00026 0.00000 0.00403 0.00422 2.07846 A9 2.08882 0.00013 0.00000 -0.01172 -0.01167 2.07714 A10 1.59719 0.00009 0.00000 0.01851 0.01874 1.61593 A11 1.75905 0.00059 0.00000 0.01273 0.01283 1.77188 A12 2.00244 -0.00006 0.00000 -0.00007 -0.00034 2.00210 A13 1.79829 0.00024 0.00000 0.00598 0.00545 1.80374 A14 1.75531 0.00053 0.00000 0.00361 0.00374 1.75905 A15 1.59835 0.00003 0.00000 0.01098 0.01131 1.60965 A16 2.09060 -0.00018 0.00000 -0.00158 -0.00147 2.08912 A17 2.07567 -0.00020 0.00000 -0.01033 -0.01045 2.06522 A18 2.00395 -0.00003 0.00000 0.00171 0.00157 2.00552 A19 2.11945 0.00086 0.00000 -0.01179 -0.01224 2.10721 A20 2.04638 -0.00012 0.00000 0.01315 0.01327 2.05965 A21 2.05106 -0.00069 0.00000 0.00321 0.00345 2.05451 A22 2.07031 0.00066 0.00000 0.02027 0.02045 2.09076 A23 2.08693 -0.00020 0.00000 -0.00725 -0.00744 2.07949 A24 2.00274 -0.00010 0.00000 -0.00352 -0.00365 1.99909 A25 1.79591 0.00027 0.00000 -0.00717 -0.00749 1.78842 A26 1.75857 0.00006 0.00000 -0.00533 -0.00503 1.75354 A27 1.60299 -0.00034 0.00000 0.00589 0.00583 1.60882 A28 1.80054 -0.00005 0.00000 0.02354 0.02329 1.82383 A29 1.61132 -0.00110 0.00000 -0.05436 -0.05437 1.55695 A30 1.76071 0.00045 0.00000 0.01016 0.01041 1.77112 D1 3.08744 -0.00035 0.00000 0.01690 0.01669 3.10413 D2 0.33631 -0.00032 0.00000 0.02659 0.02652 0.36283 D3 -0.57713 -0.00043 0.00000 0.02362 0.02352 -0.55361 D4 2.95492 -0.00041 0.00000 0.03332 0.03335 2.98827 D5 -1.13842 0.00068 0.00000 0.02816 0.02819 -1.11023 D6 0.59534 0.00051 0.00000 0.04342 0.04338 0.63871 D7 -3.07457 0.00010 0.00000 0.02736 0.02748 -3.04709 D8 1.61196 0.00075 0.00000 0.02115 0.02106 1.63301 D9 -2.93747 0.00058 0.00000 0.03641 0.03624 -2.90123 D10 -0.32419 0.00017 0.00000 0.02035 0.02034 -0.30384 D11 -0.01715 -0.00013 0.00000 -0.06405 -0.06391 -0.08107 D12 -2.18458 -0.00025 0.00000 -0.06608 -0.06594 -2.25052 D13 2.08078 -0.00029 0.00000 -0.07068 -0.07058 2.01020 D14 -2.11435 0.00017 0.00000 -0.07135 -0.07122 -2.18557 D15 2.00141 0.00005 0.00000 -0.07338 -0.07325 1.92816 D16 -0.01642 0.00001 0.00000 -0.07798 -0.07788 -0.09430 D17 2.15237 0.00014 0.00000 -0.07695 -0.07702 2.07535 D18 -0.01506 0.00002 0.00000 -0.07898 -0.07905 -0.09411 D19 -2.03288 -0.00003 0.00000 -0.08358 -0.08368 -2.11657 D20 1.15119 -0.00078 0.00000 0.00601 0.00609 1.15729 D21 -1.59771 -0.00076 0.00000 -0.00791 -0.00777 -1.60549 D22 3.07900 -0.00003 0.00000 0.01393 0.01386 3.09285 D23 0.33009 -0.00001 0.00000 0.00002 -0.00001 0.33008 D24 -0.58055 -0.00089 0.00000 -0.00726 -0.00710 -0.58765 D25 2.95373 -0.00088 0.00000 -0.02117 -0.02097 2.93277 D26 0.61776 -0.00052 0.00000 -0.00616 -0.00609 0.61167 D27 -3.06333 0.00016 0.00000 0.01197 0.01219 -3.05114 D28 -2.91753 -0.00042 0.00000 0.00991 0.00987 -2.90766 D29 -0.31543 0.00027 0.00000 0.02805 0.02815 -0.28728 D30 1.15734 -0.00071 0.00000 0.02761 0.02725 1.18460 D31 -1.59379 -0.00068 0.00000 0.03731 0.03708 -1.55670 D32 -0.02822 0.00043 0.00000 -0.04236 -0.04260 -0.07082 D33 -2.12471 0.00008 0.00000 -0.05182 -0.05170 -2.17641 D34 2.13826 0.00038 0.00000 -0.03694 -0.03686 2.10141 D35 -2.19583 0.00006 0.00000 -0.03958 -0.03985 -2.23568 D36 1.99086 -0.00030 0.00000 -0.04904 -0.04895 1.94191 D37 -0.02935 0.00001 0.00000 -0.03415 -0.03410 -0.06346 D38 2.06629 0.00028 0.00000 -0.03783 -0.03810 2.02820 D39 -0.03020 -0.00008 0.00000 -0.04729 -0.04719 -0.07739 D40 -2.05041 0.00022 0.00000 -0.03241 -0.03235 -2.08276 D41 -1.12896 0.00059 0.00000 0.03758 0.03789 -1.09107 D42 1.61894 0.00070 0.00000 0.05365 0.05385 1.67279 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.127946 0.001800 NO RMS Displacement 0.037964 0.001200 NO Predicted change in Energy=-3.764337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001211 -0.542585 0.160347 2 6 0 0.129622 0.328453 1.221075 3 6 0 1.212079 0.283486 2.080581 4 6 0 1.006769 -1.645072 2.989838 5 6 0 -0.187901 -2.113401 2.478020 6 6 0 -0.315997 -2.400080 1.129862 7 1 0 -0.873195 -0.498034 -0.463632 8 1 0 0.885042 -0.901745 -0.329267 9 1 0 -0.771016 0.784850 1.598974 10 1 0 2.182914 0.047837 1.685812 11 1 0 1.221153 0.926579 2.941149 12 1 0 1.074701 -1.385331 4.029484 13 1 0 1.922666 -1.996254 2.550158 14 1 0 -1.088806 -1.919370 3.037060 15 1 0 0.518029 -2.806637 0.589243 16 1 0 -1.277835 -2.682168 0.744156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378756 0.000000 3 C 2.416974 1.382927 0.000000 4 C 3.199612 2.791544 2.142017 0.000000 5 C 2.806051 2.764667 2.804098 1.381494 0.000000 6 C 2.118806 2.766188 3.231163 2.404009 1.384242 7 H 1.073169 2.127665 3.381148 4.095903 3.425253 8 H 1.074319 2.118397 2.705383 3.403500 3.240398 9 H 2.103410 1.078079 2.101423 3.316556 3.084251 10 H 2.728744 2.123850 1.074195 2.439210 3.304437 11 H 3.374237 2.123170 1.074350 2.581032 3.382514 12 H 4.103416 3.423068 2.569444 1.073752 2.128682 13 H 3.394944 3.222690 2.433649 1.074948 2.115046 14 H 3.369552 3.136093 3.325883 2.113978 1.077870 15 H 2.362095 3.221624 3.500664 2.711264 2.132227 16 H 2.558988 3.357414 4.096438 3.367205 2.125497 6 7 8 9 10 6 C 0.000000 7 H 2.543123 0.000000 8 H 2.411754 1.808987 0.000000 9 H 3.251291 2.431168 3.050451 0.000000 10 H 3.542025 3.775962 2.578124 3.045724 0.000000 11 H 4.087818 4.243625 3.761830 2.406296 1.809156 12 H 3.372175 4.976915 4.389594 3.744828 2.962247 13 H 2.681777 4.375435 3.250492 3.986880 2.234531 14 H 2.113225 3.784380 4.032840 3.079268 4.049683 15 H 1.073851 2.893734 2.146386 3.947148 3.481713 16 H 1.073999 2.528424 3.000030 3.606633 4.507375 11 12 13 14 15 11 H 0.000000 12 H 2.559463 0.000000 13 H 3.031163 1.811264 0.000000 14 H 3.666680 2.439439 3.051548 0.000000 15 H 4.467969 3.763675 2.544584 3.059570 0.000000 16 H 4.908644 4.243771 3.738359 2.423840 1.806826 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 -1.032749 1.223631 0.209715 2 6 0 -1.370957 0.044897 -0.420499 3 6 0 -1.106157 -1.191227 0.140184 4 6 0 1.034165 -1.218758 0.220813 5 6 0 1.392267 -0.044004 -0.411832 6 6 0 1.084808 1.183643 0.148951 7 1 0 -1.224037 2.162409 -0.273809 8 1 0 -1.042117 1.259914 1.283381 9 1 0 -1.494543 0.075363 -1.491038 10 1 0 -1.196281 -1.312363 1.203715 11 1 0 -1.310758 -2.077390 -0.431728 12 1 0 1.240902 -2.161156 -0.250451 13 1 0 1.035194 -1.240152 1.295548 14 1 0 1.580875 -0.077465 -1.472545 15 1 0 1.102794 1.302293 1.216075 16 1 0 1.299714 2.079459 -0.403139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368256 3.7898890 2.3977265 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 229.2184365138 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) = -231.602234572 A.U. after 14 cycles Convg = 0.8138D-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 -0.000875023 -0.000665509 -0.000207474 2 6 0.000854804 0.003069354 0.003584838 3 6 -0.001777835 0.000633304 -0.001720821 4 6 -0.001613730 -0.001358385 0.001644625 5 6 0.002577334 -0.000443790 -0.002224831 6 6 -0.002283400 0.000090557 -0.000839916 7 1 -0.000562791 0.000009650 -0.000085188 8 1 0.000186265 0.001587313 -0.000749890 9 1 0.000758512 0.000633577 -0.001835504 10 1 0.000043906 -0.001483758 0.000455248 11 1 0.000514519 -0.000454136 0.000066869 12 1 0.000438188 0.000595341 0.000008625 13 1 0.000133328 0.001135321 0.000310568 14 1 0.001382424 -0.000494650 -0.000518884 15 1 0.000160941 -0.002225243 0.002527590 16 1 0.000062558 -0.000628945 -0.000415854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584838 RMS 0.001312080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002791469 RMS 0.000836697 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 34 35 36 37 Eigenvalues --- -0.19808 -0.00396 0.00880 0.01443 0.01555 Eigenvalues --- 0.02170 0.02378 0.02516 0.03420 0.03554 Eigenvalues --- 0.04343 0.04469 0.04827 0.05250 0.05750 Eigenvalues --- 0.05870 0.06106 0.06580 0.07147 0.08771 Eigenvalues --- 0.09060 0.10481 0.11340 0.12465 0.13249 Eigenvalues --- 0.13424 0.17417 0.27114 0.32065 0.32412 Eigenvalues --- 0.33075 0.34502 0.36364 0.38106 0.38198 Eigenvalues --- 0.38631 0.38709 0.40076 0.40650 0.42605 Eigenvalues --- 0.47242 0.631741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23305 -0.01725 0.02116 0.25984 -0.02554 R6 R7 R8 R9 R10 1 -0.49771 -0.00055 -0.00410 0.21444 0.02745 R11 R12 R13 R14 R15 1 -0.00455 -0.23809 0.02190 0.00103 0.00087 R16 A1 A2 A3 A4 1 0.52478 0.12910 -0.01294 -0.04853 0.03022 A5 A6 A7 A8 A9 1 -0.01595 -0.01490 0.01682 -0.05914 0.01071 A10 A11 A12 A13 A14 1 0.12563 -0.04135 -0.00410 0.14392 -0.00609 A15 A16 A17 A18 A19 1 0.00208 -0.05616 0.01531 -0.03352 -0.03373 A20 A21 A22 A23 A24 1 0.00964 0.01293 0.04370 -0.00610 0.02383 A25 A26 A27 A28 A29 1 -0.12146 -0.03972 0.01898 -0.03392 -0.15271 A30 D1 D2 D3 D4 1 0.06347 -0.06321 -0.05755 0.06674 0.07240 D5 D6 D7 D8 D9 1 -0.08897 0.05138 -0.05440 -0.09490 0.04546 D10 D11 D12 D13 D14 1 -0.06033 -0.01228 -0.00445 0.03032 0.01022 D15 D16 D17 D18 D19 1 0.01806 0.05283 -0.01060 -0.00276 0.03201 D20 D21 D22 D23 D24 1 -0.00818 0.02152 0.05866 0.08836 -0.10057 D25 D26 D27 D28 D29 1 -0.07086 -0.09232 0.04467 -0.12260 0.01440 D30 D31 D32 D33 D34 1 0.01255 0.01821 0.00730 0.01106 0.01486 D35 D36 D37 D38 D39 1 -0.07261 -0.06884 -0.06504 -0.02188 -0.01812 D40 D41 D42 1 -0.01432 0.09705 0.06677 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04248 -0.23305 -0.00107 -0.19808 2 R2 0.00181 -0.01725 -0.00064 -0.00396 3 R3 0.00173 0.02116 -0.00102 0.00880 4 R4 -0.04580 0.25984 0.00045 0.01443 5 R5 0.00009 -0.02554 0.00064 0.01555 6 R6 0.32751 -0.49771 0.00012 0.02170 7 R7 -0.00250 -0.00055 -0.00070 0.02378 8 R8 -0.00288 -0.00410 -0.00066 0.02516 9 R9 -0.03140 0.21444 -0.00019 0.03420 10 R10 -0.00274 0.02745 0.00048 0.03554 11 R11 -0.00263 -0.00455 -0.00325 0.04343 12 R12 0.02634 -0.23809 -0.00293 0.04469 13 R13 0.00008 0.02190 0.00040 0.04827 14 R14 0.00156 0.00103 0.00088 0.05250 15 R15 0.00201 0.00087 -0.00176 0.05750 16 R16 -0.37132 0.52478 0.00089 0.05870 17 A1 0.02666 0.12910 -0.00146 0.06106 18 A2 0.05503 -0.01294 -0.00104 0.06580 19 A3 -0.23041 -0.04853 -0.00002 0.07147 20 A4 -0.03025 0.03022 0.00046 0.08771 21 A5 0.00122 -0.01595 -0.00325 0.09060 22 A6 0.02001 -0.01490 -0.00056 0.10481 23 A7 -0.04929 0.01682 -0.00070 0.11340 24 A8 -0.00135 -0.05914 0.00014 0.12465 25 A9 0.03041 0.01071 0.00087 0.13249 26 A10 -0.02244 0.12563 0.00202 0.13424 27 A11 -0.01376 -0.04135 -0.00041 0.17417 28 A12 0.01559 -0.00410 0.00068 0.27114 29 A13 -0.08899 0.14392 -0.00048 0.32065 30 A14 0.07006 -0.00609 -0.00026 0.32412 31 A15 -0.11502 0.00208 -0.00008 0.33075 32 A16 -0.10380 -0.05616 -0.00017 0.34502 33 A17 -0.10649 0.01531 -0.00045 0.36364 34 A18 0.29032 -0.03352 0.00058 0.38106 35 A19 0.00960 -0.03373 0.00022 0.38198 36 A20 -0.00854 0.00964 -0.00001 0.38631 37 A21 0.03542 0.01293 -0.00020 0.38709 38 A22 -0.00688 0.04370 0.00027 0.40076 39 A23 -0.01270 -0.00610 0.00034 0.40650 40 A24 -0.01689 0.02383 0.00101 0.42605 41 A25 0.12115 -0.12146 0.00076 0.47242 42 A26 0.09725 -0.03972 -0.00319 0.63174 43 A27 0.06601 0.01898 0.000001000.00000 44 A28 0.00258 -0.03392 0.000001000.00000 45 A29 0.03539 -0.15271 0.000001000.00000 46 A30 0.03598 0.06347 0.000001000.00000 47 D1 0.21829 -0.06321 0.000001000.00000 48 D2 0.23881 -0.05755 0.000001000.00000 49 D3 -0.16570 0.06674 0.000001000.00000 50 D4 -0.14518 0.07240 0.000001000.00000 51 D5 0.08647 -0.08897 0.000001000.00000 52 D6 0.02948 0.05138 0.000001000.00000 53 D7 0.12314 -0.05440 0.000001000.00000 54 D8 0.06209 -0.09490 0.000001000.00000 55 D9 0.00510 0.04546 0.000001000.00000 56 D10 0.09875 -0.06033 0.000001000.00000 57 D11 -0.00565 -0.01228 0.000001000.00000 58 D12 0.11425 -0.00445 0.000001000.00000 59 D13 -0.16689 0.03032 0.000001000.00000 60 D14 0.01127 0.01022 0.000001000.00000 61 D15 0.13117 0.01806 0.000001000.00000 62 D16 -0.14996 0.05283 0.000001000.00000 63 D17 0.00281 -0.01060 0.000001000.00000 64 D18 0.12271 -0.00276 0.000001000.00000 65 D19 -0.15842 0.03201 0.000001000.00000 66 D20 0.04412 -0.00818 0.000001000.00000 67 D21 -0.07058 0.02152 0.000001000.00000 68 D22 0.01992 0.05866 0.000001000.00000 69 D23 -0.09478 0.08836 0.000001000.00000 70 D24 0.26855 -0.10057 0.000001000.00000 71 D25 0.15385 -0.07086 0.000001000.00000 72 D26 -0.04860 -0.09232 0.000001000.00000 73 D27 -0.13080 0.04467 0.000001000.00000 74 D28 0.05656 -0.12260 0.000001000.00000 75 D29 -0.02564 0.01440 0.000001000.00000 76 D30 0.00245 0.01255 0.000001000.00000 77 D31 0.02297 0.01821 0.000001000.00000 78 D32 0.00061 0.00730 0.000001000.00000 79 D33 -0.00292 0.01106 0.000001000.00000 80 D34 0.00383 0.01486 0.000001000.00000 81 D35 -0.11164 -0.07261 0.000001000.00000 82 D36 -0.11517 -0.06884 0.000001000.00000 83 D37 -0.10843 -0.06504 0.000001000.00000 84 D38 0.09711 -0.02188 0.000001000.00000 85 D39 0.09357 -0.01812 0.000001000.00000 86 D40 0.10032 -0.01432 0.000001000.00000 87 D41 -0.09036 0.09705 0.000001000.00000 88 D42 0.01481 0.06677 0.000001000.00000 RFO step: Lambda0=5.816571052D-06 Lambda=-4.08325136D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.059 Iteration 1 RMS(Cart)= 0.03747110 RMS(Int)= 0.00063355 Iteration 2 RMS(Cart)= 0.00077168 RMS(Int)= 0.00017035 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60547 0.00173 0.00000 -0.00037 -0.00034 2.60513 R2 2.02800 0.00051 0.00000 0.00166 0.00166 2.02966 R3 2.03017 -0.00004 0.00000 0.00073 0.00073 2.03090 R4 2.61335 -0.00118 0.00000 0.00222 0.00221 2.61556 R5 2.03727 -0.00101 0.00000 -0.00124 -0.00124 2.03603 R6 4.04783 0.00027 0.00000 -0.01835 -0.01845 4.02937 R7 2.02993 0.00020 0.00000 -0.00077 -0.00077 2.02916 R8 2.03023 -0.00021 0.00000 0.00025 0.00025 2.03048 R9 2.61064 -0.00044 0.00000 -0.00311 -0.00315 2.60750 R10 2.02910 0.00018 0.00000 -0.00034 -0.00034 2.02876 R11 2.03136 -0.00038 0.00000 -0.00024 -0.00024 2.03112 R12 2.61584 -0.00052 0.00000 0.00088 0.00089 2.61672 R13 2.03688 -0.00151 0.00000 -0.00191 -0.00191 2.03497 R14 2.02928 -0.00031 0.00000 0.00037 0.00037 2.02965 R15 2.02956 0.00026 0.00000 0.00005 0.00005 2.02961 R16 4.00396 0.00279 0.00000 0.03885 0.03895 4.04291 A1 2.09231 -0.00013 0.00000 -0.00224 -0.00212 2.09019 A2 2.07550 -0.00053 0.00000 0.00301 0.00296 2.07846 A3 2.00334 0.00007 0.00000 -0.00470 -0.00474 1.99860 A4 2.13162 -0.00072 0.00000 0.00091 0.00043 2.13205 A5 2.04637 -0.00028 0.00000 -0.00473 -0.00455 2.04182 A6 2.03734 0.00093 0.00000 0.00289 0.00313 2.04047 A7 1.79064 0.00091 0.00000 0.01878 0.01820 1.80883 A8 2.07846 0.00084 0.00000 0.02142 0.02155 2.10002 A9 2.07714 -0.00044 0.00000 -0.01413 -0.01405 2.06309 A10 1.61593 -0.00168 0.00000 -0.03293 -0.03285 1.58307 A11 1.77188 -0.00012 0.00000 0.00450 0.00491 1.77679 A12 2.00210 0.00004 0.00000 -0.00244 -0.00255 1.99955 A13 1.80374 -0.00011 0.00000 -0.00888 -0.00944 1.79430 A14 1.75905 -0.00059 0.00000 -0.01240 -0.01192 1.74713 A15 1.60965 -0.00034 0.00000 0.00633 0.00630 1.61595 A16 2.08912 0.00099 0.00000 0.02318 0.02318 2.11230 A17 2.06522 -0.00020 0.00000 -0.01677 -0.01670 2.04852 A18 2.00552 -0.00030 0.00000 0.00060 0.00057 2.00608 A19 2.10721 0.00159 0.00000 0.00483 0.00474 2.11195 A20 2.05965 -0.00117 0.00000 -0.00259 -0.00255 2.05710 A21 2.05451 -0.00035 0.00000 0.00057 0.00054 2.05505 A22 2.09076 -0.00174 0.00000 -0.01591 -0.01579 2.07497 A23 2.07949 0.00090 0.00000 0.00776 0.00780 2.08729 A24 1.99909 0.00002 0.00000 0.00134 0.00117 2.00026 A25 1.78842 0.00076 0.00000 -0.00032 -0.00074 1.78768 A26 1.75354 0.00021 0.00000 -0.00090 -0.00076 1.75278 A27 1.60882 0.00019 0.00000 0.00954 0.00968 1.61850 A28 1.82383 -0.00125 0.00000 -0.01162 -0.01208 1.81175 A29 1.55695 0.00233 0.00000 0.01757 0.01768 1.57463 A30 1.77112 0.00058 0.00000 0.00770 0.00790 1.77902 D1 3.10413 -0.00022 0.00000 -0.00419 -0.00429 3.09984 D2 0.36283 -0.00026 0.00000 -0.00217 -0.00217 0.36065 D3 -0.55361 -0.00147 0.00000 -0.01394 -0.01391 -0.56752 D4 2.98827 -0.00150 0.00000 -0.01192 -0.01180 2.97647 D5 -1.11023 0.00075 0.00000 0.04407 0.04424 -1.06599 D6 0.63871 -0.00043 0.00000 0.02326 0.02329 0.66200 D7 -3.04709 0.00047 0.00000 0.03215 0.03240 -3.01469 D8 1.63301 0.00052 0.00000 0.04042 0.04048 1.67349 D9 -2.90123 -0.00065 0.00000 0.01961 0.01953 -2.88170 D10 -0.30384 0.00024 0.00000 0.02851 0.02863 -0.27521 D11 -0.08107 0.00116 0.00000 -0.05918 -0.05932 -0.14039 D12 -2.25052 0.00036 0.00000 -0.07602 -0.07620 -2.32673 D13 2.01020 0.00083 0.00000 -0.07641 -0.07658 1.93362 D14 -2.18557 0.00060 0.00000 -0.07552 -0.07543 -2.26099 D15 1.92816 -0.00020 0.00000 -0.09236 -0.09231 1.83585 D16 -0.09430 0.00027 0.00000 -0.09275 -0.09269 -0.18698 D17 2.07535 0.00099 0.00000 -0.06549 -0.06548 2.00987 D18 -0.09411 0.00019 0.00000 -0.08234 -0.08236 -0.17647 D19 -2.11657 0.00066 0.00000 -0.08273 -0.08274 -2.19930 D20 1.15729 0.00025 0.00000 0.04141 0.04116 1.19844 D21 -1.60549 0.00013 0.00000 0.03307 0.03299 -1.57250 D22 3.09285 -0.00009 0.00000 0.03069 0.03038 3.12324 D23 0.33008 -0.00022 0.00000 0.02236 0.02221 0.35230 D24 -0.58765 0.00079 0.00000 0.04476 0.04466 -0.54299 D25 2.93277 0.00067 0.00000 0.03643 0.03649 2.96926 D26 0.61167 0.00158 0.00000 0.02104 0.02105 0.63273 D27 -3.05114 -0.00017 0.00000 0.00705 0.00721 -3.04392 D28 -2.90766 0.00153 0.00000 0.02868 0.02856 -2.87910 D29 -0.28728 -0.00022 0.00000 0.01469 0.01472 -0.27256 D30 1.18460 -0.00095 0.00000 -0.00186 -0.00191 1.18269 D31 -1.55670 -0.00099 0.00000 0.00016 0.00021 -1.55649 D32 -0.07082 -0.00043 0.00000 -0.04516 -0.04505 -0.11587 D33 -2.17641 0.00088 0.00000 -0.03213 -0.03201 -2.20842 D34 2.10141 0.00030 0.00000 -0.03793 -0.03794 2.06347 D35 -2.23568 -0.00066 0.00000 -0.04224 -0.04217 -2.27785 D36 1.94191 0.00065 0.00000 -0.02921 -0.02913 1.91278 D37 -0.06346 0.00008 0.00000 -0.03501 -0.03506 -0.09851 D38 2.02820 -0.00080 0.00000 -0.03943 -0.03938 1.98882 D39 -0.07739 0.00051 0.00000 -0.02640 -0.02634 -0.10373 D40 -2.08276 -0.00006 0.00000 -0.03220 -0.03226 -2.11503 D41 -1.09107 0.00013 0.00000 0.01241 0.01245 -1.07861 D42 1.67279 0.00008 0.00000 0.02005 0.01996 1.69275 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.132139 0.001800 NO RMS Displacement 0.037510 0.001200 NO Predicted change in Energy=-4.165102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018927 -0.542297 0.153235 2 6 0 0.129266 0.335925 1.210131 3 6 0 1.188304 0.288340 2.100016 4 6 0 1.026426 -1.651186 2.970957 5 6 0 -0.180875 -2.106285 2.481840 6 6 0 -0.338949 -2.406830 1.139414 7 1 0 -0.838880 -0.495568 -0.491407 8 1 0 0.912977 -0.905345 -0.319902 9 1 0 -0.779188 0.799410 1.557594 10 1 0 2.179067 0.063912 1.752108 11 1 0 1.152142 0.922221 2.966849 12 1 0 1.144626 -1.402170 4.008538 13 1 0 1.919400 -1.997940 2.483510 14 1 0 -1.067352 -1.898476 3.056819 15 1 0 0.481481 -2.850641 0.606968 16 1 0 -1.310356 -2.672542 0.766188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378578 0.000000 3 C 2.418131 1.384095 0.000000 4 C 3.191276 2.802500 2.132253 0.000000 5 C 2.812184 2.770888 2.784721 1.379828 0.000000 6 C 2.139417 2.783331 3.243332 2.406200 1.384711 7 H 1.074049 2.126951 3.382228 4.099120 3.444936 8 H 1.074704 2.120366 2.712323 3.376226 3.238600 9 H 2.099854 1.077422 2.103911 3.356077 3.107294 10 H 2.755011 2.137618 1.073787 2.399111 3.288098 11 H 3.368295 2.115674 1.074482 2.576479 3.344252 12 H 4.107303 3.447174 2.549939 1.073571 2.140919 13 H 3.340789 3.205152 2.430771 1.074824 2.103068 14 H 3.383788 3.136032 3.284147 2.110078 1.076860 15 H 2.397558 3.262217 3.547111 2.706308 2.123188 16 H 2.584695 3.364591 4.097466 3.371161 2.130690 6 7 8 9 10 6 C 0.000000 7 H 2.561724 0.000000 8 H 2.439545 1.807300 0.000000 9 H 3.263229 2.424652 3.048705 0.000000 10 H 3.580554 3.801892 2.614511 3.054515 0.000000 11 H 4.079885 4.234836 3.768280 2.393976 1.807447 12 H 3.382634 5.000573 4.363014 3.815120 2.882870 13 H 2.659686 4.326126 3.172660 3.995606 2.203092 14 H 2.113158 3.822337 4.038596 3.099888 4.011542 15 H 1.074045 2.914816 2.197602 3.976915 3.561989 16 H 1.074026 2.557939 3.040688 3.600405 4.542719 11 12 13 14 15 11 H 0.000000 12 H 2.547149 0.000000 13 H 3.057719 1.811334 0.000000 14 H 3.590345 2.458645 3.042904 0.000000 15 H 4.500369 3.756130 2.513189 3.050782 0.000000 16 H 4.881509 4.260706 3.719624 2.430066 1.807691 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 -1.022976 1.229912 0.235997 2 6 0 -1.383514 0.066355 -0.409466 3 6 0 -1.110352 -1.183761 0.118088 4 6 0 1.017973 -1.223400 0.241229 5 6 0 1.384081 -0.068371 -0.418920 6 6 0 1.112669 1.177885 0.120157 7 1 0 -1.219672 2.179084 -0.226566 8 1 0 -1.015531 1.250558 1.310477 9 1 0 -1.531872 0.124155 -1.475059 10 1 0 -1.187913 -1.354761 1.175331 11 1 0 -1.311424 -2.046560 -0.489909 12 1 0 1.213272 -2.189523 -0.184237 13 1 0 1.004935 -1.195553 1.315613 14 1 0 1.557689 -0.128614 -1.479985 15 1 0 1.177686 1.308250 1.184277 16 1 0 1.325548 2.061250 -0.452451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342513 3.7766286 2.3928277 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 229.0589633259 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) = -231.602030569 A.U. after 13 cycles Convg = 0.5261D-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 -0.001024094 0.000979831 -0.001519587 2 6 0.000893711 -0.000306635 0.001392708 3 6 -0.001096470 0.000286058 0.001427100 4 6 0.000573068 0.000307594 -0.001239514 5 6 -0.002171646 -0.001825090 -0.002016129 6 6 0.000899753 0.000043083 0.001906337 7 1 -0.000368926 -0.000418634 0.000454697 8 1 0.000106059 0.000102416 0.000432534 9 1 0.000763015 0.000710113 -0.000901337 10 1 -0.000623821 -0.000048528 -0.001672646 11 1 0.001552199 0.000012807 0.000118388 12 1 -0.001268368 -0.000047583 0.000009618 13 1 0.001207055 0.000712303 0.001387554 14 1 0.000469947 -0.000303272 -0.000120601 15 1 0.000083830 -0.000190609 0.000198362 16 1 0.000004689 -0.000013857 0.000142515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171646 RMS 0.000948219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002118336 RMS 0.000497071 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 38 Eigenvalues --- -0.19786 -0.00036 0.00957 0.01469 0.01576 Eigenvalues --- 0.02179 0.02398 0.02507 0.03439 0.03546 Eigenvalues --- 0.04398 0.04715 0.04814 0.05230 0.05775 Eigenvalues --- 0.05874 0.06133 0.06612 0.07151 0.08774 Eigenvalues --- 0.09195 0.10490 0.11327 0.12494 0.13259 Eigenvalues --- 0.13510 0.17408 0.27149 0.32077 0.32416 Eigenvalues --- 0.33107 0.34508 0.36385 0.38112 0.38197 Eigenvalues --- 0.38631 0.38709 0.40075 0.40663 0.42585 Eigenvalues --- 0.47182 0.632611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23339 -0.01698 0.02117 0.25974 -0.02573 R6 R7 R8 R9 R10 1 -0.49930 -0.00060 -0.00409 0.21353 0.02741 R11 R12 R13 R14 R15 1 -0.00479 -0.23665 0.02159 0.00101 0.00092 R16 A1 A2 A3 A4 1 0.52860 0.12967 -0.01234 -0.04875 0.02735 A5 A6 A7 A8 A9 1 -0.01530 -0.01317 0.01925 -0.05654 0.00942 A10 A11 A12 A13 A14 1 0.12098 -0.04139 -0.00410 0.14222 -0.01023 A15 A16 A17 A18 A19 1 0.00463 -0.05199 0.01464 -0.03339 -0.03091 A20 A21 A22 A23 A24 1 0.00823 0.01236 0.04253 -0.00554 0.02490 A25 A26 A27 A28 A29 1 -0.12194 -0.03997 0.02076 -0.03346 -0.15397 A30 D1 D2 D3 D4 1 0.06504 -0.06358 -0.05693 0.06553 0.07218 D5 D6 D7 D8 D9 1 -0.08376 0.05526 -0.05029 -0.09088 0.04814 D10 D11 D12 D13 D14 1 -0.05741 -0.02041 -0.01333 0.02127 0.00002 D15 D16 D17 D18 D19 1 0.00710 0.04170 -0.01978 -0.01270 0.02190 D20 D21 D22 D23 D24 1 -0.00364 0.02457 0.06250 0.09070 -0.09402 D25 D26 D27 D28 D29 1 -0.06582 -0.08844 0.04554 -0.11745 0.01653 D30 D31 D32 D33 D34 1 0.01240 0.01905 0.00284 0.00746 0.01136 D35 D36 D37 D38 D39 1 -0.07772 -0.07310 -0.06919 -0.02676 -0.02213 D40 D41 D42 1 -0.01823 0.10037 0.07137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00976 -0.23339 0.00118 -0.19786 2 R2 0.00209 -0.01698 0.00176 -0.00036 3 R3 0.00201 0.02117 -0.00050 0.00957 4 R4 -0.05041 0.25974 -0.00028 0.01469 5 R5 0.00000 -0.02573 0.00132 0.01576 6 R6 0.33482 -0.49930 -0.00031 0.02179 7 R7 -0.00186 -0.00060 0.00047 0.02398 8 R8 -0.00224 -0.00409 -0.00034 0.02507 9 R9 -0.00904 0.21353 0.00090 0.03439 10 R10 -0.00209 0.02741 0.00017 0.03546 11 R11 -0.00201 -0.00479 -0.00015 0.04398 12 R12 0.04973 -0.23665 -0.00055 0.04715 13 R13 0.00000 0.02159 0.00027 0.04814 14 R14 0.00186 0.00101 -0.00024 0.05230 15 R15 0.00224 0.00092 -0.00024 0.05775 16 R16 -0.33489 0.52860 0.00024 0.05874 17 A1 0.03578 0.12967 -0.00007 0.06133 18 A2 0.06911 -0.01234 0.00015 0.06612 19 A3 -0.26256 -0.04875 -0.00028 0.07151 20 A4 -0.00917 0.02735 -0.00035 0.08774 21 A5 -0.00498 -0.01530 0.00007 0.09195 22 A6 0.01004 -0.01317 -0.00003 0.10490 23 A7 -0.03774 0.01925 0.00011 0.11327 24 A8 0.01203 -0.05654 -0.00116 0.12494 25 A9 0.01124 0.00942 0.00131 0.13259 26 A10 -0.01688 0.12098 0.00072 0.13510 27 A11 -0.01802 -0.04139 -0.00145 0.17408 28 A12 0.01483 -0.00410 -0.00059 0.27149 29 A13 -0.08911 0.14222 0.00048 0.32077 30 A14 -0.11947 -0.01023 -0.00026 0.32416 31 A15 -0.09155 0.00463 -0.00041 0.33107 32 A16 -0.03489 -0.05199 0.00014 0.34508 33 A17 -0.06745 0.01464 -0.00152 0.36385 34 A18 0.26215 -0.03339 -0.00019 0.38112 35 A19 0.00905 -0.03091 0.00018 0.38197 36 A20 0.00520 0.00823 -0.00005 0.38631 37 A21 -0.01044 0.01236 -0.00013 0.38709 38 A22 -0.01606 0.04253 0.00001 0.40075 39 A23 -0.01456 -0.00554 -0.00033 0.40663 40 A24 -0.01183 0.02490 0.00056 0.42585 41 A25 0.08865 -0.12194 0.00016 0.47182 42 A26 0.12120 -0.03997 -0.00193 0.63261 43 A27 0.08847 0.02076 0.000001000.00000 44 A28 0.03616 -0.03346 0.000001000.00000 45 A29 0.02345 -0.15397 0.000001000.00000 46 A30 0.02201 0.06504 0.000001000.00000 47 D1 0.24171 -0.06358 0.000001000.00000 48 D2 0.25086 -0.05693 0.000001000.00000 49 D3 -0.16583 0.06553 0.000001000.00000 50 D4 -0.15668 0.07218 0.000001000.00000 51 D5 0.05104 -0.08376 0.000001000.00000 52 D6 0.01094 0.05526 0.000001000.00000 53 D7 0.09329 -0.05029 0.000001000.00000 54 D8 0.03866 -0.09088 0.000001000.00000 55 D9 -0.00144 0.04814 0.000001000.00000 56 D10 0.08091 -0.05741 0.000001000.00000 57 D11 0.00573 -0.02041 0.000001000.00000 58 D12 0.12596 -0.01333 0.000001000.00000 59 D13 -0.10623 0.02127 0.000001000.00000 60 D14 0.00429 0.00002 0.000001000.00000 61 D15 0.12452 0.00710 0.000001000.00000 62 D16 -0.10768 0.04170 0.000001000.00000 63 D17 -0.00493 -0.01978 0.000001000.00000 64 D18 0.11530 -0.01270 0.000001000.00000 65 D19 -0.11690 0.02190 0.000001000.00000 66 D20 -0.01365 -0.00364 0.000001000.00000 67 D21 -0.02291 0.02457 0.000001000.00000 68 D22 -0.24454 0.06250 0.000001000.00000 69 D23 -0.25380 0.09070 0.000001000.00000 70 D24 0.16540 -0.09402 0.000001000.00000 71 D25 0.15614 -0.06582 0.000001000.00000 72 D26 -0.00755 -0.08844 0.000001000.00000 73 D27 -0.09781 0.04554 0.000001000.00000 74 D28 0.00490 -0.11745 0.000001000.00000 75 D29 -0.08537 0.01653 0.000001000.00000 76 D30 0.01553 0.01240 0.000001000.00000 77 D31 0.02468 0.01905 0.000001000.00000 78 D32 -0.00778 0.00284 0.000001000.00000 79 D33 -0.00304 0.00746 0.000001000.00000 80 D34 0.00131 0.01136 0.000001000.00000 81 D35 -0.12663 -0.07772 0.000001000.00000 82 D36 -0.12190 -0.07310 0.000001000.00000 83 D37 -0.11755 -0.06919 0.000001000.00000 84 D38 0.10575 -0.02676 0.000001000.00000 85 D39 0.11049 -0.02213 0.000001000.00000 86 D40 0.11484 -0.01823 0.000001000.00000 87 D41 -0.05157 0.10037 0.000001000.00000 88 D42 -0.03912 0.07137 0.000001000.00000 RFO step: Lambda0=7.034429613D-06 Lambda=-2.05845596D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.03780851 RMS(Int)= 0.00058878 Iteration 2 RMS(Cart)= 0.00075766 RMS(Int)= 0.00017404 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60513 0.00049 0.00000 0.00193 0.00193 2.60706 R2 2.02966 0.00000 0.00000 0.00063 0.00063 2.03029 R3 2.03090 -0.00014 0.00000 0.00012 0.00012 2.03102 R4 2.61556 -0.00040 0.00000 0.00039 0.00035 2.61591 R5 2.03603 -0.00063 0.00000 -0.00091 -0.00091 2.03512 R6 4.02937 0.00034 0.00000 -0.00866 -0.00866 4.02071 R7 2.02916 -0.00002 0.00000 0.00006 0.00006 2.02923 R8 2.03048 0.00005 0.00000 -0.00072 -0.00072 2.02976 R9 2.60750 0.00115 0.00000 -0.00161 -0.00156 2.60593 R10 2.02876 -0.00014 0.00000 -0.00009 -0.00009 2.02867 R11 2.03112 0.00014 0.00000 -0.00131 -0.00131 2.02981 R12 2.61672 -0.00212 0.00000 -0.00181 -0.00181 2.61492 R13 2.03497 -0.00051 0.00000 0.00048 0.00048 2.03545 R14 2.02965 0.00004 0.00000 0.00054 0.00054 2.03019 R15 2.02961 -0.00005 0.00000 -0.00027 -0.00027 2.02934 R16 4.04291 0.00097 0.00000 0.02092 0.02092 4.06384 A1 2.09019 0.00038 0.00000 -0.00309 -0.00309 2.08710 A2 2.07846 -0.00053 0.00000 0.00130 0.00139 2.07985 A3 1.99860 0.00028 0.00000 0.00043 0.00040 1.99900 A4 2.13205 0.00004 0.00000 -0.01027 -0.01045 2.12161 A5 2.04182 -0.00011 0.00000 0.00372 0.00383 2.04565 A6 2.04047 0.00012 0.00000 0.00757 0.00759 2.04806 A7 1.80883 -0.00036 0.00000 0.00624 0.00551 1.81434 A8 2.10002 -0.00054 0.00000 -0.00417 -0.00409 2.09593 A9 2.06309 0.00038 0.00000 0.00833 0.00844 2.07153 A10 1.58307 0.00022 0.00000 -0.00458 -0.00431 1.57877 A11 1.77679 0.00043 0.00000 -0.01417 -0.01390 1.76289 A12 1.99955 0.00001 0.00000 0.00158 0.00145 2.00100 A13 1.79430 0.00083 0.00000 -0.00148 -0.00208 1.79222 A14 1.74713 -0.00012 0.00000 0.00154 0.00179 1.74892 A15 1.61595 -0.00054 0.00000 -0.00925 -0.00904 1.60691 A16 2.11230 -0.00043 0.00000 -0.00475 -0.00463 2.10768 A17 2.04852 0.00049 0.00000 0.00982 0.00982 2.05834 A18 2.00608 -0.00016 0.00000 -0.00037 -0.00043 2.00565 A19 2.11195 -0.00040 0.00000 0.01016 0.00976 2.12170 A20 2.05710 0.00004 0.00000 -0.00619 -0.00604 2.05106 A21 2.05505 0.00030 0.00000 -0.00623 -0.00604 2.04901 A22 2.07497 0.00017 0.00000 -0.00807 -0.00804 2.06693 A23 2.08729 -0.00037 0.00000 0.00750 0.00753 2.09482 A24 2.00026 0.00009 0.00000 0.00137 0.00139 2.00165 A25 1.78768 0.00034 0.00000 0.00313 0.00271 1.79040 A26 1.75278 -0.00030 0.00000 0.00415 0.00449 1.75728 A27 1.61850 -0.00036 0.00000 -0.00463 -0.00466 1.61384 A28 1.81175 0.00012 0.00000 -0.01187 -0.01231 1.79944 A29 1.57463 -0.00010 0.00000 0.02097 0.02103 1.59565 A30 1.77902 0.00024 0.00000 -0.00995 -0.00966 1.76936 D1 3.09984 -0.00031 0.00000 -0.01443 -0.01467 3.08517 D2 0.36065 -0.00048 0.00000 -0.01920 -0.01927 0.34138 D3 -0.56752 0.00004 0.00000 -0.01715 -0.01725 -0.58478 D4 2.97647 -0.00013 0.00000 -0.02192 -0.02186 2.95462 D5 -1.06599 0.00046 0.00000 -0.03760 -0.03753 -1.10351 D6 0.66200 0.00032 0.00000 -0.04060 -0.04065 0.62135 D7 -3.01469 0.00000 0.00000 -0.02832 -0.02814 -3.04282 D8 1.67349 0.00058 0.00000 -0.03366 -0.03374 1.63976 D9 -2.88170 0.00043 0.00000 -0.03667 -0.03686 -2.91857 D10 -0.27521 0.00012 0.00000 -0.02439 -0.02435 -0.29956 D11 -0.14039 0.00024 0.00000 0.06616 0.06623 -0.07415 D12 -2.32673 0.00045 0.00000 0.07129 0.07136 -2.25537 D13 1.93362 0.00075 0.00000 0.07349 0.07354 2.00716 D14 -2.26099 0.00081 0.00000 0.07082 0.07087 -2.19012 D15 1.83585 0.00101 0.00000 0.07595 0.07600 1.91184 D16 -0.18698 0.00131 0.00000 0.07815 0.07817 -0.10881 D17 2.00987 0.00070 0.00000 0.07188 0.07185 2.08172 D18 -0.17647 0.00090 0.00000 0.07701 0.07697 -0.09950 D19 -2.19930 0.00120 0.00000 0.07921 0.07915 -2.12015 D20 1.19844 -0.00018 0.00000 -0.01745 -0.01755 1.18089 D21 -1.57250 -0.00007 0.00000 -0.00922 -0.00921 -1.58171 D22 3.12324 0.00007 0.00000 -0.01879 -0.01895 3.10429 D23 0.35230 0.00018 0.00000 -0.01056 -0.01060 0.34169 D24 -0.54299 -0.00018 0.00000 -0.00893 -0.00888 -0.55187 D25 2.96926 -0.00007 0.00000 -0.00070 -0.00054 2.96872 D26 0.63273 0.00038 0.00000 -0.02029 -0.02025 0.61247 D27 -3.04392 0.00018 0.00000 -0.01830 -0.01811 -3.06203 D28 -2.87910 0.00022 0.00000 -0.02851 -0.02859 -2.90769 D29 -0.27256 0.00001 0.00000 -0.02652 -0.02645 -0.29901 D30 1.18269 -0.00035 0.00000 -0.02034 -0.02070 1.16199 D31 -1.55649 -0.00052 0.00000 -0.02511 -0.02531 -1.58180 D32 -0.11587 0.00069 0.00000 0.04896 0.04881 -0.06706 D33 -2.20842 0.00053 0.00000 0.05310 0.05310 -2.15532 D34 2.06347 0.00044 0.00000 0.04779 0.04782 2.11129 D35 -2.27785 0.00027 0.00000 0.04955 0.04941 -2.22844 D36 1.91278 0.00010 0.00000 0.05369 0.05369 1.96648 D37 -0.09851 0.00001 0.00000 0.04838 0.04842 -0.05009 D38 1.98882 0.00010 0.00000 0.04958 0.04943 2.03825 D39 -0.10373 -0.00006 0.00000 0.05372 0.05372 -0.05001 D40 -2.11503 -0.00015 0.00000 0.04841 0.04844 -2.06658 D41 -1.07861 0.00038 0.00000 -0.03553 -0.03532 -1.11393 D42 1.69275 0.00021 0.00000 -0.04375 -0.04366 1.64909 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.116297 0.001800 NO RMS Displacement 0.037823 0.001200 NO Predicted change in Energy=-5.995957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007513 -0.526633 0.156372 2 6 0 0.123588 0.341616 1.220442 3 6 0 1.203199 0.271459 2.084013 4 6 0 1.011203 -1.643657 2.990900 5 6 0 -0.179827 -2.106331 2.472224 6 6 0 -0.312815 -2.419181 1.130875 7 1 0 -0.883977 -0.477876 -0.463092 8 1 0 0.875752 -0.875648 -0.346777 9 1 0 -0.774248 0.809233 1.587898 10 1 0 2.174724 0.006875 1.710881 11 1 0 1.213684 0.907918 2.949176 12 1 0 1.090561 -1.372502 4.026579 13 1 0 1.923689 -1.990453 2.542731 14 1 0 -1.080066 -1.888447 3.022013 15 1 0 0.529128 -2.848432 0.619939 16 1 0 -1.270067 -2.707415 0.738685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379597 0.000000 3 C 2.412172 1.384282 0.000000 4 C 3.212487 2.804228 2.127669 0.000000 5 C 2.808614 2.766128 2.778013 1.379001 0.000000 6 C 2.150489 2.796510 3.232075 2.411255 1.383755 7 H 1.074385 2.126274 3.377210 4.108627 3.429836 8 H 1.074769 2.122183 2.707732 3.427575 3.252014 9 H 2.102781 1.076940 2.108465 3.342592 3.104172 10 H 2.731901 2.135355 1.073822 2.390918 3.254104 11 H 3.368830 2.120738 1.074103 2.559936 3.354855 12 H 4.110932 3.427483 2.547323 1.073524 2.137384 13 H 3.401033 3.229143 2.417804 1.074129 2.107885 14 H 3.349150 3.109280 3.279990 2.105777 1.077112 15 H 2.427680 3.271310 3.511638 2.702838 2.117615 16 H 2.586299 3.386880 4.098858 3.377610 2.134265 6 7 8 9 10 6 C 0.000000 7 H 2.575970 0.000000 8 H 2.445126 1.807871 0.000000 9 H 3.293091 2.423892 3.050294 0.000000 10 H 3.522784 3.783754 2.588461 3.058649 0.000000 11 H 4.087298 4.238417 3.762794 2.411366 1.807997 12 H 3.383800 4.985610 4.406728 3.766250 2.905262 13 H 2.679384 4.382449 3.269591 4.003600 2.178145 14 H 2.108732 3.764853 4.024888 3.070454 3.988103 15 H 1.074329 2.964685 2.224087 4.001780 3.471443 16 H 1.073883 2.562065 3.022935 3.651550 4.492118 11 12 13 14 15 11 H 0.000000 12 H 2.525128 0.000000 13 H 3.011621 1.810461 0.000000 14 H 3.617492 2.446830 3.043462 0.000000 15 H 4.472597 3.754833 2.525482 3.046479 0.000000 16 H 4.911815 4.262019 3.737473 2.433186 1.808616 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 -1.080330 1.193343 0.213517 2 6 0 -1.386978 0.003123 -0.413087 3 6 0 -1.054868 -1.217814 0.148384 4 6 0 1.071689 -1.191796 0.212067 5 6 0 1.379127 -0.005603 -0.420448 6 6 0 1.068929 1.218533 0.145277 7 1 0 -1.306039 2.123351 -0.274790 8 1 0 -1.093041 1.238466 1.287263 9 1 0 -1.538779 0.032589 -1.478867 10 1 0 -1.093721 -1.348943 1.213461 11 1 0 -1.232080 -2.111939 -0.419801 12 1 0 1.287492 -2.134520 -0.253930 13 1 0 1.078504 -1.205837 1.286083 14 1 0 1.530925 -0.034826 -1.486409 15 1 0 1.128390 1.318104 1.213328 16 1 0 1.252935 2.124835 -0.400601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5320797 3.7754524 2.3905871 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 229.0217309637 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) = -231.602393461 A.U. after 12 cycles Convg = 0.5954D-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 -0.001529251 0.001661908 -0.001153445 2 6 0.002375339 -0.002246148 -0.000285669 3 6 -0.001372329 0.000463337 0.002685835 4 6 0.001756890 0.001916361 -0.001751748 5 6 -0.004981403 -0.002394980 -0.002509617 6 6 0.002212837 -0.000067939 0.003105972 7 1 -0.000072175 -0.000647701 0.000398281 8 1 -0.000029846 -0.000384828 0.000853141 9 1 0.000921128 0.000996397 -0.000589496 10 1 -0.000624303 0.001261561 -0.002021933 11 1 0.001215576 0.000342028 -0.000005635 12 1 -0.001121033 -0.000473355 0.000088155 13 1 0.000982722 -0.000451166 0.001265170 14 1 0.000435121 -0.000862184 0.000219614 15 1 -0.000032195 0.000513595 -0.000883212 16 1 -0.000137077 0.000373115 0.000584589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004981403 RMS 0.001484878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002985044 RMS 0.000744044 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 34 35 36 37 38 39 Eigenvalues --- -0.19623 0.00331 0.00645 0.01462 0.01535 Eigenvalues --- 0.02193 0.02474 0.02543 0.03446 0.03565 Eigenvalues --- 0.04433 0.04818 0.05127 0.05432 0.05791 Eigenvalues --- 0.05929 0.06200 0.06714 0.07157 0.08778 Eigenvalues --- 0.09932 0.10576 0.11327 0.12627 0.13299 Eigenvalues --- 0.14117 0.17591 0.27250 0.32097 0.32412 Eigenvalues --- 0.33103 0.34504 0.36597 0.38140 0.38203 Eigenvalues --- 0.38633 0.38710 0.40088 0.40669 0.42643 Eigenvalues --- 0.47266 0.632371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23165 -0.01638 0.02127 0.26049 -0.02619 R6 R7 R8 R9 R10 1 -0.50582 -0.00065 -0.00435 0.21017 0.02733 R11 R12 R13 R14 R15 1 -0.00535 -0.23540 0.02147 0.00108 0.00101 R16 A1 A2 A3 A4 1 0.53830 0.12909 -0.01193 -0.04932 0.02671 A5 A6 A7 A8 A9 1 -0.01666 -0.01171 0.02614 -0.05290 0.00857 A10 A11 A12 A13 A14 1 0.11363 -0.04547 -0.00325 0.13888 -0.01043 A15 A16 A17 A18 A19 1 0.00059 -0.04810 0.01440 -0.03208 -0.02854 A20 A21 A22 A23 A24 1 0.00774 0.01090 0.03715 -0.00107 0.02416 A25 A26 A27 A28 A29 1 -0.12119 -0.04085 0.02264 -0.03975 -0.14428 A30 D1 D2 D3 D4 1 0.06378 -0.06891 -0.06117 0.05751 0.06526 D5 D6 D7 D8 D9 1 -0.08378 0.05144 -0.04951 -0.09259 0.04262 D10 D11 D12 D13 D14 1 -0.05832 -0.01386 -0.00953 0.02452 0.00355 D15 D16 D17 D18 D19 1 0.00788 0.04193 -0.01341 -0.00908 0.02497 D20 D21 D22 D23 D24 1 -0.00246 0.02415 0.06201 0.08862 -0.08741 D25 D26 D27 D28 D29 1 -0.06081 -0.08669 0.04421 -0.11391 0.01699 D30 D31 D32 D33 D34 1 0.00708 0.01482 0.00221 0.01068 0.01186 D35 D36 D37 D38 D39 1 -0.07691 -0.06844 -0.06727 -0.02583 -0.01736 D40 D41 D42 1 -0.01618 0.09508 0.06786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00941 -0.23165 0.00189 -0.19623 2 R2 0.00209 -0.01638 0.00093 0.00331 3 R3 0.00200 0.02127 -0.00032 0.00645 4 R4 -0.05001 0.26049 -0.00001 0.01462 5 R5 0.00000 -0.02619 0.00092 0.01535 6 R6 0.33470 -0.50582 -0.00018 0.02193 7 R7 -0.00186 -0.00065 0.00018 0.02474 8 R8 -0.00224 -0.00435 0.00074 0.02543 9 R9 -0.00882 0.21017 0.00075 0.03446 10 R10 -0.00210 0.02733 0.00034 0.03565 11 R11 -0.00201 -0.00535 -0.00012 0.04433 12 R12 0.04986 -0.23540 0.00022 0.04818 13 R13 0.00000 0.02147 0.00091 0.05127 14 R14 0.00186 0.00108 0.00115 0.05432 15 R15 0.00224 0.00101 -0.00015 0.05791 16 R16 -0.33507 0.53830 -0.00032 0.05929 17 A1 0.03526 0.12909 0.00043 0.06200 18 A2 0.06859 -0.01193 -0.00076 0.06714 19 A3 -0.26227 -0.04932 -0.00037 0.07157 20 A4 -0.01148 0.02671 -0.00010 0.08778 21 A5 -0.00378 -0.01666 0.00160 0.09932 22 A6 0.01111 -0.01171 0.00081 0.10576 23 A7 -0.03729 0.02614 -0.00016 0.11327 24 A8 0.01155 -0.05290 -0.00137 0.12627 25 A9 0.01110 0.00857 -0.00117 0.13299 26 A10 -0.01685 0.11363 0.00315 0.14117 27 A11 -0.01825 -0.04547 -0.00217 0.17591 28 A12 0.01444 -0.00325 0.00139 0.27250 29 A13 -0.08905 0.13888 0.00081 0.32097 30 A14 -0.12075 -0.01043 -0.00028 0.32412 31 A15 -0.09163 0.00059 -0.00027 0.33103 32 A16 -0.03552 -0.04810 -0.00013 0.34504 33 A17 -0.06820 0.01440 -0.00254 0.36597 34 A18 0.26100 -0.03208 0.00071 0.38140 35 A19 0.01095 -0.02854 0.00044 0.38203 36 A20 0.00418 0.00774 -0.00018 0.38633 37 A21 -0.01129 0.01090 -0.00019 0.38710 38 A22 -0.01591 0.03715 -0.00039 0.40088 39 A23 -0.01450 -0.00107 -0.00053 0.40669 40 A24 -0.01195 0.02416 -0.00031 0.42643 41 A25 0.08907 -0.12119 0.00003 0.47266 42 A26 0.12100 -0.04085 -0.00269 0.63237 43 A27 0.08778 0.02264 0.000001000.00000 44 A28 0.03683 -0.03975 0.000001000.00000 45 A29 0.02284 -0.14428 0.000001000.00000 46 A30 0.02211 0.06378 0.000001000.00000 47 D1 0.24159 -0.06891 0.000001000.00000 48 D2 0.25062 -0.06117 0.000001000.00000 49 D3 -0.16550 0.05751 0.000001000.00000 50 D4 -0.15647 0.06526 0.000001000.00000 51 D5 0.05052 -0.08378 0.000001000.00000 52 D6 0.01086 0.05144 0.000001000.00000 53 D7 0.09322 -0.04951 0.000001000.00000 54 D8 0.03824 -0.09259 0.000001000.00000 55 D9 -0.00142 0.04262 0.000001000.00000 56 D10 0.08094 -0.05832 0.000001000.00000 57 D11 0.00490 -0.01386 0.000001000.00000 58 D12 0.12567 -0.00953 0.000001000.00000 59 D13 -0.10634 0.02452 0.000001000.00000 60 D14 0.00380 0.00355 0.000001000.00000 61 D15 0.12457 0.00788 0.000001000.00000 62 D16 -0.10744 0.04193 0.000001000.00000 63 D17 -0.00546 -0.01341 0.000001000.00000 64 D18 0.11531 -0.00908 0.000001000.00000 65 D19 -0.11670 0.02497 0.000001000.00000 66 D20 -0.01426 -0.00246 0.000001000.00000 67 D21 -0.02314 0.02415 0.000001000.00000 68 D22 -0.24546 0.06201 0.000001000.00000 69 D23 -0.25434 0.08862 0.000001000.00000 70 D24 0.16597 -0.08741 0.000001000.00000 71 D25 0.15709 -0.06081 0.000001000.00000 72 D26 -0.00705 -0.08669 0.000001000.00000 73 D27 -0.09745 0.04421 0.000001000.00000 74 D28 0.00501 -0.11391 0.000001000.00000 75 D29 -0.08540 0.01699 0.000001000.00000 76 D30 0.01539 0.00708 0.000001000.00000 77 D31 0.02442 0.01482 0.000001000.00000 78 D32 -0.00642 0.00221 0.000001000.00000 79 D33 -0.00225 0.01068 0.000001000.00000 80 D34 0.00192 0.01186 0.000001000.00000 81 D35 -0.12629 -0.07691 0.000001000.00000 82 D36 -0.12213 -0.06844 0.000001000.00000 83 D37 -0.11795 -0.06727 0.000001000.00000 84 D38 0.10620 -0.02583 0.000001000.00000 85 D39 0.11036 -0.01736 0.000001000.00000 86 D40 0.11453 -0.01618 0.000001000.00000 87 D41 -0.05046 0.09508 0.000001000.00000 88 D42 -0.03840 0.06786 0.000001000.00000 RFO step: Lambda0=1.813042492D-05 Lambda=-5.82454734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03160335 RMS(Int)= 0.00045614 Iteration 2 RMS(Cart)= 0.00056820 RMS(Int)= 0.00012676 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60706 -0.00027 0.00000 0.00194 0.00197 2.60903 R2 2.03029 -0.00020 0.00000 -0.00081 -0.00081 2.02948 R3 2.03102 -0.00030 0.00000 -0.00085 -0.00085 2.03017 R4 2.61591 -0.00073 0.00000 -0.00477 -0.00478 2.61113 R5 2.03512 -0.00054 0.00000 0.00135 0.00135 2.03648 R6 4.02071 0.00105 0.00000 0.01104 0.01100 4.03171 R7 2.02923 -0.00017 0.00000 0.00086 0.00086 2.03009 R8 2.02976 0.00021 0.00000 0.00015 0.00015 2.02991 R9 2.60593 0.00247 0.00000 0.00793 0.00793 2.61386 R10 2.02867 -0.00012 0.00000 0.00037 0.00037 2.02903 R11 2.02981 0.00045 0.00000 0.00046 0.00046 2.03027 R12 2.61492 -0.00299 0.00000 -0.00545 -0.00545 2.60947 R13 2.03545 -0.00043 0.00000 -0.00106 -0.00106 2.03439 R14 2.03019 0.00019 0.00000 -0.00001 -0.00001 2.03018 R15 2.02934 -0.00019 0.00000 -0.00001 -0.00001 2.02934 R16 4.06384 0.00040 0.00000 -0.01403 -0.01399 4.04985 A1 2.08710 0.00067 0.00000 0.00023 0.00027 2.08737 A2 2.07985 -0.00058 0.00000 -0.00396 -0.00396 2.07589 A3 1.99900 0.00025 0.00000 0.00908 0.00905 2.00805 A4 2.12161 0.00091 0.00000 -0.00048 -0.00082 2.12079 A5 2.04565 -0.00029 0.00000 0.00462 0.00469 2.05035 A6 2.04806 -0.00051 0.00000 0.00189 0.00197 2.05003 A7 1.81434 -0.00103 0.00000 -0.01232 -0.01274 1.80160 A8 2.09593 -0.00115 0.00000 -0.02093 -0.02088 2.07504 A9 2.07153 0.00063 0.00000 0.01218 0.01228 2.08381 A10 1.57877 0.00110 0.00000 0.02618 0.02624 1.60501 A11 1.76289 0.00101 0.00000 0.00366 0.00392 1.76681 A12 2.00100 -0.00002 0.00000 -0.00014 -0.00034 2.00066 A13 1.79222 0.00118 0.00000 0.00726 0.00682 1.79904 A14 1.74892 0.00017 0.00000 0.00403 0.00433 1.75326 A15 1.60691 -0.00018 0.00000 0.00014 0.00015 1.60706 A16 2.10768 -0.00083 0.00000 -0.01545 -0.01542 2.09226 A17 2.05834 0.00030 0.00000 0.00894 0.00897 2.06731 A18 2.00565 -0.00005 0.00000 0.00141 0.00137 2.00702 A19 2.12170 -0.00109 0.00000 -0.00447 -0.00465 2.11705 A20 2.05106 0.00037 0.00000 -0.00453 -0.00448 2.04657 A21 2.04901 0.00063 0.00000 0.00436 0.00435 2.05336 A22 2.06693 0.00110 0.00000 0.00425 0.00427 2.07120 A23 2.09482 -0.00106 0.00000 -0.00478 -0.00478 2.09004 A24 2.00165 0.00015 0.00000 0.00036 0.00039 2.00204 A25 1.79040 0.00035 0.00000 0.00614 0.00576 1.79616 A26 1.75728 -0.00055 0.00000 0.00412 0.00428 1.76155 A27 1.61384 -0.00055 0.00000 -0.02154 -0.02145 1.59239 A28 1.79944 0.00055 0.00000 -0.00100 -0.00145 1.79798 A29 1.59565 -0.00120 0.00000 0.01425 0.01435 1.61001 A30 1.76936 0.00034 0.00000 -0.01153 -0.01138 1.75798 D1 3.08517 -0.00022 0.00000 -0.00054 -0.00065 3.08452 D2 0.34138 -0.00040 0.00000 -0.01789 -0.01792 0.32346 D3 -0.58478 0.00055 0.00000 0.01327 0.01327 -0.57151 D4 2.95462 0.00037 0.00000 -0.00408 -0.00400 2.95062 D5 -1.10351 0.00073 0.00000 -0.02966 -0.02952 -1.13303 D6 0.62135 0.00102 0.00000 -0.01296 -0.01295 0.60840 D7 -3.04282 -0.00012 0.00000 -0.03159 -0.03142 -3.07424 D8 1.63976 0.00096 0.00000 -0.01170 -0.01166 1.62810 D9 -2.91857 0.00125 0.00000 0.00500 0.00491 -2.91366 D10 -0.29956 0.00011 0.00000 -0.01363 -0.01356 -0.31311 D11 -0.07415 -0.00042 0.00000 0.05040 0.05033 -0.02382 D12 -2.25537 -0.00002 0.00000 0.06292 0.06285 -2.19252 D13 2.00716 0.00004 0.00000 0.06094 0.06086 2.06802 D14 -2.19012 0.00062 0.00000 0.06646 0.06653 -2.12359 D15 1.91184 0.00101 0.00000 0.07898 0.07906 1.99090 D16 -0.10881 0.00108 0.00000 0.07700 0.07707 -0.03174 D17 2.08172 0.00030 0.00000 0.06052 0.06045 2.14217 D18 -0.09950 0.00070 0.00000 0.07304 0.07298 -0.02652 D19 -2.12015 0.00076 0.00000 0.07105 0.07099 -2.04916 D20 1.18089 -0.00039 0.00000 -0.02315 -0.02331 1.15758 D21 -1.58171 -0.00030 0.00000 -0.01035 -0.01043 -1.59213 D22 3.10429 0.00029 0.00000 -0.01999 -0.02017 3.08412 D23 0.34169 0.00038 0.00000 -0.00719 -0.00729 0.33440 D24 -0.55187 -0.00095 0.00000 -0.03029 -0.03033 -0.58220 D25 2.96872 -0.00085 0.00000 -0.01749 -0.01745 2.95127 D26 0.61247 -0.00002 0.00000 -0.00388 -0.00385 0.60862 D27 -3.06203 0.00042 0.00000 -0.00406 -0.00393 -3.06595 D28 -2.90769 -0.00016 0.00000 -0.01850 -0.01861 -2.92631 D29 -0.29901 0.00028 0.00000 -0.01868 -0.01869 -0.31770 D30 1.16199 -0.00008 0.00000 -0.00995 -0.01004 1.15195 D31 -1.58180 -0.00026 0.00000 -0.02729 -0.02731 -1.60911 D32 -0.06706 0.00127 0.00000 0.04837 0.04840 -0.01865 D33 -2.15532 0.00038 0.00000 0.04009 0.04010 -2.11522 D34 2.11129 0.00047 0.00000 0.03780 0.03784 2.14913 D35 -2.22844 0.00063 0.00000 0.04418 0.04419 -2.18426 D36 1.96648 -0.00027 0.00000 0.03590 0.03588 2.00236 D37 -0.05009 -0.00018 0.00000 0.03360 0.03362 -0.01647 D38 2.03825 0.00058 0.00000 0.03923 0.03923 2.07748 D39 -0.05001 -0.00032 0.00000 0.03095 0.03093 -0.01909 D40 -2.06658 -0.00023 0.00000 0.02865 0.02867 -2.03792 D41 -1.11393 0.00073 0.00000 -0.02149 -0.02138 -1.13531 D42 1.64909 0.00058 0.00000 -0.03611 -0.03614 1.61295 Item Value Threshold Converged? Maximum Force 0.002985 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.113193 0.001800 NO RMS Displacement 0.031597 0.001200 NO Predicted change in Energy=-3.020065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029156 -0.521915 0.166871 2 6 0 0.123148 0.340447 1.234251 3 6 0 1.219723 0.266524 2.071687 4 6 0 0.994993 -1.639772 3.002982 5 6 0 -0.186466 -2.114681 2.462754 6 6 0 -0.288549 -2.423418 1.120718 7 1 0 -0.918724 -0.471856 -0.432746 8 1 0 0.846615 -0.872962 -0.346890 9 1 0 -0.763236 0.818948 1.617270 10 1 0 2.172090 -0.007293 1.656845 11 1 0 1.273583 0.912699 2.928091 12 1 0 1.034181 -1.356793 4.037998 13 1 0 1.923368 -1.992880 2.593452 14 1 0 -1.095786 -1.894444 2.995291 15 1 0 0.567018 -2.838395 0.620747 16 1 0 -1.235788 -2.723681 0.713539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380640 0.000000 3 C 2.410323 1.381752 0.000000 4 C 3.215900 2.794601 2.133490 0.000000 5 C 2.798701 2.762741 2.792926 1.383196 0.000000 6 C 2.143087 2.796665 3.227230 2.409254 1.380870 7 H 1.073954 2.127020 3.374958 4.102508 3.408665 8 H 1.074318 2.120324 2.699472 3.439718 3.240867 9 H 2.107236 1.077657 2.108031 3.325188 3.107038 10 H 2.707461 2.120772 1.074278 2.421287 3.263948 11 H 3.373364 2.126045 1.074184 2.568722 3.393127 12 H 4.100406 3.401706 2.556553 1.073718 2.132080 13 H 3.444472 3.245403 2.423275 1.074374 2.117384 14 H 3.319864 3.095449 3.299153 2.106247 1.076552 15 H 2.434647 3.267789 3.488806 2.700907 2.117661 16 H 2.569549 3.392158 4.100662 3.375322 2.128782 6 7 8 9 10 6 C 0.000000 7 H 2.572735 0.000000 8 H 2.417930 1.812368 0.000000 9 H 3.314337 2.427533 3.051574 0.000000 10 H 3.489963 3.759700 2.553669 3.049653 0.000000 11 H 4.103235 4.244812 3.754516 2.423979 1.808250 12 H 3.376067 4.958276 4.415486 3.718129 2.964098 13 H 2.692005 4.421411 3.325542 4.009632 2.209446 14 H 2.108429 3.715717 3.998315 3.061377 4.003973 15 H 1.074323 2.986266 2.208489 4.017311 3.415391 16 H 1.073878 2.546609 2.980952 3.686496 4.458949 11 12 13 14 15 11 H 0.000000 12 H 2.537677 0.000000 13 H 2.996097 1.811621 0.000000 14 H 3.674028 2.431680 3.047369 0.000000 15 H 4.460244 3.753796 2.538926 3.048675 0.000000 16 H 4.942110 4.251255 3.748121 2.431795 1.808834 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 1.046336 -1.222839 0.191417 2 6 0 1.381387 -0.029290 -0.416323 3 6 0 1.090561 1.186995 0.171309 4 6 0 -1.042553 1.222269 0.190233 5 6 0 -1.380740 0.028695 -0.421519 6 6 0 -1.096330 -1.186298 0.169840 7 1 0 1.239316 -2.149211 -0.316492 8 1 0 1.057736 -1.281184 1.264089 9 1 0 1.538749 -0.041130 -1.482363 10 1 0 1.138193 1.271114 1.241229 11 1 0 1.310110 2.094795 -0.359321 12 1 0 -1.226499 2.152446 -0.313557 13 1 0 -1.071145 1.273634 1.262997 14 1 0 -1.521434 0.044115 -1.488726 15 1 0 -1.150554 -1.263946 1.239981 16 1 0 -1.306443 -2.097829 -0.357585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364543 3.7766307 2.3927906 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 229.0714342420 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) = -231.602662078 A.U. after 14 cycles Convg = 0.4625D-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 -0.000463996 0.001262082 0.000892798 2 6 -0.000338101 -0.000004597 -0.001977420 3 6 0.000178169 -0.000245399 0.001511857 4 6 -0.000818629 0.001013665 -0.000881942 5 6 0.000992941 0.000384371 -0.000209158 6 6 -0.001093171 -0.001315704 0.001747494 7 1 0.000190033 -0.000584391 -0.000115449 8 1 -0.000188536 0.000635874 -0.000464118 9 1 0.000973264 0.000234945 -0.000881662 10 1 -0.000005081 -0.000256497 -0.000024541 11 1 0.000194947 -0.000247142 0.000087295 12 1 0.000023952 -0.000328447 0.000072712 13 1 0.000396736 -0.000095064 0.000759540 14 1 -0.000075797 -0.001249346 0.000055559 15 1 0.000087571 0.000814810 -0.000659424 16 1 -0.000054304 -0.000019162 0.000086460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977420 RMS 0.000724329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001293561 RMS 0.000436758 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 33 34 35 36 37 38 39 40 Eigenvalues --- -0.19725 0.00049 0.00802 0.01465 0.01502 Eigenvalues --- 0.02154 0.02443 0.03032 0.03289 0.03571 Eigenvalues --- 0.04364 0.04826 0.05164 0.05586 0.05852 Eigenvalues --- 0.05976 0.06303 0.06763 0.07183 0.08778 Eigenvalues --- 0.09950 0.10584 0.11389 0.12740 0.13330 Eigenvalues --- 0.14118 0.17671 0.27234 0.32088 0.32408 Eigenvalues --- 0.32949 0.34516 0.36637 0.38141 0.38209 Eigenvalues --- 0.38632 0.38711 0.40084 0.40629 0.42590 Eigenvalues --- 0.47269 0.619601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23301 -0.01581 0.02081 0.26091 -0.02548 R6 R7 R8 R9 R10 1 -0.50715 -0.00018 -0.00390 0.21194 0.02702 R11 R12 R13 R14 R15 1 -0.00424 -0.23702 0.02052 0.00128 0.00080 R16 A1 A2 A3 A4 1 0.54596 0.11933 -0.00478 -0.04604 0.03940 A5 A6 A7 A8 A9 1 -0.01947 -0.01699 0.02548 -0.05124 0.00062 A10 A11 A12 A13 A14 1 0.12364 -0.03622 -0.00715 0.14143 -0.01018 A15 A16 A17 A18 A19 1 0.00773 -0.04220 -0.00103 -0.02919 -0.03523 A20 A21 A22 A23 A24 1 0.00866 0.01522 0.02899 0.00649 0.02358 A25 A26 A27 A28 A29 1 -0.11864 -0.03169 0.00534 -0.04428 -0.13178 A30 D1 D2 D3 D4 1 0.05879 -0.07800 -0.08242 0.05444 0.05001 D5 D6 D7 D8 D9 1 -0.07740 0.06792 -0.05048 -0.07350 0.07183 D10 D11 D12 D13 D14 1 -0.04657 -0.01047 -0.01405 0.01547 0.00231 D15 D16 D17 D18 D19 1 -0.00128 0.02824 -0.01477 -0.01836 0.01116 D20 D21 D22 D23 D24 1 0.00185 0.03015 0.06863 0.09692 -0.09030 D25 D26 D27 D28 D29 1 -0.06200 -0.09390 0.03421 -0.12377 0.00434 D30 D31 D32 D33 D34 1 -0.01130 -0.01572 0.02658 0.04254 0.04060 D35 D36 D37 D38 D39 1 -0.04535 -0.02939 -0.03133 0.00437 0.02034 D40 D41 D42 1 0.01839 0.07927 0.04940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04257 -0.23301 0.00187 -0.19725 2 R2 0.00186 -0.01581 0.00049 0.00049 3 R3 0.00171 0.02081 -0.00027 0.00802 4 R4 -0.04708 0.26091 -0.00002 0.01465 5 R5 0.00006 -0.02548 0.00012 0.01502 6 R6 0.32617 -0.50715 0.00008 0.02154 7 R7 -0.00252 -0.00018 -0.00002 0.02443 8 R8 -0.00292 -0.00390 0.00058 0.03032 9 R9 -0.03146 0.21194 0.00019 0.03289 10 R10 -0.00277 0.02702 -0.00039 0.03571 11 R11 -0.00271 -0.00424 -0.00032 0.04364 12 R12 0.02589 -0.23702 -0.00017 0.04826 13 R13 -0.00003 0.02052 0.00009 0.05164 14 R14 0.00158 0.00128 0.00061 0.05586 15 R15 0.00198 0.00080 -0.00024 0.05852 16 R16 -0.36992 0.54596 0.00038 0.05976 17 A1 0.02375 0.11933 -0.00046 0.06303 18 A2 0.05535 -0.00478 0.00029 0.06763 19 A3 -0.22757 -0.04604 -0.00019 0.07183 20 A4 -0.03260 0.03940 0.00003 0.08778 21 A5 0.00260 -0.01947 0.00026 0.09950 22 A6 0.02144 -0.01699 0.00018 0.10584 23 A7 -0.04723 0.02548 0.00074 0.11389 24 A8 -0.00234 -0.05124 0.00063 0.12740 25 A9 0.03121 0.00062 0.00062 0.13330 26 A10 -0.02362 0.12364 0.00055 0.14118 27 A11 -0.01462 -0.03622 -0.00045 0.17671 28 A12 0.01536 -0.00715 0.00063 0.27234 29 A13 -0.08915 0.14143 0.00076 0.32088 30 A14 0.07041 -0.01018 0.00023 0.32408 31 A15 -0.11802 0.00773 0.00081 0.32949 32 A16 -0.10619 -0.04220 0.00060 0.34516 33 A17 -0.10731 -0.00103 -0.00096 0.36637 34 A18 0.29288 -0.02919 -0.00011 0.38141 35 A19 0.01147 -0.03523 -0.00031 0.38209 36 A20 -0.01026 0.00866 0.00006 0.38632 37 A21 0.03630 0.01522 0.00016 0.38711 38 A22 -0.00794 0.02899 -0.00001 0.40084 39 A23 -0.01170 0.00649 0.00037 0.40629 40 A24 -0.01805 0.02358 -0.00002 0.42590 41 A25 0.12219 -0.11864 0.00052 0.47269 42 A26 0.09745 -0.03169 -0.00244 0.61960 43 A27 0.06355 0.00534 0.000001000.00000 44 A28 0.00211 -0.04428 0.000001000.00000 45 A29 0.03708 -0.13178 0.000001000.00000 46 A30 0.03535 0.05879 0.000001000.00000 47 D1 0.21576 -0.07800 0.000001000.00000 48 D2 0.23595 -0.08242 0.000001000.00000 49 D3 -0.16626 0.05444 0.000001000.00000 50 D4 -0.14606 0.05001 0.000001000.00000 51 D5 0.08638 -0.07740 0.000001000.00000 52 D6 0.02914 0.06792 0.000001000.00000 53 D7 0.12267 -0.05048 0.000001000.00000 54 D8 0.06227 -0.07350 0.000001000.00000 55 D9 0.00503 0.07183 0.000001000.00000 56 D10 0.09857 -0.04657 0.000001000.00000 57 D11 -0.00453 -0.01047 0.000001000.00000 58 D12 0.11713 -0.01405 0.000001000.00000 59 D13 -0.16597 0.01547 0.000001000.00000 60 D14 0.01317 0.00231 0.000001000.00000 61 D15 0.13483 -0.00128 0.000001000.00000 62 D16 -0.14827 0.02824 0.000001000.00000 63 D17 0.00491 -0.01477 0.000001000.00000 64 D18 0.12657 -0.01836 0.000001000.00000 65 D19 -0.15654 0.01116 0.000001000.00000 66 D20 0.04304 0.00185 0.000001000.00000 67 D21 -0.07103 0.03015 0.000001000.00000 68 D22 0.01918 0.06863 0.000001000.00000 69 D23 -0.09488 0.09692 0.000001000.00000 70 D24 0.27047 -0.09030 0.000001000.00000 71 D25 0.15641 -0.06200 0.000001000.00000 72 D26 -0.04832 -0.09390 0.000001000.00000 73 D27 -0.13089 0.03421 0.000001000.00000 74 D28 0.05613 -0.12377 0.000001000.00000 75 D29 -0.02644 0.00434 0.000001000.00000 76 D30 -0.00068 -0.01130 0.000001000.00000 77 D31 0.01951 -0.01572 0.000001000.00000 78 D32 0.00379 0.02658 0.000001000.00000 79 D33 0.00093 0.04254 0.000001000.00000 80 D34 0.00621 0.04060 0.000001000.00000 81 D35 -0.10941 -0.04535 0.000001000.00000 82 D36 -0.11226 -0.02939 0.000001000.00000 83 D37 -0.10698 -0.03133 0.000001000.00000 84 D38 0.09816 0.00437 0.000001000.00000 85 D39 0.09530 0.02034 0.000001000.00000 86 D40 0.10058 0.01839 0.000001000.00000 87 D41 -0.09095 0.07927 0.000001000.00000 88 D42 0.01350 0.04940 0.000001000.00000 RFO step: Lambda0=1.766942858D-05 Lambda=-3.57497844D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.03750706 RMS(Int)= 0.00065362 Iteration 2 RMS(Cart)= 0.00078060 RMS(Int)= 0.00013982 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60903 -0.00094 0.00000 0.00531 0.00531 2.61434 R2 2.02948 -0.00012 0.00000 -0.00045 -0.00045 2.02903 R3 2.03017 -0.00014 0.00000 -0.00060 -0.00060 2.02956 R4 2.61113 0.00129 0.00000 0.00039 0.00038 2.61152 R5 2.03648 -0.00101 0.00000 -0.00072 -0.00072 2.03576 R6 4.03171 -0.00010 0.00000 -0.00301 -0.00300 4.02871 R7 2.03009 0.00007 0.00000 -0.00023 -0.00023 2.02986 R8 2.02991 -0.00007 0.00000 -0.00069 -0.00069 2.02923 R9 2.61386 -0.00020 0.00000 -0.00773 -0.00772 2.60614 R10 2.02903 -0.00002 0.00000 -0.00210 -0.00210 2.02693 R11 2.03027 0.00008 0.00000 0.00223 0.00223 2.03250 R12 2.60947 -0.00044 0.00000 0.00135 0.00135 2.61081 R13 2.03439 -0.00016 0.00000 0.00340 0.00340 2.03779 R14 2.03018 0.00006 0.00000 0.00010 0.00010 2.03028 R15 2.02934 0.00002 0.00000 -0.00074 -0.00074 2.02859 R16 4.04985 0.00129 0.00000 -0.01420 -0.01421 4.03564 A1 2.08737 0.00027 0.00000 -0.02143 -0.02132 2.06605 A2 2.07589 -0.00008 0.00000 0.01658 0.01660 2.09249 A3 2.00805 -0.00025 0.00000 0.00266 0.00264 2.01069 A4 2.12079 0.00054 0.00000 0.00026 -0.00003 2.12076 A5 2.05035 -0.00030 0.00000 0.00125 0.00137 2.05171 A6 2.05003 -0.00031 0.00000 -0.00166 -0.00153 2.04850 A7 1.80160 0.00018 0.00000 0.00499 0.00461 1.80622 A8 2.07504 0.00000 0.00000 0.00949 0.00946 2.08450 A9 2.08381 0.00010 0.00000 0.00349 0.00350 2.08731 A10 1.60501 -0.00045 0.00000 -0.01182 -0.01177 1.59324 A11 1.76681 0.00002 0.00000 -0.01905 -0.01882 1.74798 A12 2.00066 0.00000 0.00000 0.00014 -0.00015 2.00051 A13 1.79904 0.00043 0.00000 -0.00147 -0.00186 1.79718 A14 1.75326 0.00051 0.00000 0.01491 0.01516 1.76841 A15 1.60706 -0.00048 0.00000 -0.00742 -0.00736 1.59970 A16 2.09226 -0.00027 0.00000 -0.01085 -0.01081 2.08145 A17 2.06731 0.00026 0.00000 0.00251 0.00253 2.06984 A18 2.00702 -0.00024 0.00000 0.00574 0.00572 2.01275 A19 2.11705 0.00039 0.00000 -0.00249 -0.00267 2.11438 A20 2.04657 0.00030 0.00000 0.01022 0.01030 2.05687 A21 2.05336 -0.00064 0.00000 -0.00675 -0.00670 2.04667 A22 2.07120 0.00032 0.00000 0.00208 0.00204 2.07324 A23 2.09004 -0.00014 0.00000 0.01061 0.01062 2.10066 A24 2.00204 0.00006 0.00000 0.00056 0.00027 2.00232 A25 1.79616 -0.00008 0.00000 0.00449 0.00394 1.80010 A26 1.76155 0.00017 0.00000 0.00114 0.00135 1.76290 A27 1.59239 0.00000 0.00000 0.00103 0.00109 1.59348 A28 1.79798 0.00037 0.00000 0.00216 0.00169 1.79968 A29 1.61001 -0.00121 0.00000 -0.01580 -0.01568 1.59433 A30 1.75798 0.00035 0.00000 -0.01361 -0.01337 1.74461 D1 3.08452 -0.00058 0.00000 -0.04395 -0.04408 3.04044 D2 0.32346 -0.00032 0.00000 -0.04317 -0.04320 0.28026 D3 -0.57151 -0.00079 0.00000 -0.04776 -0.04778 -0.61929 D4 2.95062 -0.00053 0.00000 -0.04698 -0.04690 2.90372 D5 -1.13303 0.00055 0.00000 -0.01286 -0.01269 -1.14572 D6 0.60840 0.00013 0.00000 -0.02077 -0.02077 0.58763 D7 -3.07424 0.00034 0.00000 0.00565 0.00582 -3.06842 D8 1.62810 0.00029 0.00000 -0.01304 -0.01297 1.61513 D9 -2.91366 -0.00013 0.00000 -0.02094 -0.02105 -2.93471 D10 -0.31311 0.00008 0.00000 0.00548 0.00554 -0.30757 D11 -0.02382 -0.00007 0.00000 0.04579 0.04575 0.02193 D12 -2.19252 -0.00014 0.00000 0.05218 0.05214 -2.14038 D13 2.06802 0.00014 0.00000 0.04601 0.04598 2.11400 D14 -2.12359 0.00003 0.00000 0.03847 0.03854 -2.08505 D15 1.99090 -0.00004 0.00000 0.04486 0.04492 2.03583 D16 -0.03174 0.00024 0.00000 0.03869 0.03876 0.00702 D17 2.14217 0.00013 0.00000 0.04366 0.04360 2.18577 D18 -0.02652 0.00006 0.00000 0.05005 0.04998 0.02346 D19 -2.04916 0.00034 0.00000 0.04388 0.04382 -2.00535 D20 1.15758 -0.00080 0.00000 -0.02107 -0.02125 1.13633 D21 -1.59213 -0.00080 0.00000 -0.02245 -0.02252 -1.61465 D22 3.08412 0.00002 0.00000 -0.00859 -0.00875 3.07537 D23 0.33440 0.00001 0.00000 -0.00997 -0.01002 0.32438 D24 -0.58220 -0.00057 0.00000 -0.01225 -0.01227 -0.59447 D25 2.95127 -0.00058 0.00000 -0.01363 -0.01354 2.93773 D26 0.60862 -0.00046 0.00000 -0.04879 -0.04881 0.55981 D27 -3.06595 0.00002 0.00000 -0.02153 -0.02134 -3.08730 D28 -2.92631 -0.00025 0.00000 -0.04375 -0.04389 -2.97020 D29 -0.31770 0.00024 0.00000 -0.01649 -0.01642 -0.33412 D30 1.15195 -0.00086 0.00000 -0.03861 -0.03872 1.11323 D31 -1.60911 -0.00060 0.00000 -0.03784 -0.03783 -1.64694 D32 -0.01865 0.00006 0.00000 0.05633 0.05635 0.03770 D33 -2.11522 0.00002 0.00000 0.05836 0.05843 -2.05680 D34 2.14913 0.00019 0.00000 0.06324 0.06318 2.21232 D35 -2.18426 -0.00028 0.00000 0.07763 0.07766 -2.10660 D36 2.00236 -0.00032 0.00000 0.07966 0.07974 2.08209 D37 -0.01647 -0.00015 0.00000 0.08454 0.08449 0.06802 D38 2.07748 -0.00004 0.00000 0.07454 0.07455 2.15203 D39 -0.01909 -0.00008 0.00000 0.07657 0.07662 0.05754 D40 -2.03792 0.00009 0.00000 0.08145 0.08138 -1.95654 D41 -1.13531 0.00065 0.00000 -0.03202 -0.03188 -1.16719 D42 1.61295 0.00086 0.00000 -0.02698 -0.02696 1.58598 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.105545 0.001800 NO RMS Displacement 0.037481 0.001200 NO Predicted change in Energy=-1.477015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053851 -0.521589 0.168154 2 6 0 0.129186 0.343753 1.231929 3 6 0 1.234781 0.251688 2.055934 4 6 0 0.979564 -1.631586 3.021931 5 6 0 -0.186428 -2.110837 2.462705 6 6 0 -0.258766 -2.422898 1.118772 7 1 0 -0.974576 -0.466928 -0.381526 8 1 0 0.794259 -0.866383 -0.393359 9 1 0 -0.741708 0.841022 1.625363 10 1 0 2.176159 -0.060274 1.643266 11 1 0 1.312853 0.894685 2.912411 12 1 0 0.985015 -1.341104 4.054440 13 1 0 1.918933 -1.990020 2.639928 14 1 0 -1.113387 -1.898535 2.971147 15 1 0 0.621048 -2.792780 0.625419 16 1 0 -1.186068 -2.747685 0.686345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383450 0.000000 3 C 2.412933 1.381956 0.000000 4 C 3.231730 2.798073 2.131903 0.000000 5 C 2.794325 2.763952 2.786902 1.379112 0.000000 6 C 2.135566 2.796009 3.203494 2.404506 1.381582 7 H 1.073718 2.116300 3.367325 4.093728 3.378352 8 H 1.073998 2.132677 2.728220 3.504865 3.266116 9 H 2.110288 1.077276 2.106945 3.320688 3.118165 10 H 2.713247 2.126626 1.074155 2.408647 3.233899 11 H 3.377078 2.128054 1.073821 2.550514 3.388693 12 H 4.105371 3.396728 2.567761 1.072607 2.120941 13 H 3.486808 3.260698 2.415444 1.075554 2.116258 14 H 3.297783 3.097858 3.312850 2.110518 1.078351 15 H 2.413067 3.232278 3.419332 2.687038 2.119594 16 H 2.550675 3.403607 4.090541 3.374996 2.135489 6 7 8 9 10 6 C 0.000000 7 H 2.566924 0.000000 8 H 2.412083 1.813418 0.000000 9 H 3.338120 2.406774 3.057723 0.000000 10 H 3.433067 3.767264 2.589846 3.053949 0.000000 11 H 4.085766 4.235131 3.781325 2.424993 1.807754 12 H 3.366811 4.927675 4.477127 3.693734 2.978777 13 H 2.691407 4.452122 3.424658 4.015365 2.187103 14 H 2.106330 3.648175 4.003044 3.074810 3.995446 15 H 1.074375 2.994920 2.186074 4.007682 3.304690 16 H 1.073484 2.527238 2.937133 3.736045 4.409359 11 12 13 14 15 11 H 0.000000 12 H 2.531889 0.000000 13 H 2.960254 1.814977 0.000000 14 H 3.700293 2.426427 3.051728 0.000000 15 H 4.393896 3.741393 2.527286 3.051291 0.000000 16 H 4.946396 4.246898 3.745874 2.438578 1.808704 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 -1.133078 1.153152 0.168466 2 6 0 -1.384059 -0.077412 -0.411753 3 6 0 -0.993510 -1.255585 0.195851 4 6 0 1.135493 -1.148513 0.166013 5 6 0 1.375681 0.074612 -0.424094 6 6 0 1.000052 1.252019 0.193470 7 1 0 -1.372819 2.038739 -0.389325 8 1 0 -1.174927 1.259904 1.236325 9 1 0 -1.554715 -0.101459 -1.475154 10 1 0 -0.999191 -1.323781 1.267824 11 1 0 -1.143200 -2.189467 -0.312627 12 1 0 1.384011 -2.045543 -0.366961 13 1 0 1.185317 -1.221533 1.237928 14 1 0 1.513453 0.099713 -1.493313 15 1 0 1.010576 1.299540 1.266742 16 1 0 1.148017 2.194251 -0.299149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5395768 3.7853900 2.3972107 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 229.2086359966 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) = -231.602484955 A.U. after 14 cycles Convg = 0.7805D-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 -0.003234194 0.002347141 0.002775185 2 6 0.003695117 -0.001248653 -0.001495853 3 6 -0.000635892 0.000969580 0.001915978 4 6 0.000384592 0.000162631 0.000000595 5 6 -0.002752390 -0.002039453 -0.003242921 6 6 -0.000496373 0.001005216 -0.000435356 7 1 0.000682386 -0.000736008 -0.002071495 8 1 0.000172378 0.000902961 0.000535421 9 1 0.000596958 -0.000413767 -0.000646085 10 1 -0.000358052 0.000682020 -0.001083673 11 1 0.000300476 0.000730516 -0.000336481 12 1 0.001313189 0.000626381 0.000805296 13 1 -0.000646527 0.000239226 0.001447574 14 1 0.001644994 -0.001562978 0.000343354 15 1 -0.000258561 -0.001334697 0.000682833 16 1 -0.000408102 -0.000330118 0.000805629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003695117 RMS 0.001397401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003096653 RMS 0.000776296 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 39 40 41 Eigenvalues --- -0.18994 -0.00009 0.00545 0.01458 0.01501 Eigenvalues --- 0.02092 0.02414 0.03067 0.03100 0.03677 Eigenvalues --- 0.04411 0.04841 0.05361 0.05636 0.05894 Eigenvalues --- 0.05998 0.06522 0.06783 0.07333 0.08829 Eigenvalues --- 0.09919 0.10604 0.11466 0.12608 0.13447 Eigenvalues --- 0.14198 0.17707 0.27183 0.32080 0.32424 Eigenvalues --- 0.32866 0.34528 0.36655 0.38142 0.38215 Eigenvalues --- 0.38633 0.38713 0.40086 0.40625 0.42592 Eigenvalues --- 0.47277 0.615911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.23041 -0.01483 0.02091 0.25951 -0.02515 R6 R7 R8 R9 R10 1 -0.51942 -0.00047 -0.00373 0.21049 0.02709 R11 R12 R13 R14 R15 1 -0.00463 -0.23589 0.02019 0.00122 0.00068 R16 A1 A2 A3 A4 1 0.53344 0.11092 -0.00025 -0.04557 0.04619 A5 A6 A7 A8 A9 1 -0.02672 -0.02049 0.02892 -0.04888 -0.00255 A10 A11 A12 A13 A14 1 0.13037 -0.04066 -0.00613 0.14317 -0.00450 A15 A16 A17 A18 A19 1 0.00743 -0.03976 -0.00820 -0.02875 -0.03812 A20 A21 A22 A23 A24 1 0.01035 0.01851 0.02137 0.01133 0.02096 A25 A26 A27 A28 A29 1 -0.11632 -0.02902 0.00899 -0.04226 -0.13356 A30 D1 D2 D3 D4 1 0.06198 -0.08119 -0.07311 0.04298 0.05106 D5 D6 D7 D8 D9 1 -0.06766 0.08956 -0.03609 -0.07707 0.08015 D10 D11 D12 D13 D14 1 -0.04550 -0.01116 -0.02225 0.00613 -0.00321 D15 D16 D17 D18 D19 1 -0.01431 0.01407 -0.01970 -0.03080 -0.00242 D20 D21 D22 D23 D24 1 -0.00303 0.01903 0.07169 0.09375 -0.09355 D25 D26 D27 D28 D29 1 -0.07150 -0.09267 0.03124 -0.11626 0.00766 D30 D31 D32 D33 D34 1 -0.01849 -0.01041 0.02744 0.04980 0.04906 D35 D36 D37 D38 D39 1 -0.03792 -0.01556 -0.01629 0.01027 0.03263 D40 D41 D42 1 0.03189 0.08385 0.06027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05782 -0.23041 0.00146 -0.18994 2 R2 0.00247 -0.01483 0.00014 -0.00009 3 R3 0.00237 0.02091 -0.00058 0.00545 4 R4 -0.02831 0.25951 0.00047 0.01458 5 R5 0.00000 -0.02515 -0.00089 0.01501 6 R6 0.35950 -0.51942 -0.00005 0.02092 7 R7 -0.00219 -0.00047 -0.00017 0.02414 8 R8 -0.00264 -0.00373 0.00065 0.03067 9 R9 -0.05712 0.21049 -0.00099 0.03100 10 R10 -0.00247 0.02709 0.00150 0.03677 11 R11 -0.00237 -0.00463 0.00120 0.04411 12 R12 0.02766 -0.23589 0.00025 0.04841 13 R13 0.00000 0.02019 -0.00090 0.05361 14 R14 0.00220 0.00122 -0.00037 0.05636 15 R15 0.00265 0.00068 0.00054 0.05894 16 R16 -0.35941 0.53344 0.00041 0.05998 17 A1 0.08864 0.11092 0.00164 0.06522 18 A2 0.09145 -0.00025 0.00050 0.06783 19 A3 -0.26116 -0.04557 -0.00094 0.07333 20 A4 -0.03204 0.04619 -0.00047 0.08829 21 A5 0.01479 -0.02672 -0.00058 0.09919 22 A6 -0.01974 -0.02049 0.00032 0.10604 23 A7 -0.01489 0.02892 -0.00107 0.11466 24 A8 -0.00825 -0.04888 -0.00097 0.12608 25 A9 0.02682 -0.00255 -0.00194 0.13447 26 A10 -0.03592 0.13037 0.00135 0.14198 27 A11 -0.02767 -0.04066 -0.00020 0.17707 28 A12 0.01929 -0.00613 0.00164 0.27183 29 A13 -0.12022 0.14317 -0.00090 0.32080 30 A14 0.06964 -0.00450 -0.00078 0.32424 31 A15 -0.09127 0.00743 0.00106 0.32866 32 A16 -0.08787 -0.03976 -0.00115 0.34528 33 A17 -0.09010 -0.00820 0.00095 0.36655 34 A18 0.26010 -0.02875 0.00007 0.38142 35 A19 0.03357 -0.03812 0.00051 0.38215 36 A20 -0.01518 0.01035 -0.00030 0.38633 37 A21 0.01977 0.01851 -0.00017 0.38713 38 A22 0.00359 0.02137 0.00006 0.40086 39 A23 -0.03014 0.01133 0.00054 0.40625 40 A24 -0.01546 0.02096 -0.00182 0.42592 41 A25 0.11895 -0.11632 0.00154 0.47277 42 A26 -0.06775 -0.02902 -0.00411 0.61591 43 A27 0.08891 0.00899 0.000001000.00000 44 A28 0.01309 -0.04226 0.000001000.00000 45 A29 0.04313 -0.13356 0.000001000.00000 46 A30 0.03297 0.06198 0.000001000.00000 47 D1 -0.01363 -0.08119 0.000001000.00000 48 D2 0.09896 -0.07311 0.000001000.00000 49 D3 -0.26029 0.04298 0.000001000.00000 50 D4 -0.14771 0.05106 0.000001000.00000 51 D5 0.11760 -0.06766 0.000001000.00000 52 D6 0.06277 0.08956 0.000001000.00000 53 D7 0.14978 -0.03609 0.000001000.00000 54 D8 0.01242 -0.07707 0.000001000.00000 55 D9 -0.04241 0.08015 0.000001000.00000 56 D10 0.04460 -0.04550 0.000001000.00000 57 D11 -0.01213 -0.01116 0.000001000.00000 58 D12 0.10343 -0.02225 0.000001000.00000 59 D13 -0.15146 0.00613 0.000001000.00000 60 D14 0.00948 -0.00321 0.000001000.00000 61 D15 0.12504 -0.01431 0.000001000.00000 62 D16 -0.12985 0.01407 0.000001000.00000 63 D17 0.00029 -0.01970 0.000001000.00000 64 D18 0.11585 -0.03080 0.000001000.00000 65 D19 -0.13904 -0.00242 0.000001000.00000 66 D20 0.05096 -0.00303 0.000001000.00000 67 D21 -0.06234 0.01903 0.000001000.00000 68 D22 0.01349 0.07169 0.000001000.00000 69 D23 -0.09982 0.09375 0.000001000.00000 70 D24 0.25876 -0.09355 0.000001000.00000 71 D25 0.14545 -0.07150 0.000001000.00000 72 D26 -0.05862 -0.09267 0.000001000.00000 73 D27 -0.15517 0.03124 0.000001000.00000 74 D28 0.04653 -0.11626 0.000001000.00000 75 D29 -0.05002 0.00766 0.000001000.00000 76 D30 -0.04961 -0.01849 0.000001000.00000 77 D31 0.06297 -0.01041 0.000001000.00000 78 D32 0.01077 0.02744 0.000001000.00000 79 D33 -0.00727 0.04980 0.000001000.00000 80 D34 -0.00395 0.04906 0.000001000.00000 81 D35 -0.10450 -0.03792 0.000001000.00000 82 D36 -0.12253 -0.01556 0.000001000.00000 83 D37 -0.11921 -0.01629 0.000001000.00000 84 D38 0.15131 0.01027 0.000001000.00000 85 D39 0.13327 0.03263 0.000001000.00000 86 D40 0.13659 0.03189 0.000001000.00000 87 D41 -0.11868 0.08385 0.000001000.00000 88 D42 -0.01353 0.06027 0.000001000.00000 RFO step: Lambda0=1.126369592D-05 Lambda=-5.23281550D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.03096825 RMS(Int)= 0.00077081 Iteration 2 RMS(Cart)= 0.00082872 RMS(Int)= 0.00027424 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00027424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61434 -0.00113 0.00000 -0.00291 -0.00298 2.61136 R2 2.02903 0.00044 0.00000 0.00299 0.00299 2.03202 R3 2.02956 -0.00043 0.00000 -0.00046 -0.00046 2.02911 R4 2.61152 -0.00068 0.00000 -0.00529 -0.00539 2.60613 R5 2.03576 -0.00091 0.00000 -0.00020 -0.00020 2.03556 R6 4.02871 0.00148 0.00000 0.00653 0.00669 4.03540 R7 2.02986 -0.00010 0.00000 0.00048 0.00048 2.03034 R8 2.02923 0.00019 0.00000 0.00096 0.00096 2.03019 R9 2.60614 0.00310 0.00000 0.01183 0.01200 2.61814 R10 2.02693 0.00095 0.00000 0.00603 0.00603 2.03296 R11 2.03250 -0.00116 0.00000 -0.00523 -0.00523 2.02727 R12 2.61081 -0.00110 0.00000 0.00593 0.00591 2.61673 R13 2.03779 -0.00156 0.00000 -0.00598 -0.00598 2.03181 R14 2.03028 -0.00007 0.00000 0.00188 0.00188 2.03216 R15 2.02859 0.00013 0.00000 0.00108 0.00108 2.02967 R16 4.03564 0.00171 0.00000 -0.03117 -0.03132 4.00432 A1 2.06605 0.00129 0.00000 0.01035 0.01015 2.07620 A2 2.09249 -0.00119 0.00000 -0.00430 -0.00417 2.08832 A3 2.01069 -0.00045 0.00000 -0.01592 -0.01592 1.99477 A4 2.12076 0.00175 0.00000 0.03188 0.03167 2.15243 A5 2.05171 -0.00126 0.00000 -0.02421 -0.02412 2.02760 A6 2.04850 -0.00043 0.00000 -0.01375 -0.01371 2.03480 A7 1.80622 -0.00068 0.00000 -0.01699 -0.01719 1.78902 A8 2.08450 -0.00075 0.00000 -0.00457 -0.00452 2.07998 A9 2.08731 0.00017 0.00000 -0.01237 -0.01238 2.07493 A10 1.59324 0.00060 0.00000 0.04031 0.04032 1.63356 A11 1.74798 0.00103 0.00000 0.01272 0.01267 1.76066 A12 2.00051 0.00012 0.00000 0.00077 0.00014 2.00065 A13 1.79718 0.00037 0.00000 0.01987 0.01985 1.81704 A14 1.76841 -0.00030 0.00000 -0.00592 -0.00631 1.76210 A15 1.59970 -0.00016 0.00000 -0.02428 -0.02437 1.57533 A16 2.08145 0.00067 0.00000 0.02456 0.02445 2.10589 A17 2.06984 0.00002 0.00000 -0.01721 -0.01701 2.05283 A18 2.01275 -0.00070 0.00000 -0.00433 -0.00445 2.00829 A19 2.11438 0.00067 0.00000 -0.02231 -0.02247 2.09191 A20 2.05687 -0.00095 0.00000 0.00439 0.00447 2.06135 A21 2.04667 0.00030 0.00000 0.02255 0.02259 2.06925 A22 2.07324 -0.00028 0.00000 -0.04160 -0.04237 2.03088 A23 2.10066 -0.00036 0.00000 0.00847 0.00788 2.10854 A24 2.00232 0.00011 0.00000 -0.00142 -0.00278 1.99954 A25 1.80010 0.00061 0.00000 0.00772 0.00692 1.80702 A26 1.76290 -0.00028 0.00000 0.01848 0.01867 1.78157 A27 1.59348 0.00017 0.00000 -0.00867 -0.00850 1.58498 A28 1.79968 -0.00062 0.00000 0.00913 0.00874 1.80842 A29 1.59433 0.00065 0.00000 0.04044 0.04106 1.63539 A30 1.74461 0.00115 0.00000 0.02104 0.02106 1.76567 D1 3.04044 0.00060 0.00000 -0.00565 -0.00583 3.03461 D2 0.28026 0.00055 0.00000 0.01571 0.01563 0.29590 D3 -0.61929 -0.00024 0.00000 -0.03099 -0.03099 -0.65028 D4 2.90372 -0.00030 0.00000 -0.00964 -0.00952 2.89419 D5 -1.14572 0.00062 0.00000 0.00736 0.00753 -1.13819 D6 0.58763 0.00067 0.00000 0.04367 0.04367 0.63129 D7 -3.06842 -0.00027 0.00000 0.00911 0.00921 -3.05921 D8 1.61513 0.00050 0.00000 -0.01616 -0.01613 1.59900 D9 -2.93471 0.00055 0.00000 0.02015 0.02001 -2.91470 D10 -0.30757 -0.00039 0.00000 -0.01441 -0.01445 -0.32202 D11 0.02193 -0.00009 0.00000 0.01464 0.01465 0.03658 D12 -2.14038 -0.00084 0.00000 -0.01780 -0.01777 -2.15815 D13 2.11400 -0.00005 0.00000 -0.00680 -0.00694 2.10706 D14 -2.08505 0.00064 0.00000 0.01048 0.01073 -2.07432 D15 2.03583 -0.00012 0.00000 -0.02196 -0.02169 2.01414 D16 0.00702 0.00067 0.00000 -0.01096 -0.01086 -0.00385 D17 2.18577 0.00027 0.00000 -0.00011 -0.00027 2.18550 D18 0.02346 -0.00049 0.00000 -0.03255 -0.03269 -0.00923 D19 -2.00535 0.00031 0.00000 -0.02156 -0.02186 -2.02721 D20 1.13633 -0.00044 0.00000 -0.02526 -0.02560 1.11073 D21 -1.61465 -0.00054 0.00000 -0.04375 -0.04401 -1.65867 D22 3.07537 -0.00025 0.00000 -0.00751 -0.00739 3.06798 D23 0.32438 -0.00035 0.00000 -0.02599 -0.02580 0.29858 D24 -0.59447 -0.00047 0.00000 -0.00271 -0.00280 -0.59727 D25 2.93773 -0.00057 0.00000 -0.02119 -0.02121 2.91651 D26 0.55981 0.00117 0.00000 0.02629 0.02574 0.58555 D27 -3.08730 0.00004 0.00000 -0.05028 -0.05006 -3.13736 D28 -2.97020 0.00100 0.00000 0.04085 0.04030 -2.92990 D29 -0.33412 -0.00014 0.00000 -0.03572 -0.03550 -0.36962 D30 1.11323 -0.00005 0.00000 -0.03802 -0.03829 1.07495 D31 -1.64694 -0.00010 0.00000 -0.01667 -0.01682 -1.66377 D32 0.03770 0.00073 0.00000 0.07067 0.07063 0.10832 D33 -2.05680 0.00094 0.00000 0.10100 0.10109 -1.95571 D34 2.21232 0.00056 0.00000 0.09184 0.09166 2.30397 D35 -2.10660 -0.00081 0.00000 0.04892 0.04882 -2.05778 D36 2.08209 -0.00060 0.00000 0.07925 0.07928 2.16137 D37 0.06802 -0.00097 0.00000 0.07008 0.06985 0.13787 D38 2.15203 -0.00036 0.00000 0.06500 0.06498 2.21701 D39 0.05754 -0.00015 0.00000 0.09534 0.09544 0.15297 D40 -1.95654 -0.00052 0.00000 0.08617 0.08601 -1.87053 D41 -1.16719 0.00087 0.00000 -0.01367 -0.01344 -1.18063 D42 1.58598 0.00069 0.00000 0.00090 0.00112 1.58710 Item Value Threshold Converged? Maximum Force 0.003097 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.095517 0.001800 NO RMS Displacement 0.030914 0.001200 NO Predicted change in Energy=-2.733511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076941 -0.518262 0.175123 2 6 0 0.157375 0.341792 1.231045 3 6 0 1.260040 0.248321 2.054039 4 6 0 0.953157 -1.627734 3.026846 5 6 0 -0.213026 -2.115463 2.459713 6 6 0 -0.250150 -2.413027 1.107860 7 1 0 -1.006973 -0.444875 -0.359594 8 1 0 0.747007 -0.868396 -0.417725 9 1 0 -0.705879 0.842327 1.636697 10 1 0 2.203660 -0.047228 1.633821 11 1 0 1.333163 0.906001 2.900382 12 1 0 0.977430 -1.328811 4.059995 13 1 0 1.884869 -1.988339 2.636018 14 1 0 -1.140652 -1.930977 2.971090 15 1 0 0.661090 -2.786565 0.675965 16 1 0 -1.147157 -2.788237 0.651583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381871 0.000000 3 C 2.430122 1.379104 0.000000 4 C 3.228677 2.781583 2.135442 0.000000 5 C 2.790864 2.772169 2.814599 1.385461 0.000000 6 C 2.118994 2.787522 3.202921 2.397319 1.384712 7 H 1.075300 2.122424 3.383119 4.087694 3.371900 8 H 1.073756 2.128535 2.760413 3.533293 3.279708 9 H 2.093553 1.077170 2.095675 3.284223 3.109467 10 H 2.747874 2.121521 1.074408 2.449954 3.286345 11 H 3.382891 2.118371 1.074330 2.565193 3.422592 12 H 4.106205 3.386202 2.567309 1.075798 2.144040 13 H 3.473590 3.222995 2.394110 1.072786 2.109125 14 H 3.308274 3.142946 3.369517 2.116388 1.075189 15 H 2.437362 3.216902 3.386498 2.637202 2.096715 16 H 2.554440 3.440154 4.120943 3.376383 2.143493 6 7 8 9 10 6 C 0.000000 7 H 2.569013 0.000000 8 H 2.389062 1.805325 0.000000 9 H 3.329368 2.394311 3.042713 0.000000 10 H 3.448887 3.800000 2.646695 3.042489 0.000000 11 H 4.090961 4.234211 3.808135 2.399718 1.808477 12 H 3.376030 4.924629 4.507222 3.663297 3.005398 13 H 2.659686 4.440577 3.445917 3.965261 2.207699 14 H 2.120611 3.649634 4.021989 3.108191 4.064630 15 H 1.075371 3.055868 2.209731 3.995056 3.286484 16 H 1.074055 2.556067 2.901218 3.787634 4.439133 11 12 13 14 15 11 H 0.000000 12 H 2.542761 0.000000 13 H 2.958289 1.812770 0.000000 14 H 3.764732 2.456539 3.044559 0.000000 15 H 4.362884 3.698213 2.444710 3.040708 0.000000 16 H 4.985627 4.273297 3.710930 2.472863 1.808412 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 -1.060184 1.222993 0.138441 2 6 0 -1.383302 -0.008073 -0.399738 3 6 0 -1.068829 -1.206158 0.206585 4 6 0 1.065852 -1.206862 0.149580 5 6 0 1.388659 0.010217 -0.428361 6 6 0 1.057079 1.189485 0.217247 7 1 0 -1.249795 2.109776 -0.439429 8 1 0 -1.112668 1.368549 1.200990 9 1 0 -1.542681 -0.033979 -1.464737 10 1 0 -1.107655 -1.277022 1.277950 11 1 0 -1.285770 -2.122330 -0.310860 12 1 0 1.256275 -2.128959 -0.370824 13 1 0 1.099275 -1.273667 1.219762 14 1 0 1.564615 0.036638 -1.488725 15 1 0 1.086235 1.169940 1.292045 16 1 0 1.296525 2.141440 -0.218690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5335809 3.7864689 2.3923130 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 229.1062142985 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) = -231.601976766 A.U. after 13 cycles Convg = 0.5077D-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 0.001913433 -0.004374396 -0.002132653 2 6 -0.003779563 0.002656889 0.002344464 3 6 -0.000772110 0.003674110 -0.002735438 4 6 -0.003402623 -0.002372915 -0.000889728 5 6 0.004485061 0.002163132 0.002455838 6 6 0.000380610 -0.001459953 0.002328178 7 1 0.000791570 -0.000014755 0.000313131 8 1 0.001124788 0.000784346 -0.000129910 9 1 0.000316939 0.000659746 0.000292059 10 1 -0.000167646 -0.002265884 0.000776622 11 1 0.000539666 -0.000480593 0.000161334 12 1 -0.000874934 -0.000949304 -0.001573810 13 1 0.001797783 -0.000182700 0.001241676 14 1 -0.000641296 -0.000335194 -0.000104338 15 1 -0.000990406 0.001059608 -0.003100445 16 1 -0.000721273 0.001437863 0.000753020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004485061 RMS 0.001860776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004017132 RMS 0.000942396 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 31 32 33 34 35 36 40 41 42 Eigenvalues --- -0.18514 0.00184 0.00533 0.01381 0.01541 Eigenvalues --- 0.02015 0.02401 0.03004 0.03197 0.04055 Eigenvalues --- 0.04511 0.04879 0.05273 0.05651 0.05904 Eigenvalues --- 0.06004 0.06525 0.06797 0.07308 0.08875 Eigenvalues --- 0.09943 0.10613 0.11535 0.12652 0.13520 Eigenvalues --- 0.14205 0.17810 0.27149 0.32127 0.32436 Eigenvalues --- 0.32819 0.34562 0.36668 0.38142 0.38222 Eigenvalues --- 0.38634 0.38715 0.40086 0.40637 0.42632 Eigenvalues --- 0.47296 0.613661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22934 -0.01548 0.02151 0.25959 -0.02638 R6 R7 R8 R9 R10 1 -0.50866 -0.00063 -0.00434 0.20511 0.02557 R11 R12 R13 R14 R15 1 -0.00258 -0.23631 0.02122 0.00084 0.00034 R16 A1 A2 A3 A4 1 0.54321 0.11786 -0.00072 -0.04786 0.04032 A5 A6 A7 A8 A9 1 -0.02452 -0.01726 0.02885 -0.04957 -0.00041 A10 A11 A12 A13 A14 1 0.12267 -0.04606 -0.00516 0.13929 -0.00847 A15 A16 A17 A18 A19 1 0.01289 -0.04280 0.00176 -0.03357 -0.03467 A20 A21 A22 A23 A24 1 0.01031 0.01540 0.03328 0.00974 0.02635 A25 A26 A27 A28 A29 1 -0.11882 -0.03691 0.01588 -0.04253 -0.14831 A30 D1 D2 D3 D4 1 0.06020 -0.07392 -0.06475 0.05146 0.06062 D5 D6 D7 D8 D9 1 -0.07357 0.07388 -0.03634 -0.08423 0.06321 D10 D11 D12 D13 D14 1 -0.04700 -0.00653 -0.01353 0.01886 0.00297 D15 D16 D17 D18 D19 1 -0.00403 0.02836 -0.01415 -0.02114 0.01124 D20 D21 D22 D23 D24 1 0.00020 0.02308 0.07088 0.09377 -0.09392 D25 D26 D27 D28 D29 1 -0.07104 -0.09863 0.03695 -0.12275 0.01283 D30 D31 D32 D33 D34 1 -0.00267 0.00649 0.01183 0.03153 0.03142 D35 D36 D37 D38 D39 1 -0.05303 -0.03333 -0.03344 -0.00336 0.01634 D40 D41 D42 1 0.01623 0.08667 0.06254 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05905 -0.22934 -0.00327 -0.18514 2 R2 0.00250 -0.01548 -0.00148 0.00184 3 R3 0.00241 0.02151 0.00097 0.00533 4 R4 -0.02773 0.25959 -0.00056 0.01381 5 R5 0.00000 -0.02638 0.00093 0.01541 6 R6 0.36031 -0.50866 0.00081 0.02015 7 R7 -0.00217 -0.00063 -0.00006 0.02401 8 R8 -0.00262 -0.00434 0.00048 0.03004 9 R9 -0.05824 0.20511 0.00077 0.03197 10 R10 -0.00246 0.02557 0.00123 0.04055 11 R11 -0.00233 -0.00258 -0.00242 0.04511 12 R12 0.02813 -0.23631 0.00116 0.04879 13 R13 0.00001 0.02122 0.00184 0.05273 14 R14 0.00222 0.00084 0.00037 0.05651 15 R15 0.00268 0.00034 -0.00085 0.05904 16 R16 -0.35760 0.54321 -0.00083 0.06004 17 A1 0.08784 0.11786 -0.00264 0.06525 18 A2 0.09274 -0.00072 -0.00128 0.06797 19 A3 -0.26505 -0.04786 -0.00033 0.07308 20 A4 -0.03518 0.04032 0.00091 0.08875 21 A5 0.01626 -0.02452 0.00025 0.09943 22 A6 -0.01983 -0.01726 -0.00002 0.10613 23 A7 -0.01836 0.02885 0.00159 0.11535 24 A8 -0.00848 -0.04957 0.00219 0.12652 25 A9 0.02878 -0.00041 0.00216 0.13520 26 A10 -0.03456 0.12267 -0.00045 0.14205 27 A11 -0.02661 -0.04606 -0.00153 0.17810 28 A12 0.02089 -0.00516 -0.00184 0.27149 29 A13 -0.11769 0.13929 0.00141 0.32127 30 A14 0.06830 -0.00847 0.00218 0.32436 31 A15 -0.09296 0.01289 -0.00035 0.32819 32 A16 -0.08516 -0.04280 0.00147 0.34562 33 A17 -0.08942 0.00176 -0.00063 0.36668 34 A18 0.25766 -0.03357 0.00009 0.38142 35 A19 0.03370 -0.03467 -0.00059 0.38222 36 A20 -0.01582 0.01031 0.00029 0.38634 37 A21 0.01831 0.01540 0.00025 0.38715 38 A22 0.00337 0.03328 0.00028 0.40086 39 A23 -0.03237 0.00974 -0.00098 0.40637 40 A24 -0.01916 0.02635 0.00283 0.42632 41 A25 0.12127 -0.11882 -0.00068 0.47296 42 A26 -0.07058 -0.03691 -0.00103 0.61366 43 A27 0.08843 0.01588 0.000001000.00000 44 A28 0.00842 -0.04253 0.000001000.00000 45 A29 0.04439 -0.14831 0.000001000.00000 46 A30 0.03626 0.06020 0.000001000.00000 47 D1 -0.01096 -0.07392 0.000001000.00000 48 D2 0.10171 -0.06475 0.000001000.00000 49 D3 -0.26165 0.05146 0.000001000.00000 50 D4 -0.14898 0.06062 0.000001000.00000 51 D5 0.11711 -0.07357 0.000001000.00000 52 D6 0.06168 0.07388 0.000001000.00000 53 D7 0.14933 -0.03634 0.000001000.00000 54 D8 0.01163 -0.08423 0.000001000.00000 55 D9 -0.04380 0.06321 0.000001000.00000 56 D10 0.04385 -0.04700 0.000001000.00000 57 D11 -0.01412 -0.00653 0.000001000.00000 58 D12 0.09938 -0.01353 0.000001000.00000 59 D13 -0.15080 0.01886 0.000001000.00000 60 D14 0.00877 0.00297 0.000001000.00000 61 D15 0.12227 -0.00403 0.000001000.00000 62 D16 -0.12791 0.02836 0.000001000.00000 63 D17 0.00001 -0.01415 0.000001000.00000 64 D18 0.11351 -0.02114 0.000001000.00000 65 D19 -0.13667 0.01124 0.000001000.00000 66 D20 0.05199 0.00020 0.000001000.00000 67 D21 -0.05827 0.02308 0.000001000.00000 68 D22 0.00775 0.07088 0.000001000.00000 69 D23 -0.10251 0.09377 0.000001000.00000 70 D24 0.25658 -0.09392 0.000001000.00000 71 D25 0.14631 -0.07104 0.000001000.00000 72 D26 -0.05960 -0.09863 0.000001000.00000 73 D27 -0.15322 0.03695 0.000001000.00000 74 D28 0.04398 -0.12275 0.000001000.00000 75 D29 -0.04964 0.01283 0.000001000.00000 76 D30 -0.05052 -0.00267 0.000001000.00000 77 D31 0.06215 0.00649 0.000001000.00000 78 D32 0.01269 0.01183 0.000001000.00000 79 D33 -0.00631 0.03153 0.000001000.00000 80 D34 -0.00375 0.03142 0.000001000.00000 81 D35 -0.10530 -0.05303 0.000001000.00000 82 D36 -0.12430 -0.03333 0.000001000.00000 83 D37 -0.12174 -0.03344 0.000001000.00000 84 D38 0.15418 -0.00336 0.000001000.00000 85 D39 0.13517 0.01634 0.000001000.00000 86 D40 0.13774 0.01623 0.000001000.00000 87 D41 -0.11728 0.08667 0.000001000.00000 88 D42 -0.01370 0.06254 0.000001000.00000 RFO step: Lambda0=5.760426706D-05 Lambda=-1.50706687D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.03197654 RMS(Int)= 0.00063221 Iteration 2 RMS(Cart)= 0.00071726 RMS(Int)= 0.00016009 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00228 0.00000 -0.00163 -0.00175 2.60961 R2 2.03202 -0.00084 0.00000 -0.00083 -0.00083 2.03119 R3 2.02911 0.00068 0.00000 -0.00001 -0.00001 2.02910 R4 2.60613 -0.00036 0.00000 0.00080 0.00072 2.60685 R5 2.03556 0.00016 0.00000 -0.00136 -0.00136 2.03420 R6 4.03540 0.00190 0.00000 0.01904 0.01913 4.05454 R7 2.03034 0.00017 0.00000 -0.00017 -0.00017 2.03017 R8 2.03019 -0.00013 0.00000 -0.00071 -0.00071 2.02948 R9 2.61814 -0.00402 0.00000 -0.00413 -0.00400 2.61414 R10 2.03296 -0.00179 0.00000 -0.00059 -0.00059 2.03237 R11 2.02727 0.00117 0.00000 0.00027 0.00027 2.02754 R12 2.61673 0.00028 0.00000 -0.00124 -0.00116 2.61556 R13 2.03181 0.00045 0.00000 0.00159 0.00159 2.03340 R14 2.03216 0.00004 0.00000 -0.00099 -0.00099 2.03116 R15 2.02967 -0.00022 0.00000 -0.00002 -0.00002 2.02965 R16 4.00432 -0.00089 0.00000 0.02725 0.02715 4.03147 A1 2.07620 -0.00114 0.00000 0.01752 0.01759 2.09378 A2 2.08832 0.00070 0.00000 -0.01220 -0.01214 2.07617 A3 1.99477 0.00020 0.00000 0.00157 0.00152 1.99629 A4 2.15243 -0.00161 0.00000 -0.01864 -0.01901 2.13342 A5 2.02760 0.00149 0.00000 0.01037 0.01051 2.03811 A6 2.03480 0.00002 0.00000 0.01097 0.01115 2.04595 A7 1.78902 0.00065 0.00000 -0.00074 -0.00110 1.78792 A8 2.07998 0.00081 0.00000 -0.00682 -0.00686 2.07312 A9 2.07493 -0.00014 0.00000 0.01206 0.01209 2.08702 A10 1.63356 -0.00202 0.00000 -0.01319 -0.01324 1.62032 A11 1.76066 -0.00013 0.00000 -0.00415 -0.00391 1.75675 A12 2.00065 0.00008 0.00000 0.00371 0.00362 2.00427 A13 1.81704 -0.00020 0.00000 -0.01200 -0.01210 1.80493 A14 1.76210 0.00064 0.00000 -0.00542 -0.00546 1.75664 A15 1.57533 0.00009 0.00000 0.00832 0.00831 1.58364 A16 2.10589 -0.00062 0.00000 -0.00873 -0.00885 2.09705 A17 2.05283 0.00075 0.00000 0.01690 0.01694 2.06977 A18 2.00829 -0.00036 0.00000 -0.00232 -0.00231 2.00598 A19 2.09191 0.00021 0.00000 0.01758 0.01750 2.10941 A20 2.06135 0.00049 0.00000 -0.00907 -0.00901 2.05233 A21 2.06925 -0.00067 0.00000 -0.01071 -0.01070 2.05855 A22 2.03088 0.00117 0.00000 0.02141 0.02136 2.05223 A23 2.10854 -0.00020 0.00000 -0.01250 -0.01246 2.09608 A24 1.99954 -0.00010 0.00000 0.00360 0.00348 2.00302 A25 1.80702 -0.00014 0.00000 -0.00639 -0.00721 1.79981 A26 1.78157 0.00039 0.00000 -0.01481 -0.01438 1.76719 A27 1.58498 0.00036 0.00000 0.00658 0.00681 1.59179 A28 1.80842 0.00112 0.00000 -0.00647 -0.00702 1.80140 A29 1.63539 -0.00201 0.00000 -0.01506 -0.01477 1.62062 A30 1.76567 -0.00076 0.00000 0.00029 0.00042 1.76609 D1 3.03461 -0.00042 0.00000 0.03962 0.03935 3.07396 D2 0.29590 -0.00018 0.00000 0.02901 0.02890 0.32479 D3 -0.65028 -0.00084 0.00000 0.05404 0.05407 -0.59621 D4 2.89419 -0.00060 0.00000 0.04344 0.04361 2.93781 D5 -1.13819 0.00052 0.00000 -0.01537 -0.01511 -1.15329 D6 0.63129 -0.00121 0.00000 -0.03389 -0.03380 0.59750 D7 -3.05921 0.00030 0.00000 -0.01507 -0.01488 -3.07409 D8 1.59900 0.00059 0.00000 -0.00489 -0.00478 1.59421 D9 -2.91470 -0.00114 0.00000 -0.02341 -0.02348 -2.93818 D10 -0.32202 0.00037 0.00000 -0.00460 -0.00456 -0.32658 D11 0.03658 0.00010 0.00000 -0.01847 -0.01841 0.01817 D12 -2.15815 0.00059 0.00000 -0.00128 -0.00132 -2.15947 D13 2.10706 0.00087 0.00000 -0.00018 -0.00020 2.10686 D14 -2.07432 -0.00029 0.00000 -0.00728 -0.00720 -2.08152 D15 2.01414 0.00020 0.00000 0.00991 0.00989 2.02402 D16 -0.00385 0.00049 0.00000 0.01100 0.01101 0.00716 D17 2.18550 0.00014 0.00000 -0.00721 -0.00717 2.17834 D18 -0.00923 0.00063 0.00000 0.00998 0.00993 0.00070 D19 -2.02721 0.00092 0.00000 0.01107 0.01105 -2.01616 D20 1.11073 -0.00024 0.00000 0.02057 0.02033 1.13106 D21 -1.65867 -0.00019 0.00000 0.02945 0.02928 -1.62939 D22 3.06798 0.00011 0.00000 0.00029 0.00026 3.06823 D23 0.29858 0.00016 0.00000 0.00917 0.00920 0.30778 D24 -0.59727 -0.00048 0.00000 0.01205 0.01200 -0.58527 D25 2.91651 -0.00043 0.00000 0.02092 0.02095 2.93747 D26 0.58555 -0.00114 0.00000 0.00668 0.00656 0.59211 D27 -3.13736 0.00042 0.00000 0.03120 0.03129 -3.10607 D28 -2.92990 -0.00095 0.00000 -0.00185 -0.00203 -2.93194 D29 -0.36962 0.00061 0.00000 0.02266 0.02269 -0.34693 D30 1.07495 -0.00026 0.00000 0.05394 0.05386 1.12881 D31 -1.66377 -0.00002 0.00000 0.04334 0.04341 -1.62036 D32 0.10832 -0.00140 0.00000 -0.06674 -0.06672 0.04160 D33 -1.95571 -0.00223 0.00000 -0.08321 -0.08321 -2.03892 D34 2.30397 -0.00149 0.00000 -0.08320 -0.08322 2.22075 D35 -2.05778 -0.00025 0.00000 -0.07706 -0.07706 -2.13484 D36 2.16137 -0.00108 0.00000 -0.09353 -0.09355 2.06782 D37 0.13787 -0.00034 0.00000 -0.09352 -0.09356 0.04431 D38 2.21701 -0.00058 0.00000 -0.07856 -0.07856 2.13845 D39 0.15297 -0.00141 0.00000 -0.09503 -0.09505 0.05792 D40 -1.87053 -0.00068 0.00000 -0.09502 -0.09505 -1.96558 D41 -1.18063 0.00018 0.00000 0.02047 0.02057 -1.16006 D42 1.58710 0.00038 0.00000 0.01194 0.01198 1.59908 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.104727 0.001800 NO RMS Displacement 0.032068 0.001200 NO Predicted change in Energy=-6.918487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053444 -0.516140 0.171529 2 6 0 0.136854 0.340740 1.237623 3 6 0 1.243976 0.261583 2.056763 4 6 0 0.971905 -1.636494 3.019440 5 6 0 -0.199628 -2.114815 2.460552 6 6 0 -0.270613 -2.418623 1.112077 7 1 0 -0.958900 -0.462715 -0.405203 8 1 0 0.802426 -0.860254 -0.378031 9 1 0 -0.741032 0.815681 1.640728 10 1 0 2.184750 -0.030564 1.628092 11 1 0 1.318869 0.908434 2.910782 12 1 0 0.995763 -1.340309 4.053062 13 1 0 1.907678 -1.985189 2.627115 14 1 0 -1.119328 -1.911272 2.980703 15 1 0 0.613232 -2.811359 0.643176 16 1 0 -1.195495 -2.758176 0.684450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380946 0.000000 3 C 2.417076 1.379484 0.000000 4 C 3.227558 2.789559 2.145568 0.000000 5 C 2.795847 2.763788 2.809680 1.383343 0.000000 6 C 2.133363 2.792110 3.220235 2.406992 1.384096 7 H 1.074860 2.131922 3.382092 4.102919 3.393889 8 H 1.073752 2.120309 2.716929 3.489138 3.261226 9 H 2.098826 1.076451 2.102467 3.293656 3.090799 10 H 2.714198 2.117596 1.074321 2.446600 3.274500 11 H 3.378780 2.125770 1.073952 2.570768 3.413001 12 H 4.104435 3.389742 2.571551 1.075485 2.136564 13 H 3.469006 3.236735 2.411179 1.072929 2.117848 14 H 3.312697 3.112536 3.340684 2.109564 1.076028 15 H 2.436173 3.242843 3.440790 2.674993 2.109211 16 H 2.567897 3.418249 4.117426 3.377569 2.135463 6 7 8 9 10 6 C 0.000000 7 H 2.569330 0.000000 8 H 2.408392 1.805836 0.000000 9 H 3.310815 2.422312 3.044078 0.000000 10 H 3.463800 3.768764 2.573662 3.045734 0.000000 11 H 4.102572 4.250180 3.769782 2.421742 1.810182 12 H 3.378736 4.946413 4.461212 3.672071 3.001600 13 H 2.688522 4.441863 3.393812 3.979133 2.212550 14 H 2.114116 3.686247 4.009847 3.061849 4.035289 15 H 1.074845 3.014436 2.210310 3.998070 3.342537 16 H 1.074042 2.551952 2.953415 3.727393 4.444815 11 12 13 14 15 11 H 0.000000 12 H 2.542842 0.000000 13 H 2.966516 1.811293 0.000000 14 H 3.728329 2.439172 3.048484 0.000000 15 H 4.413255 3.733315 2.508816 3.045646 0.000000 16 H 4.972183 4.261397 3.741809 2.448638 1.809979 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 -1.055497 1.222355 0.162042 2 6 0 -1.378307 0.009985 -0.414989 3 6 0 -1.087476 -1.194328 0.191660 4 6 0 1.057852 -1.217078 0.169032 5 6 0 1.385403 -0.009788 -0.421558 6 6 0 1.077336 1.189677 0.196585 7 1 0 -1.242648 2.137119 -0.370410 8 1 0 -1.093922 1.315930 1.231018 9 1 0 -1.517626 0.002747 -1.482362 10 1 0 -1.130031 -1.257276 1.263290 11 1 0 -1.301213 -2.112393 -0.322973 12 1 0 1.241319 -2.140326 -0.351181 13 1 0 1.082169 -1.288396 1.239313 14 1 0 1.544216 -0.002451 -1.485777 15 1 0 1.113956 1.220026 1.270377 16 1 0 1.307913 2.120081 -0.287925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5316410 3.7745629 2.3894962 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 228.9921565317 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) = -231.602536158 A.U. after 12 cycles Convg = 0.4642D-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 0.000981113 -0.004146239 -0.001410006 2 6 -0.001677722 0.001839394 0.000963192 3 6 -0.001266090 0.001702531 -0.001560611 4 6 -0.002853381 -0.000710729 -0.000006926 5 6 0.003438662 0.001155810 0.001152653 6 6 0.000159556 -0.000058367 0.001963273 7 1 0.000271959 0.000435974 0.001100299 8 1 0.000752658 0.000619909 -0.000612856 9 1 0.000414076 0.001447504 -0.000078425 10 1 0.000155231 -0.001106535 0.000757123 11 1 0.000055172 -0.000267093 0.000058396 12 1 -0.000428994 -0.000739989 -0.001248874 13 1 0.001018773 -0.000642909 0.000374280 14 1 -0.000241937 -0.000943636 0.000055225 15 1 -0.000619755 0.000599463 -0.001676566 16 1 -0.000159320 0.000814912 0.000169824 ------------------------------------------------------------------- Cartesian Forces: Max 0.004146239 RMS 0.001269062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003099782 RMS 0.000708274 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 Eigenvalues --- -0.18114 0.00221 0.00940 0.01296 0.01510 Eigenvalues --- 0.02178 0.02379 0.03041 0.03158 0.04097 Eigenvalues --- 0.04510 0.04901 0.05461 0.05687 0.05920 Eigenvalues --- 0.06030 0.06766 0.06978 0.07424 0.08914 Eigenvalues --- 0.09920 0.10650 0.11562 0.12658 0.13731 Eigenvalues --- 0.14284 0.18016 0.27232 0.32156 0.32623 Eigenvalues --- 0.32856 0.34608 0.36703 0.38143 0.38227 Eigenvalues --- 0.38636 0.38717 0.40088 0.40677 0.42905 Eigenvalues --- 0.47353 0.612311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.22222 -0.01579 0.02132 0.25655 -0.02599 R6 R7 R8 R9 R10 1 -0.52542 -0.00057 -0.00432 0.20271 0.02308 R11 R12 R13 R14 R15 1 -0.00054 -0.23849 0.02272 0.00057 -0.00004 R16 A1 A2 A3 A4 1 0.53078 0.10068 0.00286 -0.03614 0.03257 A5 A6 A7 A8 A9 1 -0.01990 -0.01504 0.03628 -0.04979 0.00238 A10 A11 A12 A13 A14 1 0.12554 -0.05321 -0.00728 0.13997 0.00122 A15 A16 A17 A18 A19 1 0.01003 -0.04780 -0.00155 -0.02707 -0.02841 A20 A21 A22 A23 A24 1 0.00889 0.01082 0.03577 0.01312 0.02314 A25 A26 A27 A28 A29 1 -0.11566 -0.03355 0.01216 -0.04205 -0.15200 A30 D1 D2 D3 D4 1 0.05470 -0.08997 -0.07917 0.03975 0.05055 D5 D6 D7 D8 D9 1 -0.06884 0.08564 -0.02919 -0.08065 0.07383 D10 D11 D12 D13 D14 1 -0.04100 -0.00534 -0.00844 0.01697 0.00400 D15 D16 D17 D18 D19 1 0.00091 0.02631 -0.01000 -0.01309 0.01231 D20 D21 D22 D23 D24 1 -0.00489 0.01771 0.07367 0.09627 -0.09825 D25 D26 D27 D28 D29 1 -0.07565 -0.10011 0.04625 -0.12323 0.02312 D30 D31 D32 D33 D34 1 -0.01385 -0.00304 0.01020 0.02588 0.03086 D35 D36 D37 D38 D39 1 -0.04007 -0.02439 -0.01941 -0.00186 0.01382 D40 D41 D42 1 0.01880 0.09094 0.06782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04239 -0.22222 -0.00244 -0.18114 2 R2 0.00195 -0.01579 -0.00045 0.00221 3 R3 0.00167 0.02132 -0.00030 0.00940 4 R4 -0.04776 0.25655 0.00017 0.01296 5 R5 -0.00004 -0.02599 0.00019 0.01510 6 R6 0.32719 -0.52542 0.00070 0.02178 7 R7 -0.00250 -0.00057 -0.00019 0.02379 8 R8 -0.00293 -0.00432 0.00042 0.03041 9 R9 -0.03169 0.20271 0.00033 0.03158 10 R10 -0.00261 0.02308 -0.00050 0.04097 11 R11 -0.00282 -0.00054 -0.00099 0.04510 12 R12 0.02586 -0.23849 -0.00045 0.04901 13 R13 -0.00008 0.02272 0.00106 0.05461 14 R14 0.00164 0.00057 0.00015 0.05687 15 R15 0.00201 -0.00004 -0.00038 0.05920 16 R16 -0.36908 0.53078 -0.00042 0.06030 17 A1 0.02266 0.10068 -0.00036 0.06766 18 A2 0.05492 0.00286 -0.00199 0.06978 19 A3 -0.22943 -0.03614 0.00128 0.07424 20 A4 -0.03463 0.03257 0.00051 0.08914 21 A5 0.00319 -0.01990 0.00007 0.09920 22 A6 0.02242 -0.01504 0.00023 0.10650 23 A7 -0.04888 0.03628 0.00091 0.11562 24 A8 -0.00305 -0.04979 0.00134 0.12658 25 A9 0.03145 0.00238 0.00170 0.13731 26 A10 -0.02230 0.12554 -0.00118 0.14284 27 A11 -0.01483 -0.05321 -0.00134 0.18016 28 A12 0.01536 -0.00728 0.00122 0.27232 29 A13 -0.08783 0.13997 0.00070 0.32156 30 A14 0.06816 0.00122 0.00220 0.32623 31 A15 -0.11924 0.01003 -0.00039 0.32856 32 A16 -0.10473 -0.04780 0.00104 0.34608 33 A17 -0.10761 -0.00155 -0.00019 0.36703 34 A18 0.29174 -0.02707 0.00007 0.38143 35 A19 0.01188 -0.02841 -0.00039 0.38227 36 A20 -0.01043 0.00889 0.00021 0.38636 37 A21 0.03503 0.01082 0.00016 0.38717 38 A22 -0.00888 0.03577 0.00018 0.40088 39 A23 -0.01180 0.01312 -0.00075 0.40677 40 A24 -0.01905 0.02314 0.00257 0.42905 41 A25 0.12331 -0.11566 -0.00090 0.47353 42 A26 0.09619 -0.03355 -0.00176 0.61231 43 A27 0.06299 0.01216 0.000001000.00000 44 A28 0.00055 -0.04205 0.000001000.00000 45 A29 0.03752 -0.15200 0.000001000.00000 46 A30 0.03702 0.05470 0.000001000.00000 47 D1 0.21715 -0.08997 0.000001000.00000 48 D2 0.23743 -0.07917 0.000001000.00000 49 D3 -0.16745 0.03975 0.000001000.00000 50 D4 -0.14717 0.05055 0.000001000.00000 51 D5 0.08469 -0.06884 0.000001000.00000 52 D6 0.02799 0.08564 0.000001000.00000 53 D7 0.12252 -0.02919 0.000001000.00000 54 D8 0.06018 -0.08065 0.000001000.00000 55 D9 0.00349 0.07383 0.000001000.00000 56 D10 0.09801 -0.04100 0.000001000.00000 57 D11 -0.00473 -0.00534 0.000001000.00000 58 D12 0.11654 -0.00844 0.000001000.00000 59 D13 -0.16338 0.01697 0.000001000.00000 60 D14 0.01389 0.00400 0.000001000.00000 61 D15 0.13517 0.00091 0.000001000.00000 62 D16 -0.14475 0.02631 0.000001000.00000 63 D17 0.00548 -0.01000 0.000001000.00000 64 D18 0.12676 -0.01309 0.000001000.00000 65 D19 -0.15317 0.01231 0.000001000.00000 66 D20 0.04268 -0.00489 0.000001000.00000 67 D21 -0.07073 0.01771 0.000001000.00000 68 D22 0.01520 0.07367 0.000001000.00000 69 D23 -0.09821 0.09627 0.000001000.00000 70 D24 0.26974 -0.09825 0.000001000.00000 71 D25 0.15634 -0.07565 0.000001000.00000 72 D26 -0.04922 -0.10011 0.000001000.00000 73 D27 -0.13178 0.04625 0.000001000.00000 74 D28 0.05494 -0.12323 0.000001000.00000 75 D29 -0.02762 0.02312 0.000001000.00000 76 D30 -0.00147 -0.01385 0.000001000.00000 77 D31 0.01881 -0.00304 0.000001000.00000 78 D32 0.00707 0.01020 0.000001000.00000 79 D33 0.00510 0.02588 0.000001000.00000 80 D34 0.00995 0.03086 0.000001000.00000 81 D35 -0.10820 -0.04007 0.000001000.00000 82 D36 -0.11017 -0.02439 0.000001000.00000 83 D37 -0.10532 -0.01941 0.000001000.00000 84 D38 0.10157 -0.00186 0.000001000.00000 85 D39 0.09960 0.01382 0.000001000.00000 86 D40 0.10445 0.01880 0.000001000.00000 87 D41 -0.09072 0.09094 0.000001000.00000 88 D42 0.01344 0.06782 0.000001000.00000 RFO step: Lambda0=3.291164848D-05 Lambda=-3.78791059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02368436 RMS(Int)= 0.00025859 Iteration 2 RMS(Cart)= 0.00033099 RMS(Int)= 0.00008273 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60961 0.00167 0.00000 0.00065 0.00068 2.61029 R2 2.03119 -0.00080 0.00000 -0.00245 -0.00245 2.02874 R3 2.02910 0.00071 0.00000 0.00180 0.00180 2.03090 R4 2.60685 -0.00055 0.00000 0.00421 0.00422 2.61107 R5 2.03420 0.00027 0.00000 0.00280 0.00280 2.03700 R6 4.05454 0.00143 0.00000 -0.01667 -0.01665 4.03788 R7 2.03017 0.00013 0.00000 -0.00019 -0.00019 2.02999 R8 2.02948 -0.00011 0.00000 0.00012 0.00012 2.02959 R9 2.61414 -0.00310 0.00000 -0.00280 -0.00281 2.61133 R10 2.03237 -0.00141 0.00000 -0.00372 -0.00372 2.02865 R11 2.02754 0.00096 0.00000 0.00297 0.00297 2.03052 R12 2.61556 -0.00032 0.00000 -0.00592 -0.00596 2.60961 R13 2.03340 0.00005 0.00000 0.00213 0.00213 2.03553 R14 2.03116 0.00000 0.00000 -0.00093 -0.00093 2.03023 R15 2.02965 -0.00019 0.00000 -0.00039 -0.00039 2.02926 R16 4.03147 -0.00067 0.00000 0.00799 0.00797 4.03944 A1 2.09378 -0.00117 0.00000 -0.01055 -0.01053 2.08326 A2 2.07617 0.00056 0.00000 0.00276 0.00277 2.07895 A3 1.99629 0.00032 0.00000 0.00965 0.00965 2.00593 A4 2.13342 -0.00106 0.00000 -0.01049 -0.01065 2.12277 A5 2.03811 0.00120 0.00000 0.01004 0.01011 2.04822 A6 2.04595 -0.00023 0.00000 0.00117 0.00124 2.04719 A7 1.78792 0.00065 0.00000 0.01345 0.01325 1.80117 A8 2.07312 0.00064 0.00000 0.00656 0.00662 2.07974 A9 2.08702 -0.00028 0.00000 -0.00428 -0.00427 2.08275 A10 1.62032 -0.00159 0.00000 -0.01799 -0.01795 1.60237 A11 1.75675 0.00017 0.00000 0.00303 0.00313 1.75988 A12 2.00427 0.00001 0.00000 -0.00196 -0.00198 2.00228 A13 1.80493 0.00001 0.00000 -0.00369 -0.00391 1.80103 A14 1.75664 0.00059 0.00000 -0.00031 -0.00019 1.75645 A15 1.58364 -0.00001 0.00000 0.01363 0.01365 1.59729 A16 2.09705 -0.00034 0.00000 -0.00447 -0.00447 2.09258 A17 2.06977 0.00014 0.00000 -0.00238 -0.00235 2.06742 A18 2.00598 -0.00008 0.00000 0.00274 0.00269 2.00868 A19 2.10941 0.00023 0.00000 0.00347 0.00336 2.11277 A20 2.05233 0.00032 0.00000 0.00135 0.00140 2.05373 A21 2.05855 -0.00053 0.00000 -0.00266 -0.00264 2.05591 A22 2.05223 0.00071 0.00000 0.01715 0.01714 2.06937 A23 2.09608 -0.00015 0.00000 -0.00354 -0.00355 2.09253 A24 2.00302 -0.00012 0.00000 -0.00082 -0.00106 2.00196 A25 1.79981 0.00005 0.00000 -0.00234 -0.00264 1.79718 A26 1.76719 0.00061 0.00000 -0.00465 -0.00459 1.76260 A27 1.59179 0.00005 0.00000 0.00527 0.00533 1.59712 A28 1.80140 0.00100 0.00000 0.00361 0.00329 1.80469 A29 1.62062 -0.00144 0.00000 -0.01865 -0.01854 1.60209 A30 1.76609 -0.00045 0.00000 -0.00904 -0.00889 1.75720 D1 3.07396 -0.00054 0.00000 0.00031 0.00025 3.07421 D2 0.32479 -0.00025 0.00000 -0.00226 -0.00226 0.32253 D3 -0.59621 -0.00104 0.00000 0.00707 0.00707 -0.58915 D4 2.93781 -0.00075 0.00000 0.00450 0.00455 2.94236 D5 -1.15329 0.00088 0.00000 0.01912 0.01917 -1.13412 D6 0.59750 -0.00041 0.00000 0.00796 0.00797 0.60547 D7 -3.07409 0.00035 0.00000 0.00807 0.00814 -3.06595 D8 1.59421 0.00088 0.00000 0.02356 0.02356 1.61778 D9 -2.93818 -0.00040 0.00000 0.01240 0.01236 -2.92582 D10 -0.32658 0.00036 0.00000 0.01251 0.01253 -0.31405 D11 0.01817 0.00015 0.00000 -0.03266 -0.03274 -0.01457 D12 -2.15947 0.00028 0.00000 -0.02615 -0.02621 -2.18568 D13 2.10686 0.00030 0.00000 -0.03184 -0.03193 2.07493 D14 -2.08152 -0.00018 0.00000 -0.03687 -0.03686 -2.11838 D15 2.02402 -0.00006 0.00000 -0.03037 -0.03033 1.99369 D16 0.00716 -0.00003 0.00000 -0.03606 -0.03604 -0.02888 D17 2.17834 0.00015 0.00000 -0.03111 -0.03111 2.14723 D18 0.00070 0.00028 0.00000 -0.02460 -0.02459 -0.02389 D19 -2.01616 0.00030 0.00000 -0.03030 -0.03030 -2.04646 D20 1.13106 -0.00054 0.00000 0.01598 0.01584 1.14691 D21 -1.62939 -0.00050 0.00000 0.01029 0.01022 -1.61917 D22 3.06823 0.00003 0.00000 0.01081 0.01072 3.07895 D23 0.30778 0.00008 0.00000 0.00512 0.00510 0.31288 D24 -0.58527 -0.00059 0.00000 0.00277 0.00274 -0.58252 D25 2.93747 -0.00054 0.00000 -0.00292 -0.00288 2.93459 D26 0.59211 -0.00046 0.00000 0.00653 0.00650 0.59861 D27 -3.10607 0.00034 0.00000 0.03110 0.03123 -3.07484 D28 -2.93194 -0.00032 0.00000 0.01310 0.01298 -2.91896 D29 -0.34693 0.00047 0.00000 0.03767 0.03771 -0.30922 D30 1.12881 -0.00078 0.00000 0.01281 0.01272 1.14153 D31 -1.62036 -0.00048 0.00000 0.01024 0.01021 -1.61015 D32 0.04160 -0.00083 0.00000 -0.04494 -0.04491 -0.00331 D33 -2.03892 -0.00133 0.00000 -0.05799 -0.05792 -2.09684 D34 2.22075 -0.00079 0.00000 -0.05122 -0.05126 2.16949 D35 -2.13484 0.00018 0.00000 -0.03039 -0.03039 -2.16522 D36 2.06782 -0.00032 0.00000 -0.04345 -0.04339 2.02443 D37 0.04431 0.00023 0.00000 -0.03668 -0.03673 0.00758 D38 2.13845 -0.00023 0.00000 -0.04096 -0.04096 2.09749 D39 0.05792 -0.00073 0.00000 -0.05402 -0.05396 0.00396 D40 -1.96558 -0.00018 0.00000 -0.04725 -0.04730 -2.01289 D41 -1.16006 0.00042 0.00000 0.02067 0.02076 -1.13930 D42 1.59908 0.00056 0.00000 0.02723 0.02724 1.62632 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.070537 0.001800 NO RMS Displacement 0.023674 0.001200 NO Predicted change in Energy=-1.799029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034137 -0.522779 0.165608 2 6 0 0.128543 0.342385 1.230045 3 6 0 1.226257 0.264743 2.065592 4 6 0 0.988249 -1.637978 3.008317 5 6 0 -0.190108 -2.113681 2.465442 6 6 0 -0.283440 -2.418274 1.121745 7 1 0 -0.930653 -0.470829 -0.422695 8 1 0 0.834594 -0.871448 -0.362341 9 1 0 -0.755503 0.821403 1.618560 10 1 0 2.177409 -0.019513 1.655149 11 1 0 1.281542 0.909293 2.922915 12 1 0 1.024007 -1.352546 4.042575 13 1 0 1.918264 -1.988575 2.600014 14 1 0 -1.103722 -1.913319 2.999696 15 1 0 0.580126 -2.820357 0.624942 16 1 0 -1.224413 -2.727998 0.707295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381304 0.000000 3 C 2.412203 1.381717 0.000000 4 C 3.220238 2.796996 2.136756 0.000000 5 C 2.800810 2.767672 2.796940 1.381858 0.000000 6 C 2.137581 2.793331 3.220033 2.405246 1.380945 7 H 1.073565 2.124798 3.374152 4.100764 3.404219 8 H 1.074706 2.123109 2.709094 3.460132 3.254154 9 H 2.106719 1.077933 2.106438 3.319736 3.106703 10 H 2.713474 2.123566 1.074223 2.421692 3.263012 11 H 3.374105 2.125230 1.074013 2.565522 3.393142 12 H 4.103542 3.403671 2.562224 1.073517 2.130903 13 H 3.447718 3.242421 2.417007 1.074503 2.116362 14 H 3.333117 3.120632 3.323448 2.110031 1.077155 15 H 2.422224 3.251618 3.465660 2.691666 2.116623 16 H 2.563820 3.395735 4.099665 3.373236 2.130318 6 7 8 9 10 6 C 0.000000 7 H 2.568408 0.000000 8 H 2.417681 1.811142 0.000000 9 H 3.311371 2.422244 3.052560 0.000000 10 H 3.477693 3.765790 2.568893 3.051303 0.000000 11 H 4.094641 4.241657 3.763471 2.420458 1.809002 12 H 3.372898 4.953459 4.435157 3.710601 2.967679 13 H 2.686525 4.422290 3.346321 4.001032 2.199348 14 H 2.110578 3.717996 4.018191 3.083423 4.019966 15 H 1.074351 2.983333 2.199484 4.004198 3.384873 16 H 1.073838 2.541256 2.971600 3.694392 4.450472 11 12 13 14 15 11 H 0.000000 12 H 2.536904 0.000000 13 H 2.984514 1.812516 0.000000 14 H 3.696285 2.435014 3.049231 0.000000 15 H 4.436548 3.745893 2.526536 3.049184 0.000000 16 H 4.941525 4.251041 3.742398 2.435851 1.808776 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 1.073096 -1.202676 0.183874 2 6 0 1.383353 0.002144 -0.416252 3 6 0 1.064965 1.209498 0.175412 4 6 0 -1.071741 1.199325 0.185791 5 6 0 -1.384312 -0.002473 -0.420439 6 6 0 -1.064470 -1.205893 0.176629 7 1 0 1.280892 -2.118666 -0.336053 8 1 0 1.097860 -1.274588 1.255885 9 1 0 1.534856 -0.000607 -1.483481 10 1 0 1.103670 1.294277 1.245585 11 1 0 1.259911 2.122897 -0.354874 12 1 0 -1.276763 2.123376 -0.320702 13 1 0 -1.095249 1.252885 1.258701 14 1 0 -1.548566 0.002090 -1.484987 15 1 0 -1.101610 -1.273620 1.248200 16 1 0 -1.260348 -2.127596 -0.338368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400632 3.7740258 2.3921212 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 229.0754295121 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) = -231.602704343 A.U. after 14 cycles Convg = 0.7482D-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 -0.000503972 0.000345304 0.000647246 2 6 0.000589046 -0.000372736 -0.000086769 3 6 -0.000792444 0.000806493 0.000893800 4 6 -0.000905151 0.000473618 -0.000537474 5 6 0.000808330 -0.000373606 0.000531791 6 6 -0.001078619 -0.000587631 -0.000285031 7 1 -0.000022271 -0.000490956 -0.000538015 8 1 -0.000269710 0.000762327 -0.000023570 9 1 0.001130034 0.000284209 -0.001018415 10 1 -0.000180488 -0.000045762 -0.000281600 11 1 0.000442571 0.000021277 0.000006162 12 1 0.000212633 -0.000304157 0.000210026 13 1 0.000184906 -0.000024505 0.000930865 14 1 0.000592110 -0.000521267 -0.000314145 15 1 -0.000110356 0.000210501 -0.000384951 16 1 -0.000096620 -0.000183105 0.000250081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130034 RMS 0.000527692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001167541 RMS 0.000366384 Search for a saddle point. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Eigenvalues --- -0.17946 0.00244 0.01022 0.01472 0.01489 Eigenvalues --- 0.02138 0.02356 0.02979 0.03164 0.04110 Eigenvalues --- 0.04465 0.04916 0.05467 0.05726 0.05931 Eigenvalues --- 0.06037 0.06786 0.06952 0.07441 0.08970 Eigenvalues --- 0.09933 0.10693 0.11569 0.12656 0.13826 Eigenvalues --- 0.14263 0.18025 0.27271 0.32151 0.32590 Eigenvalues --- 0.32829 0.34626 0.36751 0.38143 0.38231 Eigenvalues --- 0.38636 0.38719 0.40085 0.40676 0.42902 Eigenvalues --- 0.47315 0.607931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22040 0.01588 -0.02146 -0.25601 0.02564 R6 R7 R8 R9 R10 1 0.52778 0.00041 0.00423 -0.20228 -0.02251 R11 R12 R13 R14 R15 1 0.00023 0.23895 -0.02357 -0.00067 0.00018 R16 A1 A2 A3 A4 1 -0.52727 -0.09801 -0.00375 0.03460 -0.03030 A5 A6 A7 A8 A9 1 0.02011 0.01358 -0.03773 0.05103 -0.00214 A10 A11 A12 A13 A14 1 -0.13035 0.05542 0.00798 -0.13898 -0.00380 A15 A16 A17 A18 A19 1 -0.01280 0.04839 0.00424 0.02708 0.02736 A20 A21 A22 A23 A24 1 -0.00804 -0.01238 -0.03349 -0.01398 -0.02115 A25 A26 A27 A28 A29 1 0.11529 0.03203 -0.00964 0.04054 0.15017 A30 D1 D2 D3 D4 1 -0.05264 0.09100 0.07776 -0.03961 -0.05285 D5 D6 D7 D8 D9 1 0.06629 -0.09503 0.02473 0.08091 -0.08040 D10 D11 D12 D13 D14 1 0.03935 0.00893 0.01130 -0.01315 0.00029 D15 D16 D17 D18 D19 1 0.00267 -0.02179 0.01471 0.01709 -0.00736 D20 D21 D22 D23 D24 1 0.00367 -0.01397 -0.07615 -0.09379 0.09892 D25 D26 D27 D28 D29 1 0.08128 0.10034 -0.04703 0.11891 -0.02845 D30 D31 D32 D33 D34 1 0.01703 0.00379 -0.01053 -0.02665 -0.03204 D35 D36 D37 D38 D39 1 0.03917 0.02305 0.01766 0.00193 -0.01419 D40 D41 D42 1 -0.01958 -0.09068 -0.07210 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04248 0.22040 -0.00022 -0.17946 2 R2 0.00183 0.01588 -0.00004 0.00244 3 R3 0.00175 -0.02146 0.00005 0.01022 4 R4 -0.04718 -0.25601 -0.00003 0.01472 5 R5 0.00009 0.02564 -0.00008 0.01489 6 R6 0.32674 0.52778 0.00002 0.02138 7 R7 -0.00252 0.00041 0.00011 0.02356 8 R8 -0.00293 0.00423 0.00029 0.02979 9 R9 -0.03150 -0.20228 0.00010 0.03164 10 R10 -0.00278 -0.02251 0.00008 0.04110 11 R11 -0.00269 0.00023 -0.00011 0.04465 12 R12 0.02583 0.23895 -0.00001 0.04916 13 R13 0.00002 -0.02357 0.00013 0.05467 14 R14 0.00159 -0.00067 0.00007 0.05726 15 R15 0.00199 0.00018 -0.00005 0.05931 16 R16 -0.37000 -0.52727 0.00006 0.06037 17 A1 0.02354 -0.09801 0.00008 0.06786 18 A2 0.05485 -0.00375 -0.00011 0.06952 19 A3 -0.22892 0.03460 -0.00019 0.07441 20 A4 -0.03380 -0.03030 0.00013 0.08970 21 A5 0.00305 0.02011 0.00010 0.09933 22 A6 0.02180 0.01358 -0.00036 0.10693 23 A7 -0.04787 -0.03773 0.00037 0.11569 24 A8 -0.00255 0.05103 0.00013 0.12656 25 A9 0.03109 -0.00214 0.00011 0.13826 26 A10 -0.02313 -0.13035 0.00047 0.14263 27 A11 -0.01487 0.05542 0.00031 0.18025 28 A12 0.01506 0.00798 0.00033 0.27271 29 A13 -0.08866 -0.13898 0.00025 0.32151 30 A14 0.06937 -0.00380 0.00029 0.32590 31 A15 -0.11829 -0.01280 0.00075 0.32829 32 A16 -0.10555 0.04839 0.00012 0.34626 33 A17 -0.10754 0.00424 -0.00077 0.36751 34 A18 0.29246 0.02708 -0.00001 0.38143 35 A19 0.01147 0.02736 -0.00012 0.38231 36 A20 -0.00978 -0.00804 -0.00001 0.38636 37 A21 0.03446 -0.01238 0.00002 0.38719 38 A22 -0.00792 -0.03349 0.00002 0.40085 39 A23 -0.01169 -0.01398 0.00058 0.40676 40 A24 -0.01786 -0.02115 -0.00053 0.42902 41 A25 0.12276 0.11529 0.00134 0.47315 42 A26 0.09745 0.03203 -0.00265 0.60793 43 A27 0.06330 -0.00964 0.000001000.00000 44 A28 0.00160 0.04054 0.000001000.00000 45 A29 0.03679 0.15017 0.000001000.00000 46 A30 0.03589 -0.05264 0.000001000.00000 47 D1 0.21536 0.09100 0.000001000.00000 48 D2 0.23583 0.07776 0.000001000.00000 49 D3 -0.16726 -0.03961 0.000001000.00000 50 D4 -0.14678 -0.05285 0.000001000.00000 51 D5 0.08591 0.06629 0.000001000.00000 52 D6 0.02847 -0.09503 0.000001000.00000 53 D7 0.12291 0.02473 0.000001000.00000 54 D8 0.06148 0.08091 0.000001000.00000 55 D9 0.00404 -0.08040 0.000001000.00000 56 D10 0.09848 0.03935 0.000001000.00000 57 D11 -0.00493 0.00893 0.000001000.00000 58 D12 0.11675 0.01130 0.000001000.00000 59 D13 -0.16507 -0.01315 0.000001000.00000 60 D14 0.01284 0.00029 0.000001000.00000 61 D15 0.13451 0.00267 0.000001000.00000 62 D16 -0.14730 -0.02179 0.000001000.00000 63 D17 0.00453 0.01471 0.000001000.00000 64 D18 0.12620 0.01709 0.000001000.00000 65 D19 -0.15561 -0.00736 0.000001000.00000 66 D20 0.04319 0.00367 0.000001000.00000 67 D21 -0.07119 -0.01397 0.000001000.00000 68 D22 0.01782 -0.07615 0.000001000.00000 69 D23 -0.09656 -0.09379 0.000001000.00000 70 D24 0.26992 0.09892 0.000001000.00000 71 D25 0.15553 0.08128 0.000001000.00000 72 D26 -0.04895 0.10034 0.000001000.00000 73 D27 -0.13126 -0.04703 0.000001000.00000 74 D28 0.05639 0.11891 0.000001000.00000 75 D29 -0.02592 -0.02845 0.000001000.00000 76 D30 -0.00044 0.01703 0.000001000.00000 77 D31 0.02003 0.00379 0.000001000.00000 78 D32 0.00440 -0.01053 0.000001000.00000 79 D33 0.00160 -0.02665 0.000001000.00000 80 D34 0.00719 -0.03204 0.000001000.00000 81 D35 -0.10885 0.03917 0.000001000.00000 82 D36 -0.11165 0.02305 0.000001000.00000 83 D37 -0.10606 0.01766 0.000001000.00000 84 D38 0.09960 0.00193 0.000001000.00000 85 D39 0.09680 -0.01419 0.000001000.00000 86 D40 0.10239 -0.01958 0.000001000.00000 87 D41 -0.09091 -0.09068 0.000001000.00000 88 D42 0.01443 -0.07210 0.000001000.00000 RFO step: Lambda0=2.695311949D-07 Lambda=-3.29270392D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296585 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00002 0.00000 0.00068 0.00068 2.61096 R2 2.02874 0.00029 0.00000 0.00086 0.00086 2.02960 R3 2.03090 -0.00045 0.00000 -0.00086 -0.00086 2.03004 R4 2.61107 0.00002 0.00000 0.00001 0.00001 2.61108 R5 2.03700 -0.00117 0.00000 -0.00189 -0.00189 2.03511 R6 4.03788 0.00065 0.00000 -0.00118 -0.00118 4.03670 R7 2.02999 -0.00004 0.00000 0.00005 0.00005 2.03004 R8 2.02959 0.00004 0.00000 0.00003 0.00003 2.02962 R9 2.61133 0.00004 0.00000 -0.00133 -0.00133 2.61000 R10 2.02865 0.00013 0.00000 0.00047 0.00047 2.02912 R11 2.03052 -0.00019 0.00000 -0.00002 -0.00002 2.03050 R12 2.60961 0.00062 0.00000 0.00301 0.00301 2.61262 R13 2.03553 -0.00075 0.00000 -0.00055 -0.00055 2.03498 R14 2.03023 0.00001 0.00000 0.00000 0.00000 2.03023 R15 2.02926 0.00004 0.00000 0.00011 0.00011 2.02937 R16 4.03944 0.00074 0.00000 -0.00317 -0.00317 4.03627 A1 2.08326 0.00029 0.00000 0.00218 0.00218 2.08544 A2 2.07895 -0.00024 0.00000 -0.00172 -0.00173 2.07722 A3 2.00593 -0.00018 0.00000 -0.00123 -0.00123 2.00470 A4 2.12277 0.00101 0.00000 0.00150 0.00150 2.12427 A5 2.04822 -0.00054 0.00000 -0.00199 -0.00199 2.04623 A6 2.04719 -0.00042 0.00000 0.00038 0.00038 2.04756 A7 1.80117 -0.00013 0.00000 0.00104 0.00104 1.80221 A8 2.07974 -0.00014 0.00000 -0.00166 -0.00166 2.07808 A9 2.08275 0.00016 0.00000 0.00185 0.00184 2.08460 A10 1.60237 -0.00021 0.00000 0.00068 0.00068 1.60304 A11 1.75988 0.00036 0.00000 0.00036 0.00036 1.76024 A12 2.00228 -0.00003 0.00000 -0.00139 -0.00139 2.00089 A13 1.80103 0.00016 0.00000 -0.00125 -0.00125 1.79977 A14 1.75645 0.00035 0.00000 0.00142 0.00142 1.75787 A15 1.59729 -0.00012 0.00000 0.00013 0.00013 1.59742 A16 2.09258 -0.00002 0.00000 -0.00177 -0.00177 2.09081 A17 2.06742 0.00015 0.00000 0.00210 0.00210 2.06952 A18 2.00868 -0.00035 0.00000 -0.00037 -0.00037 2.00831 A19 2.11277 0.00092 0.00000 0.00359 0.00359 2.11636 A20 2.05373 -0.00033 0.00000 -0.00080 -0.00079 2.05294 A21 2.05591 -0.00058 0.00000 -0.00253 -0.00253 2.05338 A22 2.06937 0.00017 0.00000 0.00130 0.00130 2.07067 A23 2.09253 -0.00008 0.00000 -0.00119 -0.00119 2.09134 A24 2.00196 -0.00004 0.00000 -0.00034 -0.00033 2.00163 A25 1.79718 0.00020 0.00000 0.00173 0.00172 1.79890 A26 1.76260 0.00000 0.00000 -0.00163 -0.00163 1.76097 A27 1.59712 0.00002 0.00000 0.00110 0.00111 1.59823 A28 1.80469 -0.00025 0.00000 -0.00159 -0.00159 1.80310 A29 1.60209 -0.00045 0.00000 -0.00104 -0.00103 1.60105 A30 1.75720 0.00058 0.00000 0.00319 0.00319 1.76039 D1 3.07421 -0.00019 0.00000 -0.00066 -0.00066 3.07354 D2 0.32253 -0.00022 0.00000 -0.00038 -0.00038 0.32214 D3 -0.58915 -0.00054 0.00000 -0.00264 -0.00264 -0.59178 D4 2.94236 -0.00057 0.00000 -0.00236 -0.00236 2.94000 D5 -1.13412 0.00051 0.00000 0.00456 0.00456 -1.12956 D6 0.60547 0.00013 0.00000 0.00544 0.00544 0.61091 D7 -3.06595 0.00008 0.00000 0.00254 0.00254 -3.06341 D8 1.61778 0.00051 0.00000 0.00378 0.00378 1.62156 D9 -2.92582 0.00013 0.00000 0.00466 0.00466 -2.92116 D10 -0.31405 0.00009 0.00000 0.00176 0.00176 -0.31229 D11 -0.01457 0.00000 0.00000 -0.00346 -0.00346 -0.01803 D12 -2.18568 -0.00019 0.00000 -0.00161 -0.00161 -2.18729 D13 2.07493 0.00015 0.00000 -0.00144 -0.00144 2.07349 D14 -2.11838 0.00023 0.00000 -0.00211 -0.00211 -2.12049 D15 1.99369 0.00004 0.00000 -0.00026 -0.00026 1.99343 D16 -0.02888 0.00038 0.00000 -0.00009 -0.00009 -0.02897 D17 2.14723 0.00027 0.00000 -0.00088 -0.00088 2.14635 D18 -0.02389 0.00008 0.00000 0.00096 0.00097 -0.02292 D19 -2.04646 0.00042 0.00000 0.00114 0.00114 -2.04532 D20 1.14691 -0.00049 0.00000 0.00173 0.00173 1.14864 D21 -1.61917 -0.00035 0.00000 0.00152 0.00151 -1.61765 D22 3.07895 0.00005 0.00000 0.00179 0.00179 3.08075 D23 0.31288 0.00019 0.00000 0.00157 0.00157 0.31445 D24 -0.58252 -0.00050 0.00000 0.00163 0.00163 -0.58089 D25 2.93459 -0.00036 0.00000 0.00141 0.00141 2.93600 D26 0.59861 -0.00005 0.00000 0.00008 0.00008 0.59869 D27 -3.07484 0.00006 0.00000 -0.00048 -0.00048 -3.07532 D28 -2.91896 -0.00014 0.00000 0.00066 0.00066 -2.91830 D29 -0.30922 -0.00003 0.00000 0.00010 0.00010 -0.30912 D30 1.14153 -0.00047 0.00000 -0.00084 -0.00084 1.14068 D31 -1.61015 -0.00050 0.00000 -0.00057 -0.00057 -1.61072 D32 -0.00331 0.00006 0.00000 -0.00410 -0.00410 -0.00741 D33 -2.09684 0.00005 0.00000 -0.00487 -0.00487 -2.10172 D34 2.16949 0.00012 0.00000 -0.00470 -0.00470 2.16480 D35 -2.16522 -0.00034 0.00000 -0.00650 -0.00650 -2.17172 D36 2.02443 -0.00034 0.00000 -0.00728 -0.00728 2.01715 D37 0.00758 -0.00028 0.00000 -0.00710 -0.00710 0.00048 D38 2.09749 -0.00016 0.00000 -0.00529 -0.00529 2.09220 D39 0.00396 -0.00016 0.00000 -0.00607 -0.00607 -0.00211 D40 -2.01289 -0.00009 0.00000 -0.00589 -0.00589 -2.01878 D41 -1.13930 0.00057 0.00000 0.00182 0.00182 -1.13748 D42 1.62632 0.00049 0.00000 0.00240 0.00240 1.62872 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.009877 0.001800 NO RMS Displacement 0.002966 0.001200 NO Predicted change in Energy=-1.634424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033509 -0.524273 0.165927 2 6 0 0.129301 0.342312 1.229653 3 6 0 1.225024 0.265499 2.067894 4 6 0 0.990137 -1.638168 3.008067 5 6 0 -0.187756 -2.112797 2.465043 6 6 0 -0.285856 -2.418376 1.120271 7 1 0 -0.929001 -0.473705 -0.424880 8 1 0 0.835870 -0.872138 -0.360553 9 1 0 -0.754831 0.821762 1.614653 10 1 0 2.177214 -0.015711 1.657690 11 1 0 1.279533 0.909404 2.925772 12 1 0 1.024471 -1.355209 4.043311 13 1 0 1.921165 -1.986570 2.600224 14 1 0 -1.100648 -1.912069 2.999803 15 1 0 0.574899 -2.821883 0.619761 16 1 0 -1.229001 -2.727550 0.710224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381661 0.000000 3 C 2.413529 1.381722 0.000000 4 C 3.219686 2.797517 2.136129 0.000000 5 C 2.798774 2.766637 2.794632 1.381152 0.000000 6 C 2.135902 2.793872 3.222411 2.408456 1.382539 7 H 1.074019 2.126821 3.376414 4.101731 3.404075 8 H 1.074250 2.122000 2.709800 3.458064 3.251313 9 H 2.104975 1.076934 2.105868 3.322314 3.107471 10 H 2.715012 2.122580 1.074250 2.421784 3.262310 11 H 3.375833 2.126369 1.074029 2.565277 3.391004 12 H 4.104130 3.405816 2.563043 1.073766 2.129405 13 H 3.447444 3.242366 2.416569 1.074492 2.117016 14 H 3.331009 3.119046 3.319490 2.108666 1.076863 15 H 2.419740 3.253100 3.471554 2.697705 2.118847 16 H 2.565130 3.396888 4.101689 3.375116 2.131080 6 7 8 9 10 6 C 0.000000 7 H 2.565711 0.000000 8 H 2.417015 1.810430 0.000000 9 H 3.311018 2.422450 3.049765 0.000000 10 H 3.482575 3.767682 2.570210 3.049607 0.000000 11 H 4.096876 4.244700 3.764394 2.421849 1.808232 12 H 3.375121 4.955586 4.434292 3.715306 2.968881 13 H 2.692148 4.423061 3.344552 4.002379 2.199594 14 H 2.110184 3.718443 4.015415 3.084163 4.017688 15 H 1.074350 2.977740 2.197869 4.004265 3.394011 16 H 1.073894 2.541315 2.975367 3.693297 4.455790 11 12 13 14 15 11 H 0.000000 12 H 2.538193 0.000000 13 H 2.984014 1.812505 0.000000 14 H 3.692080 2.432105 3.049028 0.000000 15 H 4.442601 3.751526 2.536221 3.049561 0.000000 16 H 4.942553 4.250991 3.747626 2.433856 1.808628 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 -1.067563 1.206320 0.184921 2 6 0 -1.383712 0.002553 -0.415067 3 6 0 -1.068484 -1.207182 0.173430 4 6 0 1.067599 -1.203546 0.187012 5 6 0 1.382915 -0.003316 -0.419291 6 6 0 1.068314 1.204878 0.174601 7 1 0 -1.272470 2.124861 -0.332584 8 1 0 -1.091804 1.276611 1.256594 9 1 0 -1.537554 0.008432 -1.480940 10 1 0 -1.109777 -1.293502 1.243410 11 1 0 -1.265809 -2.119762 -0.357418 12 1 0 1.272102 -2.127531 -0.320337 13 1 0 1.089481 -1.258742 1.259862 14 1 0 1.546557 -0.009382 -1.483630 15 1 0 1.106039 1.277386 1.245837 16 1 0 1.268817 2.123390 -0.344420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349170 3.7778901 2.3912241 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 229.0592895022 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) = -231.602725903 A.U. after 15 cycles Convg = 0.3159D-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 -0.000489530 0.000154663 0.000585386 2 6 0.000463734 -0.000336686 -0.000095158 3 6 -0.000513095 0.001033753 0.000137895 4 6 -0.000780462 0.000292373 -0.000340072 5 6 0.000343416 -0.001254155 -0.000683168 6 6 -0.000498526 0.000197016 0.000809604 7 1 0.000221572 -0.000214499 -0.000207856 8 1 0.000021981 0.000512983 -0.000241812 9 1 0.000539849 0.000594714 -0.000542370 10 1 -0.000136248 -0.000291901 -0.000153237 11 1 0.000201553 0.000081074 -0.000064449 12 1 0.000276700 -0.000175499 0.000007099 13 1 0.000100674 -0.000099757 0.000838958 14 1 0.000411616 -0.000489831 -0.000119261 15 1 -0.000082208 0.000070444 -0.000187918 16 1 -0.000081027 -0.000074693 0.000256358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254155 RMS 0.000436925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000942232 RMS 0.000281802 Search for a saddle point. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.17757 0.00030 0.01010 0.01471 0.01511 Eigenvalues --- 0.01820 0.02290 0.02980 0.03143 0.04094 Eigenvalues --- 0.04426 0.04940 0.05429 0.05772 0.05946 Eigenvalues --- 0.06034 0.06778 0.06933 0.07378 0.08965 Eigenvalues --- 0.09975 0.10822 0.11489 0.12667 0.13904 Eigenvalues --- 0.14121 0.18683 0.27500 0.31892 0.32270 Eigenvalues --- 0.32733 0.34636 0.36937 0.38143 0.38237 Eigenvalues --- 0.38636 0.38719 0.40083 0.40703 0.42915 Eigenvalues --- 0.46871 0.571931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21867 0.01572 -0.02159 -0.25562 0.02564 R6 R7 R8 R9 R10 1 0.53088 0.00019 0.00430 -0.20064 -0.02230 R11 R12 R13 R14 R15 1 -0.00092 0.23744 -0.02461 -0.00064 0.00025 R16 A1 A2 A3 A4 1 -0.52196 -0.10063 -0.00252 0.03531 -0.02890 A5 A6 A7 A8 A9 1 0.02181 0.01139 -0.04016 0.05416 -0.00356 A10 A11 A12 A13 A14 1 -0.13633 0.05798 0.00951 -0.13592 -0.00449 A15 A16 A17 A18 A19 1 -0.01684 0.05065 0.00382 0.02580 0.02537 A20 A21 A22 A23 A24 1 -0.00753 -0.01245 -0.03352 -0.01408 -0.02140 A25 A26 A27 A28 A29 1 0.11385 0.03394 -0.00889 0.04210 0.14822 A30 D1 D2 D3 D4 1 -0.05191 0.09212 0.07673 -0.03913 -0.05452 D5 D6 D7 D8 D9 1 0.06134 -0.10731 0.01898 0.07894 -0.08972 D10 D11 D12 D13 D14 1 0.03658 0.01347 0.01246 -0.00968 0.00394 D15 D16 D17 D18 D19 1 0.00293 -0.01922 0.01787 0.01685 -0.00529 D20 D21 D22 D23 D24 1 -0.00110 -0.01421 -0.07827 -0.09138 0.09765 D25 D26 D27 D28 D29 1 0.08453 0.10029 -0.04779 0.11443 -0.03365 D30 D31 D32 D33 D34 1 0.01777 0.00238 -0.00625 -0.02162 -0.02684 D35 D36 D37 D38 D39 1 0.04604 0.03066 0.02545 0.00766 -0.00771 D40 D41 D42 1 -0.01293 -0.08946 -0.07532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04241 0.21867 -0.00011 -0.17757 2 R2 0.00187 0.01572 -0.00053 0.00030 3 R3 0.00171 -0.02159 0.00008 0.01010 4 R4 -0.04709 -0.25562 -0.00013 0.01471 5 R5 0.00000 0.02564 0.00000 0.01511 6 R6 0.32677 0.53088 -0.00032 0.01820 7 R7 -0.00251 0.00019 -0.00008 0.02290 8 R8 -0.00293 0.00430 -0.00017 0.02980 9 R9 -0.03148 -0.20064 0.00000 0.03143 10 R10 -0.00275 -0.02230 -0.00009 0.04094 11 R11 -0.00269 -0.00092 -0.00007 0.04426 12 R12 0.02603 0.23744 0.00001 0.04940 13 R13 -0.00001 -0.02461 0.00009 0.05429 14 R14 0.00159 -0.00064 -0.00001 0.05772 15 R15 0.00199 0.00025 -0.00004 0.05946 16 R16 -0.37009 -0.52196 0.00008 0.06034 17 A1 0.02353 -0.10063 0.00006 0.06778 18 A2 0.05460 -0.00252 -0.00007 0.06933 19 A3 -0.22922 0.03531 -0.00012 0.07378 20 A4 -0.03347 -0.02890 0.00022 0.08965 21 A5 0.00289 0.02181 0.00003 0.09975 22 A6 0.02166 0.01139 -0.00001 0.10822 23 A7 -0.04774 -0.04016 0.00016 0.11489 24 A8 -0.00249 0.05416 0.00021 0.12667 25 A9 0.03117 -0.00356 -0.00004 0.13904 26 A10 -0.02307 -0.13633 0.00020 0.14121 27 A11 -0.01490 0.05798 -0.00048 0.18683 28 A12 0.01505 0.00951 0.00034 0.27500 29 A13 -0.08895 -0.13592 0.00071 0.31892 30 A14 0.06929 -0.00449 -0.00045 0.32270 31 A15 -0.11773 -0.01684 0.00001 0.32733 32 A16 -0.10549 0.05065 -0.00001 0.34636 33 A17 -0.10743 0.00382 0.00014 0.36937 34 A18 0.29217 0.02580 0.00001 0.38143 35 A19 0.01162 0.02537 0.00002 0.38237 36 A20 -0.00968 -0.00753 -0.00002 0.38636 37 A21 0.03414 -0.01245 0.00003 0.38719 38 A22 -0.00792 -0.03352 0.00005 0.40083 39 A23 -0.01173 -0.01408 0.00000 0.40703 40 A24 -0.01790 -0.02140 0.00000 0.42915 41 A25 0.12256 0.11385 0.00054 0.46871 42 A26 0.09721 0.03394 -0.00223 0.57193 43 A27 0.06355 -0.00889 0.000001000.00000 44 A28 0.00172 0.04210 0.000001000.00000 45 A29 0.03674 0.14822 0.000001000.00000 46 A30 0.03590 -0.05191 0.000001000.00000 47 D1 0.21562 0.09212 0.000001000.00000 48 D2 0.23599 0.07673 0.000001000.00000 49 D3 -0.16739 -0.03913 0.000001000.00000 50 D4 -0.14702 -0.05452 0.000001000.00000 51 D5 0.08581 0.06134 0.000001000.00000 52 D6 0.02863 -0.10731 0.000001000.00000 53 D7 0.12283 0.01898 0.000001000.00000 54 D8 0.06143 0.07894 0.000001000.00000 55 D9 0.00425 -0.08972 0.000001000.00000 56 D10 0.09845 0.03658 0.000001000.00000 57 D11 -0.00507 0.01347 0.000001000.00000 58 D12 0.11675 0.01246 0.000001000.00000 59 D13 -0.16484 -0.00968 0.000001000.00000 60 D14 0.01267 0.00394 0.000001000.00000 61 D15 0.13449 0.00293 0.000001000.00000 62 D16 -0.14710 -0.01922 0.000001000.00000 63 D17 0.00438 0.01787 0.000001000.00000 64 D18 0.12620 0.01685 0.000001000.00000 65 D19 -0.15538 -0.00529 0.000001000.00000 66 D20 0.04344 -0.00110 0.000001000.00000 67 D21 -0.07106 -0.01421 0.000001000.00000 68 D22 0.01816 -0.07827 0.000001000.00000 69 D23 -0.09634 -0.09138 0.000001000.00000 70 D24 0.26990 0.09765 0.000001000.00000 71 D25 0.15539 0.08453 0.000001000.00000 72 D26 -0.04905 0.10029 0.000001000.00000 73 D27 -0.13143 -0.04779 0.000001000.00000 74 D28 0.05644 0.11443 0.000001000.00000 75 D29 -0.02594 -0.03365 0.000001000.00000 76 D30 -0.00053 0.01777 0.000001000.00000 77 D31 0.01985 0.00238 0.000001000.00000 78 D32 0.00404 -0.00625 0.000001000.00000 79 D33 0.00131 -0.02162 0.000001000.00000 80 D34 0.00683 -0.02684 0.000001000.00000 81 D35 -0.10929 0.04604 0.000001000.00000 82 D36 -0.11201 0.03066 0.000001000.00000 83 D37 -0.10650 0.02545 0.000001000.00000 84 D38 0.09946 0.00766 0.000001000.00000 85 D39 0.09674 -0.00771 0.000001000.00000 86 D40 0.10225 -0.01293 0.000001000.00000 87 D41 -0.09104 -0.08946 0.000001000.00000 88 D42 0.01445 -0.07532 0.000001000.00000 RFO step: Lambda0=6.940227285D-08 Lambda=-4.12856526D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.03705543 RMS(Int)= 0.00060318 Iteration 2 RMS(Cart)= 0.00073583 RMS(Int)= 0.00015152 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 -0.00015 0.00000 -0.00343 -0.00335 2.60761 R2 2.02960 -0.00008 0.00000 -0.00185 -0.00185 2.02776 R3 2.03004 -0.00003 0.00000 0.00175 0.00175 2.03179 R4 2.61108 -0.00027 0.00000 0.00247 0.00245 2.61353 R5 2.03511 -0.00037 0.00000 0.00501 0.00501 2.04012 R6 4.03670 0.00094 0.00000 0.00214 0.00213 4.03883 R7 2.03004 0.00001 0.00000 0.00011 0.00011 2.03014 R8 2.02962 0.00001 0.00000 0.00061 0.00061 2.03023 R9 2.61000 0.00011 0.00000 0.00642 0.00644 2.61644 R10 2.02912 -0.00003 0.00000 0.00180 0.00180 2.03093 R11 2.03050 -0.00020 0.00000 -0.00287 -0.00287 2.02763 R12 2.61262 -0.00073 0.00000 -0.01121 -0.01129 2.60133 R13 2.03498 -0.00050 0.00000 -0.00119 -0.00119 2.03378 R14 2.03023 0.00000 0.00000 -0.00103 -0.00103 2.02920 R15 2.02937 -0.00001 0.00000 0.00083 0.00083 2.03020 R16 4.03627 0.00072 0.00000 -0.00754 -0.00755 4.02872 A1 2.08544 0.00010 0.00000 0.00548 0.00550 2.09094 A2 2.07722 -0.00016 0.00000 -0.01333 -0.01332 2.06390 A3 2.00470 -0.00012 0.00000 0.00154 0.00150 2.00620 A4 2.12427 0.00027 0.00000 -0.01068 -0.01096 2.11330 A5 2.04623 -0.00004 0.00000 0.01327 0.01331 2.05954 A6 2.04756 -0.00021 0.00000 0.00497 0.00498 2.05254 A7 1.80221 -0.00001 0.00000 0.01377 0.01330 1.81551 A8 2.07808 0.00000 0.00000 -0.00052 -0.00047 2.07761 A9 2.08460 -0.00004 0.00000 -0.00180 -0.00191 2.08268 A10 1.60304 -0.00043 0.00000 -0.02170 -0.02155 1.58149 A11 1.76024 0.00039 0.00000 0.01588 0.01602 1.77626 A12 2.00089 0.00005 0.00000 -0.00250 -0.00244 1.99845 A13 1.79977 0.00025 0.00000 -0.00092 -0.00126 1.79851 A14 1.75787 0.00019 0.00000 -0.00341 -0.00312 1.75475 A15 1.59742 -0.00011 0.00000 0.00969 0.00962 1.60705 A16 2.09081 0.00009 0.00000 -0.00045 -0.00045 2.09036 A17 2.06952 0.00004 0.00000 0.00634 0.00639 2.07591 A18 2.00831 -0.00031 0.00000 -0.00848 -0.00849 1.99982 A19 2.11636 0.00032 0.00000 0.00534 0.00506 2.12142 A20 2.05294 -0.00012 0.00000 -0.00673 -0.00660 2.04634 A21 2.05338 -0.00024 0.00000 0.00461 0.00467 2.05805 A22 2.07067 0.00010 0.00000 0.01603 0.01605 2.08672 A23 2.09134 -0.00017 0.00000 -0.01849 -0.01837 2.07297 A24 2.00163 0.00004 0.00000 -0.00123 -0.00125 2.00038 A25 1.79890 0.00026 0.00000 0.01356 0.01315 1.81205 A26 1.76097 0.00007 0.00000 -0.00635 -0.00617 1.75481 A27 1.59823 -0.00001 0.00000 0.00412 0.00429 1.60252 A28 1.80310 0.00013 0.00000 0.00541 0.00477 1.80786 A29 1.60105 -0.00041 0.00000 -0.00943 -0.00918 1.59187 A30 1.76039 0.00035 0.00000 0.01240 0.01267 1.77306 D1 3.07354 -0.00007 0.00000 0.01269 0.01257 3.08612 D2 0.32214 -0.00009 0.00000 -0.01032 -0.01037 0.31177 D3 -0.59178 -0.00048 0.00000 -0.00007 -0.00002 -0.59180 D4 2.94000 -0.00050 0.00000 -0.02307 -0.02296 2.91704 D5 -1.12956 0.00050 0.00000 0.04540 0.04553 -1.08403 D6 0.61091 -0.00002 0.00000 0.02768 0.02769 0.63860 D7 -3.06341 0.00004 0.00000 0.01702 0.01717 -3.04624 D8 1.62156 0.00055 0.00000 0.07017 0.07018 1.69174 D9 -2.92116 0.00004 0.00000 0.05246 0.05234 -2.86882 D10 -0.31229 0.00010 0.00000 0.04179 0.04182 -0.27048 D11 -0.01803 0.00013 0.00000 -0.04702 -0.04718 -0.06520 D12 -2.18729 -0.00014 0.00000 -0.04477 -0.04493 -2.23222 D13 2.07349 0.00018 0.00000 -0.03782 -0.03798 2.03551 D14 -2.12049 0.00025 0.00000 -0.04255 -0.04257 -2.16306 D15 1.99343 -0.00002 0.00000 -0.04030 -0.04032 1.95311 D16 -0.02897 0.00031 0.00000 -0.03336 -0.03337 -0.06235 D17 2.14635 0.00025 0.00000 -0.03706 -0.03698 2.10936 D18 -0.02292 -0.00002 0.00000 -0.03481 -0.03473 -0.05765 D19 -2.04532 0.00030 0.00000 -0.02787 -0.02778 -2.07310 D20 1.14864 -0.00051 0.00000 0.01256 0.01222 1.16086 D21 -1.61765 -0.00032 0.00000 0.00207 0.00189 -1.61576 D22 3.08075 -0.00006 0.00000 0.00748 0.00726 3.08800 D23 0.31445 0.00013 0.00000 -0.00302 -0.00307 0.31138 D24 -0.58089 -0.00054 0.00000 -0.00042 -0.00054 -0.58143 D25 2.93600 -0.00035 0.00000 -0.01091 -0.01087 2.92513 D26 0.59869 0.00016 0.00000 0.03582 0.03575 0.63444 D27 -3.07532 0.00009 0.00000 0.02800 0.02814 -3.04717 D28 -2.91830 -0.00001 0.00000 0.04398 0.04382 -2.87447 D29 -0.30912 -0.00008 0.00000 0.03615 0.03622 -0.27290 D30 1.14068 -0.00039 0.00000 0.00862 0.00844 1.14912 D31 -1.61072 -0.00041 0.00000 -0.01438 -0.01451 -1.62523 D32 -0.00741 0.00005 0.00000 -0.05868 -0.05877 -0.06617 D33 -2.10172 0.00004 0.00000 -0.07357 -0.07362 -2.17534 D34 2.16480 0.00006 0.00000 -0.07172 -0.07177 2.09303 D35 -2.17172 -0.00019 0.00000 -0.06737 -0.06739 -2.23912 D36 2.01715 -0.00020 0.00000 -0.08225 -0.08225 1.93490 D37 0.00048 -0.00018 0.00000 -0.08040 -0.08039 -0.07991 D38 2.09220 -0.00008 0.00000 -0.06911 -0.06913 2.02307 D39 -0.00211 -0.00008 0.00000 -0.08399 -0.08398 -0.08609 D40 -2.01878 -0.00007 0.00000 -0.08214 -0.08213 -2.10091 D41 -1.13748 0.00055 0.00000 0.03850 0.03845 -1.09903 D42 1.62872 0.00038 0.00000 0.04665 0.04653 1.67525 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.103003 0.001800 NO RMS Displacement 0.036987 0.001200 NO Predicted change in Energy=-1.466936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011765 -0.534214 0.169989 2 6 0 0.122164 0.350954 1.220053 3 6 0 1.201180 0.278134 2.082125 4 6 0 1.010030 -1.647508 2.989449 5 6 0 -0.179176 -2.123860 2.464203 6 6 0 -0.309134 -2.416691 1.125440 7 1 0 -0.882592 -0.491783 -0.455534 8 1 0 0.880298 -0.884037 -0.317708 9 1 0 -0.762833 0.861755 1.568437 10 1 0 2.164839 0.010430 1.689917 11 1 0 1.233077 0.922884 2.940908 12 1 0 1.065411 -1.381285 4.029199 13 1 0 1.936502 -1.982814 2.564606 14 1 0 -1.076437 -1.938671 3.028918 15 1 0 0.520392 -2.843323 0.593532 16 1 0 -1.274943 -2.699442 0.749326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379888 0.000000 3 C 2.405703 1.383021 0.000000 4 C 3.198882 2.812991 2.137258 0.000000 5 C 2.796144 2.786291 2.796595 1.384561 0.000000 6 C 2.131909 2.802647 3.233942 2.409641 1.376563 7 H 1.073042 2.127753 3.372624 4.097026 3.418089 8 H 1.075175 2.112979 2.685667 3.396616 3.224698 9 H 2.113879 1.079587 2.112305 3.385073 3.171269 10 H 2.710060 2.123500 1.074306 2.402316 3.263299 11 H 3.369088 2.126635 1.074350 2.580507 3.391807 12 H 4.095283 3.432444 2.561875 1.074720 2.132986 13 H 3.410041 3.247479 2.425979 1.072973 2.122751 14 H 3.358497 3.154523 3.316350 2.107055 1.076232 15 H 2.407191 3.279408 3.524610 2.722157 2.122836 16 H 2.572832 3.387979 4.095546 3.368356 2.114900 6 7 8 9 10 6 C 0.000000 7 H 2.556091 0.000000 8 H 2.417944 1.811254 0.000000 9 H 3.339206 2.437799 3.050444 0.000000 10 H 3.511424 3.760587 2.545717 3.051356 0.000000 11 H 4.102085 4.244191 3.742725 2.423029 1.807134 12 H 3.375391 4.969785 4.379169 3.798559 2.935618 13 H 2.702283 4.392233 3.260461 4.046027 2.188661 14 H 2.107246 3.777892 4.017583 3.173915 4.012205 15 H 1.073804 2.932344 2.190592 4.040384 3.471336 16 H 1.074335 2.545463 3.013191 3.689894 4.478863 11 12 13 14 15 11 H 0.000000 12 H 2.553758 0.000000 13 H 3.013219 1.807116 0.000000 14 H 3.678328 2.428735 3.048825 0.000000 15 H 4.494709 3.773382 2.575069 3.049486 0.000000 16 H 4.920817 4.239382 3.757948 2.411373 1.807816 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 1.007998 -1.236926 0.211569 2 6 0 1.396009 -0.068758 -0.412069 3 6 0 1.119948 1.165328 0.147903 4 6 0 -1.015138 1.240926 0.207620 5 6 0 -1.387204 0.062116 -0.416063 6 6 0 -1.121743 -1.165595 0.147127 7 1 0 1.187345 -2.181179 -0.265547 8 1 0 1.008690 -1.264544 1.286389 9 1 0 1.598563 -0.103100 -1.471927 10 1 0 1.165209 1.275370 1.215599 11 1 0 1.355556 2.057470 -0.402369 12 1 0 -1.192261 2.181848 -0.280556 13 1 0 -1.022490 1.285921 1.279624 14 1 0 -1.568744 0.101560 -1.476140 15 1 0 -1.180585 -1.283422 1.212823 16 1 0 -1.350499 -2.052465 -0.414414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5498123 3.7577499 2.3851800 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 228.9626843831 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) = -231.602509003 A.U. after 14 cycles Convg = 0.7113D-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 -0.000161670 0.001209477 -0.001675365 2 6 -0.000554218 0.000767411 0.002112110 3 6 0.000631670 0.000405654 0.000815896 4 6 -0.003687108 0.000799364 0.001109440 5 6 0.005453759 0.001427702 0.006022220 6 6 -0.003089696 -0.001638731 -0.003918887 7 1 -0.000305198 -0.000012134 -0.000698461 8 1 -0.000985092 -0.000430994 -0.000185024 9 1 0.001568119 -0.002123682 -0.000718620 10 1 -0.000306274 -0.000171649 -0.000268684 11 1 0.000334232 -0.000012281 -0.000121970 12 1 -0.000294361 -0.000326192 -0.000442246 13 1 0.000641898 -0.000439516 -0.000685344 14 1 -0.000241498 0.000472007 -0.000687859 15 1 0.000577018 0.000471405 0.000418944 16 1 0.000418419 -0.000397842 -0.001076150 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022220 RMS 0.001683277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005288821 RMS 0.000859653 Search for a saddle point. Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 33 34 35 36 37 38 39 40 41 43 44 45 46 Eigenvalues --- -0.17603 0.00301 0.00916 0.01071 0.01480 Eigenvalues --- 0.01735 0.02297 0.03048 0.03117 0.04026 Eigenvalues --- 0.04527 0.04925 0.05318 0.05748 0.05901 Eigenvalues --- 0.05955 0.06802 0.06944 0.07339 0.08854 Eigenvalues --- 0.09921 0.10953 0.11562 0.12477 0.14071 Eigenvalues --- 0.14159 0.18326 0.27637 0.30230 0.32187 Eigenvalues --- 0.32730 0.34667 0.37071 0.38142 0.38240 Eigenvalues --- 0.38638 0.38719 0.40077 0.40673 0.42920 Eigenvalues --- 0.45512 0.518261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21706 0.01571 -0.02177 -0.25452 0.02518 R6 R7 R8 R9 R10 1 0.53534 0.00017 0.00442 -0.20092 -0.02210 R11 R12 R13 R14 R15 1 -0.00171 0.23618 -0.02544 -0.00071 0.00029 R16 A1 A2 A3 A4 1 -0.52103 -0.10230 -0.00186 0.03319 -0.02380 A5 A6 A7 A8 A9 1 0.01996 0.00779 -0.04004 0.05717 -0.00762 A10 A11 A12 A13 A14 1 -0.14044 0.06299 0.01134 -0.13416 -0.00595 A15 A16 A17 A18 A19 1 -0.01415 0.05390 0.00279 0.02304 0.02150 A20 A21 A22 A23 A24 1 -0.00535 -0.01215 -0.03290 -0.01431 -0.02233 A25 A26 A27 A28 A29 1 0.11393 0.03599 -0.00809 0.04276 0.14104 A30 D1 D2 D3 D4 1 -0.04832 0.09633 0.08233 -0.03656 -0.05056 D5 D6 D7 D8 D9 1 0.06569 -0.10651 0.01911 0.08214 -0.09007 D10 D11 D12 D13 D14 1 0.03555 0.00787 0.00251 -0.01718 -0.00398 D15 D16 D17 D18 D19 1 -0.00934 -0.02903 0.01050 0.00514 -0.01455 D20 D21 D22 D23 D24 1 -0.00041 -0.00986 -0.07643 -0.08589 0.09618 D25 D26 D27 D28 D29 1 0.08672 0.09927 -0.04766 0.11021 -0.03672 D30 D31 D32 D33 D34 1 0.02015 0.00615 -0.01143 -0.02582 -0.03047 D35 D36 D37 D38 D39 1 0.04106 0.02666 0.02201 0.00434 -0.01005 D40 D41 D42 1 -0.01470 -0.08490 -0.07396 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04258 0.21706 0.00099 -0.17603 2 R2 0.00179 0.01571 0.00091 0.00301 3 R3 0.00179 -0.02177 -0.00031 0.00916 4 R4 -0.04561 -0.25452 0.00016 0.01071 5 R5 0.00022 0.02518 0.00028 0.01480 6 R6 0.32660 0.53534 -0.00043 0.01735 7 R7 -0.00250 0.00017 -0.00046 0.02297 8 R8 -0.00289 0.00442 0.00033 0.03048 9 R9 -0.03149 -0.20092 0.00029 0.03117 10 R10 -0.00266 -0.02210 -0.00024 0.04026 11 R11 -0.00280 -0.00171 0.00067 0.04527 12 R12 0.02551 0.23618 -0.00003 0.04925 13 R13 -0.00006 -0.02544 -0.00010 0.05318 14 R14 0.00155 -0.00071 -0.00031 0.05748 15 R15 0.00203 0.00029 0.00025 0.05901 16 R16 -0.37033 -0.52103 0.00013 0.05955 17 A1 0.02289 -0.10230 0.00022 0.06802 18 A2 0.05223 -0.00186 0.00048 0.06944 19 A3 -0.23080 0.03319 -0.00044 0.07339 20 A4 -0.03168 -0.02380 0.00064 0.08854 21 A5 0.00283 0.01996 -0.00012 0.09921 22 A6 0.02115 0.00779 -0.00188 0.10953 23 A7 -0.04659 -0.04004 0.00029 0.11562 24 A8 -0.00236 0.05717 -0.00012 0.12477 25 A9 0.03139 -0.00762 -0.00023 0.14071 26 A10 -0.02415 -0.14044 -0.00121 0.14159 27 A11 -0.01445 0.06299 0.00235 0.18326 28 A12 0.01507 0.01134 -0.00399 0.27637 29 A13 -0.08925 -0.13416 0.00183 0.30230 30 A14 0.06970 -0.00595 0.00055 0.32187 31 A15 -0.11580 -0.01415 0.00030 0.32730 32 A16 -0.10506 0.05390 0.00159 0.34667 33 A17 -0.10624 0.00279 -0.00394 0.37071 34 A18 0.29050 0.02304 -0.00021 0.38142 35 A19 0.01013 0.02150 -0.00097 0.38240 36 A20 -0.00887 -0.00535 0.00037 0.38638 37 A21 0.03386 -0.01215 0.00008 0.38719 38 A22 -0.00710 -0.03290 0.00008 0.40077 39 A23 -0.01331 -0.01431 0.00215 0.40673 40 A24 -0.01805 -0.02233 -0.00064 0.42920 41 A25 0.12219 0.11393 0.00219 0.45512 42 A26 0.09574 0.03599 0.00123 0.51826 43 A27 0.06500 -0.00809 0.000001000.00000 44 A28 0.00329 0.04276 0.000001000.00000 45 A29 0.03620 0.14104 0.000001000.00000 46 A30 0.03567 -0.04832 0.000001000.00000 47 D1 0.21712 0.09633 0.000001000.00000 48 D2 0.23600 0.08233 0.000001000.00000 49 D3 -0.16678 -0.03656 0.000001000.00000 50 D4 -0.14789 -0.05056 0.000001000.00000 51 D5 0.08688 0.06569 0.000001000.00000 52 D6 0.02934 -0.10651 0.000001000.00000 53 D7 0.12234 0.01911 0.000001000.00000 54 D8 0.06442 0.08214 0.000001000.00000 55 D9 0.00688 -0.09007 0.000001000.00000 56 D10 0.09988 0.03555 0.000001000.00000 57 D11 -0.00547 0.00787 0.000001000.00000 58 D12 0.11538 0.00251 0.000001000.00000 59 D13 -0.16559 -0.01718 0.000001000.00000 60 D14 0.01146 -0.00398 0.000001000.00000 61 D15 0.13231 -0.00934 0.000001000.00000 62 D16 -0.14865 -0.02903 0.000001000.00000 63 D17 0.00325 0.01050 0.000001000.00000 64 D18 0.12410 0.00514 0.000001000.00000 65 D19 -0.15687 -0.01455 0.000001000.00000 66 D20 0.04306 -0.00041 0.000001000.00000 67 D21 -0.07123 -0.00986 0.000001000.00000 68 D22 0.01901 -0.07643 0.000001000.00000 69 D23 -0.09528 -0.08589 0.000001000.00000 70 D24 0.26965 0.09618 0.000001000.00000 71 D25 0.15536 0.08672 0.000001000.00000 72 D26 -0.04771 0.09927 0.000001000.00000 73 D27 -0.13073 -0.04766 0.000001000.00000 74 D28 0.05872 0.11021 0.000001000.00000 75 D29 -0.02430 -0.03672 0.000001000.00000 76 D30 -0.00006 0.02015 0.000001000.00000 77 D31 0.01882 0.00615 0.000001000.00000 78 D32 0.00186 -0.01143 0.000001000.00000 79 D33 -0.00194 -0.02582 0.000001000.00000 80 D34 0.00372 -0.03047 0.000001000.00000 81 D35 -0.11248 0.04106 0.000001000.00000 82 D36 -0.11627 0.02666 0.000001000.00000 83 D37 -0.11062 0.02201 0.000001000.00000 84 D38 0.09764 0.00434 0.000001000.00000 85 D39 0.09385 -0.01005 0.000001000.00000 86 D40 0.09950 -0.01470 0.000001000.00000 87 D41 -0.09071 -0.08490 0.000001000.00000 88 D42 0.01573 -0.07396 0.000001000.00000 RFO step: Lambda0=5.537027495D-06 Lambda=-5.22500027D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03362842 RMS(Int)= 0.00045025 Iteration 2 RMS(Cart)= 0.00059628 RMS(Int)= 0.00013435 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60761 0.00150 0.00000 0.00259 0.00262 2.61023 R2 2.02776 0.00065 0.00000 0.00199 0.00199 2.02975 R3 2.03179 -0.00059 0.00000 -0.00120 -0.00120 2.03058 R4 2.61353 0.00063 0.00000 -0.00063 -0.00067 2.61286 R5 2.04012 -0.00252 0.00000 -0.00605 -0.00605 2.03408 R6 4.03883 -0.00042 0.00000 -0.00501 -0.00502 4.03381 R7 2.03014 -0.00013 0.00000 0.00009 0.00009 2.03024 R8 2.03023 -0.00009 0.00000 -0.00081 -0.00081 2.02942 R9 2.61644 -0.00287 0.00000 -0.00949 -0.00945 2.60699 R10 2.03093 -0.00052 0.00000 -0.00171 -0.00171 2.02922 R11 2.02763 0.00096 0.00000 0.00289 0.00289 2.03051 R12 2.60133 0.00529 0.00000 0.01350 0.01347 2.61480 R13 2.03378 -0.00008 0.00000 0.00128 0.00128 2.03506 R14 2.02920 0.00005 0.00000 0.00081 0.00081 2.03000 R15 2.03020 0.00011 0.00000 -0.00056 -0.00056 2.02964 R16 4.02872 0.00041 0.00000 0.00602 0.00603 4.03475 A1 2.09094 0.00045 0.00000 -0.00051 -0.00046 2.09048 A2 2.06390 0.00025 0.00000 0.00733 0.00735 2.07126 A3 2.00620 -0.00043 0.00000 -0.00318 -0.00320 2.00300 A4 2.11330 0.00178 0.00000 0.00990 0.00969 2.12299 A5 2.05954 -0.00119 0.00000 -0.00970 -0.00962 2.04992 A6 2.05254 -0.00050 0.00000 -0.00049 -0.00041 2.05213 A7 1.81551 -0.00033 0.00000 -0.00541 -0.00588 1.80964 A8 2.07761 -0.00029 0.00000 -0.00606 -0.00604 2.07157 A9 2.08268 0.00034 0.00000 0.00607 0.00613 2.08881 A10 1.58149 0.00061 0.00000 0.01240 0.01252 1.59402 A11 1.77626 -0.00035 0.00000 -0.00959 -0.00934 1.76691 A12 1.99845 -0.00001 0.00000 0.00143 0.00143 1.99988 A13 1.79851 -0.00004 0.00000 0.00183 0.00147 1.79998 A14 1.75475 0.00028 0.00000 0.00397 0.00422 1.75898 A15 1.60705 -0.00006 0.00000 -0.00929 -0.00928 1.59777 A16 2.09036 -0.00008 0.00000 -0.00256 -0.00253 2.08783 A17 2.07591 -0.00021 0.00000 0.00135 0.00138 2.07730 A18 1.99982 0.00020 0.00000 0.00295 0.00293 2.00275 A19 2.12142 0.00156 0.00000 0.00190 0.00163 2.12305 A20 2.04634 -0.00024 0.00000 0.00578 0.00591 2.05224 A21 2.05805 -0.00134 0.00000 -0.00959 -0.00951 2.04854 A22 2.08672 -0.00040 0.00000 -0.01092 -0.01092 2.07580 A23 2.07297 0.00080 0.00000 0.01191 0.01201 2.08498 A24 2.00038 -0.00016 0.00000 0.00118 0.00118 2.00156 A25 1.81205 -0.00095 0.00000 -0.00694 -0.00736 1.80469 A26 1.75481 0.00049 0.00000 0.00785 0.00809 1.76290 A27 1.60252 -0.00007 0.00000 -0.00804 -0.00793 1.59459 A28 1.80786 -0.00058 0.00000 -0.00322 -0.00373 1.80413 A29 1.59187 0.00011 0.00000 0.01113 0.01133 1.60320 A30 1.77306 -0.00005 0.00000 -0.01289 -0.01266 1.76040 D1 3.08612 0.00003 0.00000 -0.01440 -0.01456 3.07156 D2 0.31177 -0.00011 0.00000 -0.01325 -0.01330 0.29847 D3 -0.59180 0.00043 0.00000 -0.00795 -0.00796 -0.59975 D4 2.91704 0.00030 0.00000 -0.00681 -0.00669 2.91034 D5 -1.08403 -0.00082 0.00000 -0.03511 -0.03498 -1.11900 D6 0.63860 -0.00038 0.00000 -0.02561 -0.02561 0.61299 D7 -3.04624 -0.00032 0.00000 -0.02230 -0.02215 -3.06839 D8 1.69174 -0.00082 0.00000 -0.03812 -0.03810 1.65364 D9 -2.86882 -0.00038 0.00000 -0.02862 -0.02873 -2.89755 D10 -0.27048 -0.00032 0.00000 -0.02532 -0.02527 -0.29575 D11 -0.06520 0.00002 0.00000 0.04877 0.04873 -0.01647 D12 -2.23222 0.00001 0.00000 0.04927 0.04921 -2.18301 D13 2.03551 -0.00022 0.00000 0.04781 0.04776 2.08327 D14 -2.16306 0.00019 0.00000 0.05229 0.05229 -2.11077 D15 1.95311 0.00019 0.00000 0.05278 0.05277 2.00588 D16 -0.06235 -0.00005 0.00000 0.05132 0.05131 -0.01103 D17 2.10936 0.00010 0.00000 0.04895 0.04898 2.15834 D18 -0.05765 0.00009 0.00000 0.04945 0.04946 -0.00820 D19 -2.07310 -0.00014 0.00000 0.04799 0.04800 -2.02510 D20 1.16086 -0.00038 0.00000 -0.01925 -0.01951 1.14135 D21 -1.61576 -0.00001 0.00000 -0.01141 -0.01154 -1.62730 D22 3.08800 -0.00010 0.00000 -0.01423 -0.01441 3.07359 D23 0.31138 0.00027 0.00000 -0.00639 -0.00644 0.30494 D24 -0.58143 -0.00021 0.00000 -0.00975 -0.00981 -0.59125 D25 2.92513 0.00015 0.00000 -0.00191 -0.00184 2.92329 D26 0.63444 -0.00033 0.00000 -0.02339 -0.02345 0.61099 D27 -3.04717 0.00012 0.00000 -0.01859 -0.01847 -3.06564 D28 -2.87447 -0.00047 0.00000 -0.02819 -0.02832 -2.90279 D29 -0.27290 -0.00003 0.00000 -0.02339 -0.02334 -0.29624 D30 1.14912 -0.00013 0.00000 -0.01905 -0.01923 1.12989 D31 -1.62523 -0.00026 0.00000 -0.01791 -0.01797 -1.64320 D32 -0.06617 -0.00002 0.00000 0.05497 0.05488 -0.01130 D33 -2.17534 0.00046 0.00000 0.06363 0.06357 -2.11177 D34 2.09303 0.00060 0.00000 0.06133 0.06129 2.15432 D35 -2.23912 -0.00035 0.00000 0.05492 0.05488 -2.18424 D36 1.93490 0.00013 0.00000 0.06358 0.06357 1.99848 D37 -0.07991 0.00028 0.00000 0.06128 0.06129 -0.01862 D38 2.02307 0.00005 0.00000 0.05898 0.05895 2.08202 D39 -0.08609 0.00053 0.00000 0.06764 0.06764 -0.01845 D40 -2.10091 0.00067 0.00000 0.06534 0.06537 -2.03554 D41 -1.09903 0.00003 0.00000 -0.03106 -0.03104 -1.13006 D42 1.67525 -0.00011 0.00000 -0.03585 -0.03591 1.63934 Item Value Threshold Converged? Maximum Force 0.005289 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.093326 0.001800 NO RMS Displacement 0.033687 0.001200 NO Predicted change in Energy=-2.780535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037193 -0.523878 0.168265 2 6 0 0.126903 0.346160 1.228467 3 6 0 1.219898 0.264383 2.071343 4 6 0 0.992724 -1.639445 3.009617 5 6 0 -0.180136 -2.119532 2.464546 6 6 0 -0.285164 -2.419988 1.117960 7 1 0 -0.928896 -0.475270 -0.428546 8 1 0 0.835537 -0.870754 -0.353895 9 1 0 -0.749797 0.850485 1.596791 10 1 0 2.168966 -0.024226 1.658770 11 1 0 1.282463 0.912457 2.925389 12 1 0 1.020286 -1.357496 4.045390 13 1 0 1.930576 -1.980259 2.611076 14 1 0 -1.093811 -1.931233 3.002572 15 1 0 0.568555 -2.826260 0.607979 16 1 0 -1.233897 -2.724617 0.717132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381276 0.000000 3 C 2.413160 1.382666 0.000000 4 C 3.221568 2.804419 2.134602 0.000000 5 C 2.799902 2.775211 2.792446 1.379560 0.000000 6 C 2.135099 2.798854 3.221801 2.412595 1.383690 7 H 1.074095 2.129590 3.378439 4.107176 3.410897 8 H 1.074538 2.118233 2.705190 3.453810 3.245712 9 H 2.106505 1.076387 2.109126 3.351448 3.146189 10 H 2.708947 2.119520 1.074356 2.411900 3.249286 11 H 3.377319 2.129684 1.073922 2.569678 3.397724 12 H 4.104301 3.411104 2.562655 1.073816 2.126212 13 H 3.458394 3.252240 2.415531 1.074502 2.120371 14 H 3.336224 3.134344 3.322826 2.106851 1.076908 15 H 2.421001 3.262562 3.481058 2.712253 2.122933 16 H 2.564490 3.397486 4.097454 3.375045 2.128379 6 7 8 9 10 6 C 0.000000 7 H 2.566710 0.000000 8 H 2.412976 1.809753 0.000000 9 H 3.337837 2.427281 3.046494 0.000000 10 H 3.472017 3.762589 2.558410 3.047644 0.000000 11 H 4.102371 4.250268 3.759427 2.428805 1.807646 12 H 3.376823 4.959207 4.429984 3.742193 2.965305 13 H 2.707815 4.436313 3.349800 4.028186 2.188557 14 H 2.108212 3.730898 4.014084 3.135685 4.011009 15 H 1.074231 2.973869 2.195560 4.029175 3.393652 16 H 1.074038 2.542669 2.977661 3.713422 4.445028 11 12 13 14 15 11 H 0.000000 12 H 2.544765 0.000000 13 H 2.981048 1.809342 0.000000 14 H 3.706644 2.426118 3.050015 0.000000 15 H 4.456239 3.765252 2.565779 3.049363 0.000000 16 H 4.943357 4.245899 3.762311 2.423287 1.808612 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 -1.077062 1.196872 0.185223 2 6 0 -1.389934 -0.008730 -0.411902 3 6 0 -1.054747 -1.216152 0.172519 4 6 0 1.079729 -1.196191 0.184304 5 6 0 1.385226 0.007522 -0.416473 6 6 0 1.057908 1.216274 0.172069 7 1 0 -1.293646 2.116905 -0.324983 8 1 0 -1.096611 1.261511 1.257637 9 1 0 -1.578746 -0.003404 -1.471586 10 1 0 -1.084852 -1.296832 1.243418 11 1 0 -1.252566 -2.133088 -0.350361 12 1 0 1.292048 -2.114868 -0.329540 13 1 0 1.103429 -1.264550 1.256367 14 1 0 1.556918 0.004860 -1.479604 15 1 0 1.098537 1.301185 1.242168 16 1 0 1.248772 2.130716 -0.357952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340463 3.7710010 2.3851902 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 228.9483518238 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) = -231.602764248 A.U. after 14 cycles Convg = 0.7517D-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 0.000697795 -0.000684287 -0.000008973 2 6 0.000550804 0.001062857 0.000666226 3 6 -0.000195549 0.000866920 -0.001488788 4 6 0.000505656 0.000759097 0.000808089 5 6 -0.001097128 -0.001991660 -0.002149979 6 6 -0.000760742 0.000440372 0.001655430 7 1 0.000209390 0.000232189 0.000051408 8 1 -0.000288036 0.000020245 -0.000211264 9 1 -0.000028017 -0.000347460 0.000393492 10 1 -0.000007494 -0.000230187 0.000154316 11 1 -0.000187990 0.000109981 -0.000032774 12 1 0.000165603 -0.000161584 0.000147353 13 1 -0.000338560 -0.000228599 0.000129604 14 1 0.000505749 0.000146548 -0.000123561 15 1 0.000144409 0.000363226 -0.000022624 16 1 0.000124109 -0.000357659 0.000032046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149979 RMS 0.000678670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001657181 RMS 0.000321165 Search for a saddle point. Step number 47 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- -0.17556 0.00014 0.01001 0.01359 0.01527 Eigenvalues --- 0.01707 0.02368 0.03024 0.03154 0.04127 Eigenvalues --- 0.04532 0.04886 0.05150 0.05814 0.05858 Eigenvalues --- 0.05967 0.06779 0.06933 0.07193 0.08598 Eigenvalues --- 0.09930 0.10994 0.11443 0.12445 0.14124 Eigenvalues --- 0.14209 0.17964 0.27493 0.28478 0.32177 Eigenvalues --- 0.32731 0.34663 0.37233 0.38142 0.38243 Eigenvalues --- 0.38639 0.38718 0.40077 0.40569 0.42849 Eigenvalues --- 0.44301 0.502241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21787 0.01572 -0.02279 -0.25597 0.02173 R6 R7 R8 R9 R10 1 0.53951 0.00007 0.00433 -0.20235 -0.02281 R11 R12 R13 R14 R15 1 -0.00253 0.23756 -0.02697 -0.00066 0.00042 R16 A1 A2 A3 A4 1 -0.51661 -0.10124 -0.00275 0.03467 -0.02524 A5 A6 A7 A8 A9 1 0.02081 0.00839 -0.04232 0.05613 -0.00634 A10 A11 A12 A13 A14 1 -0.14151 0.06386 0.01165 -0.13138 -0.00227 A15 A16 A17 A18 A19 1 -0.02003 0.05325 0.00356 0.02174 0.02703 A20 A21 A22 A23 A24 1 -0.00767 -0.01652 -0.03170 -0.01564 -0.02230 A25 A26 A27 A28 A29 1 0.11186 0.03673 -0.00792 0.04667 0.13647 A30 D1 D2 D3 D4 1 -0.04544 0.09803 0.08380 -0.03434 -0.04857 D5 D6 D7 D8 D9 1 0.06239 -0.11208 0.01568 0.07912 -0.09535 D10 D11 D12 D13 D14 1 0.03242 0.00919 0.00266 -0.01486 -0.00058 D15 D16 D17 D18 D19 1 -0.00710 -0.02462 0.01248 0.00596 -0.01156 D20 D21 D22 D23 D24 1 -0.00703 -0.01181 -0.07657 -0.08135 0.09448 D25 D26 D27 D28 D29 1 0.08970 0.10252 -0.04616 0.10906 -0.03962 D30 D31 D32 D33 D34 1 0.02159 0.00736 -0.01291 -0.02827 -0.03074 D35 D36 D37 D38 D39 1 0.03851 0.02315 0.02069 0.00036 -0.01500 D40 D41 D42 1 -0.01746 -0.07745 -0.07091 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04230 0.21787 0.00004 -0.17556 2 R2 0.00188 0.01572 0.00040 0.00014 3 R3 0.00173 -0.02279 -0.00024 0.01001 4 R4 -0.04692 -0.25597 0.00028 0.01359 5 R5 -0.00005 0.02173 0.00024 0.01527 6 R6 0.32647 0.53951 -0.00013 0.01707 7 R7 -0.00250 0.00007 -0.00030 0.02368 8 R8 -0.00294 0.00433 -0.00015 0.03024 9 R9 -0.03163 -0.20235 -0.00003 0.03154 10 R10 -0.00275 -0.02281 0.00015 0.04127 11 R11 -0.00269 -0.00253 -0.00010 0.04532 12 R12 0.02610 0.23756 0.00010 0.04886 13 R13 0.00000 -0.02697 -0.00015 0.05150 14 R14 0.00158 -0.00066 0.00025 0.05814 15 R15 0.00200 0.00042 -0.00014 0.05858 16 R16 -0.37034 -0.51661 0.00007 0.05967 17 A1 0.02244 -0.10124 -0.00008 0.06779 18 A2 0.05393 -0.00275 0.00024 0.06933 19 A3 -0.22904 0.03467 0.00005 0.07193 20 A4 -0.03359 -0.02524 0.00042 0.08598 21 A5 0.00352 0.02081 -0.00017 0.09930 22 A6 0.02209 0.00839 0.00045 0.10994 23 A7 -0.04658 -0.04232 -0.00004 0.11443 24 A8 -0.00303 0.05613 -0.00007 0.12445 25 A9 0.03187 -0.00634 -0.00010 0.14124 26 A10 -0.02387 -0.14151 -0.00080 0.14209 27 A11 -0.01499 0.06386 -0.00086 0.17964 28 A12 0.01516 0.01165 0.00062 0.27493 29 A13 -0.08935 -0.13138 -0.00010 0.28478 30 A14 0.06958 -0.00227 -0.00023 0.32177 31 A15 -0.11690 -0.02003 -0.00021 0.32731 32 A16 -0.10575 0.05325 -0.00025 0.34663 33 A17 -0.10689 0.00356 0.00144 0.37233 34 A18 0.29222 0.02174 0.00008 0.38142 35 A19 0.01237 0.02703 0.00039 0.38243 36 A20 -0.00969 -0.00767 -0.00014 0.38639 37 A21 0.03313 -0.01652 -0.00012 0.38718 38 A22 -0.00770 -0.03170 -0.00021 0.40077 39 A23 -0.01225 -0.01564 -0.00020 0.40569 40 A24 -0.01797 -0.02230 0.00021 0.42849 41 A25 0.12244 0.11186 0.00137 0.44301 42 A26 0.09647 0.03673 -0.00132 0.50224 43 A27 0.06329 -0.00792 0.000001000.00000 44 A28 0.00268 0.04667 0.000001000.00000 45 A29 0.03655 0.13647 0.000001000.00000 46 A30 0.03548 -0.04544 0.000001000.00000 47 D1 0.21559 0.09803 0.000001000.00000 48 D2 0.23495 0.08380 0.000001000.00000 49 D3 -0.16728 -0.03434 0.000001000.00000 50 D4 -0.14792 -0.04857 0.000001000.00000 51 D5 0.08589 0.06239 0.000001000.00000 52 D6 0.02883 -0.11208 0.000001000.00000 53 D7 0.12214 0.01568 0.000001000.00000 54 D8 0.06276 0.07912 0.000001000.00000 55 D9 0.00570 -0.09535 0.000001000.00000 56 D10 0.09901 0.03242 0.000001000.00000 57 D11 -0.00500 0.00919 0.000001000.00000 58 D12 0.11719 0.00266 0.000001000.00000 59 D13 -0.16461 -0.01486 0.000001000.00000 60 D14 0.01299 -0.00058 0.000001000.00000 61 D15 0.13517 -0.00710 0.000001000.00000 62 D16 -0.14663 -0.02462 0.000001000.00000 63 D17 0.00474 0.01248 0.000001000.00000 64 D18 0.12692 0.00596 0.000001000.00000 65 D19 -0.15487 -0.01156 0.000001000.00000 66 D20 0.04278 -0.00703 0.000001000.00000 67 D21 -0.07212 -0.01181 0.000001000.00000 68 D22 0.01779 -0.07657 0.000001000.00000 69 D23 -0.09711 -0.08135 0.000001000.00000 70 D24 0.27038 0.09448 0.000001000.00000 71 D25 0.15548 0.08970 0.000001000.00000 72 D26 -0.04842 0.10252 0.000001000.00000 73 D27 -0.13112 -0.04616 0.000001000.00000 74 D28 0.05755 0.10906 0.000001000.00000 75 D29 -0.02515 -0.03962 0.000001000.00000 76 D30 -0.00197 0.02159 0.000001000.00000 77 D31 0.01738 0.00736 0.000001000.00000 78 D32 0.00446 -0.01291 0.000001000.00000 79 D33 0.00126 -0.02827 0.000001000.00000 80 D34 0.00682 -0.03074 0.000001000.00000 81 D35 -0.11001 0.03851 0.000001000.00000 82 D36 -0.11321 0.02315 0.000001000.00000 83 D37 -0.10765 0.02069 0.000001000.00000 84 D38 0.09904 0.00036 0.000001000.00000 85 D39 0.09584 -0.01500 0.000001000.00000 86 D40 0.10140 -0.01746 0.000001000.00000 87 D41 -0.09099 -0.07745 0.000001000.00000 88 D42 0.01499 -0.07091 0.000001000.00000 RFO step: Lambda0=8.893752956D-09 Lambda=-3.64361513D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.03751599 RMS(Int)= 0.00059209 Iteration 2 RMS(Cart)= 0.00074763 RMS(Int)= 0.00016936 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61023 0.00046 0.00000 0.00710 0.00708 2.61731 R2 2.02975 -0.00019 0.00000 -0.00049 -0.00049 2.02926 R3 2.03058 -0.00014 0.00000 -0.00117 -0.00117 2.02941 R4 2.61286 -0.00105 0.00000 -0.00677 -0.00674 2.60612 R5 2.03408 -0.00001 0.00000 0.00106 0.00106 2.03514 R6 4.03381 0.00086 0.00000 0.01218 0.01217 4.04599 R7 2.03024 0.00000 0.00000 -0.00005 -0.00005 2.03019 R8 2.02942 0.00003 0.00000 0.00016 0.00016 2.02958 R9 2.60699 0.00110 0.00000 0.00994 0.00990 2.61689 R10 2.02922 0.00010 0.00000 0.00120 0.00120 2.03042 R11 2.03051 -0.00027 0.00000 -0.00282 -0.00282 2.02769 R12 2.61480 -0.00166 0.00000 -0.01303 -0.01301 2.60179 R13 2.03506 -0.00047 0.00000 -0.00114 -0.00114 2.03393 R14 2.03000 -0.00001 0.00000 0.00013 0.00013 2.03013 R15 2.02964 -0.00002 0.00000 -0.00005 -0.00005 2.02958 R16 4.03475 0.00036 0.00000 -0.00713 -0.00713 4.02762 A1 2.09048 -0.00011 0.00000 -0.01344 -0.01334 2.07714 A2 2.07126 0.00005 0.00000 0.00461 0.00451 2.07576 A3 2.00300 -0.00008 0.00000 -0.00016 -0.00025 2.00276 A4 2.12299 -0.00017 0.00000 -0.00363 -0.00401 2.11898 A5 2.04992 0.00018 0.00000 0.00050 0.00065 2.05057 A6 2.05213 -0.00006 0.00000 0.00143 0.00160 2.05373 A7 1.80964 -0.00014 0.00000 -0.00665 -0.00719 1.80244 A8 2.07157 0.00026 0.00000 -0.00038 -0.00034 2.07123 A9 2.08881 -0.00024 0.00000 0.00390 0.00390 2.09271 A10 1.59402 -0.00021 0.00000 0.01380 0.01392 1.60794 A11 1.76691 0.00022 0.00000 -0.01313 -0.01285 1.75407 A12 1.99988 0.00006 0.00000 -0.00007 -0.00006 1.99982 A13 1.79998 0.00018 0.00000 0.00692 0.00627 1.80625 A14 1.75898 0.00008 0.00000 0.01074 0.01104 1.77002 A15 1.59777 0.00005 0.00000 -0.01605 -0.01584 1.58193 A16 2.08783 0.00016 0.00000 -0.00646 -0.00641 2.08141 A17 2.07730 -0.00032 0.00000 0.00066 0.00072 2.07802 A18 2.00275 -0.00001 0.00000 0.00491 0.00491 2.00766 A19 2.12305 0.00008 0.00000 0.00024 -0.00006 2.12299 A20 2.05224 -0.00027 0.00000 -0.00197 -0.00203 2.05022 A21 2.04854 0.00013 0.00000 0.00980 0.00983 2.05837 A22 2.07580 0.00007 0.00000 -0.00234 -0.00229 2.07351 A23 2.08498 -0.00010 0.00000 0.00531 0.00535 2.09033 A24 2.00156 0.00002 0.00000 -0.00165 -0.00166 1.99990 A25 1.80469 0.00032 0.00000 0.01164 0.01108 1.81577 A26 1.76290 -0.00015 0.00000 0.00231 0.00262 1.76552 A27 1.59459 0.00010 0.00000 0.00460 0.00469 1.59929 A28 1.80413 0.00003 0.00000 -0.00313 -0.00365 1.80048 A29 1.60320 -0.00043 0.00000 -0.00858 -0.00854 1.59466 A30 1.76040 0.00039 0.00000 0.00836 0.00866 1.76907 D1 3.07156 0.00020 0.00000 -0.02105 -0.02124 3.05031 D2 0.29847 0.00037 0.00000 -0.01620 -0.01628 0.28219 D3 -0.59975 -0.00011 0.00000 -0.03958 -0.03958 -0.63933 D4 2.91034 0.00006 0.00000 -0.03474 -0.03461 2.87573 D5 -1.11900 0.00019 0.00000 -0.02189 -0.02170 -1.14071 D6 0.61299 -0.00006 0.00000 -0.00958 -0.00956 0.60343 D7 -3.06839 0.00012 0.00000 -0.00265 -0.00246 -3.07084 D8 1.65364 0.00006 0.00000 -0.02693 -0.02687 1.62677 D9 -2.89755 -0.00018 0.00000 -0.01461 -0.01473 -2.91228 D10 -0.29575 0.00000 0.00000 -0.00769 -0.00762 -0.30337 D11 -0.01647 0.00039 0.00000 0.06103 0.06100 0.04452 D12 -2.18301 0.00011 0.00000 0.06103 0.06095 -2.12206 D13 2.08327 0.00010 0.00000 0.05829 0.05823 2.14150 D14 -2.11077 0.00020 0.00000 0.05848 0.05850 -2.05227 D15 2.00588 -0.00008 0.00000 0.05847 0.05845 2.06433 D16 -0.01103 -0.00009 0.00000 0.05573 0.05574 0.04470 D17 2.15834 0.00016 0.00000 0.05694 0.05701 2.21535 D18 -0.00820 -0.00011 0.00000 0.05694 0.05696 0.04876 D19 -2.02510 -0.00012 0.00000 0.05420 0.05424 -1.97086 D20 1.14135 -0.00023 0.00000 -0.02977 -0.02992 1.11142 D21 -1.62730 -0.00007 0.00000 -0.05619 -0.05614 -1.68344 D22 3.07359 0.00007 0.00000 -0.01464 -0.01488 3.05871 D23 0.30494 0.00024 0.00000 -0.04106 -0.04109 0.26385 D24 -0.59125 -0.00030 0.00000 -0.01505 -0.01507 -0.60632 D25 2.92329 -0.00013 0.00000 -0.04147 -0.04128 2.88201 D26 0.61099 0.00001 0.00000 -0.03488 -0.03486 0.57613 D27 -3.06564 0.00001 0.00000 -0.03269 -0.03251 -3.09815 D28 -2.90279 -0.00024 0.00000 -0.01090 -0.01095 -2.91374 D29 -0.29624 -0.00024 0.00000 -0.00871 -0.00860 -0.30484 D30 1.12989 0.00021 0.00000 -0.02572 -0.02583 1.10405 D31 -1.64320 0.00038 0.00000 -0.02088 -0.02087 -1.66407 D32 -0.01130 0.00000 0.00000 0.05669 0.05677 0.04547 D33 -2.11177 0.00004 0.00000 0.06220 0.06224 -2.04952 D34 2.15432 0.00007 0.00000 0.06478 0.06484 2.21916 D35 -2.18424 0.00006 0.00000 0.06588 0.06592 -2.11832 D36 1.99848 0.00011 0.00000 0.07140 0.07140 2.06987 D37 -0.01862 0.00013 0.00000 0.07398 0.07399 0.05537 D38 2.08202 0.00013 0.00000 0.06473 0.06477 2.14680 D39 -0.01845 0.00018 0.00000 0.07025 0.07025 0.05180 D40 -2.03554 0.00020 0.00000 0.07283 0.07284 -1.96270 D41 -1.13006 0.00047 0.00000 -0.02200 -0.02177 -1.15183 D42 1.63934 0.00023 0.00000 0.00198 0.00214 1.64148 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.112244 0.001800 NO RMS Displacement 0.037484 0.001200 NO Predicted change in Energy=-1.267276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058051 -0.520551 0.176787 2 6 0 0.137821 0.353798 1.232929 3 6 0 1.243811 0.256360 2.050983 4 6 0 0.968907 -1.629514 3.026678 5 6 0 -0.191575 -2.123106 2.454566 6 6 0 -0.263974 -2.424129 1.113023 7 1 0 -0.972652 -0.464340 -0.383096 8 1 0 0.793525 -0.855009 -0.385578 9 1 0 -0.725827 0.868631 1.618779 10 1 0 2.177104 -0.056926 1.620871 11 1 0 1.339295 0.904836 2.901781 12 1 0 0.960888 -1.335153 4.059989 13 1 0 1.917356 -1.971370 2.659358 14 1 0 -1.113827 -1.963686 2.986050 15 1 0 0.615066 -2.791927 0.616907 16 1 0 -1.190855 -2.767387 0.692833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385023 0.000000 3 C 2.410611 1.379101 0.000000 4 C 3.225883 2.800315 2.141045 0.000000 5 C 2.788241 2.781358 2.808037 1.384798 0.000000 6 C 2.131326 2.809394 3.215308 2.411117 1.376806 7 H 1.073836 2.124627 3.369994 4.093146 3.378448 8 H 1.073917 2.123847 2.715645 3.503442 3.262654 9 H 2.110709 1.076950 2.107404 3.330921 3.151898 10 H 2.701157 2.116098 1.074328 2.430857 3.251891 11 H 3.377854 2.128907 1.074009 2.564316 3.422279 12 H 4.096471 3.394446 2.578578 1.074451 2.127540 13 H 3.488592 3.256970 2.405528 1.073008 2.124278 14 H 3.330054 3.163983 3.370669 2.109764 1.076307 15 H 2.409552 3.240808 3.426945 2.698778 2.115416 16 H 2.568622 3.434950 4.112811 3.377301 2.125409 6 7 8 9 10 6 C 0.000000 7 H 2.565418 0.000000 8 H 2.413762 1.808870 0.000000 9 H 3.363238 2.417693 3.049067 0.000000 10 H 3.438084 3.755375 2.564579 3.046912 0.000000 11 H 4.105135 4.243838 3.768507 2.431488 1.807661 12 H 3.372057 4.923200 4.474552 3.696104 3.010372 13 H 2.711889 4.458679 3.432331 4.016819 2.193404 14 H 2.107721 3.690408 4.029272 3.168911 4.040999 15 H 1.074298 2.989735 2.188259 4.025100 3.305774 16 H 1.074009 2.551325 2.959379 3.780774 4.421652 11 12 13 14 15 11 H 0.000000 12 H 2.549939 0.000000 13 H 2.943720 1.811456 0.000000 14 H 3.775357 2.419265 3.048747 0.000000 15 H 4.405816 3.754544 2.557515 3.047604 0.000000 16 H 4.976578 4.244883 3.763222 2.431196 1.807683 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 1.048761 -1.221935 0.157596 2 6 0 1.393098 -0.008448 -0.414392 3 6 0 1.084663 1.188069 0.198091 4 6 0 -1.055738 1.222937 0.158891 5 6 0 -1.388219 0.006591 -0.413492 6 6 0 -1.081884 -1.187700 0.199225 7 1 0 1.231348 -2.126781 -0.391075 8 1 0 1.098554 -1.325759 1.225323 9 1 0 1.579559 0.006091 -1.474978 10 1 0 1.105736 1.238403 1.271032 11 1 0 1.304631 2.115383 -0.297083 12 1 0 -1.243683 2.129051 -0.387076 13 1 0 -1.085634 1.321922 1.226905 14 1 0 -1.589326 -0.006127 -1.470768 15 1 0 -1.087321 -1.235186 1.272460 16 1 0 -1.317952 -2.114078 -0.290255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413210 3.7605326 2.3829493 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 228.9077308764 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) = -231.602611315 A.U. after 14 cycles Convg = 0.5022D-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 -0.001218548 0.002064465 0.000575005 2 6 -0.001052286 -0.001439848 -0.001656300 3 6 0.000747255 0.001852945 0.000669730 4 6 -0.004071229 -0.000493376 -0.001032347 5 6 0.004539705 -0.000106250 0.007157676 6 6 -0.000413869 0.000137755 -0.004538197 7 1 0.000260974 -0.000023252 -0.000980330 8 1 0.000161527 -0.000570796 0.000275569 9 1 0.000264566 -0.000884536 0.000333060 10 1 0.000012327 -0.000930922 0.000486190 11 1 -0.000167526 0.000302793 -0.000229790 12 1 0.000735261 -0.000373619 -0.000308926 13 1 0.000520716 -0.000463751 -0.000017616 14 1 -0.000155220 0.000872393 -0.000791601 15 1 -0.000039559 -0.000429104 0.000229568 16 1 -0.000124094 0.000485103 -0.000171690 ------------------------------------------------------------------- Cartesian Forces: Max 0.007157676 RMS 0.001669910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004477694 RMS 0.000733069 Search for a saddle point. Step number 48 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 39 40 41 42 43 44 45 46 47 48 Eigenvalues --- -0.17199 0.00129 0.00869 0.01044 0.01507 Eigenvalues --- 0.01709 0.02328 0.03065 0.03424 0.04168 Eigenvalues --- 0.04505 0.04804 0.05031 0.05873 0.05937 Eigenvalues --- 0.06001 0.06801 0.06977 0.07243 0.08514 Eigenvalues --- 0.09894 0.11046 0.11472 0.12529 0.14159 Eigenvalues --- 0.14515 0.17623 0.27150 0.28319 0.32167 Eigenvalues --- 0.32740 0.34650 0.37404 0.38144 0.38264 Eigenvalues --- 0.38641 0.38720 0.40080 0.40513 0.42780 Eigenvalues --- 0.44204 0.499491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21984 0.01580 -0.02388 -0.25656 0.01961 R6 R7 R8 R9 R10 1 0.53709 0.00017 0.00473 -0.20008 -0.02299 R11 R12 R13 R14 R15 1 -0.00493 0.23559 -0.02862 -0.00058 0.00076 R16 A1 A2 A3 A4 1 -0.51697 -0.10813 -0.00676 0.03848 -0.02488 A5 A6 A7 A8 A9 1 0.02215 0.00944 -0.03984 0.05507 -0.00702 A10 A11 A12 A13 A14 1 -0.14064 0.06844 0.00825 -0.12751 0.00296 A15 A16 A17 A18 A19 1 -0.02921 0.05268 0.00117 0.02455 0.03356 A20 A21 A22 A23 A24 1 -0.01088 -0.01686 -0.02782 -0.01825 -0.02568 A25 A26 A27 A28 A29 1 0.11503 0.04627 -0.01110 0.04930 0.13123 A30 D1 D2 D3 D4 1 -0.03761 0.09562 0.07310 -0.04302 -0.06554 D5 D6 D7 D8 D9 1 0.06711 -0.10528 0.01319 0.09225 -0.08014 D10 D11 D12 D13 D14 1 0.03833 0.01377 0.00609 -0.01271 0.00489 D15 D16 D17 D18 D19 1 -0.00279 -0.02159 0.01894 0.01126 -0.00755 D20 D21 D22 D23 D24 1 -0.01716 -0.03233 -0.07713 -0.09229 0.09336 D25 D26 D27 D28 D29 1 0.07820 0.10559 -0.04960 0.12202 -0.03318 D30 D31 D32 D33 D34 1 0.01090 -0.01161 -0.00576 -0.02211 -0.02182 D35 D36 D37 D38 D39 1 0.04722 0.03087 0.03116 0.00444 -0.01191 D40 D41 D42 1 -0.01162 -0.07034 -0.05391 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05782 0.21984 0.00177 -0.17199 2 R2 0.00248 0.01580 -0.00042 0.00129 3 R3 0.00238 -0.02388 -0.00021 0.00869 4 R4 -0.02757 -0.25656 0.00006 0.01044 5 R5 0.00000 0.01961 -0.00028 0.01507 6 R6 0.35998 0.53709 -0.00024 0.01709 7 R7 -0.00219 0.00017 -0.00046 0.02328 8 R8 -0.00264 0.00473 -0.00040 0.03065 9 R9 -0.05802 -0.20008 -0.00125 0.03424 10 R10 -0.00246 -0.02299 -0.00023 0.04168 11 R11 -0.00236 -0.00493 0.00039 0.04505 12 R12 0.02801 0.23559 -0.00013 0.04804 13 R13 0.00000 -0.02862 0.00039 0.05031 14 R14 0.00221 -0.00058 -0.00007 0.05873 15 R15 0.00266 0.00076 0.00076 0.05937 16 R16 -0.35907 -0.51697 -0.00059 0.06001 17 A1 0.08801 -0.10813 0.00066 0.06801 18 A2 0.08955 -0.00676 -0.00105 0.06977 19 A3 -0.26254 0.03848 0.00050 0.07243 20 A4 -0.03301 -0.02488 -0.00049 0.08514 21 A5 0.01544 0.02215 0.00019 0.09894 22 A6 -0.01857 0.00944 -0.00052 0.11046 23 A7 -0.01362 -0.03984 0.00011 0.11472 24 A8 -0.00851 0.05507 0.00057 0.12529 25 A9 0.02735 -0.00702 -0.00007 0.14159 26 A10 -0.03617 -0.14064 0.00236 0.14515 27 A11 -0.02850 0.06844 0.00082 0.17623 28 A12 0.02021 0.00825 0.00031 0.27150 29 A13 -0.12050 -0.12751 0.00284 0.28319 30 A14 0.06777 0.00296 0.00015 0.32167 31 A15 -0.08947 -0.02921 0.00074 0.32740 32 A16 -0.08636 0.05268 0.00023 0.34650 33 A17 -0.09019 0.00117 -0.00391 0.37404 34 A18 0.25941 0.02455 -0.00028 0.38144 35 A19 0.03357 0.03356 -0.00145 0.38264 36 A20 -0.01534 -0.01088 0.00036 0.38641 37 A21 0.01520 -0.01686 0.00059 0.38720 38 A22 0.00441 -0.02782 0.00046 0.40080 39 A23 -0.03228 -0.01825 0.00103 0.40513 40 A24 -0.01659 -0.02568 -0.00014 0.42780 41 A25 0.11872 0.11503 -0.00151 0.44204 42 A26 -0.07017 0.04627 0.00116 0.49949 43 A27 0.08944 -0.01110 0.000001000.00000 44 A28 0.01377 0.04930 0.000001000.00000 45 A29 0.04207 0.13123 0.000001000.00000 46 A30 0.03399 -0.03761 0.000001000.00000 47 D1 -0.01155 0.09562 0.000001000.00000 48 D2 0.10016 0.07310 0.000001000.00000 49 D3 -0.25971 -0.04302 0.000001000.00000 50 D4 -0.14800 -0.06554 0.000001000.00000 51 D5 0.11665 0.06711 0.000001000.00000 52 D6 0.06271 -0.10528 0.000001000.00000 53 D7 0.14890 0.01319 0.000001000.00000 54 D8 0.01170 0.09225 0.000001000.00000 55 D9 -0.04224 -0.08014 0.000001000.00000 56 D10 0.04396 0.03833 0.000001000.00000 57 D11 -0.01342 0.01377 0.000001000.00000 58 D12 0.10214 0.00609 0.000001000.00000 59 D13 -0.15092 -0.01271 0.000001000.00000 60 D14 0.00855 0.00489 0.000001000.00000 61 D15 0.12411 -0.00279 0.000001000.00000 62 D16 -0.12895 -0.02159 0.000001000.00000 63 D17 -0.00042 0.01894 0.000001000.00000 64 D18 0.11514 0.01126 0.000001000.00000 65 D19 -0.13792 -0.00755 0.000001000.00000 66 D20 0.05148 -0.01716 0.000001000.00000 67 D21 -0.05956 -0.03233 0.000001000.00000 68 D22 0.01027 -0.07713 0.000001000.00000 69 D23 -0.10077 -0.09229 0.000001000.00000 70 D24 0.25914 0.09336 0.000001000.00000 71 D25 0.14810 0.07820 0.000001000.00000 72 D26 -0.05858 0.10559 0.000001000.00000 73 D27 -0.15482 -0.04960 0.000001000.00000 74 D28 0.04717 0.12202 0.000001000.00000 75 D29 -0.04907 -0.03318 0.000001000.00000 76 D30 -0.04969 0.01090 0.000001000.00000 77 D31 0.06202 -0.01161 0.000001000.00000 78 D32 0.01160 -0.00576 0.000001000.00000 79 D33 -0.00717 -0.02211 0.000001000.00000 80 D34 -0.00411 -0.02182 0.000001000.00000 81 D35 -0.10366 0.04722 0.000001000.00000 82 D36 -0.12243 0.03087 0.000001000.00000 83 D37 -0.11937 0.03116 0.000001000.00000 84 D38 0.15405 0.00444 0.000001000.00000 85 D39 0.13528 -0.01191 0.000001000.00000 86 D40 0.13834 -0.01162 0.000001000.00000 87 D41 -0.11810 -0.07034 0.000001000.00000 88 D42 -0.01234 -0.05391 0.000001000.00000 RFO step: Lambda0=1.820597122D-05 Lambda=-3.68766894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03275030 RMS(Int)= 0.00043131 Iteration 2 RMS(Cart)= 0.00055855 RMS(Int)= 0.00013032 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61731 -0.00096 0.00000 -0.00494 -0.00495 2.61237 R2 2.02926 0.00029 0.00000 0.00017 0.00017 2.02942 R3 2.02941 0.00016 0.00000 0.00071 0.00071 2.03012 R4 2.60612 0.00125 0.00000 0.00329 0.00331 2.60943 R5 2.03514 -0.00052 0.00000 -0.00090 -0.00090 2.03424 R6 4.04599 0.00064 0.00000 0.00347 0.00348 4.04946 R7 2.03019 0.00009 0.00000 -0.00020 -0.00020 2.02999 R8 2.02958 -0.00001 0.00000 -0.00010 -0.00010 2.02948 R9 2.61689 -0.00342 0.00000 -0.00561 -0.00563 2.61126 R10 2.03042 -0.00040 0.00000 -0.00079 -0.00079 2.02963 R11 2.02769 0.00061 0.00000 0.00182 0.00182 2.02951 R12 2.60179 0.00448 0.00000 0.00648 0.00648 2.60827 R13 2.03393 -0.00013 0.00000 0.00066 0.00066 2.03459 R14 2.03013 0.00001 0.00000 -0.00017 -0.00017 2.02996 R15 2.02958 0.00002 0.00000 -0.00009 -0.00009 2.02949 R16 4.02762 -0.00017 0.00000 0.01598 0.01598 4.04360 A1 2.07714 0.00024 0.00000 0.01114 0.01117 2.08832 A2 2.07576 0.00019 0.00000 -0.00158 -0.00162 2.07414 A3 2.00276 -0.00024 0.00000 -0.00130 -0.00136 2.00139 A4 2.11898 0.00089 0.00000 0.00288 0.00258 2.12156 A5 2.05057 -0.00015 0.00000 -0.00230 -0.00218 2.04840 A6 2.05373 -0.00068 0.00000 -0.00146 -0.00133 2.05240 A7 1.80244 0.00014 0.00000 0.00067 0.00024 1.80269 A8 2.07123 -0.00008 0.00000 0.00379 0.00379 2.07503 A9 2.09271 0.00015 0.00000 -0.00451 -0.00444 2.08827 A10 1.60794 -0.00040 0.00000 -0.01020 -0.01009 1.59785 A11 1.75407 -0.00010 0.00000 0.00719 0.00740 1.76147 A12 1.99982 0.00010 0.00000 0.00196 0.00194 2.00177 A13 1.80625 -0.00035 0.00000 -0.00561 -0.00609 1.80016 A14 1.77002 0.00032 0.00000 -0.01095 -0.01070 1.75932 A15 1.58193 0.00017 0.00000 0.01244 0.01259 1.59452 A16 2.08141 0.00000 0.00000 0.00789 0.00791 2.08932 A17 2.07802 0.00023 0.00000 -0.00216 -0.00211 2.07590 A18 2.00766 -0.00029 0.00000 -0.00375 -0.00375 2.00391 A19 2.12299 0.00050 0.00000 -0.00179 -0.00201 2.12098 A20 2.05022 0.00014 0.00000 0.00051 0.00049 2.05071 A21 2.05837 -0.00081 0.00000 -0.00470 -0.00467 2.05369 A22 2.07351 -0.00044 0.00000 0.00153 0.00158 2.07509 A23 2.09033 0.00039 0.00000 -0.00206 -0.00203 2.08830 A24 1.99990 0.00002 0.00000 0.00226 0.00223 2.00214 A25 1.81577 -0.00059 0.00000 -0.01095 -0.01135 1.80442 A26 1.76552 0.00066 0.00000 -0.00574 -0.00548 1.76004 A27 1.59929 -0.00044 0.00000 0.00052 0.00060 1.59988 A28 1.80048 0.00018 0.00000 0.00069 0.00027 1.80075 A29 1.59466 0.00059 0.00000 -0.00054 -0.00048 1.59418 A30 1.76907 -0.00073 0.00000 -0.00321 -0.00296 1.76610 D1 3.05031 0.00010 0.00000 0.02273 0.02256 3.07288 D2 0.28219 0.00008 0.00000 0.02573 0.02565 0.30785 D3 -0.63933 0.00038 0.00000 0.03860 0.03860 -0.60073 D4 2.87573 0.00037 0.00000 0.04159 0.04169 2.91742 D5 -1.14071 -0.00043 0.00000 0.01179 0.01192 -1.12879 D6 0.60343 -0.00085 0.00000 0.00134 0.00134 0.60477 D7 -3.07084 -0.00048 0.00000 0.00448 0.00462 -3.06623 D8 1.62677 -0.00031 0.00000 0.00862 0.00865 1.63542 D9 -2.91228 -0.00072 0.00000 -0.00183 -0.00193 -2.91421 D10 -0.30337 -0.00035 0.00000 0.00131 0.00135 -0.30202 D11 0.04452 -0.00053 0.00000 -0.05254 -0.05254 -0.00802 D12 -2.12206 -0.00052 0.00000 -0.05430 -0.05434 -2.17640 D13 2.14150 -0.00030 0.00000 -0.05211 -0.05213 2.08937 D14 -2.05227 -0.00036 0.00000 -0.05361 -0.05360 -2.10587 D15 2.06433 -0.00035 0.00000 -0.05537 -0.05540 2.00893 D16 0.04470 -0.00012 0.00000 -0.05318 -0.05318 -0.00848 D17 2.21535 -0.00035 0.00000 -0.05427 -0.05426 2.16109 D18 0.04876 -0.00035 0.00000 -0.05603 -0.05605 -0.00729 D19 -1.97086 -0.00012 0.00000 -0.05384 -0.05384 -2.02470 D20 1.11142 -0.00051 0.00000 0.03242 0.03230 1.14372 D21 -1.68344 0.00022 0.00000 0.05270 0.05272 -1.63072 D22 3.05871 -0.00036 0.00000 0.01868 0.01849 3.07721 D23 0.26385 0.00038 0.00000 0.03896 0.03891 0.30277 D24 -0.60632 -0.00059 0.00000 0.02167 0.02167 -0.58465 D25 2.88201 0.00015 0.00000 0.04196 0.04208 2.92409 D26 0.57613 0.00041 0.00000 0.01421 0.01423 0.59036 D27 -3.09815 0.00035 0.00000 0.01844 0.01860 -3.07955 D28 -2.91374 -0.00015 0.00000 -0.00517 -0.00524 -2.91898 D29 -0.30484 -0.00021 0.00000 -0.00094 -0.00087 -0.30571 D30 1.10405 -0.00043 0.00000 0.03205 0.03193 1.13599 D31 -1.66407 -0.00045 0.00000 0.03504 0.03502 -1.62904 D32 0.04547 -0.00025 0.00000 -0.04923 -0.04916 -0.00369 D33 -2.04952 0.00001 0.00000 -0.05078 -0.05071 -2.10024 D34 2.21916 -0.00006 0.00000 -0.05259 -0.05254 2.16662 D35 -2.11832 -0.00057 0.00000 -0.05463 -0.05463 -2.17294 D36 2.06987 -0.00030 0.00000 -0.05618 -0.05618 2.01370 D37 0.05537 -0.00038 0.00000 -0.05798 -0.05800 -0.00263 D38 2.14680 -0.00030 0.00000 -0.05269 -0.05268 2.09412 D39 0.05180 -0.00003 0.00000 -0.05424 -0.05423 -0.00243 D40 -1.96270 -0.00010 0.00000 -0.05604 -0.05605 -2.01875 D41 -1.15183 -0.00025 0.00000 0.01394 0.01413 -1.13770 D42 1.64148 -0.00081 0.00000 -0.00544 -0.00534 1.63614 Item Value Threshold Converged? Maximum Force 0.004478 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.101184 0.001800 NO RMS Displacement 0.032813 0.001200 NO Predicted change in Energy=-1.881530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036957 -0.522326 0.168934 2 6 0 0.129273 0.347462 1.230480 3 6 0 1.226416 0.267661 2.065142 4 6 0 0.987620 -1.640107 3.011372 5 6 0 -0.187009 -2.118142 2.462599 6 6 0 -0.284607 -2.423060 1.120007 7 1 0 -0.932191 -0.474091 -0.422290 8 1 0 0.832345 -0.865495 -0.360830 9 1 0 -0.749740 0.840890 1.608188 10 1 0 2.173666 -0.023803 1.650750 11 1 0 1.290684 0.912869 2.921271 12 1 0 1.014433 -1.355989 4.046798 13 1 0 1.924399 -1.983212 2.613710 14 1 0 -1.100432 -1.926990 2.999548 15 1 0 0.576721 -2.817104 0.613288 16 1 0 -1.227607 -2.738037 0.713892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382405 0.000000 3 C 2.411596 1.380851 0.000000 4 C 3.221590 2.803349 2.142884 0.000000 5 C 2.798221 2.774411 2.801392 1.381819 0.000000 6 C 2.139781 2.803443 3.227453 2.410153 1.380237 7 H 1.073925 2.129156 3.375958 4.103084 3.403055 8 H 1.074291 2.120812 2.706413 3.463506 3.252685 9 H 2.106625 1.076474 2.107745 3.338066 3.130903 10 H 2.707612 2.119908 1.074223 2.422899 3.258550 11 H 3.376059 2.127754 1.073956 2.572479 3.403084 12 H 4.103443 3.408357 2.570630 1.074034 2.129325 13 H 3.458039 3.250822 2.419615 1.073969 2.121105 14 H 3.334132 3.132875 3.332241 2.107701 1.076659 15 H 2.416621 3.255091 3.470700 2.702770 2.119383 16 H 2.573713 3.410028 4.108811 3.375070 2.127226 6 7 8 9 10 6 C 0.000000 7 H 2.568370 0.000000 8 H 2.422080 1.808469 0.000000 9 H 3.332872 2.425965 3.048241 0.000000 10 H 3.475807 3.761197 2.560086 3.048903 0.000000 11 H 4.105425 4.247850 3.760962 2.427488 1.808656 12 H 3.375241 4.953769 4.438572 3.726312 2.976506 13 H 2.702651 4.433378 3.360024 4.017168 2.197433 14 H 2.108158 3.721316 4.019271 3.117695 4.020087 15 H 1.074208 2.973037 2.196139 4.016248 3.380694 16 H 1.073959 2.550222 2.984098 3.719790 4.451228 11 12 13 14 15 11 H 0.000000 12 H 2.547713 0.000000 13 H 2.980515 1.809748 0.000000 14 H 3.713268 2.428050 3.049858 0.000000 15 H 4.444010 3.757052 2.552117 3.049489 0.000000 16 H 4.954132 4.247948 3.756888 2.428620 1.808860 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 1.053690 -1.217266 0.181959 2 6 0 1.388680 -0.016375 -0.415275 3 6 0 1.085869 1.194108 0.176153 4 6 0 -1.056886 1.216683 0.182671 5 6 0 -1.385541 0.016069 -0.417274 6 6 0 -1.085949 -1.193287 0.176660 7 1 0 1.246667 -2.139228 -0.333851 8 1 0 1.081482 -1.288619 1.253517 9 1 0 1.559937 -0.023088 -1.478018 10 1 0 1.118997 1.271183 1.247095 11 1 0 1.297462 2.108300 -0.346211 12 1 0 -1.250022 2.139366 -0.332017 13 1 0 -1.078379 1.285241 1.254234 14 1 0 -1.557430 0.022099 -1.480106 15 1 0 -1.114540 -1.266612 1.247981 16 1 0 -1.303354 -2.108235 -0.341986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369291 3.7604476 2.3834712 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 228.8831854183 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) = -231.602779821 A.U. after 11 cycles Convg = 0.9445D-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 -0.000429427 0.000370152 0.000170085 2 6 -0.000076718 -0.000691182 -0.000891479 3 6 -0.000097521 0.000637019 0.000242594 4 6 -0.001348079 0.000543778 0.000054651 5 6 0.001806117 -0.000547533 0.001865978 6 6 -0.000483417 0.000543443 -0.001332116 7 1 0.000030092 0.000156294 -0.000061666 8 1 0.000017525 -0.000128865 0.000080100 9 1 0.000242614 0.000099202 0.000107880 10 1 -0.000028045 -0.000293730 0.000089849 11 1 0.000067789 0.000092900 -0.000083668 12 1 0.000056635 -0.000153014 -0.000102421 13 1 0.000044876 -0.000321266 0.000088139 14 1 0.000215523 -0.000216169 -0.000240421 15 1 -0.000038564 -0.000253130 0.000154973 16 1 0.000020601 0.000162102 -0.000142478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865978 RMS 0.000544900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001270752 RMS 0.000256625 Search for a saddle point. Step number 49 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 Eigenvalues --- -0.16900 0.00219 0.00951 0.01417 0.01535 Eigenvalues --- 0.01867 0.02408 0.03087 0.03555 0.04288 Eigenvalues --- 0.04434 0.04692 0.05000 0.05887 0.05921 Eigenvalues --- 0.06026 0.06775 0.06938 0.07223 0.08521 Eigenvalues --- 0.09884 0.11055 0.11362 0.12598 0.14088 Eigenvalues --- 0.14832 0.17473 0.26877 0.28566 0.32173 Eigenvalues --- 0.32762 0.34657 0.37833 0.38146 0.38388 Eigenvalues --- 0.38649 0.38740 0.40088 0.40507 0.42761 Eigenvalues --- 0.43899 0.498311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22246 0.01539 -0.02413 -0.25981 0.01996 R6 R7 R8 R9 R10 1 0.55161 -0.00023 0.00466 -0.19468 -0.02244 R11 R12 R13 R14 R15 1 -0.00599 0.22714 -0.02866 -0.00074 0.00077 R16 A1 A2 A3 A4 1 -0.50433 -0.10588 -0.00534 0.03821 -0.02470 A5 A6 A7 A8 A9 1 0.01940 0.01114 -0.04650 0.05747 -0.00716 A10 A11 A12 A13 A14 1 -0.14253 0.06813 0.01072 -0.12921 -0.00081 A15 A16 A17 A18 A19 1 -0.03009 0.05387 0.00202 0.02521 0.02977 A20 A21 A22 A23 A24 1 -0.01184 -0.01256 -0.02576 -0.01683 -0.02486 A25 A26 A27 A28 A29 1 0.11420 0.03918 -0.00574 0.04399 0.12501 A30 D1 D2 D3 D4 1 -0.03380 0.10195 0.08181 -0.03645 -0.05659 D5 D6 D7 D8 D9 1 0.06077 -0.11752 0.01199 0.08262 -0.09567 D10 D11 D12 D13 D14 1 0.03385 0.01613 0.00764 -0.01139 0.00532 D15 D16 D17 D18 D19 1 -0.00317 -0.02220 0.01833 0.00984 -0.00919 D20 D21 D22 D23 D24 1 -0.00866 -0.02207 -0.07484 -0.08826 0.10356 D25 D26 D27 D28 D29 1 0.09015 0.08913 -0.05804 0.10273 -0.04443 D30 D31 D32 D33 D34 1 0.02325 0.00311 -0.00882 -0.02472 -0.02394 D35 D36 D37 D38 D39 1 0.04634 0.03043 0.03121 0.00360 -0.01231 D40 D41 D42 1 -0.01153 -0.07717 -0.06356 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04228 0.22246 0.00065 -0.16900 2 R2 0.00186 0.01539 0.00010 0.00219 3 R3 0.00172 -0.02413 0.00006 0.00951 4 R4 -0.04713 -0.25981 -0.00019 0.01417 5 R5 -0.00004 0.01996 -0.00017 0.01535 6 R6 0.32733 0.55161 0.00021 0.01867 7 R7 -0.00251 -0.00023 -0.00003 0.02408 8 R8 -0.00294 0.00466 -0.00026 0.03087 9 R9 -0.03153 -0.19468 -0.00033 0.03555 10 R10 -0.00273 -0.02244 -0.00020 0.04288 11 R11 -0.00273 -0.00599 -0.00017 0.04434 12 R12 0.02590 0.22714 -0.00006 0.04692 13 R13 -0.00002 -0.02866 0.00021 0.05000 14 R14 0.00158 -0.00074 0.00011 0.05887 15 R15 0.00200 0.00077 0.00018 0.05921 16 R16 -0.36965 -0.50433 -0.00011 0.06026 17 A1 0.02295 -0.10588 0.00024 0.06775 18 A2 0.05353 -0.00534 -0.00008 0.06938 19 A3 -0.22977 0.03821 0.00017 0.07223 20 A4 -0.03390 -0.02470 -0.00008 0.08521 21 A5 0.00338 0.01940 0.00010 0.09884 22 A6 0.02218 0.01114 0.00010 0.11055 23 A7 -0.04709 -0.04650 0.00016 0.11362 24 A8 -0.00299 0.05747 0.00010 0.12598 25 A9 0.03134 -0.00716 -0.00011 0.14088 26 A10 -0.02356 -0.14253 0.00079 0.14832 27 A11 -0.01506 0.06813 0.00007 0.17473 28 A12 0.01504 0.01072 0.00072 0.26877 29 A13 -0.08923 -0.12921 0.00113 0.28566 30 A14 0.06906 -0.00081 -0.00005 0.32173 31 A15 -0.11702 -0.03009 0.00026 0.32762 32 A16 -0.10533 0.05387 -0.00014 0.34657 33 A17 -0.10712 0.00202 -0.00101 0.37833 34 A18 0.29185 0.02521 -0.00010 0.38146 35 A19 0.01190 0.02977 -0.00083 0.38388 36 A20 -0.00966 -0.01184 -0.00019 0.38649 37 A21 0.03307 -0.01256 0.00040 0.38740 38 A22 -0.00750 -0.02576 0.00018 0.40088 39 A23 -0.01201 -0.01683 0.00049 0.40507 40 A24 -0.01770 -0.02486 0.00004 0.42761 41 A25 0.12271 0.11420 -0.00016 0.43899 42 A26 0.09626 0.03918 0.00002 0.49831 43 A27 0.06353 -0.00574 0.000001000.00000 44 A28 0.00200 0.04399 0.000001000.00000 45 A29 0.03617 0.12501 0.000001000.00000 46 A30 0.03612 -0.03380 0.000001000.00000 47 D1 0.21580 0.10195 0.000001000.00000 48 D2 0.23545 0.08181 0.000001000.00000 49 D3 -0.16764 -0.03645 0.000001000.00000 50 D4 -0.14798 -0.05659 0.000001000.00000 51 D5 0.08551 0.06077 0.000001000.00000 52 D6 0.02835 -0.11752 0.000001000.00000 53 D7 0.12244 0.01199 0.000001000.00000 54 D8 0.06191 0.08262 0.000001000.00000 55 D9 0.00475 -0.09567 0.000001000.00000 56 D10 0.09884 0.03385 0.000001000.00000 57 D11 -0.00479 0.01613 0.000001000.00000 58 D12 0.11720 0.00764 0.000001000.00000 59 D13 -0.16394 -0.01139 0.000001000.00000 60 D14 0.01308 0.00532 0.000001000.00000 61 D15 0.13506 -0.00317 0.000001000.00000 62 D16 -0.14608 -0.02220 0.000001000.00000 63 D17 0.00484 0.01833 0.000001000.00000 64 D18 0.12682 0.00984 0.000001000.00000 65 D19 -0.15431 -0.00919 0.000001000.00000 66 D20 0.04312 -0.00866 0.000001000.00000 67 D21 -0.07141 -0.02207 0.000001000.00000 68 D22 0.01744 -0.07484 0.000001000.00000 69 D23 -0.09709 -0.08826 0.000001000.00000 70 D24 0.27012 0.10356 0.000001000.00000 71 D25 0.15559 0.09015 0.000001000.00000 72 D26 -0.04935 0.08913 0.000001000.00000 73 D27 -0.13171 -0.05804 0.000001000.00000 74 D28 0.05676 0.10273 0.000001000.00000 75 D29 -0.02560 -0.04443 0.000001000.00000 76 D30 -0.00083 0.02325 0.000001000.00000 77 D31 0.01882 0.00311 0.000001000.00000 78 D32 0.00440 -0.00882 0.000001000.00000 79 D33 0.00160 -0.02472 0.000001000.00000 80 D34 0.00709 -0.02394 0.000001000.00000 81 D35 -0.10951 0.04634 0.000001000.00000 82 D36 -0.11232 0.03043 0.000001000.00000 83 D37 -0.10683 0.03121 0.000001000.00000 84 D38 0.09988 0.00360 0.000001000.00000 85 D39 0.09708 -0.01231 0.000001000.00000 86 D40 0.10257 -0.01153 0.000001000.00000 87 D41 -0.09105 -0.07717 0.000001000.00000 88 D42 0.01506 -0.06356 0.000001000.00000 RFO step: Lambda0=2.508126540D-06 Lambda=-3.88700932D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00660664 RMS(Int)= 0.00001974 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61237 -0.00042 0.00000 -0.00315 -0.00315 2.60922 R2 2.02942 0.00002 0.00000 0.00013 0.00013 2.02955 R3 2.03012 0.00002 0.00000 0.00020 0.00020 2.03032 R4 2.60943 0.00027 0.00000 0.00240 0.00240 2.61183 R5 2.03424 -0.00011 0.00000 0.00050 0.00050 2.03474 R6 4.04946 0.00037 0.00000 -0.00685 -0.00685 4.04261 R7 2.02999 0.00002 0.00000 0.00008 0.00008 2.03007 R8 2.02948 -0.00001 0.00000 -0.00011 -0.00011 2.02938 R9 2.61126 -0.00104 0.00000 -0.00154 -0.00154 2.60972 R10 2.02963 -0.00014 0.00000 -0.00001 -0.00001 2.02962 R11 2.02951 0.00011 0.00000 0.00075 0.00075 2.03026 R12 2.60827 0.00127 0.00000 0.00312 0.00312 2.61139 R13 2.03459 -0.00034 0.00000 -0.00047 -0.00047 2.03412 R14 2.02996 -0.00001 0.00000 0.00009 0.00009 2.03005 R15 2.02949 -0.00001 0.00000 -0.00012 -0.00012 2.02937 R16 4.04360 -0.00004 0.00000 -0.00031 -0.00031 4.04329 A1 2.08832 -0.00007 0.00000 0.00087 0.00087 2.08919 A2 2.07414 0.00005 0.00000 0.00059 0.00059 2.07473 A3 2.00139 0.00002 0.00000 -0.00058 -0.00057 2.00082 A4 2.12156 0.00047 0.00000 0.00275 0.00275 2.12431 A5 2.04840 0.00006 0.00000 0.00196 0.00196 2.05035 A6 2.05240 -0.00051 0.00000 -0.00318 -0.00319 2.04921 A7 1.80269 0.00010 0.00000 0.00186 0.00184 1.80453 A8 2.07503 0.00000 0.00000 -0.00039 -0.00039 2.07464 A9 2.08827 0.00001 0.00000 0.00049 0.00049 2.08875 A10 1.59785 -0.00026 0.00000 -0.00296 -0.00296 1.59488 A11 1.76147 0.00008 0.00000 0.00110 0.00110 1.76258 A12 2.00177 0.00002 0.00000 -0.00023 -0.00023 2.00154 A13 1.80016 -0.00007 0.00000 0.00211 0.00210 1.80225 A14 1.75932 0.00031 0.00000 0.00213 0.00214 1.76146 A15 1.59452 -0.00001 0.00000 0.00102 0.00102 1.59553 A16 2.08932 0.00000 0.00000 -0.00139 -0.00139 2.08793 A17 2.07590 -0.00008 0.00000 0.00115 0.00115 2.07705 A18 2.00391 -0.00003 0.00000 -0.00242 -0.00243 2.00148 A19 2.12098 0.00046 0.00000 0.00033 0.00032 2.12129 A20 2.05071 -0.00010 0.00000 0.00076 0.00077 2.05148 A21 2.05369 -0.00043 0.00000 -0.00126 -0.00125 2.05244 A22 2.07509 -0.00014 0.00000 -0.00272 -0.00273 2.07236 A23 2.08830 0.00012 0.00000 0.00099 0.00100 2.08930 A24 2.00214 -0.00001 0.00000 0.00024 0.00025 2.00238 A25 1.80442 -0.00006 0.00000 -0.00061 -0.00063 1.80379 A26 1.76004 0.00033 0.00000 0.00411 0.00412 1.76415 A27 1.59988 -0.00028 0.00000 -0.00553 -0.00552 1.59436 A28 1.80075 0.00011 0.00000 0.00208 0.00206 1.80281 A29 1.59418 0.00009 0.00000 0.00371 0.00372 1.59790 A30 1.76610 -0.00013 0.00000 -0.00296 -0.00295 1.76315 D1 3.07288 -0.00003 0.00000 -0.00341 -0.00341 3.06946 D2 0.30785 0.00002 0.00000 -0.00726 -0.00726 0.30058 D3 -0.60073 -0.00002 0.00000 -0.00177 -0.00176 -0.60249 D4 2.91742 0.00003 0.00000 -0.00561 -0.00561 2.91181 D5 -1.12879 0.00005 0.00000 -0.00235 -0.00234 -1.13113 D6 0.60477 -0.00020 0.00000 -0.00490 -0.00489 0.59988 D7 -3.06623 -0.00013 0.00000 -0.00525 -0.00524 -3.07147 D8 1.63542 0.00013 0.00000 0.00257 0.00257 1.63799 D9 -2.91421 -0.00012 0.00000 0.00002 0.00002 -2.91419 D10 -0.30202 -0.00005 0.00000 -0.00033 -0.00033 -0.30235 D11 -0.00802 0.00000 0.00000 0.00798 0.00799 -0.00003 D12 -2.17640 -0.00010 0.00000 0.00781 0.00781 -2.16859 D13 2.08937 -0.00010 0.00000 0.00981 0.00982 2.09919 D14 -2.10587 0.00005 0.00000 0.00894 0.00894 -2.09693 D15 2.00893 -0.00004 0.00000 0.00876 0.00876 2.01770 D16 -0.00848 -0.00005 0.00000 0.01077 0.01077 0.00229 D17 2.16109 0.00008 0.00000 0.00971 0.00972 2.17081 D18 -0.00729 -0.00001 0.00000 0.00954 0.00954 0.00225 D19 -2.02470 -0.00002 0.00000 0.01154 0.01154 -2.01316 D20 1.14372 -0.00053 0.00000 -0.00896 -0.00897 1.13476 D21 -1.63072 -0.00022 0.00000 -0.00821 -0.00821 -1.63892 D22 3.07721 -0.00020 0.00000 -0.00548 -0.00549 3.07172 D23 0.30277 0.00011 0.00000 -0.00473 -0.00473 0.29804 D24 -0.58465 -0.00044 0.00000 -0.01180 -0.01180 -0.59646 D25 2.92409 -0.00013 0.00000 -0.01105 -0.01104 2.91305 D26 0.59036 0.00033 0.00000 0.00413 0.00413 0.59449 D27 -3.07955 0.00024 0.00000 0.00112 0.00112 -3.07843 D28 -2.91898 0.00009 0.00000 0.00379 0.00378 -2.91520 D29 -0.30571 0.00000 0.00000 0.00077 0.00077 -0.30494 D30 1.13599 -0.00037 0.00000 -0.00851 -0.00851 1.12748 D31 -1.62904 -0.00032 0.00000 -0.01236 -0.01236 -1.64140 D32 -0.00369 -0.00006 0.00000 0.00966 0.00966 0.00596 D33 -2.10024 0.00004 0.00000 0.01110 0.01109 -2.08915 D34 2.16662 0.00005 0.00000 0.01035 0.01034 2.17696 D35 -2.17294 -0.00010 0.00000 0.00722 0.00722 -2.16573 D36 2.01370 0.00001 0.00000 0.00866 0.00865 2.02235 D37 -0.00263 0.00001 0.00000 0.00791 0.00790 0.00528 D38 2.09412 -0.00010 0.00000 0.00856 0.00856 2.10268 D39 -0.00243 0.00000 0.00000 0.00999 0.00999 0.00757 D40 -2.01875 0.00001 0.00000 0.00924 0.00925 -2.00950 D41 -1.13770 0.00021 0.00000 -0.00063 -0.00062 -1.13832 D42 1.63614 -0.00003 0.00000 -0.00098 -0.00098 1.63517 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.021413 0.001800 NO RMS Displacement 0.006605 0.001200 NO Predicted change in Energy=-1.826143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043307 -0.519568 0.168237 2 6 0 0.129490 0.347030 1.229175 3 6 0 1.228040 0.263846 2.063756 4 6 0 0.985269 -1.637151 3.014383 5 6 0 -0.185276 -2.119873 2.463046 6 6 0 -0.279902 -2.422200 1.117962 7 1 0 -0.940925 -0.469150 -0.419303 8 1 0 0.822627 -0.865255 -0.365611 9 1 0 -0.744698 0.848005 1.608889 10 1 0 2.172924 -0.035043 1.649137 11 1 0 1.297742 0.912036 2.917132 12 1 0 1.006306 -1.351280 4.049453 13 1 0 1.925421 -1.981818 2.625042 14 1 0 -1.100763 -1.935006 2.998175 15 1 0 0.584550 -2.813733 0.614521 16 1 0 -1.220485 -2.740314 0.708868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380739 0.000000 3 C 2.413100 1.382121 0.000000 4 C 3.226067 2.802909 2.139257 0.000000 5 C 2.801300 2.776171 2.799824 1.381002 0.000000 6 C 2.139618 2.801536 3.222306 2.411093 1.381886 7 H 1.073994 2.128243 3.377465 4.106659 3.406439 8 H 1.074399 2.119768 2.709437 3.470826 3.254418 9 H 2.106581 1.076737 2.107093 3.338294 3.138605 10 H 2.709153 2.120843 1.074267 2.416852 3.251165 11 H 3.377029 2.129141 1.073899 2.570108 3.405585 12 H 4.105761 3.406909 2.569201 1.074028 2.127743 13 H 3.471305 3.255357 2.417518 1.074369 2.121401 14 H 3.336200 3.138562 3.336377 2.107252 1.076408 15 H 2.420035 3.251969 3.462060 2.702639 2.119227 16 H 2.570943 3.409523 4.105603 3.376050 2.129260 6 7 8 9 10 6 C 0.000000 7 H 2.571874 0.000000 8 H 2.416740 1.808285 0.000000 9 H 3.339354 2.426307 3.048018 0.000000 10 H 3.463672 3.763369 2.563545 3.048593 0.000000 11 H 4.104035 4.248659 3.763097 2.426347 1.808512 12 H 3.375624 4.953750 4.445531 3.722798 2.975734 13 H 2.707153 4.446587 3.377406 4.021195 2.191708 14 H 2.108643 3.722021 4.019807 3.130823 4.018307 15 H 1.074257 2.982102 2.194062 4.020448 3.363701 16 H 1.073895 2.551296 2.973997 3.729940 4.440476 11 12 13 14 15 11 H 0.000000 12 H 2.547486 0.000000 13 H 2.975515 1.808673 0.000000 14 H 3.723579 2.426038 3.049461 0.000000 15 H 4.437569 3.757047 2.555819 3.048647 0.000000 16 H 4.955558 4.248237 3.760819 2.429770 1.808989 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 -1.079187 1.199113 0.176909 2 6 0 -1.389139 -0.010015 -0.413327 3 6 0 -1.059320 -1.213903 0.180080 4 6 0 1.079876 -1.197958 0.177481 5 6 0 1.386955 0.010332 -0.416576 6 6 0 1.060382 1.213054 0.180432 7 1 0 -1.290673 2.114784 -0.342979 8 1 0 -1.106767 1.275649 1.248223 9 1 0 -1.567649 -0.013224 -1.475159 10 1 0 -1.083342 -1.287787 1.251534 11 1 0 -1.257789 -2.133744 -0.337378 12 1 0 1.289614 -2.113899 -0.342710 13 1 0 1.108320 -1.273912 1.248784 14 1 0 1.563068 0.012346 -1.478477 15 1 0 1.087282 1.281818 1.252149 16 1 0 1.260533 2.134230 -0.333985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352821 3.7623261 2.3825483 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 228.8766887580 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) = -231.602793652 A.U. after 12 cycles Convg = 0.9665D-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 0.000170273 -0.000567798 -0.000570327 2 6 0.000441177 0.000889354 0.000837876 3 6 -0.000402253 0.000030521 -0.000449771 4 6 -0.000007939 0.000758700 0.000505994 5 6 0.000286692 -0.001220701 -0.000597966 6 6 -0.000314921 0.000136367 0.000675790 7 1 0.000019868 0.000127669 0.000077758 8 1 -0.000048607 0.000017073 0.000080575 9 1 0.000172651 -0.000204425 -0.000064619 10 1 -0.000020629 0.000054009 -0.000063305 11 1 -0.000051153 0.000112926 -0.000077148 12 1 0.000041047 -0.000166444 -0.000002723 13 1 -0.000264714 -0.000133555 -0.000054384 14 1 0.000073793 0.000096898 -0.000176894 15 1 -0.000066576 0.000025108 -0.000129173 16 1 -0.000028706 0.000044299 0.000008318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220701 RMS 0.000364940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000690660 RMS 0.000162124 Search for a saddle point. Step number 50 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 Eigenvalues --- -0.16531 0.00093 0.00949 0.01459 0.01547 Eigenvalues --- 0.01726 0.02444 0.03062 0.03621 0.04210 Eigenvalues --- 0.04346 0.04702 0.04994 0.05907 0.05938 Eigenvalues --- 0.06084 0.06875 0.06930 0.07328 0.08532 Eigenvalues --- 0.09898 0.11109 0.11313 0.12666 0.14104 Eigenvalues --- 0.15059 0.17400 0.26400 0.28297 0.32168 Eigenvalues --- 0.32776 0.34683 0.37964 0.38147 0.38507 Eigenvalues --- 0.38656 0.38779 0.40085 0.40434 0.42720 Eigenvalues --- 0.44073 0.498431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21916 0.01540 -0.02395 -0.25797 0.02138 R6 R7 R8 R9 R10 1 0.54712 -0.00026 0.00471 -0.19337 -0.02174 R11 R12 R13 R14 R15 1 -0.00603 0.22740 -0.02877 -0.00072 0.00088 R16 A1 A2 A3 A4 1 -0.50503 -0.10459 -0.00736 0.03894 -0.02310 A5 A6 A7 A8 A9 1 0.02205 0.00952 -0.04484 0.05792 -0.00680 A10 A11 A12 A13 A14 1 -0.14827 0.07225 0.00967 -0.12738 -0.00051 A15 A16 A17 A18 A19 1 -0.03402 0.05407 0.00402 0.02477 0.03013 A20 A21 A22 A23 A24 1 -0.01176 -0.01071 -0.02719 -0.01845 -0.02548 A25 A26 A27 A28 A29 1 0.11414 0.04382 -0.00997 0.04639 0.12563 A30 D1 D2 D3 D4 1 -0.03033 0.10331 0.07529 -0.03567 -0.06369 D5 D6 D7 D8 D9 1 0.06283 -0.12106 0.00761 0.09338 -0.09051 D10 D11 D12 D13 D14 1 0.03816 0.01595 0.00685 -0.01082 0.00598 D15 D16 D17 D18 D19 1 -0.00312 -0.02079 0.02105 0.01194 -0.00572 D20 D21 D22 D23 D24 1 -0.01302 -0.03381 -0.07732 -0.09810 0.10253 D25 D26 D27 D28 D29 1 0.08175 0.09356 -0.06029 0.11414 -0.03970 D30 D31 D32 D33 D34 1 0.01815 -0.00986 -0.00602 -0.02175 -0.02062 D35 D36 D37 D38 D39 1 0.04519 0.02945 0.03058 0.00228 -0.01345 D40 D41 D42 1 -0.01232 -0.07418 -0.05359 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04208 0.21916 0.00020 -0.16531 2 R2 0.00187 0.01540 0.00003 0.00093 3 R3 0.00172 -0.02395 -0.00009 0.00949 4 R4 -0.04732 -0.25797 -0.00002 0.01459 5 R5 -0.00002 0.02138 0.00007 0.01547 6 R6 0.32694 0.54712 0.00012 0.01726 7 R7 -0.00252 -0.00026 -0.00009 0.02444 8 R8 -0.00295 0.00471 0.00001 0.03062 9 R9 -0.03147 -0.19337 0.00004 0.03621 10 R10 -0.00274 -0.02174 0.00007 0.04210 11 R11 -0.00271 -0.00603 0.00008 0.04346 12 R12 0.02593 0.22740 0.00004 0.04702 13 R13 -0.00005 -0.02877 -0.00002 0.04994 14 R14 0.00158 -0.00072 -0.00003 0.05907 15 R15 0.00199 0.00088 0.00000 0.05938 16 R16 -0.36998 -0.50503 0.00006 0.06084 17 A1 0.02235 -0.10459 -0.00009 0.06875 18 A2 0.05400 -0.00736 -0.00009 0.06930 19 A3 -0.22883 0.03894 -0.00015 0.07328 20 A4 -0.03444 -0.02310 0.00018 0.08532 21 A5 0.00389 0.02205 -0.00013 0.09898 22 A6 0.02234 0.00952 -0.00012 0.11109 23 A7 -0.04657 -0.04484 -0.00001 0.11313 24 A8 -0.00334 0.05792 -0.00001 0.12666 25 A9 0.03166 -0.00680 -0.00016 0.14104 26 A10 -0.02380 -0.14827 -0.00029 0.15059 27 A11 -0.01531 0.07225 -0.00041 0.17400 28 A12 0.01503 0.00967 0.00031 0.26400 29 A13 -0.08938 -0.12738 -0.00031 0.28297 30 A14 0.06974 -0.00051 -0.00014 0.32168 31 A15 -0.11674 -0.03402 -0.00008 0.32776 32 A16 -0.10558 0.05407 0.00017 0.34683 33 A17 -0.10692 0.00402 0.00026 0.37964 34 A18 0.29259 0.02477 0.00003 0.38147 35 A19 0.01260 0.03013 0.00029 0.38507 36 A20 -0.00996 -0.01176 0.00008 0.38656 37 A21 0.03278 -0.01071 -0.00021 0.38779 38 A22 -0.00771 -0.02719 -0.00002 0.40085 39 A23 -0.01203 -0.01845 0.00012 0.40434 40 A24 -0.01780 -0.02548 0.00027 0.42720 41 A25 0.12273 0.11414 0.00099 0.44073 42 A26 0.09644 0.04382 -0.00058 0.49843 43 A27 0.06273 -0.00997 0.000001000.00000 44 A28 0.00238 0.04639 0.000001000.00000 45 A29 0.03622 0.12563 0.000001000.00000 46 A30 0.03586 -0.03033 0.000001000.00000 47 D1 0.21522 0.10331 0.000001000.00000 48 D2 0.23489 0.07529 0.000001000.00000 49 D3 -0.16757 -0.03567 0.000001000.00000 50 D4 -0.14791 -0.06369 0.000001000.00000 51 D5 0.08548 0.06283 0.000001000.00000 52 D6 0.02828 -0.12106 0.000001000.00000 53 D7 0.12223 0.00761 0.000001000.00000 54 D8 0.06209 0.09338 0.000001000.00000 55 D9 0.00490 -0.09051 0.000001000.00000 56 D10 0.09885 0.03816 0.000001000.00000 57 D11 -0.00466 0.01595 0.000001000.00000 58 D12 0.11768 0.00685 0.000001000.00000 59 D13 -0.16434 -0.01082 0.000001000.00000 60 D14 0.01344 0.00598 0.000001000.00000 61 D15 0.13578 -0.00312 0.000001000.00000 62 D16 -0.14625 -0.02079 0.000001000.00000 63 D17 0.00524 0.02105 0.000001000.00000 64 D18 0.12758 0.01194 0.000001000.00000 65 D19 -0.15444 -0.00572 0.000001000.00000 66 D20 0.04255 -0.01302 0.000001000.00000 67 D21 -0.07219 -0.03381 0.000001000.00000 68 D22 0.01703 -0.07732 0.000001000.00000 69 D23 -0.09771 -0.09810 0.000001000.00000 70 D24 0.27016 0.10253 0.000001000.00000 71 D25 0.15542 0.08175 0.000001000.00000 72 D26 -0.04909 0.09356 0.000001000.00000 73 D27 -0.13158 -0.06029 0.000001000.00000 74 D28 0.05711 0.11414 0.000001000.00000 75 D29 -0.02538 -0.03970 0.000001000.00000 76 D30 -0.00205 0.01815 0.000001000.00000 77 D31 0.01761 -0.00986 0.000001000.00000 78 D32 0.00527 -0.00602 0.000001000.00000 79 D33 0.00245 -0.02175 0.000001000.00000 80 D34 0.00801 -0.02062 0.000001000.00000 81 D35 -0.10916 0.04519 0.000001000.00000 82 D36 -0.11199 0.02945 0.000001000.00000 83 D37 -0.10643 0.03058 0.000001000.00000 84 D38 0.09980 0.00228 0.000001000.00000 85 D39 0.09697 -0.01345 0.000001000.00000 86 D40 0.10253 -0.01232 0.000001000.00000 87 D41 -0.09096 -0.07418 0.000001000.00000 88 D42 0.01524 -0.05359 0.000001000.00000 RFO step: Lambda0=2.334439864D-07 Lambda=-1.08144649D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00402245 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60922 0.00062 0.00000 0.00275 0.00275 2.61197 R2 2.02955 -0.00005 0.00000 0.00016 0.00016 2.02972 R3 2.03032 -0.00008 0.00000 -0.00023 -0.00023 2.03009 R4 2.61183 -0.00069 0.00000 -0.00195 -0.00195 2.60988 R5 2.03474 -0.00026 0.00000 -0.00070 -0.00070 2.03404 R6 4.04261 0.00035 0.00000 -0.00180 -0.00180 4.04081 R7 2.03007 -0.00001 0.00000 0.00006 0.00006 2.03013 R8 2.02938 0.00000 0.00000 0.00009 0.00009 2.02947 R9 2.60972 0.00025 0.00000 0.00141 0.00141 2.61113 R10 2.02962 -0.00005 0.00000 -0.00006 -0.00006 2.02956 R11 2.03026 -0.00017 0.00000 -0.00060 -0.00060 2.02966 R12 2.61139 -0.00052 0.00000 -0.00185 -0.00185 2.60953 R13 2.03412 -0.00013 0.00000 0.00025 0.00025 2.03437 R14 2.03005 0.00000 0.00000 -0.00008 -0.00008 2.02997 R15 2.02937 0.00001 0.00000 0.00006 0.00006 2.02943 R16 4.04329 0.00019 0.00000 0.00092 0.00092 4.04421 A1 2.08919 -0.00012 0.00000 -0.00254 -0.00254 2.08665 A2 2.07473 0.00003 0.00000 0.00052 0.00052 2.07525 A3 2.00082 0.00005 0.00000 0.00065 0.00065 2.00147 A4 2.12431 0.00002 0.00000 -0.00145 -0.00145 2.12285 A5 2.05035 -0.00007 0.00000 -0.00079 -0.00079 2.04956 A6 2.04921 0.00003 0.00000 0.00283 0.00283 2.05204 A7 1.80453 0.00000 0.00000 0.00004 0.00003 1.80456 A8 2.07464 0.00003 0.00000 -0.00170 -0.00170 2.07294 A9 2.08875 -0.00013 0.00000 0.00010 0.00010 2.08885 A10 1.59488 -0.00003 0.00000 0.00140 0.00140 1.59628 A11 1.76258 0.00016 0.00000 0.00237 0.00237 1.76494 A12 2.00154 0.00003 0.00000 -0.00036 -0.00036 2.00118 A13 1.80225 0.00009 0.00000 0.00218 0.00217 1.80442 A14 1.76146 0.00008 0.00000 0.00084 0.00084 1.76230 A15 1.59553 0.00003 0.00000 -0.00082 -0.00081 1.59472 A16 2.08793 0.00009 0.00000 -0.00021 -0.00021 2.08772 A17 2.07705 -0.00025 0.00000 -0.00110 -0.00110 2.07595 A18 2.00148 0.00005 0.00000 0.00012 0.00012 2.00160 A19 2.12129 0.00023 0.00000 0.00162 0.00161 2.12290 A20 2.05148 -0.00011 0.00000 -0.00016 -0.00016 2.05132 A21 2.05244 -0.00018 0.00000 -0.00129 -0.00129 2.05115 A22 2.07236 0.00009 0.00000 0.00229 0.00229 2.07465 A23 2.08930 -0.00004 0.00000 -0.00029 -0.00030 2.08901 A24 2.00238 -0.00002 0.00000 -0.00052 -0.00052 2.00186 A25 1.80379 0.00009 0.00000 0.00204 0.00203 1.80582 A26 1.76415 0.00002 0.00000 0.00145 0.00146 1.76561 A27 1.59436 -0.00003 0.00000 -0.00069 -0.00069 1.59367 A28 1.80281 0.00001 0.00000 -0.00104 -0.00104 1.80177 A29 1.59790 -0.00020 0.00000 -0.00083 -0.00082 1.59708 A30 1.76315 0.00011 0.00000 -0.00095 -0.00095 1.76221 D1 3.06946 0.00002 0.00000 -0.00081 -0.00082 3.06865 D2 0.30058 0.00010 0.00000 -0.00318 -0.00318 0.29740 D3 -0.60249 -0.00004 0.00000 -0.00342 -0.00342 -0.60591 D4 2.91181 0.00003 0.00000 -0.00579 -0.00578 2.90602 D5 -1.13113 0.00015 0.00000 -0.00170 -0.00170 -1.13283 D6 0.59988 0.00013 0.00000 -0.00058 -0.00058 0.59930 D7 -3.07147 0.00002 0.00000 -0.00472 -0.00472 -3.07619 D8 1.63799 0.00006 0.00000 -0.00007 -0.00006 1.63792 D9 -2.91419 0.00004 0.00000 0.00106 0.00106 -2.91313 D10 -0.30235 -0.00007 0.00000 -0.00309 -0.00309 -0.30544 D11 -0.00003 0.00021 0.00000 0.00792 0.00792 0.00789 D12 -2.16859 0.00004 0.00000 0.00694 0.00694 -2.16165 D13 2.09919 -0.00003 0.00000 0.00691 0.00691 2.10610 D14 -2.09693 0.00018 0.00000 0.00928 0.00928 -2.08765 D15 2.01770 0.00001 0.00000 0.00830 0.00830 2.02600 D16 0.00229 -0.00006 0.00000 0.00826 0.00826 0.01056 D17 2.17081 0.00014 0.00000 0.00904 0.00904 2.17985 D18 0.00225 -0.00003 0.00000 0.00807 0.00807 0.01031 D19 -2.01316 -0.00010 0.00000 0.00803 0.00803 -2.00513 D20 1.13476 -0.00018 0.00000 -0.00486 -0.00486 1.12990 D21 -1.63892 0.00003 0.00000 -0.00506 -0.00506 -1.64399 D22 3.07172 0.00002 0.00000 -0.00239 -0.00239 3.06932 D23 0.29804 0.00024 0.00000 -0.00260 -0.00260 0.29544 D24 -0.59646 -0.00019 0.00000 -0.00483 -0.00483 -0.60129 D25 2.91305 0.00003 0.00000 -0.00504 -0.00503 2.90801 D26 0.59449 0.00013 0.00000 0.00008 0.00008 0.59458 D27 -3.07843 0.00020 0.00000 0.00298 0.00298 -3.07545 D28 -2.91520 -0.00007 0.00000 0.00052 0.00051 -2.91469 D29 -0.30494 0.00000 0.00000 0.00341 0.00341 -0.30153 D30 1.12748 -0.00001 0.00000 -0.00285 -0.00285 1.12463 D31 -1.64140 0.00006 0.00000 -0.00522 -0.00522 -1.64662 D32 0.00596 -0.00005 0.00000 0.00415 0.00415 0.01012 D33 -2.08915 -0.00009 0.00000 0.00218 0.00218 -2.08697 D34 2.17696 -0.00004 0.00000 0.00302 0.00302 2.17998 D35 -2.16573 0.00004 0.00000 0.00552 0.00552 -2.16020 D36 2.02235 0.00000 0.00000 0.00355 0.00355 2.02590 D37 0.00528 0.00005 0.00000 0.00439 0.00439 0.00966 D38 2.10268 -0.00001 0.00000 0.00484 0.00484 2.10752 D39 0.00757 -0.00005 0.00000 0.00286 0.00286 0.01043 D40 -2.00950 0.00000 0.00000 0.00370 0.00370 -2.00580 D41 -1.13832 0.00033 0.00000 0.00093 0.00093 -1.13739 D42 1.63517 0.00013 0.00000 0.00136 0.00136 1.63652 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.013429 0.001800 NO RMS Displacement 0.004021 0.001200 NO Predicted change in Energy=-5.300702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044942 -0.519551 0.170012 2 6 0 0.130447 0.348468 1.231259 3 6 0 1.229740 0.262908 2.062909 4 6 0 0.983111 -1.635189 3.016194 5 6 0 -0.184993 -2.122278 2.461664 6 6 0 -0.277584 -2.424385 1.117395 7 1 0 -0.944493 -0.466801 -0.414518 8 1 0 0.819227 -0.864525 -0.366902 9 1 0 -0.742453 0.852001 1.609497 10 1 0 2.172223 -0.038723 1.644747 11 1 0 1.304848 0.913891 2.913758 12 1 0 0.999981 -1.347988 4.050941 13 1 0 1.924578 -1.979926 2.630990 14 1 0 -1.102349 -1.941399 2.995221 15 1 0 0.587254 -2.812899 0.612372 16 1 0 -1.217581 -2.743077 0.707320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382195 0.000000 3 C 2.412491 1.381089 0.000000 4 C 3.225258 2.801414 2.138305 0.000000 5 C 2.800003 2.778127 2.801712 1.381748 0.000000 6 C 2.140105 2.805026 3.222974 2.411974 1.380905 7 H 1.074081 2.128084 3.376004 4.104945 3.404389 8 H 1.074278 2.121294 2.709909 3.473632 3.254410 9 H 2.107081 1.076366 2.107643 3.338036 3.143770 10 H 2.705893 2.118900 1.074298 2.417344 3.250388 11 H 3.377103 2.128314 1.073947 2.571345 3.412087 12 H 4.103630 3.403624 2.569056 1.073997 2.128260 13 H 3.473919 3.255699 2.415745 1.074051 2.121139 14 H 3.334901 3.142426 3.341678 2.107926 1.076542 15 H 2.419669 3.253603 3.460843 2.705931 2.119717 16 H 2.570574 3.413114 4.106452 3.376590 2.128227 6 7 8 9 10 6 C 0.000000 7 H 2.573648 0.000000 8 H 2.416463 1.808635 0.000000 9 H 3.345590 2.424189 3.048189 0.000000 10 H 3.459918 3.760019 2.561109 3.047945 0.000000 11 H 4.107931 4.247736 3.763153 2.428244 1.808369 12 H 3.375869 4.949524 4.447892 3.719769 2.979613 13 H 2.708880 4.449296 3.384269 4.021979 2.191409 14 H 2.107070 3.718290 4.019451 3.138924 4.020793 15 H 1.074213 2.984112 2.192932 4.024161 3.357675 16 H 1.073928 2.552358 2.971784 3.736878 4.436561 11 12 13 14 15 11 H 0.000000 12 H 2.549946 0.000000 13 H 2.972911 1.808449 0.000000 14 H 3.735494 2.426205 3.049006 0.000000 15 H 4.438499 3.760327 2.560683 3.048317 0.000000 16 H 4.960285 4.247783 3.762456 2.427026 1.808679 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 1.067139 -1.209023 0.174546 2 6 0 1.390052 -0.000631 -0.413653 3 6 0 1.070761 1.203451 0.182708 4 6 0 -1.067522 1.208727 0.174317 5 6 0 -1.388074 0.000928 -0.415342 6 6 0 -1.072943 -1.203227 0.182658 7 1 0 1.270601 -2.124384 -0.349257 8 1 0 1.095553 -1.289254 1.245446 9 1 0 1.571889 0.001562 -1.474546 10 1 0 1.094103 1.271838 1.254572 11 1 0 1.282240 2.123291 -0.329672 12 1 0 -1.267629 2.124755 -0.349438 13 1 0 -1.097221 1.288539 1.244987 14 1 0 -1.567031 -0.002605 -1.476899 15 1 0 -1.097294 -1.272127 1.254383 16 1 0 -1.281691 -2.122964 -0.330986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357439 3.7605340 2.3815283 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 228.8577018982 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) = -231.602794313 A.U. after 15 cycles Convg = 0.4944D-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 -0.000022686 0.000630356 0.000244864 2 6 -0.000299410 -0.000305351 -0.001154064 3 6 0.000292004 0.000153793 0.000106957 4 6 -0.000356208 0.000548526 0.000228822 5 6 0.000422575 -0.000755850 0.000465490 6 6 -0.000365687 0.000150235 -0.000107106 7 1 0.000106772 -0.000033937 -0.000020892 8 1 0.000002236 -0.000028010 0.000121147 9 1 0.000051541 -0.000141341 0.000220371 10 1 0.000021353 -0.000026653 0.000066810 11 1 -0.000074619 -0.000056508 0.000055249 12 1 0.000021850 -0.000231272 0.000027466 13 1 0.000006942 -0.000140542 -0.000107988 14 1 0.000171506 0.000227561 -0.000176465 15 1 0.000024621 0.000035782 -0.000007384 16 1 -0.000002790 -0.000026788 0.000036723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154064 RMS 0.000289648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631747 RMS 0.000121532 Search for a saddle point. Step number 51 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 Eigenvalues --- -0.16340 -0.00024 0.00891 0.01386 0.01550 Eigenvalues --- 0.01843 0.02528 0.03150 0.03573 0.04040 Eigenvalues --- 0.04451 0.04691 0.04979 0.05934 0.05951 Eigenvalues --- 0.06115 0.06849 0.06995 0.07355 0.08534 Eigenvalues --- 0.09876 0.11207 0.11311 0.12746 0.14057 Eigenvalues --- 0.15259 0.17237 0.25740 0.28195 0.32171 Eigenvalues --- 0.32788 0.34711 0.38015 0.38148 0.38569 Eigenvalues --- 0.38665 0.38842 0.40081 0.40353 0.42679 Eigenvalues --- 0.44054 0.497521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21659 0.01570 -0.02312 -0.25538 0.02299 R6 R7 R8 R9 R10 1 0.54433 -0.00031 0.00466 -0.19288 -0.02109 R11 R12 R13 R14 R15 1 -0.00612 0.22845 -0.02806 -0.00072 0.00087 R16 A1 A2 A3 A4 1 -0.50419 -0.10165 -0.00924 0.03895 -0.02287 A5 A6 A7 A8 A9 1 0.02280 0.00898 -0.04571 0.06000 -0.00690 A10 A11 A12 A13 A14 1 -0.15126 0.07248 0.00997 -0.12989 -0.00682 A15 A16 A17 A18 A19 1 -0.03352 0.05575 0.00647 0.02532 0.02611 A20 A21 A22 A23 A24 1 -0.01164 -0.00770 -0.02782 -0.01846 -0.02511 A25 A26 A27 A28 A29 1 0.11063 0.04369 -0.00916 0.04533 0.12694 A30 D1 D2 D3 D4 1 -0.02927 0.10813 0.07881 -0.02751 -0.05683 D5 D6 D7 D8 D9 1 0.06286 -0.12417 0.00804 0.09500 -0.09203 D10 D11 D12 D13 D14 1 0.04017 0.00461 -0.00238 -0.01996 -0.00638 D15 D16 D17 D18 D19 1 -0.01337 -0.03095 0.00933 0.00234 -0.01523 D20 D21 D22 D23 D24 1 -0.00189 -0.02067 -0.07501 -0.09379 0.11362 D25 D26 D27 D28 D29 1 0.09484 0.09099 -0.06444 0.10897 -0.04646 D30 D31 D32 D33 D34 1 0.02467 -0.00465 -0.01092 -0.02600 -0.02553 D35 D36 D37 D38 D39 1 0.03822 0.02314 0.02360 -0.00488 -0.01995 D40 D41 D42 1 -0.01949 -0.07776 -0.05977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04222 0.21659 -0.00026 -0.16340 2 R2 0.00187 0.01570 -0.00003 -0.00024 3 R3 0.00171 -0.02312 -0.00004 0.00891 4 R4 -0.04750 -0.25538 -0.00001 0.01386 5 R5 -0.00005 0.02299 0.00001 0.01550 6 R6 0.32686 0.54433 0.00005 0.01843 7 R7 -0.00252 -0.00031 0.00012 0.02528 8 R8 -0.00295 0.00466 0.00007 0.03150 9 R9 -0.03144 -0.19288 0.00001 0.03573 10 R10 -0.00274 -0.02109 -0.00010 0.04040 11 R11 -0.00274 -0.00612 -0.00011 0.04451 12 R12 0.02575 0.22845 -0.00004 0.04691 13 R13 -0.00003 -0.02806 0.00006 0.04979 14 R14 0.00157 -0.00072 0.00007 0.05934 15 R15 0.00199 0.00087 -0.00002 0.05951 16 R16 -0.37009 -0.50419 0.00002 0.06115 17 A1 0.02179 -0.10165 -0.00008 0.06849 18 A2 0.05372 -0.00924 -0.00014 0.06995 19 A3 -0.22877 0.03895 0.00015 0.07355 20 A4 -0.03490 -0.02287 0.00001 0.08534 21 A5 0.00412 0.02280 0.00000 0.09876 22 A6 0.02263 0.00898 0.00011 0.11207 23 A7 -0.04626 -0.04571 -0.00025 0.11311 24 A8 -0.00349 0.06000 0.00017 0.12746 25 A9 0.03190 -0.00690 -0.00004 0.14057 26 A10 -0.02384 -0.15126 0.00040 0.15259 27 A11 -0.01543 0.07248 0.00005 0.17237 28 A12 0.01516 0.00997 0.00062 0.25740 29 A13 -0.08934 -0.12989 0.00007 0.28195 30 A14 0.06991 -0.00682 0.00010 0.32171 31 A15 -0.11677 -0.03352 0.00012 0.32788 32 A16 -0.10555 0.05575 -0.00016 0.34711 33 A17 -0.10691 0.00647 -0.00024 0.38015 34 A18 0.29298 0.02532 -0.00004 0.38148 35 A19 0.01277 0.02611 -0.00028 0.38569 36 A20 -0.00999 -0.01164 -0.00010 0.38665 37 A21 0.03259 -0.00770 0.00042 0.38842 38 A22 -0.00750 -0.02782 0.00001 0.40081 39 A23 -0.01201 -0.01846 0.00009 0.40353 40 A24 -0.01772 -0.02511 0.00003 0.42679 41 A25 0.12301 0.11063 -0.00029 0.44054 42 A26 0.09643 0.04369 -0.00009 0.49752 43 A27 0.06229 -0.00916 0.000001000.00000 44 A28 0.00235 0.04533 0.000001000.00000 45 A29 0.03612 0.12694 0.000001000.00000 46 A30 0.03584 -0.02927 0.000001000.00000 47 D1 0.21478 0.10813 0.000001000.00000 48 D2 0.23433 0.07881 0.000001000.00000 49 D3 -0.16763 -0.02751 0.000001000.00000 50 D4 -0.14808 -0.05683 0.000001000.00000 51 D5 0.08539 0.06286 0.000001000.00000 52 D6 0.02838 -0.12417 0.000001000.00000 53 D7 0.12198 0.00804 0.000001000.00000 54 D8 0.06204 0.09500 0.000001000.00000 55 D9 0.00504 -0.09203 0.000001000.00000 56 D10 0.09863 0.04017 0.000001000.00000 57 D11 -0.00444 0.00461 0.000001000.00000 58 D12 0.11795 -0.00238 0.000001000.00000 59 D13 -0.16442 -0.01996 0.000001000.00000 60 D14 0.01384 -0.00638 0.000001000.00000 61 D15 0.13624 -0.01337 0.000001000.00000 62 D16 -0.14613 -0.03095 0.000001000.00000 63 D17 0.00564 0.00933 0.000001000.00000 64 D18 0.12804 0.00234 0.000001000.00000 65 D19 -0.15433 -0.01523 0.000001000.00000 66 D20 0.04241 -0.00189 0.000001000.00000 67 D21 -0.07238 -0.02067 0.000001000.00000 68 D22 0.01664 -0.07501 0.000001000.00000 69 D23 -0.09815 -0.09379 0.000001000.00000 70 D24 0.27014 0.11362 0.000001000.00000 71 D25 0.15535 0.09484 0.000001000.00000 72 D26 -0.04895 0.09099 0.000001000.00000 73 D27 -0.13138 -0.06444 0.000001000.00000 74 D28 0.05728 0.10897 0.000001000.00000 75 D29 -0.02514 -0.04646 0.000001000.00000 76 D30 -0.00221 0.02467 0.000001000.00000 77 D31 0.01734 -0.00465 0.000001000.00000 78 D32 0.00563 -0.01092 0.000001000.00000 79 D33 0.00268 -0.02600 0.000001000.00000 80 D34 0.00829 -0.02553 0.000001000.00000 81 D35 -0.10893 0.03822 0.000001000.00000 82 D36 -0.11189 0.02314 0.000001000.00000 83 D37 -0.10628 0.02360 0.000001000.00000 84 D38 0.10004 -0.00488 0.000001000.00000 85 D39 0.09709 -0.01995 0.000001000.00000 86 D40 0.10270 -0.01949 0.000001000.00000 87 D41 -0.09080 -0.07776 0.000001000.00000 88 D42 0.01543 -0.05977 0.000001000.00000 RFO step: Lambda0=4.061543532D-07 Lambda=-2.45479813D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.037 Iteration 1 RMS(Cart)= 0.03814327 RMS(Int)= 0.00058588 Iteration 2 RMS(Cart)= 0.00077244 RMS(Int)= 0.00019052 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61197 -0.00063 0.00000 0.00645 0.00644 2.61841 R2 2.02972 -0.00008 0.00000 0.00132 0.00132 2.03104 R3 2.03009 -0.00005 0.00000 0.00067 0.00067 2.03076 R4 2.60988 0.00042 0.00000 -0.00483 -0.00478 2.60510 R5 2.03404 -0.00003 0.00000 -0.00016 -0.00016 2.03388 R6 4.04081 0.00014 0.00000 -0.01579 -0.01584 4.02497 R7 2.03013 0.00000 0.00000 -0.00020 -0.00020 2.02993 R8 2.02947 0.00000 0.00000 0.00040 0.00040 2.02987 R9 2.61113 -0.00019 0.00000 0.00235 0.00227 2.61340 R10 2.02956 -0.00004 0.00000 -0.00012 -0.00012 2.02944 R11 2.02966 0.00009 0.00000 -0.00167 -0.00167 2.02799 R12 2.60953 0.00016 0.00000 -0.00253 -0.00251 2.60703 R13 2.03437 -0.00020 0.00000 0.00245 0.00245 2.03682 R14 2.02997 0.00001 0.00000 -0.00080 -0.00080 2.02917 R15 2.02943 0.00000 0.00000 -0.00002 -0.00002 2.02941 R16 4.04421 0.00020 0.00000 0.01018 0.01024 4.05445 A1 2.08665 0.00002 0.00000 0.00077 0.00091 2.08756 A2 2.07525 0.00001 0.00000 -0.00369 -0.00372 2.07153 A3 2.00147 0.00000 0.00000 0.00503 0.00499 2.00646 A4 2.12285 0.00017 0.00000 0.00219 0.00180 2.12465 A5 2.04956 0.00006 0.00000 -0.00822 -0.00807 2.04149 A6 2.05204 -0.00025 0.00000 0.00640 0.00658 2.05861 A7 1.80456 0.00005 0.00000 0.00292 0.00226 1.80682 A8 2.07294 -0.00001 0.00000 0.00709 0.00713 2.08007 A9 2.08885 0.00003 0.00000 -0.01013 -0.01011 2.07874 A10 1.59628 -0.00001 0.00000 -0.01314 -0.01297 1.58331 A11 1.76494 -0.00011 0.00000 0.02025 0.02064 1.78558 A12 2.00118 0.00001 0.00000 -0.00202 -0.00200 1.99917 A13 1.80442 -0.00006 0.00000 -0.00300 -0.00380 1.80062 A14 1.76230 0.00025 0.00000 -0.02741 -0.02698 1.73532 A15 1.59472 -0.00003 0.00000 0.01616 0.01644 1.61116 A16 2.08772 -0.00007 0.00000 0.01224 0.01222 2.09993 A17 2.07595 -0.00004 0.00000 -0.00805 -0.00803 2.06793 A18 2.00160 0.00002 0.00000 0.00296 0.00300 2.00460 A19 2.12290 0.00015 0.00000 -0.00583 -0.00610 2.11681 A20 2.05132 -0.00011 0.00000 0.00488 0.00496 2.05627 A21 2.05115 -0.00010 0.00000 0.00003 0.00015 2.05130 A22 2.07465 -0.00007 0.00000 0.00874 0.00877 2.08342 A23 2.08901 0.00003 0.00000 0.00043 0.00039 2.08939 A24 2.00186 0.00002 0.00000 -0.00051 -0.00059 2.00127 A25 1.80582 -0.00008 0.00000 -0.00223 -0.00275 1.80307 A26 1.76561 0.00005 0.00000 -0.00140 -0.00116 1.76445 A27 1.59367 -0.00003 0.00000 -0.00025 -0.00012 1.59355 A28 1.80177 0.00011 0.00000 -0.00868 -0.00915 1.79261 A29 1.59708 -0.00006 0.00000 -0.00542 -0.00534 1.59173 A30 1.76221 -0.00001 0.00000 -0.00255 -0.00224 1.75997 D1 3.06865 -0.00007 0.00000 0.02049 0.02033 3.08898 D2 0.29740 0.00005 0.00000 0.01814 0.01812 0.31552 D3 -0.60591 0.00000 0.00000 0.02629 0.02628 -0.57963 D4 2.90602 0.00011 0.00000 0.02394 0.02407 2.93010 D5 -1.13283 -0.00003 0.00000 0.03317 0.03337 -1.09945 D6 0.59930 -0.00002 0.00000 0.02164 0.02164 0.62094 D7 -3.07619 0.00005 0.00000 0.01072 0.01097 -3.06521 D8 1.63792 -0.00009 0.00000 0.03256 0.03263 1.67055 D9 -2.91313 -0.00007 0.00000 0.02104 0.02090 -2.89223 D10 -0.30544 0.00000 0.00000 0.01012 0.01023 -0.29520 D11 0.00789 -0.00003 0.00000 -0.06714 -0.06710 -0.05921 D12 -2.16165 -0.00004 0.00000 -0.06791 -0.06802 -2.22967 D13 2.10610 -0.00009 0.00000 -0.07134 -0.07134 2.03475 D14 -2.08765 -0.00003 0.00000 -0.07121 -0.07115 -2.15880 D15 2.02600 -0.00004 0.00000 -0.07198 -0.07207 1.95393 D16 0.01056 -0.00009 0.00000 -0.07541 -0.07539 -0.06484 D17 2.17985 -0.00002 0.00000 -0.06858 -0.06847 2.11139 D18 0.01031 -0.00003 0.00000 -0.06935 -0.06938 -0.05907 D19 -2.00513 -0.00008 0.00000 -0.07278 -0.07270 -2.07783 D20 1.12990 -0.00025 0.00000 0.05030 0.05016 1.18006 D21 -1.64399 -0.00006 0.00000 0.05301 0.05305 -1.59094 D22 3.06932 0.00000 0.00000 0.01989 0.01960 3.08892 D23 0.29544 0.00018 0.00000 0.02261 0.02249 0.31793 D24 -0.60129 -0.00017 0.00000 0.03553 0.03557 -0.56572 D25 2.90801 0.00001 0.00000 0.03825 0.03846 2.94647 D26 0.59458 0.00008 0.00000 0.00301 0.00305 0.59763 D27 -3.07545 0.00004 0.00000 0.02082 0.02106 -3.05439 D28 -2.91469 -0.00011 0.00000 0.00126 0.00114 -2.91355 D29 -0.30153 -0.00015 0.00000 0.01908 0.01915 -0.28238 D30 1.12463 -0.00008 0.00000 0.02343 0.02328 1.14791 D31 -1.64662 0.00004 0.00000 0.02108 0.02107 -1.62555 D32 0.01012 -0.00009 0.00000 -0.04895 -0.04884 -0.03872 D33 -2.08697 -0.00001 0.00000 -0.05503 -0.05496 -2.14193 D34 2.17998 -0.00002 0.00000 -0.05297 -0.05289 2.12709 D35 -2.16020 -0.00010 0.00000 -0.04830 -0.04825 -2.20845 D36 2.02590 -0.00002 0.00000 -0.05439 -0.05437 1.97153 D37 0.00966 -0.00003 0.00000 -0.05232 -0.05230 -0.04264 D38 2.10752 -0.00010 0.00000 -0.05323 -0.05320 2.05432 D39 0.01043 -0.00002 0.00000 -0.05932 -0.05932 -0.04889 D40 -2.00580 -0.00003 0.00000 -0.05725 -0.05725 -2.06306 D41 -1.13739 0.00011 0.00000 0.01177 0.01208 -1.12531 D42 1.63652 -0.00008 0.00000 0.01002 0.01017 1.64670 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.127438 0.001800 NO RMS Displacement 0.038181 0.001200 NO Predicted change in Energy=-2.100329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020095 -0.530390 0.169376 2 6 0 0.127406 0.344391 1.233754 3 6 0 1.208561 0.273493 2.086104 4 6 0 1.005034 -1.644206 2.990304 5 6 0 -0.184095 -2.115713 2.464751 6 6 0 -0.301235 -2.429883 1.126538 7 1 0 -0.900498 -0.475885 -0.444682 8 1 0 0.861319 -0.885950 -0.332140 9 1 0 -0.761460 0.838279 1.586426 10 1 0 2.169563 0.000346 1.691443 11 1 0 1.245360 0.925859 2.938678 12 1 0 1.065511 -1.358680 4.023820 13 1 0 1.926494 -1.991312 2.563552 14 1 0 -1.091175 -1.910566 3.009598 15 1 0 0.542900 -2.842250 0.606523 16 1 0 -1.256578 -2.717005 0.728815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385604 0.000000 3 C 2.414471 1.378559 0.000000 4 C 3.201423 2.794676 2.129922 0.000000 5 C 2.794439 2.768483 2.791267 1.382951 0.000000 6 C 2.145525 2.809239 3.241681 2.407748 1.379579 7 H 1.074778 2.132273 3.378547 4.098189 3.415709 8 H 1.074631 2.122354 2.704217 3.410900 3.229211 9 H 2.104972 1.076283 2.109418 3.354714 3.135423 10 H 2.719002 2.120908 1.074193 2.397441 3.258132 11 H 3.375066 2.120069 1.074159 2.581793 3.393981 12 H 4.089174 3.400729 2.537557 1.073936 2.136659 13 H 3.414028 3.234283 2.423370 1.073168 2.116560 14 H 3.334510 3.118236 3.303292 2.113152 1.077839 15 H 2.419248 3.274253 3.512851 2.707635 2.123532 16 H 2.573548 3.397428 4.106364 3.373443 2.127262 6 7 8 9 10 6 C 0.000000 7 H 2.577976 0.000000 8 H 2.421364 1.812407 0.000000 9 H 3.332295 2.423171 3.047502 0.000000 10 H 3.511407 3.770292 2.567471 3.050255 0.000000 11 H 4.115436 4.244610 3.758774 2.421483 1.807296 12 H 3.377827 4.961052 4.386292 3.755708 2.916483 13 H 2.687031 4.397486 3.277416 4.023240 2.187776 14 H 2.107038 3.745226 4.003659 3.112922 4.002691 15 H 1.073791 2.964476 2.193078 4.025899 3.450136 16 H 1.073919 2.554703 2.993974 3.690621 4.477622 11 12 13 14 15 11 H 0.000000 12 H 2.535547 0.000000 13 H 3.019031 1.809391 0.000000 14 H 3.675559 2.446327 3.051525 0.000000 15 H 4.486763 3.761917 2.543303 3.051722 0.000000 16 H 4.941017 4.253728 3.744976 2.424803 1.807973 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 -0.973670 1.272781 0.203780 2 6 0 -1.384913 0.100423 -0.409697 3 6 0 -1.151895 -1.134642 0.156644 4 6 0 0.973317 -1.268547 0.202583 5 6 0 1.376025 -0.103328 -0.424031 6 6 0 1.166619 1.130968 0.155537 7 1 0 -1.129796 2.214047 -0.290983 8 1 0 -0.970865 1.319734 1.277381 9 1 0 -1.569831 0.142792 -1.469129 10 1 0 -1.194937 -1.237405 1.225044 11 1 0 -1.425303 -2.019151 -0.388067 12 1 0 1.100330 -2.217490 -0.283949 13 1 0 0.991210 -1.305473 1.274966 14 1 0 1.530754 -0.133263 -1.490286 15 1 0 1.219595 1.227037 1.223709 16 1 0 1.415941 2.023247 -0.387583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364933 3.7717813 2.3891154 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 229.0055022217 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) = -231.602547632 A.U. after 14 cycles Convg = 0.4713D-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 0.000724096 0.004580772 0.002884955 2 6 -0.003827008 -0.003102177 -0.008671597 3 6 0.002843785 -0.000415819 0.001984515 4 6 -0.002303188 0.002392766 0.001066743 5 6 0.001130850 -0.001775737 0.001527199 6 6 -0.001427815 0.001099134 -0.000621328 7 1 0.000561649 -0.000485994 0.000440765 8 1 -0.000444061 0.000189567 -0.000269179 9 1 0.000463582 0.000330741 0.000807105 10 1 -0.000163719 0.000402900 -0.000581743 11 1 0.000404522 -0.000669686 0.000613760 12 1 -0.000636823 -0.001371846 0.000182837 13 1 0.000883890 -0.000511854 0.000183412 14 1 0.001363248 -0.000202968 -0.000260691 15 1 0.000395262 -0.000017662 0.000461339 16 1 0.000031732 -0.000442137 0.000251908 ------------------------------------------------------------------- Cartesian Forces: Max 0.008671597 RMS 0.001901746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005199387 RMS 0.000913025 Search for a saddle point. Step number 52 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 29 30 31 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.16866 0.00007 0.00292 0.01317 0.01560 Eigenvalues --- 0.01686 0.02542 0.03142 0.03676 0.04073 Eigenvalues --- 0.04571 0.04691 0.04992 0.05960 0.05976 Eigenvalues --- 0.06302 0.06881 0.06911 0.07559 0.08384 Eigenvalues --- 0.09706 0.11214 0.11705 0.12773 0.13879 Eigenvalues --- 0.15605 0.17230 0.24838 0.28772 0.32223 Eigenvalues --- 0.32813 0.34874 0.38069 0.38149 0.38610 Eigenvalues --- 0.38677 0.39006 0.40086 0.40392 0.42684 Eigenvalues --- 0.44560 0.496691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21784 0.01501 -0.02310 -0.25608 0.02250 R6 R7 R8 R9 R10 1 0.54346 -0.00027 0.00415 -0.18897 -0.02041 R11 R12 R13 R14 R15 1 -0.00596 0.22687 -0.02708 -0.00018 0.00131 R16 A1 A2 A3 A4 1 -0.52014 -0.09715 -0.00856 0.03682 -0.02404 A5 A6 A7 A8 A9 1 0.02530 0.00100 -0.04889 0.05991 -0.00396 A10 A11 A12 A13 A14 1 -0.13440 0.04962 0.01420 -0.12595 0.01583 A15 A16 A17 A18 A19 1 -0.03900 0.04409 0.00729 0.02337 0.02688 A20 A21 A22 A23 A24 1 -0.01638 -0.00837 -0.02962 -0.02252 -0.02561 A25 A26 A27 A28 A29 1 0.10652 0.03118 0.00309 0.05580 0.12426 A30 D1 D2 D3 D4 1 -0.01978 0.10542 0.09789 -0.02587 -0.03340 D5 D6 D7 D8 D9 1 0.04420 -0.12566 0.01872 0.05662 -0.11325 D10 D11 D12 D13 D14 1 0.03113 0.02615 0.01734 -0.00056 0.00984 D15 D16 D17 D18 D19 1 0.00103 -0.01687 0.02263 0.01382 -0.00407 D20 D21 D22 D23 D24 1 -0.03143 -0.03580 -0.08016 -0.08453 0.08699 D25 D26 D27 D28 D29 1 0.08262 0.11139 -0.06483 0.11410 -0.06213 D30 D31 D32 D33 D34 1 0.03800 0.03047 -0.01939 -0.03150 -0.03057 D35 D36 D37 D38 D39 1 0.03211 0.02001 0.02093 -0.01011 -0.02222 D40 D41 D42 1 -0.02130 -0.06084 -0.05813 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04347 0.21784 -0.00253 -0.16866 2 R2 0.00194 0.01501 -0.00005 0.00007 3 R3 0.00174 -0.02310 0.00071 0.00292 4 R4 -0.04621 -0.25608 -0.00011 0.01317 5 R5 -0.00006 0.02250 -0.00038 0.01560 6 R6 0.32561 0.54346 -0.00052 0.01686 7 R7 -0.00251 -0.00027 0.00048 0.02542 8 R8 -0.00292 0.00415 0.00026 0.03142 9 R9 -0.03190 -0.18897 -0.00040 0.03676 10 R10 -0.00274 -0.02041 -0.00091 0.04073 11 R11 -0.00280 -0.00596 -0.00090 0.04571 12 R12 0.02547 0.22687 0.00023 0.04691 13 R13 0.00008 -0.02708 0.00040 0.04992 14 R14 0.00154 -0.00018 0.00012 0.05960 15 R15 0.00199 0.00131 0.00036 0.05976 16 R16 -0.36921 -0.52014 -0.00063 0.06302 17 A1 0.02254 -0.09715 -0.00059 0.06881 18 A2 0.05426 -0.00856 -0.00045 0.06911 19 A3 -0.22925 0.03682 0.00164 0.07559 20 A4 -0.03142 -0.02404 -0.00002 0.08384 21 A5 0.00218 0.02530 -0.00027 0.09706 22 A6 0.02132 0.00100 -0.00004 0.11214 23 A7 -0.04827 -0.04889 0.00198 0.11705 24 A8 -0.00242 0.05991 -0.00145 0.12773 25 A9 0.03168 -0.00396 -0.00004 0.13879 26 A10 -0.02366 -0.13440 0.00306 0.15605 27 A11 -0.01370 0.04962 -0.00062 0.17230 28 A12 0.01519 0.01420 0.00208 0.24838 29 A13 -0.08759 -0.12595 0.00221 0.28772 30 A14 0.06902 0.01583 -0.00109 0.32223 31 A15 -0.11927 -0.03900 0.00097 0.32813 32 A16 -0.10630 0.04409 -0.00132 0.34874 33 A17 -0.10613 0.00729 -0.00124 0.38069 34 A18 0.29102 0.02337 -0.00026 0.38149 35 A19 0.00955 0.02688 -0.00105 0.38610 36 A20 -0.00844 -0.01638 -0.00058 0.38677 37 A21 0.03446 -0.00837 -0.00355 0.39006 38 A22 -0.00691 -0.02962 -0.00019 0.40086 39 A23 -0.01138 -0.02252 -0.00064 0.40392 40 A24 -0.01715 -0.02561 -0.00085 0.42684 41 A25 0.12286 0.10652 -0.00377 0.44560 42 A26 0.09703 0.03118 -0.00002 0.49669 43 A27 0.06327 0.00309 0.000001000.00000 44 A28 0.00141 0.05580 0.000001000.00000 45 A29 0.03615 0.12426 0.000001000.00000 46 A30 0.03584 -0.01978 0.000001000.00000 47 D1 0.21663 0.10542 0.000001000.00000 48 D2 0.23575 0.09789 0.000001000.00000 49 D3 -0.16632 -0.02587 0.000001000.00000 50 D4 -0.14719 -0.03340 0.000001000.00000 51 D5 0.08685 0.04420 0.000001000.00000 52 D6 0.02886 -0.12566 0.000001000.00000 53 D7 0.12226 0.01872 0.000001000.00000 54 D8 0.06354 0.05662 0.000001000.00000 55 D9 0.00556 -0.11325 0.000001000.00000 56 D10 0.09895 0.03113 0.000001000.00000 57 D11 -0.00469 0.02615 0.000001000.00000 58 D12 0.11527 0.01734 0.000001000.00000 59 D13 -0.16627 -0.00056 0.000001000.00000 60 D14 0.01208 0.00984 0.000001000.00000 61 D15 0.13203 0.00103 0.000001000.00000 62 D16 -0.14951 -0.01687 0.000001000.00000 63 D17 0.00389 0.02263 0.000001000.00000 64 D18 0.12384 0.01382 0.000001000.00000 65 D19 -0.15770 -0.00407 0.000001000.00000 66 D20 0.04332 -0.03143 0.000001000.00000 67 D21 -0.07157 -0.03580 0.000001000.00000 68 D22 0.01947 -0.08016 0.000001000.00000 69 D23 -0.09542 -0.08453 0.000001000.00000 70 D24 0.27200 0.08699 0.000001000.00000 71 D25 0.15711 0.08262 0.000001000.00000 72 D26 -0.04878 0.11139 0.000001000.00000 73 D27 -0.13066 -0.06483 0.000001000.00000 74 D28 0.05708 0.11410 0.000001000.00000 75 D29 -0.02479 -0.06213 0.000001000.00000 76 D30 -0.00095 0.03800 0.000001000.00000 77 D31 0.01817 0.03047 0.000001000.00000 78 D32 0.00321 -0.01939 0.000001000.00000 79 D33 0.00025 -0.03150 0.000001000.00000 80 D34 0.00570 -0.03057 0.000001000.00000 81 D35 -0.11141 0.03211 0.000001000.00000 82 D36 -0.11438 0.02001 0.000001000.00000 83 D37 -0.10892 0.02093 0.000001000.00000 84 D38 0.09771 -0.01011 0.000001000.00000 85 D39 0.09474 -0.02222 0.000001000.00000 86 D40 0.10020 -0.02130 0.000001000.00000 87 D41 -0.09048 -0.06084 0.000001000.00000 88 D42 0.01538 -0.05813 0.000001000.00000 RFO step: Lambda0=3.779527399D-05 Lambda=-5.17998552D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02898745 RMS(Int)= 0.00036689 Iteration 2 RMS(Cart)= 0.00046864 RMS(Int)= 0.00012923 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61841 -0.00520 0.00000 -0.00721 -0.00720 2.61121 R2 2.03104 -0.00074 0.00000 -0.00139 -0.00139 2.02965 R3 2.03076 -0.00030 0.00000 -0.00075 -0.00075 2.03001 R4 2.60510 0.00438 0.00000 0.00494 0.00498 2.61008 R5 2.03388 0.00003 0.00000 0.00008 0.00008 2.03396 R6 4.02497 0.00061 0.00000 0.01229 0.01224 4.03721 R7 2.02993 -0.00004 0.00000 0.00012 0.00012 2.03005 R8 2.02987 0.00009 0.00000 -0.00046 -0.00046 2.02940 R9 2.61340 -0.00134 0.00000 -0.00212 -0.00219 2.61121 R10 2.02944 -0.00022 0.00000 0.00003 0.00003 2.02948 R11 2.02799 0.00085 0.00000 0.00204 0.00204 2.03003 R12 2.60703 0.00053 0.00000 0.00404 0.00406 2.61109 R13 2.03682 -0.00132 0.00000 -0.00215 -0.00215 2.03467 R14 2.02917 0.00009 0.00000 0.00084 0.00084 2.03001 R15 2.02941 0.00000 0.00000 0.00020 0.00020 2.02962 R16 4.05445 0.00138 0.00000 -0.01403 -0.01397 4.04048 A1 2.08756 0.00009 0.00000 0.00305 0.00313 2.09069 A2 2.07153 0.00029 0.00000 0.00068 0.00066 2.07219 A3 2.00646 -0.00022 0.00000 -0.00508 -0.00510 2.00136 A4 2.12465 0.00035 0.00000 -0.00282 -0.00305 2.12160 A5 2.04149 0.00085 0.00000 0.00812 0.00819 2.04968 A6 2.05861 -0.00129 0.00000 -0.00723 -0.00713 2.05149 A7 1.80682 0.00036 0.00000 -0.00166 -0.00207 1.80475 A8 2.08007 -0.00045 0.00000 -0.00581 -0.00579 2.07427 A9 2.07874 0.00051 0.00000 0.00990 0.00986 2.08860 A10 1.58331 0.00058 0.00000 0.01225 0.01236 1.59567 A11 1.78558 -0.00104 0.00000 -0.02255 -0.02228 1.76330 A12 1.99917 -0.00005 0.00000 0.00197 0.00200 2.00117 A13 1.80062 -0.00030 0.00000 0.00526 0.00469 1.80531 A14 1.73532 0.00183 0.00000 0.02692 0.02724 1.76257 A15 1.61116 -0.00052 0.00000 -0.01453 -0.01431 1.59685 A16 2.09993 -0.00069 0.00000 -0.01248 -0.01257 2.08736 A17 2.06793 0.00020 0.00000 0.00751 0.00752 2.07544 A18 2.00460 0.00001 0.00000 -0.00384 -0.00381 2.00079 A19 2.11681 0.00035 0.00000 0.00707 0.00688 2.12369 A20 2.05627 -0.00048 0.00000 -0.00630 -0.00624 2.05003 A21 2.05130 0.00004 0.00000 -0.00154 -0.00144 2.04986 A22 2.08342 -0.00060 0.00000 -0.00770 -0.00772 2.07570 A23 2.08939 -0.00001 0.00000 -0.00298 -0.00312 2.08628 A24 2.00127 0.00025 0.00000 -0.00026 -0.00035 2.00092 A25 1.80307 -0.00048 0.00000 0.00098 0.00070 1.80378 A26 1.76445 0.00016 0.00000 -0.00145 -0.00133 1.76312 A27 1.59355 0.00003 0.00000 0.00267 0.00275 1.59629 A28 1.79261 0.00094 0.00000 0.01254 0.01228 1.80489 A29 1.59173 -0.00015 0.00000 0.00256 0.00261 1.59435 A30 1.75997 -0.00011 0.00000 0.00670 0.00690 1.76687 D1 3.08898 -0.00074 0.00000 -0.01157 -0.01166 3.07732 D2 0.31552 -0.00020 0.00000 -0.00430 -0.00429 0.31123 D3 -0.57963 -0.00049 0.00000 -0.01588 -0.01589 -0.59552 D4 2.93010 0.00005 0.00000 -0.00861 -0.00851 2.92158 D5 -1.09945 -0.00049 0.00000 -0.03011 -0.02999 -1.12945 D6 0.62094 0.00027 0.00000 -0.01842 -0.01843 0.60251 D7 -3.06521 0.00030 0.00000 -0.00572 -0.00556 -3.07077 D8 1.67055 -0.00060 0.00000 -0.03435 -0.03429 1.63626 D9 -2.89223 0.00017 0.00000 -0.02266 -0.02273 -2.91497 D10 -0.29520 0.00019 0.00000 -0.00996 -0.00985 -0.30506 D11 -0.05921 -0.00009 0.00000 0.05440 0.05445 -0.00477 D12 -2.22967 0.00004 0.00000 0.05540 0.05529 -2.17438 D13 2.03475 -0.00009 0.00000 0.05892 0.05892 2.09367 D14 -2.15880 0.00016 0.00000 0.05720 0.05725 -2.10155 D15 1.95393 0.00028 0.00000 0.05820 0.05809 2.01202 D16 -0.06484 0.00016 0.00000 0.06172 0.06172 -0.00311 D17 2.11139 0.00018 0.00000 0.05478 0.05491 2.16630 D18 -0.05907 0.00031 0.00000 0.05578 0.05575 -0.00332 D19 -2.07783 0.00018 0.00000 0.05931 0.05938 -2.01845 D20 1.18006 -0.00151 0.00000 -0.04872 -0.04876 1.13130 D21 -1.59094 -0.00124 0.00000 -0.04597 -0.04591 -1.63684 D22 3.08892 0.00025 0.00000 -0.01719 -0.01741 3.07151 D23 0.31793 0.00052 0.00000 -0.01444 -0.01455 0.30337 D24 -0.56572 -0.00079 0.00000 -0.03711 -0.03706 -0.60278 D25 2.94647 -0.00052 0.00000 -0.03436 -0.03421 2.91226 D26 0.59763 0.00036 0.00000 0.00914 0.00916 0.60679 D27 -3.05439 -0.00036 0.00000 -0.01470 -0.01452 -3.06891 D28 -2.91355 -0.00001 0.00000 0.00543 0.00533 -2.90822 D29 -0.28238 -0.00073 0.00000 -0.01841 -0.01835 -0.30073 D30 1.14791 -0.00064 0.00000 -0.01190 -0.01200 1.13591 D31 -1.62555 -0.00011 0.00000 -0.00463 -0.00462 -1.63018 D32 -0.03872 -0.00044 0.00000 0.02978 0.02983 -0.00889 D33 -2.14193 0.00007 0.00000 0.03509 0.03513 -2.10680 D34 2.12709 -0.00014 0.00000 0.03402 0.03409 2.16118 D35 -2.20845 -0.00042 0.00000 0.02663 0.02665 -2.18180 D36 1.97153 0.00009 0.00000 0.03194 0.03195 2.00348 D37 -0.04264 -0.00011 0.00000 0.03087 0.03091 -0.01173 D38 2.05432 -0.00021 0.00000 0.03141 0.03142 2.08574 D39 -0.04889 0.00030 0.00000 0.03672 0.03672 -0.01217 D40 -2.06306 0.00009 0.00000 0.03565 0.03568 -2.02738 D41 -1.12531 0.00015 0.00000 0.00094 0.00116 -1.12415 D42 1.64670 -0.00022 0.00000 -0.00278 -0.00267 1.64403 Item Value Threshold Converged? Maximum Force 0.005199 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.103844 0.001800 NO RMS Displacement 0.028954 0.001200 NO Predicted change in Energy=-2.543856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037110 -0.521704 0.168167 2 6 0 0.128643 0.347002 1.229875 3 6 0 1.225283 0.266121 2.065661 4 6 0 0.988329 -1.635000 3.011065 5 6 0 -0.183139 -2.122087 2.463559 6 6 0 -0.286166 -2.420794 1.118445 7 1 0 -0.929225 -0.471796 -0.427824 8 1 0 0.833967 -0.867734 -0.356682 9 1 0 -0.749366 0.842058 1.607364 10 1 0 2.171968 -0.027755 1.651597 11 1 0 1.291473 0.913559 2.919904 12 1 0 1.012508 -1.352875 4.047016 13 1 0 1.927355 -1.978703 2.618504 14 1 0 -1.096950 -1.938679 3.002634 15 1 0 0.571205 -2.817578 0.607114 16 1 0 -1.231760 -2.733509 0.716458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381791 0.000000 3 C 2.411386 1.381194 0.000000 4 C 3.220717 2.800005 2.136398 0.000000 5 C 2.802030 2.777695 2.800985 1.381794 0.000000 6 C 2.138130 2.800925 3.225090 2.413259 1.381727 7 H 1.074043 2.130137 3.376965 4.105608 3.411774 8 H 1.074233 2.119016 2.703053 3.457490 3.249871 9 H 2.106761 1.076326 2.107362 3.335533 3.136852 10 H 2.706394 2.119780 1.074255 2.415034 3.254542 11 H 3.375969 2.128229 1.073913 2.568144 3.405566 12 H 4.103414 3.406916 2.567526 1.073953 2.128050 13 H 3.462097 3.251547 2.416149 1.074246 2.121026 14 H 3.341449 3.141511 3.336439 2.107292 1.076703 15 H 2.415317 3.255497 3.473381 2.711358 2.121115 16 H 2.572915 3.406441 4.105507 3.376498 2.127393 6 7 8 9 10 6 C 0.000000 7 H 2.569643 0.000000 8 H 2.417166 1.808501 0.000000 9 H 3.331637 2.429106 3.047590 0.000000 10 H 3.471788 3.760128 2.555190 3.048396 0.000000 11 H 4.105132 4.249470 3.757437 2.427529 1.808299 12 H 3.376912 4.956896 4.433936 3.724759 2.972932 13 H 2.710220 4.439700 3.358791 4.017951 2.191106 14 H 2.107124 3.734691 4.019995 3.130510 4.020293 15 H 1.074236 2.970703 2.190853 4.017131 3.381789 16 H 1.074026 2.552695 2.983282 3.716329 4.447578 11 12 13 14 15 11 H 0.000000 12 H 2.546551 0.000000 13 H 2.976637 1.808107 0.000000 14 H 3.721111 2.425636 3.048864 0.000000 15 H 4.448501 3.764708 2.566816 3.048560 0.000000 16 H 4.952069 4.246823 3.763976 2.424155 1.808233 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 -1.061456 1.211515 0.181579 2 6 0 -1.388158 0.009108 -0.415776 3 6 0 -1.076820 -1.199814 0.175217 4 6 0 1.059532 -1.212207 0.181911 5 6 0 1.389473 -0.009469 -0.412997 6 6 0 1.076639 1.200982 0.175317 7 1 0 -1.263710 2.133884 -0.330178 8 1 0 -1.085373 1.278870 1.253432 9 1 0 -1.560913 0.013879 -1.478137 10 1 0 -1.107340 -1.276215 1.246317 11 1 0 -1.285961 -2.115501 -0.345424 12 1 0 1.260512 -2.132157 -0.334494 13 1 0 1.083735 -1.285589 1.253374 14 1 0 1.569475 -0.013537 -1.474540 15 1 0 1.105467 1.281124 1.246171 16 1 0 1.288849 2.114550 -0.348030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354063 3.7648442 2.3831417 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 228.9008610888 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) = -231.602795397 A.U. after 13 cycles Convg = 0.1717D-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 0.000041938 0.000347332 0.000152726 2 6 -0.000350337 -0.000277570 -0.000854583 3 6 0.000236870 -0.000017615 0.000396191 4 6 -0.000261708 -0.000084167 0.000271637 5 6 0.000168796 -0.000210586 -0.000061583 6 6 -0.000144693 -0.000250754 0.000330881 7 1 -0.000012706 0.000065185 0.000230525 8 1 -0.000012436 0.000031088 -0.000152086 9 1 0.000097901 0.000178041 0.000004994 10 1 -0.000015168 0.000079289 -0.000065351 11 1 -0.000030861 0.000084423 -0.000027143 12 1 -0.000001368 -0.000086637 0.000051763 13 1 -0.000068815 -0.000062050 -0.000121929 14 1 0.000233097 0.000090766 -0.000157434 15 1 0.000078269 0.000077737 0.000085001 16 1 0.000041218 0.000035518 -0.000083611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854583 RMS 0.000204203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000442054 RMS 0.000106704 Search for a saddle point. Step number 53 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Eigenvalues --- -0.15851 0.00183 0.00769 0.01370 0.01600 Eigenvalues --- 0.01805 0.02815 0.03181 0.03389 0.04035 Eigenvalues --- 0.04536 0.04730 0.05028 0.05950 0.05985 Eigenvalues --- 0.06407 0.06826 0.06912 0.07511 0.08150 Eigenvalues --- 0.09663 0.11188 0.11738 0.12808 0.13711 Eigenvalues --- 0.15580 0.16843 0.23617 0.28557 0.32191 Eigenvalues --- 0.32819 0.34885 0.38088 0.38150 0.38618 Eigenvalues --- 0.38686 0.39084 0.40087 0.40296 0.42716 Eigenvalues --- 0.44380 0.495721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.21039 0.01498 -0.02318 -0.24746 0.02612 R6 R7 R8 R9 R10 1 0.54142 -0.00064 0.00463 -0.19016 -0.02053 R11 R12 R13 R14 R15 1 -0.00466 0.22898 -0.02827 -0.00014 0.00146 R16 A1 A2 A3 A4 1 -0.52112 -0.10272 -0.00816 0.04125 -0.02753 A5 A6 A7 A8 A9 1 0.03370 -0.00036 -0.04798 0.06089 -0.00382 A10 A11 A12 A13 A14 1 -0.13971 0.05595 0.00970 -0.12352 0.01619 A15 A16 A17 A18 A19 1 -0.04537 0.04711 0.00848 0.02348 0.02392 A20 A21 A22 A23 A24 1 -0.01456 -0.00335 -0.03262 -0.02557 -0.02926 A25 A26 A27 A28 A29 1 0.10594 0.03686 -0.00101 0.06075 0.12025 A30 D1 D2 D3 D4 1 -0.00912 0.10623 0.08841 -0.02458 -0.04240 D5 D6 D7 D8 D9 1 0.04777 -0.12678 0.01365 0.07258 -0.10196 D10 D11 D12 D13 D14 1 0.03847 0.02000 0.01041 -0.00532 0.00512 D15 D16 D17 D18 D19 1 -0.00447 -0.02020 0.02025 0.01066 -0.00507 D20 D21 D22 D23 D24 1 -0.03085 -0.04786 -0.07493 -0.09194 0.09433 D25 D26 D27 D28 D29 1 0.07731 0.11043 -0.07723 0.12516 -0.06251 D30 D31 D32 D33 D34 1 0.03443 0.01661 -0.01696 -0.02791 -0.02457 D35 D36 D37 D38 D39 1 0.03844 0.02750 0.03084 -0.00811 -0.01906 D40 D41 D42 1 -0.01571 -0.05816 -0.04344 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04232 0.21039 -0.00017 -0.15851 2 R2 0.00187 0.01498 0.00006 0.00183 3 R3 0.00170 -0.02318 -0.00007 0.00769 4 R4 -0.04720 -0.24746 0.00015 0.01370 5 R5 -0.00005 0.02612 -0.00012 0.01600 6 R6 0.32662 0.54142 0.00015 0.01805 7 R7 -0.00252 -0.00064 -0.00019 0.02815 8 R8 -0.00295 0.00463 0.00003 0.03181 9 R9 -0.03154 -0.19016 0.00000 0.03389 10 R10 -0.00275 -0.02053 -0.00011 0.04035 11 R11 -0.00272 -0.00466 0.00005 0.04536 12 R12 0.02591 0.22898 0.00001 0.04730 13 R13 -0.00002 -0.02827 -0.00007 0.05028 14 R14 0.00157 -0.00014 0.00003 0.05950 15 R15 0.00200 0.00146 0.00005 0.05985 16 R16 -0.37035 -0.52112 -0.00012 0.06407 17 A1 0.02254 -0.10272 -0.00012 0.06826 18 A2 0.05357 -0.00816 0.00002 0.06912 19 A3 -0.22880 0.04125 0.00011 0.07511 20 A4 -0.03423 -0.02753 0.00007 0.08150 21 A5 0.00360 0.03370 -0.00003 0.09663 22 A6 0.02229 -0.00036 -0.00001 0.11188 23 A7 -0.04618 -0.04798 0.00028 0.11738 24 A8 -0.00326 0.06089 -0.00014 0.12808 25 A9 0.03157 -0.00382 -0.00010 0.13711 26 A10 -0.02402 -0.13971 0.00030 0.15580 27 A11 -0.01533 0.05595 0.00007 0.16843 28 A12 0.01510 0.00970 0.00038 0.23617 29 A13 -0.08934 -0.12352 0.00035 0.28557 30 A14 0.07013 0.01619 -0.00001 0.32191 31 A15 -0.11637 -0.04537 0.00010 0.32819 32 A16 -0.10523 0.04711 -0.00015 0.34885 33 A17 -0.10689 0.00848 -0.00012 0.38088 34 A18 0.29285 0.02348 -0.00002 0.38150 35 A19 0.01245 0.02392 -0.00008 0.38618 36 A20 -0.00991 -0.01456 -0.00004 0.38686 37 A21 0.03330 -0.00335 -0.00036 0.39084 38 A22 -0.00749 -0.03262 0.00000 0.40087 39 A23 -0.01242 -0.02557 -0.00004 0.40296 40 A24 -0.01790 -0.02926 -0.00025 0.42716 41 A25 0.12271 0.10594 -0.00019 0.44380 42 A26 0.09599 0.03686 -0.00023 0.49572 43 A27 0.06302 -0.00101 0.000001000.00000 44 A28 0.00279 0.06075 0.000001000.00000 45 A29 0.03607 0.12025 0.000001000.00000 46 A30 0.03580 -0.00912 0.000001000.00000 47 D1 0.21546 0.10623 0.000001000.00000 48 D2 0.23521 0.08841 0.000001000.00000 49 D3 -0.16695 -0.02458 0.000001000.00000 50 D4 -0.14720 -0.04240 0.000001000.00000 51 D5 0.08581 0.04777 0.000001000.00000 52 D6 0.02861 -0.12678 0.000001000.00000 53 D7 0.12234 0.01365 0.000001000.00000 54 D8 0.06219 0.07258 0.000001000.00000 55 D9 0.00499 -0.10196 0.000001000.00000 56 D10 0.09872 0.03847 0.000001000.00000 57 D11 -0.00448 0.02000 0.000001000.00000 58 D12 0.11753 0.01041 0.000001000.00000 59 D13 -0.16494 -0.00532 0.000001000.00000 60 D14 0.01359 0.00512 0.000001000.00000 61 D15 0.13561 -0.00447 0.000001000.00000 62 D16 -0.14686 -0.02020 0.000001000.00000 63 D17 0.00542 0.02025 0.000001000.00000 64 D18 0.12744 0.01066 0.000001000.00000 65 D19 -0.15503 -0.00507 0.000001000.00000 66 D20 0.04249 -0.03085 0.000001000.00000 67 D21 -0.07223 -0.04786 0.000001000.00000 68 D22 0.01699 -0.07493 0.000001000.00000 69 D23 -0.09772 -0.09194 0.000001000.00000 70 D24 0.27010 0.09433 0.000001000.00000 71 D25 0.15539 0.07731 0.000001000.00000 72 D26 -0.04844 0.11043 0.000001000.00000 73 D27 -0.13112 -0.07723 0.000001000.00000 74 D28 0.05747 0.12516 0.000001000.00000 75 D29 -0.02521 -0.06251 0.000001000.00000 76 D30 -0.00167 0.03443 0.000001000.00000 77 D31 0.01808 0.01661 0.000001000.00000 78 D32 0.00471 -0.01696 0.000001000.00000 79 D33 0.00160 -0.02791 0.000001000.00000 80 D34 0.00732 -0.02457 0.000001000.00000 81 D35 -0.10963 0.03844 0.000001000.00000 82 D36 -0.11274 0.02750 0.000001000.00000 83 D37 -0.10702 0.03084 0.000001000.00000 84 D38 0.09912 -0.00811 0.000001000.00000 85 D39 0.09601 -0.01906 0.000001000.00000 86 D40 0.10173 -0.01571 0.000001000.00000 87 D41 -0.09053 -0.05816 0.000001000.00000 88 D42 0.01538 -0.04344 0.000001000.00000 RFO step: Lambda0=1.835245747D-07 Lambda=-1.25336342D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00484021 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 -0.00044 0.00000 -0.00092 -0.00093 2.61028 R2 2.02965 -0.00011 0.00000 -0.00016 -0.00016 2.02948 R3 2.03001 0.00005 0.00000 0.00003 0.00003 2.03003 R4 2.61008 0.00041 0.00000 0.00076 0.00076 2.61084 R5 2.03396 0.00000 0.00000 0.00038 0.00038 2.03434 R6 4.03721 0.00029 0.00000 0.00465 0.00465 4.04186 R7 2.03005 -0.00001 0.00000 0.00001 0.00001 2.03006 R8 2.02940 0.00003 0.00000 0.00008 0.00008 2.02948 R9 2.61121 -0.00023 0.00000 -0.00048 -0.00048 2.61073 R10 2.02948 0.00003 0.00000 0.00007 0.00007 2.02955 R11 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.02999 R12 2.61109 -0.00018 0.00000 -0.00066 -0.00066 2.61043 R13 2.03467 -0.00026 0.00000 -0.00066 -0.00066 2.03401 R14 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03002 R15 2.02962 -0.00002 0.00000 -0.00017 -0.00017 2.02945 R16 4.04048 0.00028 0.00000 0.00248 0.00248 4.04296 A1 2.09069 -0.00011 0.00000 -0.00253 -0.00252 2.08817 A2 2.07219 0.00006 0.00000 0.00227 0.00227 2.07445 A3 2.00136 0.00003 0.00000 0.00024 0.00024 2.00160 A4 2.12160 0.00005 0.00000 0.00157 0.00156 2.12316 A5 2.04968 0.00010 0.00000 0.00085 0.00085 2.05053 A6 2.05149 -0.00016 0.00000 -0.00150 -0.00150 2.04999 A7 1.80475 0.00001 0.00000 -0.00026 -0.00027 1.80448 A8 2.07427 -0.00005 0.00000 -0.00022 -0.00022 2.07405 A9 2.08860 -0.00003 0.00000 -0.00062 -0.00062 2.08798 A10 1.59567 0.00002 0.00000 -0.00023 -0.00023 1.59545 A11 1.76330 0.00008 0.00000 0.00166 0.00166 1.76496 A12 2.00117 0.00002 0.00000 0.00028 0.00027 2.00144 A13 1.80531 -0.00005 0.00000 -0.00104 -0.00105 1.80427 A14 1.76257 0.00011 0.00000 0.00108 0.00109 1.76365 A15 1.59685 -0.00001 0.00000 -0.00122 -0.00122 1.59563 A16 2.08736 0.00001 0.00000 0.00049 0.00049 2.08786 A17 2.07544 -0.00008 0.00000 -0.00058 -0.00058 2.07486 A18 2.00079 0.00004 0.00000 0.00067 0.00067 2.00147 A19 2.12369 0.00015 0.00000 -0.00018 -0.00018 2.12350 A20 2.05003 -0.00010 0.00000 -0.00003 -0.00003 2.05000 A21 2.04986 -0.00006 0.00000 0.00090 0.00090 2.05076 A22 2.07570 -0.00005 0.00000 -0.00134 -0.00134 2.07436 A23 2.08628 0.00005 0.00000 0.00189 0.00189 2.08817 A24 2.00092 0.00003 0.00000 0.00049 0.00049 2.00141 A25 1.80378 -0.00001 0.00000 0.00049 0.00048 1.80426 A26 1.76312 0.00007 0.00000 0.00106 0.00106 1.76419 A27 1.59629 -0.00002 0.00000 -0.00130 -0.00130 1.59499 A28 1.80489 0.00005 0.00000 -0.00075 -0.00076 1.80414 A29 1.59435 0.00000 0.00000 0.00122 0.00122 1.59557 A30 1.76687 -0.00010 0.00000 -0.00259 -0.00258 1.76429 D1 3.07732 -0.00010 0.00000 -0.00470 -0.00470 3.07261 D2 0.31123 -0.00005 0.00000 -0.00711 -0.00711 0.30412 D3 -0.59552 -0.00013 0.00000 -0.00466 -0.00466 -0.60018 D4 2.92158 -0.00008 0.00000 -0.00707 -0.00706 2.91452 D5 -1.12945 0.00006 0.00000 -0.00128 -0.00127 -1.13072 D6 0.60251 0.00007 0.00000 -0.00178 -0.00178 0.60073 D7 -3.07077 -0.00004 0.00000 -0.00286 -0.00286 -3.07363 D8 1.63626 0.00006 0.00000 0.00162 0.00162 1.63788 D9 -2.91497 0.00008 0.00000 0.00111 0.00111 -2.91385 D10 -0.30506 -0.00003 0.00000 0.00003 0.00003 -0.30503 D11 -0.00477 0.00002 0.00000 0.00479 0.00479 0.00003 D12 -2.17438 -0.00002 0.00000 0.00421 0.00421 -2.17017 D13 2.09367 -0.00008 0.00000 0.00366 0.00366 2.09734 D14 -2.10155 0.00006 0.00000 0.00514 0.00514 -2.09642 D15 2.01202 0.00002 0.00000 0.00455 0.00455 2.01657 D16 -0.00311 -0.00004 0.00000 0.00400 0.00400 0.00089 D17 2.16630 0.00002 0.00000 0.00470 0.00470 2.17100 D18 -0.00332 -0.00002 0.00000 0.00412 0.00412 0.00080 D19 -2.01845 -0.00007 0.00000 0.00357 0.00357 -2.01487 D20 1.13130 -0.00009 0.00000 -0.00058 -0.00058 1.13072 D21 -1.63684 -0.00004 0.00000 -0.00285 -0.00285 -1.63969 D22 3.07151 0.00002 0.00000 0.00028 0.00027 3.07179 D23 0.30337 0.00007 0.00000 -0.00199 -0.00199 0.30138 D24 -0.60278 -0.00003 0.00000 0.00169 0.00169 -0.60110 D25 2.91226 0.00002 0.00000 -0.00058 -0.00058 2.91168 D26 0.60679 -0.00001 0.00000 -0.00582 -0.00582 0.60097 D27 -3.06891 0.00004 0.00000 -0.00354 -0.00353 -3.07244 D28 -2.90822 -0.00007 0.00000 -0.00374 -0.00374 -2.91196 D29 -0.30073 -0.00002 0.00000 -0.00146 -0.00146 -0.30219 D30 1.13591 -0.00013 0.00000 -0.00517 -0.00517 1.13074 D31 -1.63018 -0.00008 0.00000 -0.00757 -0.00757 -1.63775 D32 -0.00889 -0.00004 0.00000 0.00857 0.00857 -0.00032 D33 -2.10680 0.00001 0.00000 0.00974 0.00974 -2.09707 D34 2.16118 -0.00001 0.00000 0.00926 0.00926 2.17044 D35 -2.18180 0.00005 0.00000 0.01071 0.01071 -2.17109 D36 2.00348 0.00010 0.00000 0.01188 0.01188 2.01536 D37 -0.01173 0.00008 0.00000 0.01140 0.01140 -0.00032 D38 2.08574 0.00002 0.00000 0.01064 0.01063 2.09637 D39 -0.01217 0.00006 0.00000 0.01180 0.01180 -0.00037 D40 -2.02738 0.00005 0.00000 0.01133 0.01133 -2.01605 D41 -1.12415 -0.00002 0.00000 -0.00638 -0.00638 -1.13053 D42 1.64403 -0.00008 0.00000 -0.00430 -0.00430 1.63973 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.014495 0.001800 NO RMS Displacement 0.004840 0.001200 NO Predicted change in Energy=-6.189472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040624 -0.520501 0.168348 2 6 0 0.129515 0.347374 1.229405 3 6 0 1.227236 0.265210 2.064314 4 6 0 0.985955 -1.635983 3.014039 5 6 0 -0.183905 -2.122327 2.463082 6 6 0 -0.282303 -2.422214 1.118242 7 1 0 -0.936600 -0.469076 -0.421537 8 1 0 0.826748 -0.866665 -0.362540 9 1 0 -0.745722 0.846940 1.607965 10 1 0 2.172521 -0.032166 1.649542 11 1 0 1.296115 0.915248 2.916422 12 1 0 1.007411 -1.352870 4.049819 13 1 0 1.925654 -1.980263 2.623664 14 1 0 -1.098813 -1.939276 2.999714 15 1 0 0.578876 -2.815245 0.610418 16 1 0 -1.225050 -2.737657 0.711960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381302 0.000000 3 C 2.412363 1.381599 0.000000 4 C 3.224302 2.802162 2.138861 0.000000 5 C 2.802175 2.778419 2.801904 1.381541 0.000000 6 C 2.139444 2.802243 3.224284 2.412609 1.381380 7 H 1.073956 2.128098 3.376509 4.106224 3.408932 8 H 1.074247 2.119980 2.707610 3.466769 3.253037 9 H 2.107025 1.076529 2.106948 3.337763 3.140607 10 H 2.707474 2.120009 1.074259 2.417028 3.253208 11 H 3.376412 2.128254 1.073956 2.571869 3.409229 12 H 4.105731 3.408263 2.570745 1.073989 2.128152 13 H 3.467814 3.253915 2.417190 1.074224 2.120426 14 H 3.339060 3.141902 3.338448 2.106762 1.076354 15 H 2.417656 3.253802 3.467476 2.708093 2.119985 16 H 2.571801 3.408814 4.106066 3.376655 2.128156 6 7 8 9 10 6 C 0.000000 7 H 2.571725 0.000000 8 H 2.417115 1.808578 0.000000 9 H 3.337957 2.426357 3.048277 0.000000 10 H 3.467098 3.761235 2.560462 3.048065 0.000000 11 H 4.106521 4.247746 3.761265 2.426073 1.808499 12 H 3.376537 4.955127 4.442740 3.724955 2.977091 13 H 2.708633 4.444033 3.371218 4.020071 2.192017 14 H 2.107096 3.727299 4.020327 3.134428 4.020157 15 H 1.074238 2.977601 2.192043 4.020107 3.371203 16 H 1.073938 2.552347 2.977421 3.725844 4.443223 11 12 13 14 15 11 H 0.000000 12 H 2.551920 0.000000 13 H 2.977584 1.808510 0.000000 14 H 3.727054 2.425442 3.048031 0.000000 15 H 4.443948 3.761869 2.562063 3.048064 0.000000 16 H 4.955769 4.247684 3.762340 2.426348 1.808447 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 1.069566 -1.206327 0.178496 2 6 0 1.389261 -0.000342 -0.414286 3 6 0 1.069603 1.206036 0.178407 4 6 0 -1.069258 1.206462 0.178518 5 6 0 -1.389158 0.000185 -0.414115 6 6 0 -1.069878 -1.206147 0.178366 7 1 0 1.275922 -2.124109 -0.339651 8 1 0 1.095486 -1.280417 1.249871 9 1 0 1.566434 -0.000147 -1.476135 10 1 0 1.096151 1.280045 1.249785 11 1 0 1.276972 2.123636 -0.339657 12 1 0 -1.274947 2.123991 -0.340410 13 1 0 -1.095866 1.281435 1.249791 14 1 0 -1.567994 0.000681 -1.475508 15 1 0 -1.096557 -1.280628 1.249687 16 1 0 -1.276426 -2.123693 -0.340083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354008 3.7608153 2.3813490 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 228.8587230450 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) = -231.602801732 A.U. after 13 cycles Convg = 0.5684D-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 -0.000102789 0.000095615 -0.000089662 2 6 0.000100388 0.000159327 -0.000016584 3 6 -0.000028936 0.000040106 -0.000007788 4 6 -0.000064479 0.000187721 0.000110061 5 6 0.000142446 -0.000347514 0.000061323 6 6 -0.000109222 -0.000119727 0.000128671 7 1 0.000001017 -0.000021538 0.000015773 8 1 0.000004126 0.000027117 0.000004361 9 1 0.000088224 -0.000076012 -0.000074030 10 1 0.000002671 0.000022008 -0.000008186 11 1 -0.000018092 -0.000049943 0.000031646 12 1 0.000007056 -0.000066236 -0.000012254 13 1 -0.000014504 -0.000021484 -0.000044346 14 1 -0.000020694 0.000106917 -0.000093205 15 1 0.000026599 0.000053832 -0.000013687 16 1 -0.000013810 0.000009811 0.000007910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347514 RMS 0.000086838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175637 RMS 0.000038157 Search for a saddle point. Step number 54 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Eigenvalues --- -0.15186 0.00104 0.00947 0.01371 0.01516 Eigenvalues --- 0.01950 0.02770 0.03056 0.03488 0.04006 Eigenvalues --- 0.04609 0.04730 0.05005 0.05954 0.05999 Eigenvalues --- 0.06402 0.06846 0.06962 0.07544 0.08046 Eigenvalues --- 0.09606 0.11140 0.11849 0.12831 0.13512 Eigenvalues --- 0.15396 0.16629 0.22851 0.28518 0.32191 Eigenvalues --- 0.32818 0.34917 0.38097 0.38151 0.38623 Eigenvalues --- 0.38689 0.39107 0.40080 0.40273 0.42717 Eigenvalues --- 0.44523 0.495261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.20855 0.01559 -0.02328 -0.24449 0.02871 R6 R7 R8 R9 R10 1 0.53515 -0.00079 0.00471 -0.18926 -0.02046 R11 R12 R13 R14 R15 1 -0.00388 0.23033 -0.02741 -0.00012 0.00171 R16 A1 A2 A3 A4 1 -0.52180 -0.10165 -0.00984 0.04449 -0.02984 A5 A6 A7 A8 A9 1 0.03741 0.00100 -0.04772 0.06239 -0.00204 A10 A11 A12 A13 A14 1 -0.14405 0.05740 0.00772 -0.12542 0.01037 A15 A16 A17 A18 A19 1 -0.04474 0.04655 0.01234 0.02373 0.01760 A20 A21 A22 A23 A24 1 -0.01245 0.00134 -0.03317 -0.02699 -0.03005 A25 A26 A27 A28 A29 1 0.10465 0.03628 -0.00424 0.05888 0.12323 A30 D1 D2 D3 D4 1 -0.00379 0.10812 0.08149 -0.01634 -0.04297 D5 D6 D7 D8 D9 1 0.05028 -0.12875 0.01333 0.08431 -0.09472 D10 D11 D12 D13 D14 1 0.04736 0.00794 0.00229 -0.01309 -0.00737 D15 D16 D17 D18 D19 1 -0.01302 -0.02841 0.01083 0.00518 -0.01021 D20 D21 D22 D23 D24 1 -0.01790 -0.03757 -0.07093 -0.09060 0.10614 D25 D26 D27 D28 D29 1 0.08647 0.10660 -0.08786 0.12349 -0.07097 D30 D31 D32 D33 D34 1 0.03781 0.01118 -0.02027 -0.03118 -0.02809 D35 D36 D37 D38 D39 1 0.03467 0.02377 0.02686 -0.01437 -0.02528 D40 D41 D42 1 -0.02219 -0.06403 -0.04715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04220 0.20855 -0.00011 -0.15186 2 R2 0.00186 0.01559 0.00002 0.00104 3 R3 0.00170 -0.02328 -0.00001 0.00947 4 R4 -0.04734 -0.24449 -0.00001 0.01371 5 R5 -0.00004 0.02871 -0.00003 0.01516 6 R6 0.32691 0.53515 0.00000 0.01950 7 R7 -0.00252 -0.00079 0.00004 0.02770 8 R8 -0.00294 0.00471 0.00005 0.03056 9 R9 -0.03146 -0.18926 0.00003 0.03488 10 R10 -0.00274 -0.02046 -0.00003 0.04006 11 R11 -0.00272 -0.00388 -0.00004 0.04609 12 R12 0.02586 0.23033 0.00001 0.04730 13 R13 -0.00005 -0.02741 0.00002 0.05005 14 R14 0.00157 -0.00012 0.00002 0.05954 15 R15 0.00199 0.00171 -0.00003 0.05999 16 R16 -0.37021 -0.52180 -0.00002 0.06402 17 A1 0.02226 -0.10165 0.00000 0.06846 18 A2 0.05378 -0.00984 0.00000 0.06962 19 A3 -0.22877 0.04449 0.00000 0.07544 20 A4 -0.03447 -0.02984 0.00003 0.08046 21 A5 0.00388 0.03741 -0.00003 0.09606 22 A6 0.02235 0.00100 0.00003 0.11140 23 A7 -0.04633 -0.04772 -0.00006 0.11849 24 A8 -0.00335 0.06239 -0.00006 0.12831 25 A9 0.03172 -0.00204 -0.00005 0.13512 26 A10 -0.02392 -0.14405 0.00013 0.15396 27 A11 -0.01532 0.05740 0.00010 0.16629 28 A12 0.01514 0.00772 0.00017 0.22851 29 A13 -0.08939 -0.12542 -0.00001 0.28518 30 A14 0.07008 0.01037 -0.00003 0.32191 31 A15 -0.11655 -0.04474 0.00004 0.32818 32 A16 -0.10533 0.04655 0.00008 0.34917 33 A17 -0.10705 0.01234 -0.00001 0.38097 34 A18 0.29294 0.02373 0.00000 0.38151 35 A19 0.01264 0.01760 0.00000 0.38623 36 A20 -0.00999 -0.01245 -0.00001 0.38689 37 A21 0.03301 0.00134 -0.00010 0.39107 38 A22 -0.00758 -0.03317 0.00002 0.40080 39 A23 -0.01218 -0.02699 0.00006 0.40273 40 A24 -0.01782 -0.03005 0.00003 0.42717 41 A25 0.12280 0.10465 0.00010 0.44523 42 A26 0.09637 0.03628 -0.00005 0.49526 43 A27 0.06266 -0.00424 0.000001000.00000 44 A28 0.00259 0.05888 0.000001000.00000 45 A29 0.03614 0.12323 0.000001000.00000 46 A30 0.03577 -0.00379 0.000001000.00000 47 D1 0.21508 0.10812 0.000001000.00000 48 D2 0.23478 0.08149 0.000001000.00000 49 D3 -0.16736 -0.01634 0.000001000.00000 50 D4 -0.14766 -0.04297 0.000001000.00000 51 D5 0.08561 0.05028 0.000001000.00000 52 D6 0.02846 -0.12875 0.000001000.00000 53 D7 0.12214 0.01333 0.000001000.00000 54 D8 0.06216 0.08431 0.000001000.00000 55 D9 0.00501 -0.09472 0.000001000.00000 56 D10 0.09869 0.04736 0.000001000.00000 57 D11 -0.00457 0.00794 0.000001000.00000 58 D12 0.11770 0.00229 0.000001000.00000 59 D13 -0.16471 -0.01309 0.000001000.00000 60 D14 0.01356 -0.00737 0.000001000.00000 61 D15 0.13583 -0.01302 0.000001000.00000 62 D16 -0.14658 -0.02841 0.000001000.00000 63 D17 0.00537 0.01083 0.000001000.00000 64 D18 0.12763 0.00518 0.000001000.00000 65 D19 -0.15478 -0.01021 0.000001000.00000 66 D20 0.04258 -0.01790 0.000001000.00000 67 D21 -0.07213 -0.03757 0.000001000.00000 68 D22 0.01692 -0.07093 0.000001000.00000 69 D23 -0.09778 -0.09060 0.000001000.00000 70 D24 0.26994 0.10614 0.000001000.00000 71 D25 0.15523 0.08647 0.000001000.00000 72 D26 -0.04874 0.10660 0.000001000.00000 73 D27 -0.13130 -0.08786 0.000001000.00000 74 D28 0.05731 0.12349 0.000001000.00000 75 D29 -0.02525 -0.07097 0.000001000.00000 76 D30 -0.00189 0.03781 0.000001000.00000 77 D31 0.01781 0.01118 0.000001000.00000 78 D32 0.00505 -0.02027 0.000001000.00000 79 D33 0.00206 -0.03118 0.000001000.00000 80 D34 0.00775 -0.02809 0.000001000.00000 81 D35 -0.10929 0.03467 0.000001000.00000 82 D36 -0.11228 0.02377 0.000001000.00000 83 D37 -0.10659 0.02686 0.000001000.00000 84 D38 0.09954 -0.01437 0.000001000.00000 85 D39 0.09655 -0.02528 0.000001000.00000 86 D40 0.10224 -0.02219 0.000001000.00000 87 D41 -0.09073 -0.06403 0.000001000.00000 88 D42 0.01532 -0.04715 0.000001000.00000 RFO step: Lambda0=8.470834557D-08 Lambda=-1.08862536D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202435 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00003 0.00000 0.00074 0.00074 2.61102 R2 2.02948 -0.00001 0.00000 0.00004 0.00004 2.02953 R3 2.03003 -0.00001 0.00000 -0.00008 -0.00008 2.02995 R4 2.61084 -0.00001 0.00000 -0.00073 -0.00073 2.61011 R5 2.03434 -0.00013 0.00000 -0.00039 -0.00039 2.03396 R6 4.04186 0.00007 0.00000 0.00093 0.00093 4.04279 R7 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03003 R8 2.02948 -0.00001 0.00000 -0.00008 -0.00008 2.02941 R9 2.61073 0.00001 0.00000 0.00003 0.00002 2.61076 R10 2.02955 -0.00003 0.00000 -0.00005 -0.00005 2.02949 R11 2.02999 0.00001 0.00000 -0.00002 -0.00002 2.02996 R12 2.61043 -0.00004 0.00000 0.00037 0.00037 2.61080 R13 2.03401 -0.00001 0.00000 0.00020 0.00020 2.03421 R14 2.03002 0.00001 0.00000 0.00006 0.00006 2.03007 R15 2.02945 0.00001 0.00000 0.00005 0.00005 2.02950 R16 4.04296 0.00018 0.00000 -0.00073 -0.00073 4.04224 A1 2.08817 0.00002 0.00000 -0.00015 -0.00015 2.08802 A2 2.07445 -0.00002 0.00000 0.00014 0.00014 2.07459 A3 2.00160 0.00000 0.00000 -0.00021 -0.00021 2.00139 A4 2.12316 0.00006 0.00000 0.00040 0.00040 2.12356 A5 2.05053 -0.00007 0.00000 -0.00077 -0.00077 2.04977 A6 2.04999 0.00000 0.00000 0.00051 0.00051 2.05049 A7 1.80448 0.00001 0.00000 -0.00034 -0.00034 1.80414 A8 2.07405 -0.00001 0.00000 0.00036 0.00036 2.07441 A9 2.08798 0.00001 0.00000 0.00077 0.00077 2.08875 A10 1.59545 0.00001 0.00000 0.00028 0.00028 1.59572 A11 1.76496 -0.00004 0.00000 -0.00216 -0.00216 1.76280 A12 2.00144 0.00000 0.00000 0.00000 0.00000 2.00144 A13 1.80427 0.00003 0.00000 0.00071 0.00071 1.80497 A14 1.76365 0.00003 0.00000 0.00084 0.00084 1.76449 A15 1.59563 -0.00002 0.00000 -0.00084 -0.00084 1.59479 A16 2.08786 0.00000 0.00000 -0.00014 -0.00014 2.08771 A17 2.07486 -0.00004 0.00000 0.00004 0.00004 2.07490 A18 2.00147 0.00001 0.00000 -0.00029 -0.00029 2.00118 A19 2.12350 0.00005 0.00000 -0.00024 -0.00024 2.12326 A20 2.05000 0.00001 0.00000 0.00040 0.00040 2.05040 A21 2.05076 -0.00008 0.00000 -0.00070 -0.00070 2.05006 A22 2.07436 0.00001 0.00000 -0.00041 -0.00041 2.07395 A23 2.08817 -0.00001 0.00000 -0.00024 -0.00024 2.08793 A24 2.00141 0.00002 0.00000 0.00013 0.00013 2.00154 A25 1.80426 -0.00002 0.00000 0.00041 0.00041 1.80467 A26 1.76419 0.00001 0.00000 0.00024 0.00024 1.76443 A27 1.59499 0.00000 0.00000 -0.00026 -0.00026 1.59474 A28 1.80414 0.00002 0.00000 0.00044 0.00044 1.80458 A29 1.59557 -0.00006 0.00000 0.00012 0.00012 1.59568 A30 1.76429 0.00001 0.00000 0.00047 0.00047 1.76476 D1 3.07261 -0.00004 0.00000 -0.00136 -0.00136 3.07125 D2 0.30412 -0.00001 0.00000 -0.00188 -0.00188 0.30224 D3 -0.60018 -0.00004 0.00000 -0.00187 -0.00187 -0.60205 D4 2.91452 0.00000 0.00000 -0.00239 -0.00239 2.91213 D5 -1.13072 0.00003 0.00000 -0.00101 -0.00101 -1.13173 D6 0.60073 0.00004 0.00000 -0.00076 -0.00076 0.59997 D7 -3.07363 0.00006 0.00000 0.00155 0.00156 -3.07207 D8 1.63788 -0.00002 0.00000 -0.00074 -0.00074 1.63714 D9 -2.91385 -0.00001 0.00000 -0.00050 -0.00050 -2.91435 D10 -0.30503 0.00001 0.00000 0.00182 0.00182 -0.30321 D11 0.00003 0.00001 0.00000 0.00316 0.00316 0.00319 D12 -2.17017 -0.00001 0.00000 0.00269 0.00269 -2.16749 D13 2.09734 -0.00002 0.00000 0.00308 0.00308 2.10041 D14 -2.09642 0.00002 0.00000 0.00277 0.00277 -2.09365 D15 2.01657 0.00000 0.00000 0.00229 0.00229 2.01886 D16 0.00089 -0.00002 0.00000 0.00268 0.00268 0.00357 D17 2.17100 0.00002 0.00000 0.00296 0.00297 2.17397 D18 0.00080 0.00000 0.00000 0.00249 0.00249 0.00329 D19 -2.01487 -0.00002 0.00000 0.00288 0.00288 -2.01200 D20 1.13072 -0.00006 0.00000 -0.00250 -0.00250 1.12822 D21 -1.63969 0.00002 0.00000 -0.00073 -0.00073 -1.64042 D22 3.07179 0.00000 0.00000 -0.00103 -0.00103 3.07076 D23 0.30138 0.00008 0.00000 0.00074 0.00074 0.30212 D24 -0.60110 -0.00005 0.00000 -0.00193 -0.00193 -0.60303 D25 2.91168 0.00004 0.00000 -0.00016 -0.00016 2.91152 D26 0.60097 0.00001 0.00000 -0.00037 -0.00037 0.60060 D27 -3.07244 0.00004 0.00000 -0.00141 -0.00141 -3.07385 D28 -2.91196 -0.00006 0.00000 -0.00191 -0.00191 -2.91387 D29 -0.30219 -0.00002 0.00000 -0.00296 -0.00296 -0.30514 D30 1.13074 -0.00005 0.00000 -0.00188 -0.00188 1.12886 D31 -1.63775 -0.00001 0.00000 -0.00240 -0.00240 -1.64015 D32 -0.00032 0.00001 0.00000 0.00350 0.00350 0.00317 D33 -2.09707 0.00002 0.00000 0.00382 0.00382 -2.09325 D34 2.17044 0.00001 0.00000 0.00360 0.00360 2.17404 D35 -2.17109 0.00000 0.00000 0.00339 0.00340 -2.16769 D36 2.01536 0.00000 0.00000 0.00372 0.00372 2.01907 D37 -0.00032 0.00000 0.00000 0.00350 0.00350 0.00318 D38 2.09637 -0.00001 0.00000 0.00364 0.00364 2.10001 D39 -0.00037 0.00000 0.00000 0.00396 0.00396 0.00359 D40 -2.01605 -0.00001 0.00000 0.00375 0.00375 -2.01231 D41 -1.13053 0.00006 0.00000 -0.00063 -0.00063 -1.13116 D42 1.63973 0.00000 0.00000 -0.00218 -0.00218 1.63755 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005519 0.001800 NO RMS Displacement 0.002024 0.001200 NO Predicted change in Energy=-5.023979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042220 -0.520226 0.168558 2 6 0 0.130241 0.347795 1.229630 3 6 0 1.228439 0.264983 2.063208 4 6 0 0.984794 -1.635386 3.015087 5 6 0 -0.184090 -2.122916 2.463078 6 6 0 -0.280887 -2.422220 1.117788 7 1 0 -0.939520 -0.468610 -0.419335 8 1 0 0.823855 -0.866054 -0.364575 9 1 0 -0.744203 0.848216 1.608309 10 1 0 2.173052 -0.033934 1.648043 11 1 0 1.298756 0.913848 2.916041 12 1 0 1.004776 -1.351904 4.050766 13 1 0 1.925198 -1.979644 2.626429 14 1 0 -1.100113 -1.940006 2.998064 15 1 0 0.581614 -2.813529 0.610816 16 1 0 -1.222678 -2.739886 0.710951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381693 0.000000 3 C 2.412639 1.381213 0.000000 4 C 3.225068 2.801986 2.139355 0.000000 5 C 2.802421 2.779319 2.803069 1.381554 0.000000 6 C 2.139060 2.802591 3.223809 2.412634 1.381578 7 H 1.073979 2.128378 3.376571 4.106046 3.408183 8 H 1.074204 2.120382 2.708702 3.469855 3.254425 9 H 2.106727 1.076324 2.106754 3.337175 3.141971 10 H 2.707912 2.119873 1.074247 2.417729 3.253344 11 H 3.376898 2.128338 1.073915 2.570403 3.409683 12 H 4.106023 3.407726 2.571913 1.073960 2.128054 13 H 3.470124 3.254211 2.416825 1.074211 2.120450 14 H 3.337816 3.142477 3.340372 2.107112 1.076459 15 H 2.417437 3.252790 3.464833 2.707600 2.119935 16 H 2.571879 3.410747 4.106801 3.376670 2.128208 6 7 8 9 10 6 C 0.000000 7 H 2.571602 0.000000 8 H 2.416507 1.808439 0.000000 9 H 3.339314 2.425597 3.047917 0.000000 10 H 3.465097 3.761795 2.561911 3.047974 0.000000 11 H 4.105890 4.248035 3.762449 2.426551 1.808453 12 H 3.376516 4.954018 4.445674 3.723580 2.979092 13 H 2.709000 4.445955 3.376262 4.019834 2.191907 14 H 2.106917 3.724166 4.020245 3.135645 4.021104 15 H 1.074268 2.978877 2.191513 4.020095 3.366700 16 H 1.073964 2.552728 2.975954 3.729432 4.441993 11 12 13 14 15 11 H 0.000000 12 H 2.551011 0.000000 13 H 2.974660 1.808306 0.000000 14 H 3.729045 2.425819 3.048309 0.000000 15 H 4.440911 3.761472 2.561889 3.047983 0.000000 16 H 4.956795 4.247635 3.762465 2.426050 1.808568 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 -1.070587 1.205980 0.176839 2 6 0 -1.389509 -0.001556 -0.414112 3 6 0 -1.068917 -1.206656 0.179775 4 6 0 1.070436 -1.205884 0.176980 5 6 0 1.389808 0.001397 -0.413923 6 6 0 1.068471 1.206748 0.179904 7 1 0 -1.276833 2.122660 -0.343347 8 1 0 -1.097866 1.282354 1.247977 9 1 0 -1.567338 -0.002672 -1.475643 10 1 0 -1.094267 -1.279553 1.251246 11 1 0 -1.274191 -2.125370 -0.337062 12 1 0 1.276811 -2.122479 -0.343263 13 1 0 1.097636 -1.282586 1.248103 14 1 0 1.568302 0.003014 -1.475478 15 1 0 1.093643 1.279299 1.251424 16 1 0 1.275885 2.125151 -0.336732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351541 3.7600635 2.3808264 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 228.8465836626 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) = -231.602801671 A.U. after 14 cycles Convg = 0.6988D-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 -0.000053239 -0.000033382 0.000088798 2 6 -0.000031665 0.000028697 -0.000299406 3 6 0.000056269 0.000058392 0.000102171 4 6 -0.000143799 -0.000135469 0.000134647 5 6 0.000155611 -0.000044149 0.000007863 6 6 -0.000056873 -0.000044052 0.000074791 7 1 0.000025831 0.000034781 0.000014398 8 1 0.000044913 0.000028765 -0.000003958 9 1 -0.000010061 -0.000024916 0.000075318 10 1 -0.000008184 -0.000018798 -0.000011242 11 1 -0.000034803 0.000064651 -0.000032037 12 1 -0.000001283 0.000001025 0.000002045 13 1 -0.000016575 -0.000012476 -0.000076120 14 1 0.000080834 0.000044252 -0.000041189 15 1 -0.000012802 0.000000179 -0.000007245 16 1 0.000005826 0.000052499 -0.000028837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299406 RMS 0.000072606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137716 RMS 0.000035931 Search for a saddle point. Step number 55 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Eigenvalues --- -0.15044 0.00149 0.00983 0.01457 0.01524 Eigenvalues --- 0.01896 0.02797 0.03049 0.03709 0.04121 Eigenvalues --- 0.04677 0.04724 0.05062 0.05968 0.06057 Eigenvalues --- 0.06423 0.06841 0.07038 0.07565 0.07958 Eigenvalues --- 0.09526 0.11098 0.11942 0.12637 0.13331 Eigenvalues --- 0.14952 0.16467 0.22001 0.28512 0.32202 Eigenvalues --- 0.32812 0.34953 0.38103 0.38152 0.38626 Eigenvalues --- 0.38691 0.39062 0.40076 0.40267 0.42754 Eigenvalues --- 0.44737 0.494091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.20607 0.01570 -0.02279 -0.24258 0.02997 R6 R7 R8 R9 R10 1 0.53820 -0.00091 0.00475 -0.18923 -0.01986 R11 R12 R13 R14 R15 1 -0.00355 0.23039 -0.02779 -0.00013 0.00167 R16 A1 A2 A3 A4 1 -0.51817 -0.09871 -0.00934 0.04024 -0.02892 A5 A6 A7 A8 A9 1 0.03932 0.00011 -0.04887 0.06370 -0.00108 A10 A11 A12 A13 A14 1 -0.14758 0.05748 0.00740 -0.12409 0.00956 A15 A16 A17 A18 A19 1 -0.04706 0.04666 0.01542 0.02149 0.01503 A20 A21 A22 A23 A24 1 -0.01107 0.00477 -0.03521 -0.02653 -0.02990 A25 A26 A27 A28 A29 1 0.10462 0.03587 -0.00273 0.05921 0.12144 A30 D1 D2 D3 D4 1 -0.00009 0.10558 0.07321 -0.02168 -0.05405 D5 D6 D7 D8 D9 1 0.04821 -0.13533 0.01150 0.08855 -0.09499 D10 D11 D12 D13 D14 1 0.05184 0.01114 0.00534 -0.00710 -0.00434 D15 D16 D17 D18 D19 1 -0.01014 -0.02258 0.01468 0.00889 -0.00355 D20 D21 D22 D23 D24 1 -0.01947 -0.04654 -0.07253 -0.09960 0.10552 D25 D26 D27 D28 D29 1 0.07845 0.10022 -0.09662 0.12406 -0.07278 D30 D31 D32 D33 D34 1 0.03444 0.00207 -0.01267 -0.02107 -0.01824 D35 D36 D37 D38 D39 1 0.03916 0.03075 0.03358 -0.00581 -0.01421 D40 D41 D42 1 -0.01139 -0.06776 -0.04392 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04222 0.20607 0.00007 -0.15044 2 R2 0.00186 0.01570 -0.00001 0.00149 3 R3 0.00170 -0.02279 -0.00002 0.00983 4 R4 -0.04743 -0.24258 0.00002 0.01457 5 R5 -0.00005 0.02997 0.00002 0.01524 6 R6 0.32695 0.53820 -0.00002 0.01896 7 R7 -0.00252 -0.00091 0.00007 0.02797 8 R8 -0.00295 0.00475 -0.00006 0.03049 9 R9 -0.03145 -0.18923 0.00002 0.03709 10 R10 -0.00275 -0.01986 -0.00001 0.04121 11 R11 -0.00272 -0.00355 0.00005 0.04677 12 R12 0.02584 0.23039 -0.00003 0.04724 13 R13 -0.00004 -0.02779 -0.00005 0.05062 14 R14 0.00158 -0.00013 0.00001 0.05968 15 R15 0.00199 0.00167 0.00004 0.06057 16 R16 -0.37021 -0.51817 0.00002 0.06423 17 A1 0.02215 -0.09871 0.00005 0.06841 18 A2 0.05375 -0.00934 -0.00001 0.07038 19 A3 -0.22877 0.04024 -0.00001 0.07565 20 A4 -0.03463 -0.02892 0.00003 0.07958 21 A5 0.00395 0.03932 0.00000 0.09526 22 A6 0.02246 0.00011 0.00000 0.11098 23 A7 -0.04631 -0.04887 0.00011 0.11942 24 A8 -0.00343 0.06370 0.00007 0.12637 25 A9 0.03172 -0.00108 -0.00003 0.13331 26 A10 -0.02386 -0.14758 0.00007 0.14952 27 A11 -0.01544 0.05748 -0.00001 0.16467 28 A12 0.01507 0.00740 0.00013 0.22001 29 A13 -0.08939 -0.12409 0.00006 0.28512 30 A14 0.07012 0.00956 0.00000 0.32202 31 A15 -0.11649 -0.04706 0.00004 0.32812 32 A16 -0.10524 0.04666 -0.00004 0.34953 33 A17 -0.10703 0.01542 -0.00003 0.38103 34 A18 0.29297 0.02149 -0.00001 0.38152 35 A19 0.01279 0.01503 -0.00002 0.38626 36 A20 -0.01007 -0.01107 0.00000 0.38691 37 A21 0.03309 0.00477 -0.00008 0.39062 38 A22 -0.00761 -0.03521 0.00000 0.40076 39 A23 -0.01220 -0.02653 -0.00003 0.40267 40 A24 -0.01786 -0.02990 -0.00010 0.42754 41 A25 0.12286 0.10462 -0.00010 0.44737 42 A26 0.09634 0.03587 -0.00009 0.49409 43 A27 0.06258 -0.00273 0.000001000.00000 44 A28 0.00253 0.05921 0.000001000.00000 45 A29 0.03616 0.12144 0.000001000.00000 46 A30 0.03584 -0.00009 0.000001000.00000 47 D1 0.21502 0.10558 0.000001000.00000 48 D2 0.23468 0.07321 0.000001000.00000 49 D3 -0.16744 -0.02168 0.000001000.00000 50 D4 -0.14779 -0.05405 0.000001000.00000 51 D5 0.08551 0.04821 0.000001000.00000 52 D6 0.02838 -0.13533 0.000001000.00000 53 D7 0.12223 0.01150 0.000001000.00000 54 D8 0.06208 0.08855 0.000001000.00000 55 D9 0.00495 -0.09499 0.000001000.00000 56 D10 0.09880 0.05184 0.000001000.00000 57 D11 -0.00456 0.01114 0.000001000.00000 58 D12 0.11773 0.00534 0.000001000.00000 59 D13 -0.16467 -0.00710 0.000001000.00000 60 D14 0.01365 -0.00434 0.000001000.00000 61 D15 0.13593 -0.01014 0.000001000.00000 62 D16 -0.14646 -0.02258 0.000001000.00000 63 D17 0.00546 0.01468 0.000001000.00000 64 D18 0.12775 0.00889 0.000001000.00000 65 D19 -0.15465 -0.00355 0.000001000.00000 66 D20 0.04253 -0.01947 0.000001000.00000 67 D21 -0.07214 -0.04654 0.000001000.00000 68 D22 0.01674 -0.07253 0.000001000.00000 69 D23 -0.09794 -0.09960 0.000001000.00000 70 D24 0.26987 0.10552 0.000001000.00000 71 D25 0.15520 0.07845 0.000001000.00000 72 D26 -0.04872 0.10022 0.000001000.00000 73 D27 -0.13128 -0.09662 0.000001000.00000 74 D28 0.05715 0.12406 0.000001000.00000 75 D29 -0.02540 -0.07278 0.000001000.00000 76 D30 -0.00196 0.03444 0.000001000.00000 77 D31 0.01769 0.00207 0.000001000.00000 78 D32 0.00523 -0.01267 0.000001000.00000 79 D33 0.00226 -0.02107 0.000001000.00000 80 D34 0.00794 -0.01824 0.000001000.00000 81 D35 -0.10916 0.03916 0.000001000.00000 82 D36 -0.11214 0.03075 0.000001000.00000 83 D37 -0.10646 0.03358 0.000001000.00000 84 D38 0.09971 -0.00581 0.000001000.00000 85 D39 0.09674 -0.01421 0.000001000.00000 86 D40 0.10242 -0.01139 0.000001000.00000 87 D41 -0.09069 -0.06776 0.000001000.00000 88 D42 0.01519 -0.04392 0.000001000.00000 RFO step: Lambda0=3.539423661D-08 Lambda=-1.17067742D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127220 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61102 -0.00010 0.00000 -0.00050 -0.00050 2.61052 R2 2.02953 -0.00003 0.00000 -0.00006 -0.00006 2.02947 R3 2.02995 0.00003 0.00000 0.00006 0.00006 2.03001 R4 2.61011 0.00007 0.00000 0.00049 0.00049 2.61060 R5 2.03396 0.00002 0.00000 0.00010 0.00010 2.03405 R6 4.04279 0.00014 0.00000 0.00077 0.00077 4.04356 R7 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R8 2.02941 0.00001 0.00000 0.00005 0.00005 2.02946 R9 2.61076 -0.00013 0.00000 -0.00026 -0.00026 2.61049 R10 2.02949 0.00000 0.00000 -0.00002 -0.00002 2.02947 R11 2.02996 0.00002 0.00000 0.00007 0.00007 2.03004 R12 2.61080 -0.00002 0.00000 -0.00012 -0.00012 2.61068 R13 2.03421 -0.00008 0.00000 -0.00015 -0.00015 2.03406 R14 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03004 R15 2.02950 -0.00001 0.00000 -0.00004 -0.00004 2.02946 R16 4.04224 0.00001 0.00000 0.00127 0.00127 4.04351 A1 2.08802 -0.00003 0.00000 -0.00006 -0.00006 2.08795 A2 2.07459 0.00000 0.00000 0.00007 0.00007 2.07466 A3 2.00139 0.00001 0.00000 0.00010 0.00010 2.00149 A4 2.12356 0.00002 0.00000 -0.00012 -0.00012 2.12344 A5 2.04977 0.00003 0.00000 0.00043 0.00043 2.05019 A6 2.05049 -0.00007 0.00000 -0.00025 -0.00025 2.05024 A7 1.80414 -0.00001 0.00000 0.00007 0.00006 1.80420 A8 2.07441 -0.00001 0.00000 -0.00034 -0.00034 2.07407 A9 2.08875 -0.00003 0.00000 -0.00047 -0.00047 2.08828 A10 1.59572 -0.00001 0.00000 -0.00021 -0.00021 1.59551 A11 1.76280 0.00006 0.00000 0.00149 0.00149 1.76429 A12 2.00144 0.00002 0.00000 0.00014 0.00014 2.00158 A13 1.80497 -0.00003 0.00000 -0.00038 -0.00038 1.80460 A14 1.76449 0.00002 0.00000 -0.00001 -0.00001 1.76449 A15 1.59479 0.00000 0.00000 0.00010 0.00010 1.59489 A16 2.08771 0.00001 0.00000 0.00032 0.00032 2.08803 A17 2.07490 -0.00002 0.00000 -0.00036 -0.00036 2.07454 A18 2.00118 0.00002 0.00000 0.00018 0.00018 2.00136 A19 2.12326 0.00008 0.00000 0.00045 0.00045 2.12371 A20 2.05040 -0.00006 0.00000 -0.00044 -0.00044 2.04997 A21 2.05006 -0.00002 0.00000 -0.00001 -0.00001 2.05005 A22 2.07395 -0.00002 0.00000 0.00032 0.00032 2.07427 A23 2.08793 0.00004 0.00000 0.00018 0.00018 2.08810 A24 2.00154 0.00000 0.00000 -0.00004 -0.00004 2.00150 A25 1.80467 0.00001 0.00000 -0.00037 -0.00037 1.80430 A26 1.76443 0.00002 0.00000 -0.00014 -0.00014 1.76429 A27 1.59474 0.00001 0.00000 0.00035 0.00035 1.59509 A28 1.80458 0.00001 0.00000 -0.00006 -0.00006 1.80452 A29 1.59568 0.00001 0.00000 -0.00034 -0.00034 1.59534 A30 1.76476 -0.00006 0.00000 -0.00052 -0.00052 1.76424 D1 3.07125 -0.00001 0.00000 0.00090 0.00090 3.07215 D2 0.30224 0.00004 0.00000 0.00077 0.00077 0.30301 D3 -0.60205 -0.00005 0.00000 0.00115 0.00115 -0.60090 D4 2.91213 0.00000 0.00000 0.00102 0.00102 2.91315 D5 -1.13173 0.00003 0.00000 0.00036 0.00036 -1.13137 D6 0.59997 0.00001 0.00000 0.00003 0.00003 0.60000 D7 -3.07207 -0.00002 0.00000 -0.00131 -0.00131 -3.07338 D8 1.63714 0.00000 0.00000 0.00063 0.00063 1.63776 D9 -2.91435 -0.00002 0.00000 0.00030 0.00030 -2.91405 D10 -0.30321 -0.00005 0.00000 -0.00105 -0.00105 -0.30425 D11 0.00319 0.00000 0.00000 -0.00168 -0.00168 0.00151 D12 -2.16749 -0.00001 0.00000 -0.00188 -0.00188 -2.16937 D13 2.10041 -0.00003 0.00000 -0.00209 -0.00209 2.09832 D14 -2.09365 0.00001 0.00000 -0.00128 -0.00128 -2.09492 D15 2.01886 0.00001 0.00000 -0.00148 -0.00148 2.01738 D16 0.00357 -0.00002 0.00000 -0.00169 -0.00169 0.00188 D17 2.17397 -0.00001 0.00000 -0.00155 -0.00155 2.17242 D18 0.00329 -0.00002 0.00000 -0.00175 -0.00175 0.00154 D19 -2.01200 -0.00004 0.00000 -0.00196 -0.00196 -2.01396 D20 1.12822 -0.00002 0.00000 0.00099 0.00099 1.12921 D21 -1.64042 0.00000 0.00000 0.00100 0.00100 -1.63942 D22 3.07076 -0.00002 0.00000 0.00088 0.00088 3.07163 D23 0.30212 0.00000 0.00000 0.00088 0.00088 0.30301 D24 -0.60303 0.00001 0.00000 0.00122 0.00122 -0.60181 D25 2.91152 0.00003 0.00000 0.00123 0.00123 2.91274 D26 0.60060 0.00001 0.00000 0.00046 0.00046 0.60106 D27 -3.07385 0.00004 0.00000 0.00139 0.00139 -3.07246 D28 -2.91387 -0.00002 0.00000 0.00036 0.00036 -2.91351 D29 -0.30514 0.00001 0.00000 0.00130 0.00130 -0.30384 D30 1.12886 -0.00003 0.00000 0.00137 0.00137 1.13023 D31 -1.64015 0.00002 0.00000 0.00124 0.00124 -1.63891 D32 0.00317 -0.00004 0.00000 -0.00237 -0.00237 0.00081 D33 -2.09325 -0.00002 0.00000 -0.00259 -0.00259 -2.09584 D34 2.17404 -0.00001 0.00000 -0.00241 -0.00241 2.17163 D35 -2.16769 -0.00001 0.00000 -0.00209 -0.00209 -2.16978 D36 2.01907 0.00000 0.00000 -0.00231 -0.00231 2.01676 D37 0.00318 0.00001 0.00000 -0.00213 -0.00213 0.00104 D38 2.10001 -0.00003 0.00000 -0.00225 -0.00225 2.09776 D39 0.00359 -0.00002 0.00000 -0.00248 -0.00248 0.00111 D40 -2.01231 -0.00001 0.00000 -0.00230 -0.00230 -2.01461 D41 -1.13116 -0.00001 0.00000 0.00080 0.00080 -1.13036 D42 1.63755 -0.00004 0.00000 0.00070 0.00070 1.63825 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003376 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-5.677648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041176 -0.520278 0.168292 2 6 0 0.129789 0.347573 1.229401 3 6 0 1.227732 0.265409 2.063810 4 6 0 0.985387 -1.635999 3.014862 5 6 0 -0.183771 -2.123013 2.463327 6 6 0 -0.281751 -2.422439 1.118216 7 1 0 -0.937734 -0.468717 -0.420684 8 1 0 0.825619 -0.866209 -0.363666 9 1 0 -0.745098 0.847550 1.607790 10 1 0 2.172687 -0.032716 1.648843 11 1 0 1.297163 0.915216 2.916031 12 1 0 1.006403 -1.353200 4.050694 13 1 0 1.925358 -1.980014 2.624838 14 1 0 -1.099222 -1.939515 2.998929 15 1 0 0.579849 -2.814645 0.610441 16 1 0 -1.224220 -2.738475 0.711735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381429 0.000000 3 C 2.412554 1.381473 0.000000 4 C 3.225155 2.802583 2.139762 0.000000 5 C 2.802906 2.779332 2.802948 1.381414 0.000000 6 C 2.139732 2.802623 3.224471 2.412756 1.381514 7 H 1.073949 2.128078 3.376521 4.106569 3.409204 8 H 1.074235 2.120214 2.708301 3.468797 3.254276 9 H 2.106802 1.076375 2.106870 3.338030 3.141858 10 H 2.707571 2.119902 1.074252 2.417892 3.253555 11 H 3.376665 2.128309 1.073942 2.572095 3.410124 12 H 4.106608 3.408925 2.572273 1.073949 2.128112 13 H 3.468819 3.254070 2.417304 1.074249 2.120132 14 H 3.338593 3.142048 3.339289 2.106649 1.076378 15 H 2.417704 3.253504 3.466809 2.708303 2.120061 16 H 2.572027 3.409547 4.106518 3.376716 2.128239 6 7 8 9 10 6 C 0.000000 7 H 2.572072 0.000000 8 H 2.417456 1.808498 0.000000 9 H 3.338742 2.425773 3.048075 0.000000 10 H 3.466498 3.761351 2.561152 3.047955 0.000000 11 H 4.106709 4.247788 3.761946 2.426294 1.808558 12 H 3.376691 4.955320 4.444819 3.725430 2.978722 13 H 2.708687 4.444830 3.373595 4.020055 2.192192 14 H 2.106788 3.726000 4.020453 3.135028 4.020448 15 H 1.074251 2.978196 2.192188 4.020182 3.369650 16 H 1.073942 2.552694 2.977197 3.727204 4.442779 11 12 13 14 15 11 H 0.000000 12 H 2.552981 0.000000 13 H 2.976874 1.808436 0.000000 14 H 3.728139 2.425620 3.047895 0.000000 15 H 4.443214 3.762062 2.562187 3.047951 0.000000 16 H 4.956385 4.247742 3.762322 2.425947 1.808515 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 1.071060 -1.205517 0.177836 2 6 0 1.389490 0.001298 -0.414234 3 6 0 1.068849 1.207036 0.178936 4 6 0 -1.070912 1.205620 0.177799 5 6 0 -1.389841 -0.001273 -0.413808 6 6 0 -1.068671 -1.207135 0.178918 7 1 0 1.277997 -2.122605 -0.341291 8 1 0 1.097751 -1.280693 1.249104 9 1 0 1.567068 0.001910 -1.475860 10 1 0 1.094777 1.280456 1.250363 11 1 0 1.275020 2.125181 -0.338610 12 1 0 -1.277958 2.122662 -0.341367 13 1 0 -1.097415 1.281023 1.249070 14 1 0 -1.567957 -0.001866 -1.475347 15 1 0 -1.094437 -1.281161 1.250306 16 1 0 -1.274695 -2.125079 -0.339044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351645 3.7591182 2.3804578 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 228.8374572359 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) = -231.602802272 A.U. after 13 cycles Convg = 0.5733D-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 -0.000101262 -0.000023878 -0.000010937 2 6 0.000141287 0.000086579 -0.000053440 3 6 -0.000058502 0.000055320 -0.000014830 4 6 0.000066067 -0.000009189 0.000051283 5 6 -0.000020860 -0.000080664 -0.000045054 6 6 -0.000019859 -0.000040225 0.000068058 7 1 0.000000417 -0.000008791 0.000002477 8 1 0.000021159 0.000014934 0.000021923 9 1 0.000008195 -0.000036049 0.000013407 10 1 0.000003529 -0.000008213 0.000013112 11 1 -0.000022924 -0.000023816 0.000015430 12 1 -0.000011945 0.000007058 -0.000004276 13 1 -0.000009543 0.000002278 -0.000027188 14 1 0.000001647 0.000031835 -0.000028423 15 1 0.000007578 0.000016535 -0.000004070 16 1 -0.000004984 0.000016287 0.000002529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141287 RMS 0.000040449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056454 RMS 0.000016484 Search for a saddle point. Step number 56 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Eigenvalues --- -0.14758 0.00018 0.00888 0.01452 0.01519 Eigenvalues --- 0.01739 0.02919 0.03122 0.03729 0.04332 Eigenvalues --- 0.04688 0.04813 0.05161 0.05983 0.06089 Eigenvalues --- 0.06389 0.06882 0.07147 0.07540 0.08036 Eigenvalues --- 0.09476 0.11061 0.12005 0.12348 0.13290 Eigenvalues --- 0.14748 0.16453 0.21731 0.28531 0.32210 Eigenvalues --- 0.32804 0.34983 0.38110 0.38154 0.38629 Eigenvalues --- 0.38693 0.39094 0.40076 0.40296 0.42780 Eigenvalues --- 0.45066 0.493751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.20747 0.01602 -0.02326 -0.24436 0.02970 R6 R7 R8 R9 R10 1 0.53489 -0.00104 0.00454 -0.18668 -0.01979 R11 R12 R13 R14 R15 1 -0.00386 0.23064 -0.02711 0.00003 0.00197 R16 A1 A2 A3 A4 1 -0.51835 -0.09601 -0.01121 0.04049 -0.02992 A5 A6 A7 A8 A9 1 0.03867 0.00247 -0.04852 0.06583 0.00154 A10 A11 A12 A13 A14 1 -0.14998 0.05211 0.00647 -0.12340 0.00843 A15 A16 A17 A18 A19 1 -0.04691 0.04516 0.01735 0.02122 0.01251 A20 A21 A22 A23 A24 1 -0.01055 0.00540 -0.03534 -0.02867 -0.03009 A25 A26 A27 A28 A29 1 0.10392 0.03568 -0.00419 0.05968 0.12157 A30 D1 D2 D3 D4 1 0.00456 0.10703 0.07203 -0.01803 -0.05303 D5 D6 D7 D8 D9 1 0.04652 -0.13890 0.01501 0.08887 -0.09654 D10 D11 D12 D13 D14 1 0.05736 0.01189 0.00794 -0.00412 -0.00521 D15 D16 D17 D18 D19 1 -0.00916 -0.02122 0.01618 0.01222 0.00017 D20 D21 D22 D23 D24 1 -0.01978 -0.04288 -0.07451 -0.09761 0.10390 D25 D26 D27 D28 D29 1 0.08079 0.10073 -0.10166 0.12058 -0.08180 D30 D31 D32 D33 D34 1 0.03532 0.00032 -0.01158 -0.01991 -0.01739 D35 D36 D37 D38 D39 1 0.03769 0.02936 0.03188 -0.00718 -0.01552 D40 D41 D42 1 -0.01300 -0.06769 -0.04783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04221 0.20747 -0.00001 -0.14758 2 R2 0.00186 0.01602 -0.00002 0.00018 3 R3 0.00170 -0.02326 -0.00002 0.00888 4 R4 -0.04738 -0.24436 0.00001 0.01452 5 R5 -0.00005 0.02970 -0.00001 0.01519 6 R6 0.32699 0.53489 0.00002 0.01739 7 R7 -0.00252 -0.00104 0.00000 0.02919 8 R8 -0.00295 0.00454 0.00001 0.03122 9 R9 -0.03146 -0.18668 -0.00001 0.03729 10 R10 -0.00275 -0.01979 0.00003 0.04332 11 R11 -0.00272 -0.00386 0.00000 0.04688 12 R12 0.02586 0.23064 0.00000 0.04813 13 R13 -0.00005 -0.02711 0.00001 0.05161 14 R14 0.00158 0.00003 -0.00001 0.05983 15 R15 0.00199 0.00197 0.00000 0.06089 16 R16 -0.37019 -0.51835 -0.00002 0.06389 17 A1 0.02223 -0.09601 0.00000 0.06882 18 A2 0.05377 -0.01121 0.00003 0.07147 19 A3 -0.22878 0.04049 -0.00002 0.07540 20 A4 -0.03453 -0.02992 -0.00001 0.08036 21 A5 0.00391 0.03867 0.00000 0.09476 22 A6 0.02241 0.00247 0.00001 0.11061 23 A7 -0.04635 -0.04852 -0.00001 0.12005 24 A8 -0.00340 0.06583 0.00003 0.12348 25 A9 0.03173 0.00154 -0.00001 0.13290 26 A10 -0.02390 -0.14998 0.00006 0.14748 27 A11 -0.01535 0.05211 0.00002 0.16453 28 A12 0.01512 0.00647 0.00007 0.21731 29 A13 -0.08938 -0.12340 0.00001 0.28531 30 A14 0.07011 0.00843 -0.00001 0.32210 31 A15 -0.11656 -0.04691 0.00001 0.32804 32 A16 -0.10524 0.04516 0.00000 0.34983 33 A17 -0.10712 0.01735 0.00001 0.38110 34 A18 0.29298 0.02122 0.00000 0.38154 35 A19 0.01273 0.01251 0.00000 0.38629 36 A20 -0.01005 -0.01055 0.00000 0.38693 37 A21 0.03312 0.00540 0.00000 0.39094 38 A22 -0.00759 -0.03534 0.00001 0.40076 39 A23 -0.01218 -0.02867 0.00003 0.40296 40 A24 -0.01782 -0.03009 0.00003 0.42780 41 A25 0.12283 0.10392 0.00008 0.45066 42 A26 0.09636 0.03568 -0.00004 0.49375 43 A27 0.06262 -0.00419 0.000001000.00000 44 A28 0.00256 0.05968 0.000001000.00000 45 A29 0.03616 0.12157 0.000001000.00000 46 A30 0.03578 0.00456 0.000001000.00000 47 D1 0.21503 0.10703 0.000001000.00000 48 D2 0.23470 0.07203 0.000001000.00000 49 D3 -0.16740 -0.01803 0.000001000.00000 50 D4 -0.14773 -0.05303 0.000001000.00000 51 D5 0.08558 0.04652 0.000001000.00000 52 D6 0.02842 -0.13890 0.000001000.00000 53 D7 0.12217 0.01501 0.000001000.00000 54 D8 0.06215 0.08887 0.000001000.00000 55 D9 0.00499 -0.09654 0.000001000.00000 56 D10 0.09874 0.05736 0.000001000.00000 57 D11 -0.00457 0.01189 0.000001000.00000 58 D12 0.11770 0.00794 0.000001000.00000 59 D13 -0.16470 -0.00412 0.000001000.00000 60 D14 0.01359 -0.00521 0.000001000.00000 61 D15 0.13587 -0.00916 0.000001000.00000 62 D16 -0.14653 -0.02122 0.000001000.00000 63 D17 0.00540 0.01618 0.000001000.00000 64 D18 0.12767 0.01222 0.000001000.00000 65 D19 -0.15472 0.00017 0.000001000.00000 66 D20 0.04261 -0.01978 0.000001000.00000 67 D21 -0.07207 -0.04288 0.000001000.00000 68 D22 0.01683 -0.07451 0.000001000.00000 69 D23 -0.09784 -0.09761 0.000001000.00000 70 D24 0.26988 0.10390 0.000001000.00000 71 D25 0.15520 0.08079 0.000001000.00000 72 D26 -0.04871 0.10073 0.000001000.00000 73 D27 -0.13126 -0.10166 0.000001000.00000 74 D28 0.05719 0.12058 0.000001000.00000 75 D29 -0.02536 -0.08180 0.000001000.00000 76 D30 -0.00189 0.03532 0.000001000.00000 77 D31 0.01778 0.00032 0.000001000.00000 78 D32 0.00509 -0.01158 0.000001000.00000 79 D33 0.00210 -0.01991 0.000001000.00000 80 D34 0.00780 -0.01739 0.000001000.00000 81 D35 -0.10923 0.03769 0.000001000.00000 82 D36 -0.11222 0.02936 0.000001000.00000 83 D37 -0.10653 0.03188 0.000001000.00000 84 D38 0.09961 -0.00718 0.000001000.00000 85 D39 0.09662 -0.01552 0.000001000.00000 86 D40 0.10231 -0.01300 0.000001000.00000 87 D41 -0.09070 -0.06769 0.000001000.00000 88 D42 0.01520 -0.04783 0.000001000.00000 RFO step: Lambda0=9.227263398D-10 Lambda=-1.78568001D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01190936 RMS(Int)= 0.00005730 Iteration 2 RMS(Cart)= 0.00007518 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00002 0.00000 0.00083 0.00083 2.61136 R2 2.02947 0.00000 0.00000 0.00012 0.00012 2.02959 R3 2.03001 0.00000 0.00000 -0.00028 -0.00028 2.02973 R4 2.61060 -0.00004 0.00000 -0.00175 -0.00175 2.60885 R5 2.03405 -0.00002 0.00000 -0.00016 -0.00016 2.03389 R6 4.04356 0.00003 0.00000 -0.00189 -0.00189 4.04167 R7 2.03004 0.00000 0.00000 -0.00016 -0.00016 2.02988 R8 2.02946 0.00000 0.00000 -0.00008 -0.00008 2.02937 R9 2.61049 0.00005 0.00000 0.00089 0.00089 2.61139 R10 2.02947 0.00000 0.00000 -0.00006 -0.00006 2.02941 R11 2.03004 0.00000 0.00000 -0.00017 -0.00017 2.02987 R12 2.61068 -0.00006 0.00000 0.00082 0.00082 2.61150 R13 2.03406 -0.00001 0.00000 0.00043 0.00043 2.03449 R14 2.03004 0.00000 0.00000 -0.00010 -0.00010 2.02994 R15 2.02946 0.00000 0.00000 0.00024 0.00024 2.02970 R16 4.04351 0.00003 0.00000 -0.00095 -0.00095 4.04256 A1 2.08795 0.00001 0.00000 0.00340 0.00341 2.09136 A2 2.07466 -0.00003 0.00000 -0.00285 -0.00285 2.07182 A3 2.00149 0.00001 0.00000 0.00090 0.00089 2.00238 A4 2.12344 0.00003 0.00000 -0.00042 -0.00045 2.12300 A5 2.05019 -0.00002 0.00000 -0.00051 -0.00049 2.04970 A6 2.05024 -0.00002 0.00000 0.00088 0.00090 2.05114 A7 1.80420 0.00000 0.00000 0.00138 0.00132 1.80553 A8 2.07407 0.00001 0.00000 0.00294 0.00294 2.07701 A9 2.08828 0.00000 0.00000 -0.00025 -0.00024 2.08804 A10 1.59551 -0.00002 0.00000 -0.00402 -0.00401 1.59150 A11 1.76429 -0.00001 0.00000 -0.00104 -0.00101 1.76328 A12 2.00158 0.00000 0.00000 -0.00089 -0.00091 2.00067 A13 1.80460 0.00000 0.00000 -0.00027 -0.00033 1.80427 A14 1.76449 -0.00001 0.00000 -0.00279 -0.00276 1.76172 A15 1.59489 0.00000 0.00000 0.00361 0.00362 1.59851 A16 2.08803 0.00000 0.00000 0.00077 0.00078 2.08881 A17 2.07454 0.00000 0.00000 -0.00058 -0.00057 2.07396 A18 2.00136 0.00001 0.00000 -0.00044 -0.00044 2.00092 A19 2.12371 0.00002 0.00000 -0.00064 -0.00067 2.12304 A20 2.04997 -0.00001 0.00000 0.00104 0.00105 2.05102 A21 2.05005 -0.00002 0.00000 -0.00005 -0.00003 2.05001 A22 2.07427 0.00000 0.00000 0.00193 0.00194 2.07621 A23 2.08810 0.00000 0.00000 -0.00372 -0.00372 2.08438 A24 2.00150 0.00001 0.00000 0.00014 0.00013 2.00164 A25 1.80430 0.00001 0.00000 -0.00086 -0.00092 1.80338 A26 1.76429 -0.00001 0.00000 -0.00253 -0.00250 1.76179 A27 1.59509 0.00000 0.00000 0.00030 0.00031 1.59540 A28 1.80452 0.00000 0.00000 0.00136 0.00130 1.80582 A29 1.59534 -0.00001 0.00000 -0.00273 -0.00271 1.59263 A30 1.76424 0.00000 0.00000 0.00478 0.00482 1.76906 D1 3.07215 -0.00002 0.00000 0.00698 0.00696 3.07911 D2 0.30301 0.00002 0.00000 0.00691 0.00690 0.30991 D3 -0.60090 -0.00002 0.00000 0.01021 0.01021 -0.59068 D4 2.91315 0.00002 0.00000 0.01014 0.01016 2.92331 D5 -1.13137 0.00003 0.00000 0.00854 0.00856 -1.12281 D6 0.60000 0.00002 0.00000 0.00556 0.00556 0.60556 D7 -3.07338 0.00004 0.00000 0.00898 0.00900 -3.06438 D8 1.63776 0.00000 0.00000 0.00833 0.00834 1.64610 D9 -2.91405 -0.00002 0.00000 0.00535 0.00533 -2.90872 D10 -0.30425 0.00001 0.00000 0.00877 0.00878 -0.29548 D11 0.00151 -0.00001 0.00000 -0.01815 -0.01815 -0.01664 D12 -2.16937 0.00000 0.00000 -0.01770 -0.01771 -2.18708 D13 2.09832 -0.00001 0.00000 -0.01775 -0.01775 2.08057 D14 -2.09492 -0.00001 0.00000 -0.02027 -0.02027 -2.11520 D15 2.01738 0.00000 0.00000 -0.01983 -0.01983 1.99755 D16 0.00188 -0.00001 0.00000 -0.01987 -0.01987 -0.01799 D17 2.17242 -0.00001 0.00000 -0.01831 -0.01831 2.15411 D18 0.00154 0.00000 0.00000 -0.01787 -0.01787 -0.01633 D19 -2.01396 -0.00001 0.00000 -0.01791 -0.01791 -2.03187 D20 1.12921 0.00000 0.00000 0.00764 0.00762 1.13683 D21 -1.63942 0.00002 0.00000 0.00657 0.00657 -1.63285 D22 3.07163 -0.00001 0.00000 0.00434 0.00432 3.07595 D23 0.30301 0.00001 0.00000 0.00327 0.00326 0.30627 D24 -0.60181 0.00000 0.00000 0.00371 0.00370 -0.59811 D25 2.91274 0.00002 0.00000 0.00264 0.00265 2.91539 D26 0.60106 0.00000 0.00000 0.00853 0.00853 0.60959 D27 -3.07246 0.00002 0.00000 0.00518 0.00520 -3.06725 D28 -2.91351 -0.00002 0.00000 0.00982 0.00980 -2.90371 D29 -0.30384 0.00000 0.00000 0.00647 0.00648 -0.29736 D30 1.13023 -0.00002 0.00000 0.00911 0.00910 1.13932 D31 -1.63891 0.00001 0.00000 0.00904 0.00904 -1.62987 D32 0.00081 0.00001 0.00000 -0.01870 -0.01870 -0.01789 D33 -2.09584 0.00001 0.00000 -0.02015 -0.02015 -2.11598 D34 2.17163 0.00001 0.00000 -0.02024 -0.02024 2.15139 D35 -2.16978 0.00000 0.00000 -0.02104 -0.02104 -2.19082 D36 2.01676 0.00000 0.00000 -0.02249 -0.02249 1.99427 D37 0.00104 0.00000 0.00000 -0.02258 -0.02258 -0.02153 D38 2.09776 -0.00001 0.00000 -0.02172 -0.02172 2.07603 D39 0.00111 -0.00001 0.00000 -0.02317 -0.02317 -0.02206 D40 -2.01461 -0.00001 0.00000 -0.02326 -0.02326 -2.03787 D41 -1.13036 0.00001 0.00000 0.01032 0.01034 -1.12002 D42 1.63825 -0.00001 0.00000 0.01161 0.01161 1.64986 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.033104 0.001800 NO RMS Displacement 0.011908 0.001200 NO Predicted change in Energy=-8.928578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032851 -0.522694 0.166632 2 6 0 0.128707 0.347506 1.227865 3 6 0 1.221440 0.270048 2.068007 4 6 0 0.992053 -1.637378 3.007906 5 6 0 -0.182599 -2.122142 2.464945 6 6 0 -0.290667 -2.420356 1.119894 7 1 0 -0.922005 -0.473669 -0.433789 8 1 0 0.840636 -0.871970 -0.351725 9 1 0 -0.750440 0.844575 1.599921 10 1 0 2.172086 -0.020071 1.660648 11 1 0 1.279646 0.915390 2.924397 12 1 0 1.023482 -1.358833 4.044595 13 1 0 1.927971 -1.980501 2.607729 14 1 0 -1.094205 -1.938755 3.007553 15 1 0 0.563165 -2.821051 0.605774 16 1 0 -1.239403 -2.729572 0.722507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381870 0.000000 3 C 2.411828 1.380545 0.000000 4 C 3.219594 2.802441 2.138762 0.000000 5 C 2.804087 2.779647 2.802045 1.381885 0.000000 6 C 2.139229 2.801534 3.228569 2.413092 1.381945 7 H 1.074013 2.130591 3.377344 4.106470 3.415676 8 H 1.074089 2.118743 2.702651 3.449043 3.247087 9 H 2.106816 1.076291 2.106537 3.343470 3.141992 10 H 2.710435 2.120804 1.074168 2.413144 3.257320 11 H 3.375796 2.127292 1.073898 2.570274 3.402330 12 H 4.105310 3.412651 2.568918 1.073918 2.128982 13 H 3.453836 3.249769 2.419805 1.074160 2.120131 14 H 3.347019 3.144803 3.335231 2.107913 1.076606 15 H 2.414649 3.258145 3.482290 2.712059 2.121593 16 H 2.575864 3.405219 4.106560 3.375697 2.126475 6 7 8 9 10 6 C 0.000000 7 H 2.569457 0.000000 8 H 2.417232 1.808946 0.000000 9 H 3.331905 2.429645 3.047454 0.000000 10 H 3.481226 3.763750 2.558932 3.048353 0.000000 11 H 4.104792 4.249019 3.757707 2.424974 1.807926 12 H 3.377528 4.962294 4.426974 3.738748 2.965600 13 H 2.707302 4.432126 3.342082 4.021271 2.190854 14 H 2.107337 3.744190 4.020745 3.137917 4.020467 15 H 1.074201 2.965911 2.189226 4.018794 3.398069 16 H 1.074072 2.554772 2.988515 3.712609 4.456429 11 12 13 14 15 11 H 0.000000 12 H 2.548050 0.000000 13 H 2.984425 1.808081 0.000000 14 H 3.713250 2.428243 3.048795 0.000000 15 H 4.455373 3.765032 2.564575 3.048585 0.000000 16 H 4.947694 4.246862 3.761307 2.422377 1.808659 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 -1.056233 1.215309 0.186465 2 6 0 -1.389364 0.016427 -0.414593 3 6 0 -1.083737 -1.196306 0.170024 4 6 0 1.054873 -1.215538 0.186776 5 6 0 1.390083 -0.016893 -0.413633 6 6 0 1.082860 1.197336 0.170349 7 1 0 -1.256173 2.140769 -0.320538 8 1 0 -1.074057 1.277397 1.258610 9 1 0 -1.566483 0.026198 -1.476165 10 1 0 -1.115124 -1.281141 1.240377 11 1 0 -1.293251 -2.107927 -0.357526 12 1 0 1.254364 -2.139600 -0.322746 13 1 0 1.075653 -1.281558 1.258704 14 1 0 1.571004 -0.025679 -1.474892 15 1 0 1.115089 1.282650 1.240672 16 1 0 1.298088 2.106885 -0.358827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355294 3.7601173 2.3810739 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 228.8510042814 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) = -231.602785547 A.U. after 13 cycles Convg = 0.8921D-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 -0.000025937 0.000044143 0.000488946 2 6 -0.000689406 -0.000130287 -0.001118107 3 6 0.000725423 -0.000229059 0.000808438 4 6 -0.000774118 -0.000410658 0.000256073 5 6 0.000650736 0.000008152 0.000008288 6 6 -0.000256871 -0.000075565 0.000299575 7 1 0.000035936 0.000130155 0.000191049 8 1 0.000025847 0.000081737 -0.000313995 9 1 -0.000002864 0.000035970 0.000056254 10 1 -0.000079586 0.000063138 -0.000235711 11 1 0.000019336 0.000196990 -0.000089915 12 1 -0.000088785 -0.000004233 0.000038974 13 1 0.000051832 0.000049320 -0.000142019 14 1 0.000230369 0.000165304 -0.000097583 15 1 0.000049758 0.000051663 0.000100671 16 1 0.000128331 0.000023229 -0.000250938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118107 RMS 0.000327015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000803126 RMS 0.000154295 Search for a saddle point. Step number 57 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Eigenvalues --- -0.14523 0.00257 0.00906 0.01402 0.01493 Eigenvalues --- 0.01806 0.02946 0.03179 0.03796 0.04188 Eigenvalues --- 0.04672 0.04826 0.05198 0.05993 0.06139 Eigenvalues --- 0.06417 0.06889 0.07140 0.07537 0.08001 Eigenvalues --- 0.09458 0.11043 0.11921 0.12264 0.13302 Eigenvalues --- 0.14751 0.16487 0.21579 0.28569 0.32211 Eigenvalues --- 0.32811 0.35009 0.38115 0.38154 0.38630 Eigenvalues --- 0.38695 0.39133 0.40076 0.40336 0.42899 Eigenvalues --- 0.45332 0.494311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.20852 0.01587 -0.02364 -0.24544 0.02928 R6 R7 R8 R9 R10 1 0.53303 -0.00110 0.00433 -0.18331 -0.01979 R11 R12 R13 R14 R15 1 -0.00429 0.22792 -0.02706 0.00019 0.00202 R16 A1 A2 A3 A4 1 -0.51987 -0.09551 -0.01303 0.04174 -0.02839 A5 A6 A7 A8 A9 1 0.03680 0.00142 -0.04795 0.06681 0.00223 A10 A11 A12 A13 A14 1 -0.15184 0.05010 0.00597 -0.12338 0.00842 A15 A16 A17 A18 A19 1 -0.04873 0.04303 0.01831 0.02355 0.01226 A20 A21 A22 A23 A24 1 -0.01126 0.00509 -0.03491 -0.02893 -0.03088 A25 A26 A27 A28 A29 1 0.10431 0.03425 -0.00227 0.05969 0.12079 A30 D1 D2 D3 D4 1 0.00515 0.10554 0.07506 -0.02027 -0.05075 D5 D6 D7 D8 D9 1 0.04716 -0.14022 0.01742 0.08486 -0.10253 D10 D11 D12 D13 D14 1 0.05511 0.01395 0.01195 -0.00217 -0.00392 D15 D16 D17 D18 D19 1 -0.00592 -0.02003 0.01843 0.01643 0.00232 D20 D21 D22 D23 D24 1 -0.02136 -0.04061 -0.07714 -0.09639 0.10418 D25 D26 D27 D28 D29 1 0.08493 0.10090 -0.10137 0.11683 -0.08544 D30 D31 D32 D33 D34 1 0.03459 0.00411 -0.01102 -0.01950 -0.01655 D35 D36 D37 D38 D39 1 0.03837 0.02989 0.03284 -0.00802 -0.01650 D40 D41 D42 1 -0.01355 -0.06700 -0.05108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04245 0.20852 -0.00007 -0.14523 2 R2 0.00187 0.01587 0.00022 0.00257 3 R3 0.00169 -0.02364 0.00010 0.00906 4 R4 -0.04703 -0.24544 -0.00003 0.01402 5 R5 -0.00006 0.02928 0.00002 0.01493 6 R6 0.32677 0.53303 0.00005 0.01806 7 R7 -0.00252 -0.00110 0.00016 0.02946 8 R8 -0.00295 0.00433 -0.00014 0.03179 9 R9 -0.03154 -0.18331 0.00025 0.03796 10 R10 -0.00275 -0.01979 -0.00019 0.04188 11 R11 -0.00272 -0.00429 0.00009 0.04672 12 R12 0.02592 0.22792 -0.00001 0.04826 13 R13 -0.00003 -0.02706 -0.00032 0.05198 14 R14 0.00157 0.00019 0.00000 0.05993 15 R15 0.00200 0.00202 0.00014 0.06139 16 R16 -0.37016 -0.51987 0.00018 0.06417 17 A1 0.02285 -0.09551 0.00018 0.06889 18 A2 0.05382 -0.01303 -0.00017 0.07140 19 A3 -0.22873 0.04174 0.00008 0.07537 20 A4 -0.03358 -0.02839 0.00011 0.08001 21 A5 0.00339 0.03680 -0.00002 0.09458 22 A6 0.02204 0.00142 0.00001 0.11043 23 A7 -0.04647 -0.04795 -0.00039 0.11921 24 A8 -0.00315 0.06681 -0.00004 0.12264 25 A9 0.03143 0.00223 -0.00001 0.13302 26 A10 -0.02399 -0.15184 -0.00002 0.14751 27 A11 -0.01519 0.05010 -0.00009 0.16487 28 A12 0.01492 0.00597 0.00030 0.21579 29 A13 -0.08926 -0.12338 0.00042 0.28569 30 A14 0.07014 0.00842 -0.00003 0.32211 31 A15 -0.11641 -0.04873 0.00013 0.32811 32 A16 -0.10513 0.04303 -0.00004 0.35009 33 A17 -0.10692 0.01831 -0.00011 0.38115 34 A18 0.29253 0.02355 -0.00006 0.38154 35 A19 0.01205 0.01226 -0.00007 0.38630 36 A20 -0.00961 -0.01126 -0.00003 0.38695 37 A21 0.03328 0.00509 -0.00032 0.39133 38 A22 -0.00753 -0.03491 -0.00002 0.40076 39 A23 -0.01252 -0.02893 -0.00022 0.40336 40 A24 -0.01790 -0.03088 -0.00061 0.42899 41 A25 0.12248 0.10431 -0.00080 0.45332 42 A26 0.09621 0.03425 -0.00005 0.49431 43 A27 0.06335 -0.00227 0.000001000.00000 44 A28 0.00283 0.05969 0.000001000.00000 45 A29 0.03610 0.12079 0.000001000.00000 46 A30 0.03582 0.00515 0.000001000.00000 47 D1 0.21590 0.10554 0.000001000.00000 48 D2 0.23544 0.07506 0.000001000.00000 49 D3 -0.16684 -0.02027 0.000001000.00000 50 D4 -0.14730 -0.05075 0.000001000.00000 51 D5 0.08597 0.04716 0.000001000.00000 52 D6 0.02853 -0.14022 0.000001000.00000 53 D7 0.12256 0.01742 0.000001000.00000 54 D8 0.06261 0.08486 0.000001000.00000 55 D9 0.00517 -0.10253 0.000001000.00000 56 D10 0.09920 0.05511 0.000001000.00000 57 D11 -0.00474 0.01395 0.000001000.00000 58 D12 0.11703 0.01195 0.000001000.00000 59 D13 -0.16523 -0.00217 0.000001000.00000 60 D14 0.01306 -0.00392 0.000001000.00000 61 D15 0.13483 -0.00592 0.000001000.00000 62 D16 -0.14743 -0.02003 0.000001000.00000 63 D17 0.00493 0.01843 0.000001000.00000 64 D18 0.12670 0.01643 0.000001000.00000 65 D19 -0.15556 0.00232 0.000001000.00000 66 D20 0.04277 -0.02136 0.000001000.00000 67 D21 -0.07203 -0.04061 0.000001000.00000 68 D22 0.01746 -0.07714 0.000001000.00000 69 D23 -0.09734 -0.09639 0.000001000.00000 70 D24 0.27000 0.10418 0.000001000.00000 71 D25 0.15520 0.08493 0.000001000.00000 72 D26 -0.04845 0.10090 0.000001000.00000 73 D27 -0.13115 -0.10137 0.000001000.00000 74 D28 0.05759 0.11683 0.000001000.00000 75 D29 -0.02511 -0.08544 0.000001000.00000 76 D30 -0.00145 0.03459 0.000001000.00000 77 D31 0.01809 0.00411 0.000001000.00000 78 D32 0.00422 -0.01102 0.000001000.00000 79 D33 0.00114 -0.01950 0.000001000.00000 80 D34 0.00681 -0.01655 0.000001000.00000 81 D35 -0.11007 0.03837 0.000001000.00000 82 D36 -0.11315 0.02989 0.000001000.00000 83 D37 -0.10748 0.03284 0.000001000.00000 84 D38 0.09868 -0.00802 0.000001000.00000 85 D39 0.09559 -0.01650 0.000001000.00000 86 D40 0.10127 -0.01355 0.000001000.00000 87 D41 -0.09061 -0.06700 0.000001000.00000 88 D42 0.01544 -0.05108 0.000001000.00000 RFO step: Lambda0=3.819301807D-08 Lambda=-3.34899603D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01098536 RMS(Int)= 0.00004929 Iteration 2 RMS(Cart)= 0.00006427 RMS(Int)= 0.00001444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 -0.00051 0.00000 -0.00083 -0.00083 2.61053 R2 2.02959 -0.00013 0.00000 -0.00014 -0.00014 2.02945 R3 2.02973 0.00015 0.00000 0.00029 0.00029 2.03002 R4 2.60885 0.00080 0.00000 0.00173 0.00173 2.61059 R5 2.03389 0.00004 0.00000 0.00016 0.00016 2.03405 R6 4.04167 0.00024 0.00000 0.00213 0.00213 4.04380 R7 2.02988 0.00000 0.00000 0.00014 0.00014 2.03002 R8 2.02937 0.00005 0.00000 0.00008 0.00008 2.02945 R9 2.61139 -0.00063 0.00000 -0.00080 -0.00081 2.61058 R10 2.02941 0.00003 0.00000 0.00006 0.00006 2.02947 R11 2.02987 0.00008 0.00000 0.00016 0.00016 2.03003 R12 2.61150 -0.00006 0.00000 -0.00088 -0.00088 2.61062 R13 2.03449 -0.00022 0.00000 -0.00046 -0.00046 2.03404 R14 2.02994 -0.00003 0.00000 0.00010 0.00010 2.03004 R15 2.02970 -0.00003 0.00000 -0.00025 -0.00025 2.02945 R16 4.04256 0.00003 0.00000 0.00086 0.00086 4.04342 A1 2.09136 -0.00014 0.00000 -0.00328 -0.00327 2.08809 A2 2.07182 0.00008 0.00000 0.00274 0.00274 2.07456 A3 2.00238 -0.00002 0.00000 -0.00093 -0.00093 2.00145 A4 2.12300 0.00003 0.00000 0.00075 0.00072 2.12371 A5 2.04970 0.00006 0.00000 0.00030 0.00031 2.05001 A6 2.05114 -0.00011 0.00000 -0.00112 -0.00111 2.05003 A7 1.80553 -0.00013 0.00000 -0.00123 -0.00128 1.80425 A8 2.07701 -0.00010 0.00000 -0.00254 -0.00253 2.07448 A9 2.08804 -0.00004 0.00000 0.00002 0.00002 2.08806 A10 1.59150 0.00017 0.00000 0.00363 0.00364 1.59514 A11 1.76328 0.00016 0.00000 0.00093 0.00095 1.76423 A12 2.00067 0.00005 0.00000 0.00093 0.00092 2.00159 A13 1.80427 -0.00001 0.00000 0.00029 0.00024 1.80451 A14 1.76172 0.00005 0.00000 0.00250 0.00253 1.76425 A15 1.59851 -0.00009 0.00000 -0.00343 -0.00342 1.59510 A16 2.08881 0.00001 0.00000 -0.00062 -0.00062 2.08819 A17 2.07396 -0.00005 0.00000 0.00034 0.00034 2.07431 A18 2.00092 0.00006 0.00000 0.00057 0.00057 2.00149 A19 2.12304 0.00024 0.00000 0.00060 0.00057 2.12361 A20 2.05102 -0.00020 0.00000 -0.00109 -0.00108 2.04994 A21 2.05001 -0.00004 0.00000 0.00004 0.00005 2.05007 A22 2.07621 -0.00010 0.00000 -0.00194 -0.00194 2.07427 A23 2.08438 0.00018 0.00000 0.00375 0.00375 2.08813 A24 2.00164 -0.00004 0.00000 -0.00011 -0.00011 2.00153 A25 1.80338 -0.00002 0.00000 0.00099 0.00094 1.80432 A26 1.76179 0.00010 0.00000 0.00222 0.00225 1.76404 A27 1.59540 0.00008 0.00000 -0.00008 -0.00007 1.59533 A28 1.80582 0.00003 0.00000 -0.00117 -0.00123 1.80459 A29 1.59263 0.00008 0.00000 0.00251 0.00252 1.59515 A30 1.76906 -0.00020 0.00000 -0.00485 -0.00482 1.76424 D1 3.07911 -0.00004 0.00000 -0.00678 -0.00680 3.07231 D2 0.30991 0.00002 0.00000 -0.00631 -0.00631 0.30360 D3 -0.59068 -0.00020 0.00000 -0.01008 -0.01008 -0.60076 D4 2.92331 -0.00014 0.00000 -0.00961 -0.00960 2.91371 D5 -1.12281 -0.00002 0.00000 -0.00750 -0.00749 -1.13029 D6 0.60556 0.00007 0.00000 -0.00476 -0.00476 0.60080 D7 -3.06438 -0.00011 0.00000 -0.00780 -0.00778 -3.07216 D8 1.64610 -0.00005 0.00000 -0.00769 -0.00768 1.63842 D9 -2.90872 0.00004 0.00000 -0.00494 -0.00495 -2.91367 D10 -0.29548 -0.00013 0.00000 -0.00798 -0.00798 -0.30346 D11 -0.01664 0.00006 0.00000 0.01640 0.01639 -0.00024 D12 -2.18708 0.00003 0.00000 0.01592 0.01591 -2.17116 D13 2.08057 -0.00002 0.00000 0.01580 0.01580 2.09637 D14 -2.11520 0.00014 0.00000 0.01819 0.01819 -2.09700 D15 1.99755 0.00011 0.00000 0.01771 0.01771 2.01526 D16 -0.01799 0.00006 0.00000 0.01759 0.01760 -0.00039 D17 2.15411 0.00003 0.00000 0.01631 0.01631 2.17042 D18 -0.01633 0.00000 0.00000 0.01583 0.01583 -0.00050 D19 -2.03187 -0.00005 0.00000 0.01572 0.01572 -2.01615 D20 1.13683 -0.00007 0.00000 -0.00670 -0.00672 1.13011 D21 -1.63285 -0.00005 0.00000 -0.00533 -0.00533 -1.63818 D22 3.07595 -0.00001 0.00000 -0.00368 -0.00370 3.07225 D23 0.30627 0.00001 0.00000 -0.00230 -0.00231 0.30396 D24 -0.59811 0.00005 0.00000 -0.00291 -0.00291 -0.60102 D25 2.91539 0.00008 0.00000 -0.00154 -0.00153 2.91387 D26 0.60959 -0.00003 0.00000 -0.00821 -0.00821 0.60138 D27 -3.06725 0.00004 0.00000 -0.00479 -0.00477 -3.07202 D28 -2.90371 -0.00008 0.00000 -0.00981 -0.00983 -2.91354 D29 -0.29736 -0.00001 0.00000 -0.00640 -0.00639 -0.30375 D30 1.13932 -0.00008 0.00000 -0.00869 -0.00870 1.13062 D31 -1.62987 -0.00003 0.00000 -0.00822 -0.00822 -1.63809 D32 -0.01789 -0.00010 0.00000 0.01752 0.01752 -0.00037 D33 -2.11598 -0.00002 0.00000 0.01901 0.01901 -2.09697 D34 2.15139 0.00002 0.00000 0.01911 0.01912 2.17051 D35 -2.19082 0.00002 0.00000 0.01981 0.01980 -2.17101 D36 1.99427 0.00009 0.00000 0.02129 0.02129 2.01557 D37 -0.02153 0.00014 0.00000 0.02140 0.02140 -0.00013 D38 2.07603 0.00000 0.00000 0.02051 0.02051 2.09654 D39 -0.02206 0.00008 0.00000 0.02200 0.02200 -0.00006 D40 -2.03787 0.00013 0.00000 0.02211 0.02211 -2.01576 D41 -1.12002 -0.00011 0.00000 -0.00985 -0.00984 -1.12986 D42 1.64986 -0.00016 0.00000 -0.01146 -0.01146 1.63841 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.029713 0.001800 NO RMS Displacement 0.010987 0.001200 NO Predicted change in Energy=-1.686265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040618 -0.520607 0.168158 2 6 0 0.129877 0.347524 1.229118 3 6 0 1.227313 0.265868 2.064226 4 6 0 0.985938 -1.636269 3.014345 5 6 0 -0.183734 -2.122923 2.463467 6 6 0 -0.282421 -2.422376 1.118449 7 1 0 -0.936789 -0.469216 -0.421400 8 1 0 0.826495 -0.866715 -0.363180 9 1 0 -0.745353 0.847197 1.607111 10 1 0 2.172911 -0.031508 1.650212 11 1 0 1.295369 0.915346 2.916806 12 1 0 1.007941 -1.353888 4.050274 13 1 0 1.925451 -1.980238 2.623186 14 1 0 -1.098837 -1.938765 2.999410 15 1 0 0.578731 -2.815179 0.610373 16 1 0 -1.225260 -2.737725 0.712305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412729 1.381463 0.000000 4 C 3.224794 2.802732 2.139887 0.000000 5 C 2.802916 2.779402 2.802993 1.381459 0.000000 6 C 2.139684 2.802602 3.224972 2.412699 1.381479 7 H 1.073938 2.128156 3.376688 4.106487 3.409442 8 H 1.074242 2.120157 2.708450 3.467753 3.254006 9 H 2.106686 1.076373 2.106730 3.338455 3.141715 10 H 2.708396 2.120136 1.074242 2.417648 3.254101 11 H 3.376668 2.128165 1.073940 2.572159 3.409448 12 H 4.106659 3.409504 2.572182 1.073952 2.128253 13 H 3.467435 3.253611 2.417607 1.074246 2.120030 14 H 3.338710 3.141781 3.338556 2.106659 1.076365 15 H 2.417480 3.253768 3.468026 2.708270 2.120030 16 H 2.571981 3.409142 4.106626 3.376682 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.571802 0.000000 8 H 2.417643 1.808470 0.000000 9 H 3.338144 2.425788 3.047991 0.000000 10 H 3.468094 3.762100 2.562061 3.047991 0.000000 11 H 4.106568 4.247724 3.762167 2.425797 1.808556 12 H 3.376729 4.955853 4.443966 3.726642 2.977607 13 H 2.708213 4.443546 3.371353 4.019949 2.192136 14 H 2.106758 3.726631 4.020349 3.134491 4.020237 15 H 1.074252 2.977398 2.192192 4.019911 3.372166 16 H 1.073938 2.552379 2.977758 3.725944 4.444192 11 12 13 14 15 11 H 0.000000 12 H 2.552799 0.000000 13 H 2.977855 1.808513 0.000000 14 H 3.726258 2.425883 3.047881 0.000000 15 H 4.444100 3.761982 2.561678 3.047922 0.000000 16 H 4.955635 4.247849 3.761944 2.425936 1.808527 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 1.069710 -1.206466 0.178493 2 6 0 1.389582 -0.000251 -0.414029 3 6 0 1.070191 1.206263 0.178215 4 6 0 -1.069696 1.206465 0.178507 5 6 0 -1.389820 0.000232 -0.413903 6 6 0 -1.069974 -1.206234 0.178232 7 1 0 1.275913 -2.124079 -0.339976 8 1 0 1.095920 -1.281044 1.249822 9 1 0 1.567040 -0.000429 -1.475673 10 1 0 1.096493 1.281017 1.249530 11 1 0 1.276652 2.123645 -0.340563 12 1 0 -1.276147 2.124153 -0.339760 13 1 0 -1.095643 1.280805 1.249864 14 1 0 -1.567451 0.000448 -1.475510 15 1 0 -1.096272 -1.280873 1.249565 16 1 0 -1.276465 -2.123696 -0.340388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350269 3.7591197 2.3803920 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 228.8363980479 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) = -231.602802436 A.U. after 12 cycles Convg = 0.5666D-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 -0.000057141 -0.000028931 -0.000020134 2 6 0.000094344 0.000069554 -0.000025090 3 6 -0.000050629 0.000026726 -0.000001842 4 6 -0.000008015 -0.000049752 0.000030096 5 6 0.000039342 -0.000009433 0.000019172 6 6 -0.000000303 -0.000022571 -0.000001590 7 1 -0.000008251 0.000005061 0.000007170 8 1 0.000019056 0.000008206 0.000017945 9 1 0.000003130 -0.000023687 0.000010438 10 1 -0.000005607 -0.000005438 -0.000010185 11 1 -0.000003579 -0.000007043 0.000004391 12 1 -0.000015971 0.000011830 -0.000013440 13 1 0.000002538 0.000003078 -0.000009512 14 1 -0.000005222 0.000009367 -0.000011837 15 1 0.000001793 0.000005872 -0.000001038 16 1 -0.000005485 0.000007162 0.000005455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094344 RMS 0.000025425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042087 RMS 0.000009938 Search for a saddle point. Step number 58 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Eigenvalues --- -0.14190 0.00258 0.00987 0.01485 0.01507 Eigenvalues --- 0.01743 0.02992 0.03244 0.03781 0.04461 Eigenvalues --- 0.04729 0.04891 0.05247 0.05974 0.06160 Eigenvalues --- 0.06364 0.06873 0.07104 0.07500 0.08146 Eigenvalues --- 0.09419 0.10969 0.11627 0.12223 0.13295 Eigenvalues --- 0.14351 0.16471 0.21246 0.28651 0.32205 Eigenvalues --- 0.32795 0.35039 0.38118 0.38156 0.38632 Eigenvalues --- 0.38696 0.39147 0.40074 0.40342 0.42903 Eigenvalues --- 0.45522 0.494061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.20728 0.01550 -0.02306 -0.24561 0.02876 R6 R7 R8 R9 R10 1 0.53399 -0.00109 0.00412 -0.18102 -0.01986 R11 R12 R13 R14 R15 1 -0.00377 0.22455 -0.02716 0.00039 0.00199 R16 A1 A2 A3 A4 1 -0.51886 -0.09309 -0.01816 0.04145 -0.02519 A5 A6 A7 A8 A9 1 0.03470 -0.00144 -0.04702 0.06793 0.00314 A10 A11 A12 A13 A14 1 -0.15536 0.04859 0.00633 -0.12177 0.00719 A15 A16 A17 A18 A19 1 -0.05190 0.04152 0.01961 0.02508 0.01479 A20 A21 A22 A23 A24 1 -0.01255 0.00389 -0.03530 -0.02925 -0.03054 A25 A26 A27 A28 A29 1 0.10593 0.03649 -0.00142 0.06160 0.11771 A30 D1 D2 D3 D4 1 0.00823 0.10360 0.07905 -0.02750 -0.05205 D5 D6 D7 D8 D9 1 0.05285 -0.13744 0.02389 0.08474 -0.10554 D10 D11 D12 D13 D14 1 0.05579 0.01276 0.01266 -0.00207 -0.00524 D15 D16 D17 D18 D19 1 -0.00535 -0.02008 0.01793 0.01783 0.00310 D20 D21 D22 D23 D24 1 -0.02495 -0.04396 -0.08183 -0.10085 0.10289 D25 D26 D27 D28 D29 1 0.08387 0.10108 -0.10353 0.11675 -0.08786 D30 D31 D32 D33 D34 1 0.02805 0.00350 -0.00770 -0.01527 -0.01184 D35 D36 D37 D38 D39 1 0.03722 0.02966 0.03309 -0.00938 -0.01695 D40 D41 D42 1 -0.01352 -0.06390 -0.04824 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04223 0.20728 0.00003 -0.14190 2 R2 0.00186 0.01550 0.00000 0.00258 3 R3 0.00170 -0.02306 -0.00001 0.00987 4 R4 -0.04735 -0.24561 0.00000 0.01485 5 R5 -0.00005 0.02876 0.00001 0.01507 6 R6 0.32700 0.53399 0.00001 0.01743 7 R7 -0.00252 -0.00109 0.00000 0.02992 8 R8 -0.00295 0.00412 0.00000 0.03244 9 R9 -0.03146 -0.18102 0.00000 0.03781 10 R10 -0.00275 -0.01986 0.00001 0.04461 11 R11 -0.00272 -0.00377 -0.00001 0.04729 12 R12 0.02585 0.22455 0.00001 0.04891 13 R13 -0.00005 -0.02716 0.00001 0.05247 14 R14 0.00158 0.00039 0.00000 0.05974 15 R15 0.00199 0.00199 0.00000 0.06160 16 R16 -0.37017 -0.51886 0.00000 0.06364 17 A1 0.02226 -0.09309 0.00000 0.06873 18 A2 0.05376 -0.01816 0.00000 0.07104 19 A3 -0.22884 0.04145 -0.00002 0.07500 20 A4 -0.03444 -0.02519 0.00000 0.08146 21 A5 0.00386 0.03470 -0.00001 0.09419 22 A6 0.02236 -0.00144 0.00002 0.10969 23 A7 -0.04641 -0.04702 0.00003 0.11627 24 A8 -0.00337 0.06793 -0.00001 0.12223 25 A9 0.03170 0.00314 -0.00001 0.13295 26 A10 -0.02388 -0.15536 -0.00004 0.14351 27 A11 -0.01533 0.04859 0.00001 0.16471 28 A12 0.01510 0.00633 0.00004 0.21246 29 A13 -0.08935 -0.12177 -0.00003 0.28651 30 A14 0.07009 0.00719 0.00000 0.32205 31 A15 -0.11657 -0.05190 0.00001 0.32795 32 A16 -0.10522 0.04152 0.00001 0.35039 33 A17 -0.10711 0.01961 0.00000 0.38118 34 A18 0.29292 0.02508 0.00000 0.38156 35 A19 0.01267 0.01479 0.00000 0.38632 36 A20 -0.01002 -0.01255 0.00000 0.38696 37 A21 0.03318 0.00389 -0.00001 0.39147 38 A22 -0.00759 -0.03530 0.00001 0.40074 39 A23 -0.01217 -0.02925 0.00001 0.40342 40 A24 -0.01781 -0.03054 0.00000 0.42903 41 A25 0.12282 0.10593 0.00001 0.45522 42 A26 0.09635 0.03649 -0.00003 0.49406 43 A27 0.06267 -0.00142 0.000001000.00000 44 A28 0.00254 0.06160 0.000001000.00000 45 A29 0.03617 0.11771 0.000001000.00000 46 A30 0.03578 0.00823 0.000001000.00000 47 D1 0.21509 0.10360 0.000001000.00000 48 D2 0.23477 0.07905 0.000001000.00000 49 D3 -0.16741 -0.02750 0.000001000.00000 50 D4 -0.14773 -0.05205 0.000001000.00000 51 D5 0.08560 0.05285 0.000001000.00000 52 D6 0.02842 -0.13744 0.000001000.00000 53 D7 0.12221 0.02389 0.000001000.00000 54 D8 0.06217 0.08474 0.000001000.00000 55 D9 0.00498 -0.10554 0.000001000.00000 56 D10 0.09878 0.05579 0.000001000.00000 57 D11 -0.00461 0.01276 0.000001000.00000 58 D12 0.11761 0.01266 0.000001000.00000 59 D13 -0.16473 -0.00207 0.000001000.00000 60 D14 0.01351 -0.00524 0.000001000.00000 61 D15 0.13574 -0.00535 0.000001000.00000 62 D16 -0.14660 -0.02008 0.000001000.00000 63 D17 0.00532 0.01793 0.000001000.00000 64 D18 0.12754 0.01783 0.000001000.00000 65 D19 -0.15480 0.00310 0.000001000.00000 66 D20 0.04265 -0.02495 0.000001000.00000 67 D21 -0.07200 -0.04396 0.000001000.00000 68 D22 0.01690 -0.08183 0.000001000.00000 69 D23 -0.09776 -0.10085 0.000001000.00000 70 D24 0.26987 0.10289 0.000001000.00000 71 D25 0.15521 0.08387 0.000001000.00000 72 D26 -0.04871 0.10108 0.000001000.00000 73 D27 -0.13125 -0.10353 0.000001000.00000 74 D28 0.05716 0.11675 0.000001000.00000 75 D29 -0.02538 -0.08786 0.000001000.00000 76 D30 -0.00184 0.02805 0.000001000.00000 77 D31 0.01783 0.00350 0.000001000.00000 78 D32 0.00501 -0.00770 0.000001000.00000 79 D33 0.00203 -0.01527 0.000001000.00000 80 D34 0.00772 -0.01184 0.000001000.00000 81 D35 -0.10930 0.03722 0.000001000.00000 82 D36 -0.11228 0.02966 0.000001000.00000 83 D37 -0.10659 0.03309 0.000001000.00000 84 D38 0.09957 -0.00938 0.000001000.00000 85 D39 0.09659 -0.01695 0.000001000.00000 86 D40 0.10229 -0.01352 0.000001000.00000 87 D41 -0.09070 -0.06390 0.000001000.00000 88 D42 0.01517 -0.04824 0.000001000.00000 RFO step: Lambda0=5.509524337D-09 Lambda=-6.46731335D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019722 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00002 0.00000 0.00002 0.00002 2.61055 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R3 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R4 2.61059 -0.00004 0.00000 -0.00006 -0.00006 2.61052 R5 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R6 4.04380 0.00003 0.00000 0.00011 0.00011 4.04391 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.61058 -0.00002 0.00000 -0.00003 -0.00003 2.61055 R10 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02945 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.61062 0.00000 0.00000 -0.00001 -0.00001 2.61061 R13 2.03404 0.00000 0.00000 0.00002 0.00002 2.03406 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03004 R15 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R16 4.04342 0.00002 0.00000 0.00044 0.00044 4.04385 A1 2.08809 0.00000 0.00000 -0.00004 -0.00004 2.08805 A2 2.07456 -0.00001 0.00000 -0.00003 -0.00003 2.07453 A3 2.00145 0.00001 0.00000 0.00013 0.00013 2.00158 A4 2.12371 0.00001 0.00000 0.00007 0.00007 2.12379 A5 2.05001 -0.00001 0.00000 -0.00010 -0.00010 2.04991 A6 2.05003 -0.00001 0.00000 -0.00005 -0.00005 2.04998 A7 1.80425 0.00001 0.00000 0.00011 0.00011 1.80436 A8 2.07448 0.00000 0.00000 -0.00003 -0.00003 2.07445 A9 2.08806 0.00000 0.00000 0.00000 0.00000 2.08806 A10 1.59514 -0.00001 0.00000 -0.00001 -0.00001 1.59513 A11 1.76423 0.00000 0.00000 -0.00014 -0.00014 1.76409 A12 2.00159 0.00001 0.00000 0.00005 0.00005 2.00164 A13 1.80451 0.00000 0.00000 -0.00006 -0.00006 1.80445 A14 1.76425 -0.00001 0.00000 -0.00007 -0.00007 1.76418 A15 1.59510 0.00000 0.00000 0.00000 0.00000 1.59509 A16 2.08819 0.00000 0.00000 0.00000 0.00000 2.08820 A17 2.07431 0.00000 0.00000 -0.00001 -0.00001 2.07430 A18 2.00149 0.00001 0.00000 0.00007 0.00007 2.00157 A19 2.12361 0.00001 0.00000 0.00003 0.00003 2.12365 A20 2.04994 0.00000 0.00000 0.00003 0.00003 2.04997 A21 2.05007 -0.00002 0.00000 -0.00011 -0.00011 2.04996 A22 2.07427 0.00000 0.00000 0.00004 0.00004 2.07431 A23 2.08813 0.00000 0.00000 -0.00002 -0.00002 2.08811 A24 2.00153 0.00000 0.00000 0.00009 0.00009 2.00162 A25 1.80432 0.00000 0.00000 0.00001 0.00001 1.80432 A26 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A27 1.59533 0.00000 0.00000 -0.00014 -0.00014 1.59519 A28 1.80459 0.00000 0.00000 -0.00009 -0.00009 1.80450 A29 1.59515 0.00000 0.00000 -0.00003 -0.00003 1.59512 A30 1.76424 0.00000 0.00000 -0.00007 -0.00007 1.76417 D1 3.07231 -0.00001 0.00000 -0.00033 -0.00033 3.07198 D2 0.30360 0.00001 0.00000 -0.00010 -0.00010 0.30350 D3 -0.60076 -0.00001 0.00000 -0.00017 -0.00017 -0.60093 D4 2.91371 0.00001 0.00000 0.00006 0.00006 2.91377 D5 -1.13029 0.00002 0.00000 0.00001 0.00001 -1.13028 D6 0.60080 0.00001 0.00000 0.00006 0.00006 0.60086 D7 -3.07216 0.00002 0.00000 0.00011 0.00011 -3.07206 D8 1.63842 0.00000 0.00000 -0.00023 -0.00023 1.63819 D9 -2.91367 -0.00001 0.00000 -0.00018 -0.00018 -2.91385 D10 -0.30346 -0.00001 0.00000 -0.00013 -0.00013 -0.30359 D11 -0.00024 0.00000 0.00000 0.00019 0.00019 -0.00005 D12 -2.17116 0.00000 0.00000 0.00024 0.00024 -2.17092 D13 2.09637 0.00000 0.00000 0.00018 0.00018 2.09655 D14 -2.09700 0.00000 0.00000 0.00021 0.00021 -2.09680 D15 2.01526 0.00001 0.00000 0.00025 0.00025 2.01552 D16 -0.00039 0.00000 0.00000 0.00019 0.00019 -0.00020 D17 2.17042 0.00000 0.00000 0.00018 0.00018 2.17060 D18 -0.00050 0.00001 0.00000 0.00022 0.00022 -0.00028 D19 -2.01615 0.00000 0.00000 0.00016 0.00016 -2.01599 D20 1.13011 0.00000 0.00000 0.00003 0.00003 1.13014 D21 -1.63818 0.00001 0.00000 0.00017 0.00017 -1.63802 D22 3.07225 -0.00001 0.00000 -0.00010 -0.00010 3.07216 D23 0.30396 0.00000 0.00000 0.00004 0.00004 0.30400 D24 -0.60102 0.00000 0.00000 0.00007 0.00007 -0.60096 D25 2.91387 0.00001 0.00000 0.00021 0.00021 2.91407 D26 0.60138 0.00000 0.00000 -0.00036 -0.00036 0.60101 D27 -3.07202 0.00001 0.00000 -0.00012 -0.00012 -3.07214 D28 -2.91354 -0.00001 0.00000 -0.00048 -0.00048 -2.91401 D29 -0.30375 0.00000 0.00000 -0.00023 -0.00023 -0.30398 D30 1.13062 -0.00002 0.00000 -0.00034 -0.00034 1.13028 D31 -1.63809 0.00000 0.00000 -0.00011 -0.00011 -1.63820 D32 -0.00037 0.00001 0.00000 0.00038 0.00038 0.00001 D33 -2.09697 0.00001 0.00000 0.00036 0.00036 -2.09661 D34 2.17051 0.00000 0.00000 0.00029 0.00029 2.17080 D35 -2.17101 0.00001 0.00000 0.00042 0.00042 -2.17060 D36 2.01557 0.00000 0.00000 0.00040 0.00040 2.01597 D37 -0.00013 0.00000 0.00000 0.00033 0.00033 0.00020 D38 2.09654 -0.00001 0.00000 0.00031 0.00031 2.09686 D39 -0.00006 -0.00001 0.00000 0.00030 0.00030 0.00024 D40 -2.01576 -0.00001 0.00000 0.00022 0.00022 -2.01554 D41 -1.12986 0.00000 0.00000 -0.00029 -0.00029 -1.13015 D42 1.63841 0.00000 0.00000 -0.00040 -0.00040 1.63801 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-2.958314D-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 1.0848 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0742 1.0746 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 1.5528 3.2264 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R10 R(4,12) 1.074 1.0848 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0742 1.0856 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1397 3.2264 1.5528 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.639 121.866 112.8463 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8635 121.8231 112.7355 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.6744 116.3106 107.7145 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6798 124.8102 124.8102 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.4568 119.6785 115.5036 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4583 115.5036 119.6785 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3759 100.0 64.1043 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8589 115.5484 121.8231 -DE/DX = 0.0 ! ! A9 A(2,3,11) 119.6371 115.3178 121.866 -DE/DX = 0.0 ! ! A10 A(4,3,10) 91.3948 109.4098 108.8313 -DE/DX = 0.0 ! ! A11 A(4,3,11) 101.0831 108.3427 98.0762 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.6828 107.7145 116.3106 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3906 100.0 64.1043 -DE/DX = 0.0 ! ! A14 A(3,4,12) 101.0841 109.4098 98.0762 -DE/DX = 0.0 ! ! A15 A(3,4,13) 91.3922 108.3427 108.8313 -DE/DX = 0.0 ! ! A16 A(5,4,12) 119.6447 115.5484 121.866 -DE/DX = 0.0 ! ! A17 A(5,4,13) 118.849 115.3178 121.8231 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.6772 107.7145 116.3106 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6739 124.8102 124.8102 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4527 115.5036 119.6785 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.4601 119.6785 115.5036 -DE/DX = 0.0 ! ! A22 A(5,6,15) 118.8469 121.8231 112.8463 -DE/DX = 0.0 ! ! A23 A(5,6,16) 119.6411 121.866 112.7355 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6792 116.3106 107.7145 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3797 64.1043 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0719 98.0762 112.3215 -DE/DX = 0.0 ! ! A27 A(6,1,8) 91.4055 108.8313 111.1982 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3955 64.1043 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,15) 91.3954 108.8313 112.3215 -DE/DX = 0.0 ! ! A30 A(1,6,16) 101.0836 98.0762 111.1982 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0306 179.109 -4.8447 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 17.3951 0.1631 176.1701 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -34.4211 -1.0702 -127.1573 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 166.9433 179.9839 53.8574 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7609 -114.6789 -95.8799 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 34.4235 2.599 1.0702 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -176.022 129.4132 -179.109 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 93.8744 64.3064 83.0659 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -166.9413 -178.4158 -179.9839 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -17.3868 -51.6015 -0.1631 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0139 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -124.3984 121.7655 -121.591 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 120.1132 -121.0603 116.9836 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -120.1495 -121.7655 -116.9836 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 115.466 0.0 121.4254 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -0.0224 117.1742 0.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 124.3559 121.0603 121.591 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -0.0286 -117.1742 0.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -115.517 0.0 -121.4254 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7508 114.6789 95.8799 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -93.861 -64.3064 -83.0659 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 176.0272 -2.599 179.109 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 17.4154 178.4158 0.1631 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -34.436 -129.4132 -1.0702 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 166.9522 51.6015 179.9839 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 34.4565 1.0702 4.8447 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -176.0138 -179.109 127.1573 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -166.9333 -179.9839 -176.1701 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -17.4036 -0.1631 -53.8574 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7798 95.8799 114.6789 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) -93.8558 -83.0659 -64.3064 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0212 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) -120.1477 -116.9836 -119.9061 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) 124.3612 121.591 119.295 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3899 -121.591 119.9061 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) 115.4836 121.4254 0.0 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) -0.0076 0.0 -120.7989 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) 120.123 116.9836 -119.295 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) -0.0036 0.0 120.7989 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) -115.4947 -121.4254 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7363 -95.8799 -114.6789 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 93.8739 83.0659 64.3064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040618 -0.520607 0.168158 2 6 0 0.129877 0.347524 1.229118 3 6 0 1.227313 0.265868 2.064226 4 6 0 0.985938 -1.636269 3.014345 5 6 0 -0.183734 -2.122923 2.463467 6 6 0 -0.282421 -2.422376 1.118449 7 1 0 -0.936789 -0.469216 -0.421400 8 1 0 0.826495 -0.866715 -0.363180 9 1 0 -0.745353 0.847197 1.607111 10 1 0 2.172911 -0.031508 1.650212 11 1 0 1.295369 0.915346 2.916806 12 1 0 1.007941 -1.353888 4.050274 13 1 0 1.925451 -1.980238 2.623186 14 1 0 -1.098837 -1.938765 2.999410 15 1 0 0.578731 -2.815179 0.610373 16 1 0 -1.225260 -2.737725 0.712305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412729 1.381463 0.000000 4 C 3.224794 2.802732 2.139887 0.000000 5 C 2.802916 2.779402 2.802993 1.381459 0.000000 6 C 2.139684 2.802602 3.224972 2.412699 1.381479 7 H 1.073938 2.128156 3.376688 4.106487 3.409442 8 H 1.074242 2.120157 2.708450 3.467753 3.254006 9 H 2.106686 1.076373 2.106730 3.338455 3.141715 10 H 2.708396 2.120136 1.074242 2.417648 3.254101 11 H 3.376668 2.128165 1.073940 2.572159 3.409448 12 H 4.106659 3.409504 2.572182 1.073952 2.128253 13 H 3.467435 3.253611 2.417607 1.074246 2.120030 14 H 3.338710 3.141781 3.338556 2.106659 1.076365 15 H 2.417480 3.253768 3.468026 2.708270 2.120030 16 H 2.571981 3.409142 4.106626 3.376682 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.571802 0.000000 8 H 2.417643 1.808470 0.000000 9 H 3.338144 2.425788 3.047991 0.000000 10 H 3.468094 3.762100 2.562061 3.047991 0.000000 11 H 4.106568 4.247724 3.762167 2.425797 1.808556 12 H 3.376729 4.955853 4.443966 3.726642 2.977607 13 H 2.708213 4.443546 3.371353 4.019949 2.192136 14 H 2.106758 3.726631 4.020349 3.134491 4.020237 15 H 1.074252 2.977398 2.192192 4.019911 3.372166 16 H 1.073938 2.552379 2.977758 3.725944 4.444192 11 12 13 14 15 11 H 0.000000 12 H 2.552799 0.000000 13 H 2.977855 1.808513 0.000000 14 H 3.726258 2.425883 3.047881 0.000000 15 H 4.444100 3.761982 2.561678 3.047922 0.000000 16 H 4.955635 4.247849 3.761944 2.425936 1.808527 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 1.069710 -1.206466 0.178493 2 6 0 1.389582 -0.000251 -0.414029 3 6 0 1.070191 1.206263 0.178215 4 6 0 -1.069696 1.206465 0.178507 5 6 0 -1.389820 0.000232 -0.413903 6 6 0 -1.069974 -1.206234 0.178232 7 1 0 1.275913 -2.124079 -0.339976 8 1 0 1.095920 -1.281044 1.249822 9 1 0 1.567040 -0.000429 -1.475673 10 1 0 1.096493 1.281017 1.249530 11 1 0 1.276652 2.123645 -0.340563 12 1 0 -1.276147 2.124153 -0.339760 13 1 0 -1.095643 1.280805 1.249864 14 1 0 -1.567451 0.000448 -1.475510 15 1 0 -1.096272 -1.280873 1.249565 16 1 0 -1.276465 -2.123696 -0.340388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350269 3.7591197 2.3803920 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03908 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66472 -0.62738 -0.61204 Alpha occ. eigenvalues -- -0.56346 -0.54063 -0.52291 -0.50441 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31352 -0.29210 Alpha virt. eigenvalues -- 0.14560 0.17073 0.26440 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35700 0.37639 0.38691 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43027 0.48105 0.53551 Alpha virt. eigenvalues -- 0.59317 0.63304 0.84104 0.87177 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00490 1.01017 1.07036 Alpha virt. eigenvalues -- 1.08307 1.09476 1.12988 1.16178 1.18655 Alpha virt. eigenvalues -- 1.25689 1.25784 1.31744 1.32586 1.32650 Alpha virt. eigenvalues -- 1.36833 1.37298 1.37355 1.40833 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46675 1.47396 1.61233 1.78593 Alpha virt. eigenvalues -- 1.84857 1.86668 1.97392 2.11076 2.63460 Alpha virt. eigenvalues -- 2.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342212 0.439192 -0.105823 -0.020010 -0.033014 0.081192 2 C 0.439192 5.282024 0.439263 -0.033012 -0.086081 -0.033031 3 C -0.105823 0.439263 5.342168 0.081118 -0.032999 -0.020009 4 C -0.020010 -0.033012 0.081118 5.342147 0.439279 -0.105840 5 C -0.033014 -0.086081 -0.032999 0.439279 5.282056 0.439202 6 C 0.081192 -0.033031 -0.020009 -0.105840 0.439202 5.342214 7 H 0.392454 -0.044226 0.003247 0.000120 0.000417 -0.009499 8 H 0.395198 -0.054285 0.000909 0.000333 -0.000074 -0.016294 9 H -0.043454 0.407760 -0.043446 0.000474 -0.000293 0.000474 10 H 0.000910 -0.054294 0.395199 -0.016288 -0.000075 0.000332 11 H 0.003247 -0.044229 0.392456 -0.009484 0.000417 0.000120 12 H 0.000120 0.000417 -0.009489 0.392454 -0.044212 0.003247 13 H 0.000333 -0.000077 -0.016296 0.395190 -0.054312 0.000909 14 H 0.000475 -0.000294 0.000473 -0.043466 0.407756 -0.043452 15 H -0.016301 -0.000077 0.000332 0.000907 -0.054308 0.395189 16 H -0.009497 0.000418 0.000120 0.003247 -0.044217 0.392453 7 8 9 10 11 12 1 C 0.392454 0.395198 -0.043454 0.000910 0.003247 0.000120 2 C -0.044226 -0.054285 0.407760 -0.054294 -0.044229 0.000417 3 C 0.003247 0.000909 -0.043446 0.395199 0.392456 -0.009489 4 C 0.000120 0.000333 0.000474 -0.016288 -0.009484 0.392454 5 C 0.000417 -0.000074 -0.000293 -0.000075 0.000417 -0.044212 6 C -0.009499 -0.016294 0.000474 0.000332 0.000120 0.003247 7 H 0.468354 -0.023495 -0.002369 -0.000029 -0.000059 -0.000001 8 H -0.023495 0.477413 0.002372 0.001743 -0.000029 -0.000004 9 H -0.002369 0.002372 0.469674 0.002372 -0.002368 -0.000007 10 H -0.000029 0.001743 0.002372 0.477404 -0.023488 0.000226 11 H -0.000059 -0.000029 -0.002368 -0.023488 0.468344 -0.000081 12 H -0.000001 -0.000004 -0.000007 0.000226 -0.000081 0.468349 13 H -0.000004 -0.000069 -0.000006 -0.001577 0.000227 -0.023496 14 H -0.000007 -0.000006 0.000041 -0.000006 -0.000007 -0.002369 15 H 0.000227 -0.001578 -0.000006 -0.000069 -0.000004 -0.000029 16 H -0.000082 0.000227 -0.000007 -0.000004 -0.000001 -0.000059 13 14 15 16 1 C 0.000333 0.000475 -0.016301 -0.009497 2 C -0.000077 -0.000294 -0.000077 0.000418 3 C -0.016296 0.000473 0.000332 0.000120 4 C 0.395190 -0.043466 0.000907 0.003247 5 C -0.054312 0.407756 -0.054308 -0.044217 6 C 0.000909 -0.043452 0.395189 0.392453 7 H -0.000004 -0.000007 0.000227 -0.000082 8 H -0.000069 -0.000006 -0.001578 0.000227 9 H -0.000006 0.000041 -0.000006 -0.000007 10 H -0.001577 -0.000006 -0.000069 -0.000004 11 H 0.000227 -0.000007 -0.000004 -0.000001 12 H -0.023496 -0.002369 -0.000029 -0.000059 13 H 0.477470 0.002374 0.001745 -0.000029 14 H 0.002374 0.469733 0.002373 -0.002369 15 H 0.001745 0.002373 0.477449 -0.023491 16 H -0.000029 -0.002369 -0.023491 0.468350 Mulliken atomic charges: 1 1 C -0.427235 2 C -0.219467 3 C -0.427226 4 C -0.427169 5 C -0.219541 6 C -0.427210 7 H 0.214952 8 H 0.217640 9 H 0.208789 10 H 0.217644 11 H 0.214940 12 H 0.214934 13 H 0.217618 14 H 0.208752 15 H 0.217640 16 H 0.214939 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005357 2 C -0.010678 3 C 0.005359 4 C 0.005382 5 C -0.010789 6 C 0.005370 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): = 587.7678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0001 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8213 YY= -35.7154 ZZ= -36.1433 XY= 0.0010 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9280 YY= 3.1779 ZZ= 2.7500 XY= 0.0010 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= 0.0002 ZZZ= 1.4127 XYY= 0.0001 XXY= 0.0007 XXZ= -2.2502 XZZ= 0.0018 YZZ= -0.0002 YYZ= -1.4181 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1261 YYYY= -307.7657 ZZZZ= -89.1422 XXXY= 0.0071 XXXZ= 0.0038 YYYX= -0.0002 YYYZ= -0.0004 ZZZX= 0.0005 ZZZY= -0.0003 XXYY= -116.4597 XXZZ= -75.9879 YYZZ= -68.2323 XXYZ= -0.0014 YYXZ= 0.0017 ZZXY= 0.0019 N-N= 2.288363980479D+02 E-N=-9.960185383520D+02 KE= 2.312136360488D+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,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,6,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,1,A10,2,D9,0 H,4,B12,1,A11,2,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,14,D12,0 H,1,B15,15,A14,14,D13,0 Variables: B1=1.38143202 B2=1.38146271 B3=3.22479378 B4=1.38145934 B5=1.38147905 B6=1.07393805 B7=1.07424173 B8=1.0763734 B9=1.07424226 B10=1.07393974 B11=1.07395181 B12=1.07424604 B13=3.33871037 B14=2.41747997 B15=2.57198091 A1=121.67975611 A2=60.01851389 A3=60.02624901 A4=121.67394629 A5=119.63897797 A6=118.86345618 A7=117.45677048 A8=118.85885294 A9=119.63706653 A10=140.07651758 A11=93.88812061 A12=69.80408449 A13=115.11083295 A14=42.36227334 D1=42.38851745 D2=120.64608592 D3=42.3646601 D4=176.03062528 D5=-34.42114229 D6=-93.85575694 D7=34.4235215 D8=-176.02199051 D9=19.07893296 D10=-118.08295152 D11=82.47156722 D12=-42.79451678 D13=-55.07411829 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=(calcfc,q st2,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-0.0406175841,-0.5206067188,0.1681583518|C,0.1298767898,0.347523871 4,1.2291179994|C,1.2273132358,0.2658683944,2.0642256903|C,0.9859376621 ,-1.6362692268,3.0143446422|C,-0.1837340971,-2.1229225023,2.4634667419 |C,-0.2824209377,-2.4223755861,1.1184488514|H,-0.936788707,-0.46921581 8,-0.4214001565|H,0.8264945775,-0.8667148996,-0.3631804428|H,-0.745353 0069,0.8471974671,1.607111122|H,2.172911481,-0.0315082643,1.6502117953 |H,1.2953691726,0.9153459859,2.9168063636|H,1.0079405419,-1.3538876674 ,4.0502737025|H,1.9254506494,-1.9802379742,2.6231855827|H,-1.098836800 7,-1.9387653723,2.9994098575|H,0.5787306454,-2.8151793315,0.6103729197 |H,-1.2252595871,-2.7377249498,0.7123052537||Version=IA32W-G03RevE.01| State=1-A|HF=-231.6028024|RMSD=5.666e-009|RMSF=2.543e-005|Thermal=0.|D ipole=0.052588,-0.0198794,-0.0269785|PG=C01 [X(C6H10)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 19 minutes 25.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 12:43:45 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: Boat TS Optimisation 2 (Should Succeed).chk Charge = 0 Multiplicity = 1 C,0,-0.0406175841,-0.5206067188,0.1681583518 C,0,0.1298767898,0.3475238714,1.2291179994 C,0,1.2273132358,0.2658683944,2.0642256903 C,0,0.9859376621,-1.6362692268,3.0143446422 C,0,-0.1837340971,-2.1229225023,2.4634667419 C,0,-0.2824209377,-2.4223755861,1.1184488514 H,0,-0.936788707,-0.469215818,-0.4214001565 H,0,0.8264945775,-0.8667148996,-0.3631804428 H,0,-0.7453530069,0.8471974671,1.607111122 H,0,2.172911481,-0.0315082643,1.6502117953 H,0,1.2953691726,0.9153459859,2.9168063636 H,0,1.0079405419,-1.3538876674,4.0502737025 H,0,1.9254506494,-1.9802379742,2.6231855827 H,0,-1.0988368007,-1.9387653723,2.9994098575 H,0,0.5787306454,-2.8151793315,0.6103729197 H,0,-1.2252595871,-2.7377249498,0.7123052537 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(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.074 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.639 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.8635 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 114.6744 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6798 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 117.4568 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.4583 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3759 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.8589 calculate D2E/DX2 analytically ! ! A9 A(2,3,11) 119.6371 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 91.3948 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 101.0831 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 114.6828 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3906 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 101.0841 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 91.3922 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 119.6447 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 118.849 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 114.6772 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6739 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 117.4527 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 117.4601 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 118.8469 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 119.6411 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 114.6792 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3797 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0719 calculate D2E/DX2 analytically ! ! A27 A(6,1,8) 91.4055 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3955 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 91.3954 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 101.0836 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0306 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) 17.3951 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -34.4211 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 166.9433 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7609 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) 34.4235 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,11) -176.022 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,4) 93.8744 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,10) -166.9413 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,11) -17.3868 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0139 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) -124.3984 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,13) 120.1132 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -120.1495 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 115.466 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -0.0224 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) 124.3559 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -0.0286 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) -115.517 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7508 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -93.861 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 176.0272 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) 17.4154 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -34.436 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 166.9522 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 34.4565 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -176.0138 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -166.9333 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -17.4036 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7798 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,9) -93.8558 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.0212 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,15) -120.1477 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,16) 124.3612 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3899 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,15) 115.4836 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,16) -0.0076 calculate D2E/DX2 analytically ! ! D38 D(8,1,6,5) 120.123 calculate D2E/DX2 analytically ! ! D39 D(8,1,6,15) -0.0036 calculate D2E/DX2 analytically ! ! D40 D(8,1,6,16) -115.4947 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7363 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 93.8739 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 -0.040618 -0.520607 0.168158 2 6 0 0.129877 0.347524 1.229118 3 6 0 1.227313 0.265868 2.064226 4 6 0 0.985938 -1.636269 3.014345 5 6 0 -0.183734 -2.122923 2.463467 6 6 0 -0.282421 -2.422376 1.118449 7 1 0 -0.936789 -0.469216 -0.421400 8 1 0 0.826495 -0.866715 -0.363180 9 1 0 -0.745353 0.847197 1.607111 10 1 0 2.172911 -0.031508 1.650212 11 1 0 1.295369 0.915346 2.916806 12 1 0 1.007941 -1.353888 4.050274 13 1 0 1.925451 -1.980238 2.623186 14 1 0 -1.098837 -1.938765 2.999410 15 1 0 0.578731 -2.815179 0.610373 16 1 0 -1.225260 -2.737725 0.712305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412729 1.381463 0.000000 4 C 3.224794 2.802732 2.139887 0.000000 5 C 2.802916 2.779402 2.802993 1.381459 0.000000 6 C 2.139684 2.802602 3.224972 2.412699 1.381479 7 H 1.073938 2.128156 3.376688 4.106487 3.409442 8 H 1.074242 2.120157 2.708450 3.467753 3.254006 9 H 2.106686 1.076373 2.106730 3.338455 3.141715 10 H 2.708396 2.120136 1.074242 2.417648 3.254101 11 H 3.376668 2.128165 1.073940 2.572159 3.409448 12 H 4.106659 3.409504 2.572182 1.073952 2.128253 13 H 3.467435 3.253611 2.417607 1.074246 2.120030 14 H 3.338710 3.141781 3.338556 2.106659 1.076365 15 H 2.417480 3.253768 3.468026 2.708270 2.120030 16 H 2.571981 3.409142 4.106626 3.376682 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.571802 0.000000 8 H 2.417643 1.808470 0.000000 9 H 3.338144 2.425788 3.047991 0.000000 10 H 3.468094 3.762100 2.562061 3.047991 0.000000 11 H 4.106568 4.247724 3.762167 2.425797 1.808556 12 H 3.376729 4.955853 4.443966 3.726642 2.977607 13 H 2.708213 4.443546 3.371353 4.019949 2.192136 14 H 2.106758 3.726631 4.020349 3.134491 4.020237 15 H 1.074252 2.977398 2.192192 4.019911 3.372166 16 H 1.073938 2.552379 2.977758 3.725944 4.444192 11 12 13 14 15 11 H 0.000000 12 H 2.552799 0.000000 13 H 2.977855 1.808513 0.000000 14 H 3.726258 2.425883 3.047881 0.000000 15 H 4.444100 3.761982 2.561678 3.047922 0.000000 16 H 4.955635 4.247849 3.761944 2.425936 1.808527 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 1.069710 -1.206466 0.178493 2 6 0 1.389582 -0.000251 -0.414029 3 6 0 1.070191 1.206263 0.178215 4 6 0 -1.069696 1.206465 0.178507 5 6 0 -1.389820 0.000232 -0.413903 6 6 0 -1.069974 -1.206234 0.178232 7 1 0 1.275913 -2.124079 -0.339976 8 1 0 1.095920 -1.281044 1.249822 9 1 0 1.567040 -0.000429 -1.475673 10 1 0 1.096493 1.281017 1.249530 11 1 0 1.276652 2.123645 -0.340563 12 1 0 -1.276147 2.124153 -0.339760 13 1 0 -1.095643 1.280805 1.249864 14 1 0 -1.567451 0.000448 -1.475510 15 1 0 -1.096272 -1.280873 1.249565 16 1 0 -1.276465 -2.123696 -0.340388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350269 3.7591197 2.3803920 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 228.8363980479 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: Boat TS Optimisation 2 (Should Succeed).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) = -231.602802436 A.U. after 1 cycles Convg = 0.1319D-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= 9.42D-16 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. 27 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= 3.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03908 -0.94468 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66472 -0.62738 -0.61204 Alpha occ. eigenvalues -- -0.56346 -0.54063 -0.52291 -0.50441 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31352 -0.29210 Alpha virt. eigenvalues -- 0.14560 0.17073 0.26440 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35700 0.37639 0.38691 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43027 0.48105 0.53551 Alpha virt. eigenvalues -- 0.59317 0.63304 0.84104 0.87177 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00490 1.01017 1.07036 Alpha virt. eigenvalues -- 1.08307 1.09476 1.12988 1.16178 1.18655 Alpha virt. eigenvalues -- 1.25689 1.25784 1.31744 1.32586 1.32650 Alpha virt. eigenvalues -- 1.36833 1.37298 1.37355 1.40833 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46675 1.47396 1.61233 1.78593 Alpha virt. eigenvalues -- 1.84857 1.86668 1.97392 2.11076 2.63460 Alpha virt. eigenvalues -- 2.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342212 0.439192 -0.105823 -0.020010 -0.033014 0.081192 2 C 0.439192 5.282024 0.439263 -0.033012 -0.086081 -0.033031 3 C -0.105823 0.439263 5.342168 0.081118 -0.032999 -0.020009 4 C -0.020010 -0.033012 0.081118 5.342147 0.439279 -0.105840 5 C -0.033014 -0.086081 -0.032999 0.439279 5.282056 0.439202 6 C 0.081192 -0.033031 -0.020009 -0.105840 0.439202 5.342214 7 H 0.392454 -0.044226 0.003247 0.000120 0.000417 -0.009499 8 H 0.395198 -0.054285 0.000909 0.000333 -0.000074 -0.016294 9 H -0.043454 0.407760 -0.043446 0.000474 -0.000293 0.000474 10 H 0.000910 -0.054294 0.395199 -0.016288 -0.000075 0.000332 11 H 0.003247 -0.044229 0.392456 -0.009484 0.000417 0.000120 12 H 0.000120 0.000417 -0.009489 0.392454 -0.044212 0.003247 13 H 0.000333 -0.000077 -0.016296 0.395190 -0.054312 0.000909 14 H 0.000475 -0.000294 0.000473 -0.043466 0.407756 -0.043452 15 H -0.016301 -0.000077 0.000332 0.000907 -0.054308 0.395189 16 H -0.009497 0.000418 0.000120 0.003247 -0.044217 0.392453 7 8 9 10 11 12 1 C 0.392454 0.395198 -0.043454 0.000910 0.003247 0.000120 2 C -0.044226 -0.054285 0.407760 -0.054294 -0.044229 0.000417 3 C 0.003247 0.000909 -0.043446 0.395199 0.392456 -0.009489 4 C 0.000120 0.000333 0.000474 -0.016288 -0.009484 0.392454 5 C 0.000417 -0.000074 -0.000293 -0.000075 0.000417 -0.044212 6 C -0.009499 -0.016294 0.000474 0.000332 0.000120 0.003247 7 H 0.468354 -0.023495 -0.002369 -0.000029 -0.000059 -0.000001 8 H -0.023495 0.477413 0.002372 0.001743 -0.000029 -0.000004 9 H -0.002369 0.002372 0.469674 0.002372 -0.002368 -0.000007 10 H -0.000029 0.001743 0.002372 0.477404 -0.023488 0.000226 11 H -0.000059 -0.000029 -0.002368 -0.023488 0.468344 -0.000081 12 H -0.000001 -0.000004 -0.000007 0.000226 -0.000081 0.468349 13 H -0.000004 -0.000069 -0.000006 -0.001577 0.000227 -0.023496 14 H -0.000007 -0.000006 0.000041 -0.000006 -0.000007 -0.002369 15 H 0.000227 -0.001578 -0.000006 -0.000069 -0.000004 -0.000029 16 H -0.000082 0.000227 -0.000007 -0.000004 -0.000001 -0.000059 13 14 15 16 1 C 0.000333 0.000475 -0.016301 -0.009497 2 C -0.000077 -0.000294 -0.000077 0.000418 3 C -0.016296 0.000473 0.000332 0.000120 4 C 0.395190 -0.043466 0.000907 0.003247 5 C -0.054312 0.407756 -0.054308 -0.044217 6 C 0.000909 -0.043452 0.395189 0.392453 7 H -0.000004 -0.000007 0.000227 -0.000082 8 H -0.000069 -0.000006 -0.001578 0.000227 9 H -0.000006 0.000041 -0.000006 -0.000007 10 H -0.001577 -0.000006 -0.000069 -0.000004 11 H 0.000227 -0.000007 -0.000004 -0.000001 12 H -0.023496 -0.002369 -0.000029 -0.000059 13 H 0.477470 0.002374 0.001745 -0.000029 14 H 0.002374 0.469733 0.002373 -0.002369 15 H 0.001745 0.002373 0.477449 -0.023491 16 H -0.000029 -0.002369 -0.023491 0.468350 Mulliken atomic charges: 1 1 C -0.427235 2 C -0.219467 3 C -0.427226 4 C -0.427169 5 C -0.219541 6 C -0.427210 7 H 0.214952 8 H 0.217640 9 H 0.208789 10 H 0.217644 11 H 0.214940 12 H 0.214934 13 H 0.217618 14 H 0.208752 15 H 0.217640 16 H 0.214939 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005357 2 C -0.010678 3 C 0.005359 4 C 0.005382 5 C -0.010789 6 C 0.005370 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 0.064366 2 C -0.168878 3 C 0.064304 4 C 0.064505 5 C -0.169039 6 C 0.064473 7 H 0.004934 8 H 0.003690 9 H 0.022921 10 H 0.003715 11 H 0.004943 12 H 0.004923 13 H 0.003661 14 H 0.022915 15 H 0.003666 16 H 0.004901 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072990 2 C -0.145957 3 C 0.072962 4 C 0.073090 5 C -0.146124 6 C 0.073040 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): = 587.7678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0001 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8213 YY= -35.7154 ZZ= -36.1433 XY= 0.0010 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9280 YY= 3.1779 ZZ= 2.7500 XY= 0.0010 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= 0.0002 ZZZ= 1.4127 XYY= 0.0001 XXY= 0.0007 XXZ= -2.2502 XZZ= 0.0018 YZZ= -0.0002 YYZ= -1.4181 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1261 YYYY= -307.7657 ZZZZ= -89.1422 XXXY= 0.0071 XXXZ= 0.0038 YYYX= -0.0002 YYYZ= -0.0004 ZZZX= 0.0005 ZZZY= -0.0003 XXYY= -116.4597 XXZZ= -75.9879 YYZZ= -68.2323 XXYZ= -0.0014 YYXZ= 0.0017 ZZXY= 0.0019 N-N= 2.288363980479D+02 E-N=-9.960185383074D+02 KE= 2.312136360464D+02 Exact polarizability: 63.739 0.003 74.235 0.003 0.001 50.333 Approx polarizability: 59.551 0.004 74.153 0.003 0.002 47.594 Full mass-weighted force constant matrix: Low frequencies --- -840.1648 -2.9008 -1.7394 -0.0007 -0.0005 0.0002 Low frequencies --- 3.2064 155.3007 382.1092 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2489798 1.1582627 0.3269582 Diagonal vibrational hyperpolarizability: -0.0300589 -0.0183828 -0.5371229 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 -- -840.1648 155.3007 382.1092 Red. masses -- 8.4515 2.2248 5.3907 Frc consts -- 3.5149 0.0316 0.4637 IR Inten -- 1.6226 0.0000 0.0605 Raman Activ -- 27.0174 0.1938 42.0119 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 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 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 13 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 14 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 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 -- 395.2636 441.9362 459.3199 Red. masses -- 4.5466 2.1410 2.1541 Frc consts -- 0.4185 0.2464 0.2678 IR Inten -- 0.0000 12.2347 0.0035 Raman Activ -- 21.0760 18.1634 1.7812 Depolar (P) -- 0.7500 0.7500 0.1192 Depolar (U) -- 0.8571 0.8571 0.2131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 0.08 0.00 0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 -0.15 0.00 -0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 0.08 0.00 0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 -0.15 0.00 0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 0.08 0.00 -0.09 0.07 -0.05 -0.05 7 1 -0.23 0.16 -0.04 0.04 0.00 0.09 0.03 0.02 -0.14 8 1 -0.22 0.16 -0.04 0.24 0.06 0.09 -0.18 -0.21 -0.06 9 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.47 0.00 0.17 10 1 0.22 0.17 0.04 0.24 -0.06 0.09 -0.18 0.21 -0.06 11 1 0.23 0.16 0.04 0.04 0.00 0.09 0.03 -0.02 -0.14 12 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.14 13 1 0.22 -0.17 -0.04 0.24 0.06 -0.09 0.18 0.20 -0.06 14 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.47 0.00 0.17 15 1 -0.22 -0.16 0.04 0.24 -0.06 -0.09 0.18 -0.20 -0.06 16 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.03 0.02 -0.14 7 8 9 A A A Frequencies -- 459.8061 494.2729 858.4898 Red. masses -- 1.7178 1.8143 1.4370 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7543 0.0416 0.1277 Raman Activ -- 0.6509 8.2045 5.1426 Depolar (P) -- 0.7499 0.1994 0.7299 Depolar (U) -- 0.8571 0.3324 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.03 0.05 -0.08 -0.02 0.00 0.03 0.01 2 6 -0.03 0.00 0.12 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.02 0.09 -0.03 0.05 0.08 -0.02 0.00 -0.03 0.01 4 6 0.01 -0.09 0.03 -0.05 0.08 -0.02 0.00 -0.04 0.01 5 6 -0.03 0.00 -0.12 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 0.09 0.03 -0.05 -0.09 -0.02 0.00 0.03 0.01 7 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 -0.38 0.03 -0.13 8 1 0.09 -0.36 -0.05 0.12 -0.32 -0.04 0.21 -0.08 0.00 9 1 -0.13 0.00 0.10 -0.31 0.00 0.04 -0.23 0.00 -0.07 10 1 0.09 0.36 -0.05 0.12 0.32 -0.04 0.21 0.08 0.00 11 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 12 1 -0.03 0.04 0.28 0.01 -0.03 -0.25 0.38 -0.03 -0.13 13 1 0.09 -0.36 0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 14 1 -0.13 0.00 -0.10 0.32 0.00 0.04 0.23 0.00 -0.07 15 1 0.09 0.36 0.05 -0.12 -0.32 -0.04 -0.21 -0.08 0.00 16 1 -0.03 -0.04 0.28 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.5042 872.0897 886.0931 Red. masses -- 1.2605 1.4579 1.0881 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.8839 71.9013 7.4448 Raman Activ -- 1.1309 6.2391 0.6271 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 0.37 -0.12 0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 0.29 0.06 0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 14 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 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 -- 981.2714 1085.2512 1105.8235 Red. masses -- 1.2297 1.0422 1.8283 Frc consts -- 0.6976 0.7232 1.3172 IR Inten -- 0.0000 0.0000 2.6439 Raman Activ -- 0.7780 3.8324 7.1583 Depolar (P) -- 0.7500 0.7500 0.0472 Depolar (U) -- 0.8571 0.8571 0.0901 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 -0.27 0.20 -0.04 0.24 0.26 -0.01 0.09 0.07 0.01 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 0.11 0.19 0.25 0.15 0.14 -0.18 0.20 0.23 13 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 14 1 0.00 -0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 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 -- 1119.3041 1131.1246 1160.7552 Red. masses -- 1.0766 1.9131 1.2597 Frc consts -- 0.7947 1.4422 1.0000 IR Inten -- 0.2041 26.4641 0.1530 Raman Activ -- 0.0001 0.1143 19.2894 Depolar (P) -- 0.7260 0.7499 0.3205 Depolar (U) -- 0.8412 0.8571 0.4855 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 0.25 0.25 -0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 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 -0.19 -0.17 -0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 13 1 0.25 0.25 0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 14 1 0.00 0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 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 -- 1162.5731 1188.2209 1198.2590 Red. masses -- 1.2211 1.2187 1.2364 Frc consts -- 0.9724 1.0137 1.0459 IR Inten -- 31.5163 0.0001 0.0001 Raman Activ -- 2.9793 5.4075 6.9407 Depolar (P) -- 0.7500 0.1486 0.7500 Depolar (U) -- 0.8571 0.2588 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 -0.09 0.02 -0.03 0.38 -0.02 0.03 0.36 0.02 0.00 9 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 -0.02 0.00 10 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 -0.36 0.02 0.00 11 1 0.35 -0.07 0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 12 1 0.35 0.07 -0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 13 1 -0.09 0.02 0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 14 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 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 -- 1218.5695 1396.4950 1403.1070 Red. masses -- 1.2707 1.4486 2.0928 Frc consts -- 1.1117 1.6644 2.4275 IR Inten -- 20.3555 3.5395 2.1002 Raman Activ -- 3.2421 7.0461 2.6170 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 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 13 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 14 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 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 -- 1417.6665 1423.5156 1583.0000 Red. masses -- 1.8755 1.3469 1.3355 Frc consts -- 2.2209 1.6080 1.9717 IR Inten -- 0.1057 0.0000 10.4159 Raman Activ -- 9.9392 8.8422 0.0172 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -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 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 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 0.02 -0.19 -0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 12 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 13 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 14 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 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 -- 1599.7790 1671.4838 1687.1007 Red. masses -- 1.1984 1.2690 1.5044 Frc consts -- 1.8071 2.0889 2.5229 IR Inten -- 0.0000 0.5781 0.1085 Raman Activ -- 9.3397 3.5451 23.3544 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.08 0.03 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.03 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.06 0.24 8 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.09 -0.31 -0.05 9 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.10 -0.36 0.06 11 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.09 -0.30 12 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.09 -0.30 13 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.10 -0.37 0.06 14 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 15 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.09 -0.31 -0.05 16 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.06 0.24 31 32 33 A A A Frequencies -- 1687.2089 1747.5382 3302.0184 Red. masses -- 1.2414 2.8537 1.0708 Frc consts -- 2.0821 5.1347 6.8790 IR Inten -- 8.4216 0.0000 0.3628 Raman Activ -- 10.6136 22.1700 20.5754 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 -0.06 0.04 0.02 0.12 -0.03 0.00 0.02 -0.01 2 6 0.02 0.01 -0.03 0.00 -0.22 0.00 0.01 0.00 -0.04 3 6 -0.01 0.05 0.04 -0.02 0.12 0.03 0.00 -0.02 -0.01 4 6 0.01 0.05 0.03 -0.02 -0.12 -0.03 0.00 0.02 0.01 5 6 -0.02 0.01 -0.03 0.00 0.22 0.00 0.01 0.00 0.04 6 6 0.00 -0.06 0.04 0.02 -0.12 0.03 0.00 -0.02 0.01 7 1 0.01 0.16 -0.35 0.01 0.00 0.20 0.05 -0.22 -0.13 8 1 -0.07 0.34 0.07 0.01 -0.30 -0.08 0.00 -0.01 0.18 9 1 0.00 -0.02 -0.04 0.00 0.38 0.00 -0.09 0.00 0.54 10 1 -0.06 -0.29 0.06 -0.02 -0.30 0.08 0.00 0.01 0.19 11 1 0.02 -0.15 -0.31 -0.01 0.00 -0.20 0.05 0.22 -0.13 12 1 -0.02 -0.15 -0.31 -0.01 0.00 0.20 0.05 -0.22 0.13 13 1 0.06 -0.29 0.06 -0.01 0.30 -0.07 0.00 -0.01 -0.19 14 1 0.00 -0.02 -0.04 0.00 -0.38 0.00 -0.09 0.00 -0.53 15 1 0.07 0.34 0.07 0.01 0.30 0.08 0.00 0.01 -0.19 16 1 -0.01 0.16 -0.35 0.01 0.00 -0.20 0.05 0.21 0.13 34 35 36 A A A Frequencies -- 3302.8398 3307.3257 3308.9732 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8062 6.9702 6.9383 IR Inten -- 0.0003 27.4230 31.1032 Raman Activ -- 27.0205 77.5164 2.2510 Depolar (P) -- 0.7500 0.7024 0.7484 Depolar (U) -- 0.8571 0.8252 0.8561 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 0.04 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 0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 0.35 9 1 0.00 0.00 -0.01 -0.11 0.00 0.65 0.07 0.00 -0.40 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.05 -0.26 0.16 -0.03 0.16 -0.09 0.03 -0.16 0.10 13 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 14 1 0.00 0.00 0.01 0.11 0.00 0.64 0.07 0.00 0.42 15 1 0.00 -0.02 0.39 0.00 0.00 0.07 0.00 0.02 -0.35 16 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 37 38 39 A A A Frequencies -- 3317.4725 3324.6158 3379.7044 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9320 7.5041 IR Inten -- 30.9679 1.0920 0.0001 Raman Activ -- 0.2763 362.0717 23.4967 Depolar (P) -- 0.7453 0.0785 0.7500 Depolar (U) -- 0.8541 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 4 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 7 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 8 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 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 -0.37 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 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 13 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.31 14 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8099 3396.7555 3403.5865 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5727 7.6026 IR Inten -- 1.5790 12.5527 40.1310 Raman Activ -- 36.0913 92.0429 97.7258 Depolar (P) -- 0.7500 0.7500 0.6039 Depolar (U) -- 0.8571 0.8571 0.7531 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 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 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 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 13 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 14 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 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 -- 397.95601 480.09676 758.16976 X 1.00000 0.00006 0.00000 Y -0.00006 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18041 0.11424 Rotational constants (GHZ): 4.53503 3.75912 2.38039 1 imaginary frequencies ignored. Zero-point vibrational energy 398747.2 (Joules/Mol) 95.30288 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.44 549.77 568.70 635.85 660.86 (Kelvin) 661.56 711.15 1235.17 1245.27 1254.74 1274.89 1411.83 1561.43 1591.03 1610.43 1627.43 1670.07 1672.68 1709.58 1724.03 1753.25 2009.24 2018.76 2039.70 2048.12 2277.58 2301.72 2404.89 2427.36 2427.51 2514.31 4750.86 4752.04 4758.50 4760.87 4773.10 4783.37 4862.63 4868.54 4887.17 4897.00 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123030 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 8.939 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 0.257217D-56 -56.589700 -130.302601 Total V=0 0.185231D+14 13.267715 30.550042 Vib (Bot) 0.645938D-69 -69.189809 -159.315424 Vib (Bot) 1 0.130362D+01 0.115152 0.265148 Vib (Bot) 2 0.472479D+00 -0.325618 -0.749762 Vib (Bot) 3 0.452488D+00 -0.344393 -0.792994 Vib (Bot) 4 0.390564D+00 -0.408308 -0.940163 Vib (Bot) 5 0.370512D+00 -0.431197 -0.992868 Vib (Bot) 6 0.369972D+00 -0.431831 -0.994328 Vib (Bot) 7 0.334201D+00 -0.475992 -1.096012 Vib (V=0) 0.465164D+01 0.667606 1.537219 Vib (V=0) 1 0.189622D+01 0.277889 0.639863 Vib (V=0) 2 0.118792D+01 0.074788 0.172205 Vib (V=0) 3 0.117435D+01 0.069797 0.160713 Vib (V=0) 4 0.113446D+01 0.054789 0.126157 Vib (V=0) 5 0.112232D+01 0.050116 0.115396 Vib (V=0) 6 0.112200D+01 0.049991 0.115109 Vib (V=0) 7 0.110141D+01 0.041948 0.096589 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136242D+06 5.134312 11.822189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057145 -0.000028939 -0.000020130 2 6 0.000094353 0.000069560 -0.000025078 3 6 -0.000050628 0.000026733 -0.000001842 4 6 -0.000008018 -0.000049755 0.000030099 5 6 0.000039345 -0.000009432 0.000019181 6 6 -0.000000305 -0.000022567 -0.000001590 7 1 -0.000008256 0.000005061 0.000007167 8 1 0.000019061 0.000008206 0.000017940 9 1 0.000003128 -0.000023688 0.000010436 10 1 -0.000005609 -0.000005437 -0.000010185 11 1 -0.000003580 -0.000007048 0.000004387 12 1 -0.000015971 0.000011831 -0.000013446 13 1 0.000002538 0.000003077 -0.000009512 14 1 -0.000005222 0.000009368 -0.000011839 15 1 0.000001796 0.000005868 -0.000001040 16 1 -0.000005487 0.000007162 0.000005452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094353 RMS 0.000025427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042092 RMS 0.000009939 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 --- -0.07806 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04923 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06457 0.06622 0.06645 0.06915 0.07538 Eigenvalues --- 0.08521 0.08742 0.10158 0.13076 0.13197 Eigenvalues --- 0.14245 0.16302 0.22104 0.38560 0.38612 Eigenvalues --- 0.38964 0.39087 0.39274 0.39608 0.39766 Eigenvalues --- 0.39802 0.39880 0.40184 0.40264 0.48017 Eigenvalues --- 0.48500 0.577741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.14999 -0.00162 -0.00367 0.15000 0.00000 R6 R7 R8 R9 R10 1 -0.55518 0.00366 0.00161 0.15000 0.00162 R11 R12 R13 R14 R15 1 0.00367 -0.15002 0.00000 -0.00367 -0.00162 R16 A1 A2 A3 A4 1 0.55520 0.04025 0.04818 0.01236 -0.00002 A5 A6 A7 A8 A9 1 0.01821 -0.01819 0.09567 -0.04818 -0.04022 A10 A11 A12 A13 A14 1 0.10167 0.00076 -0.01236 0.09560 0.00081 A15 A16 A17 A18 A19 1 0.10170 -0.04026 -0.04817 -0.01238 0.00001 A20 A21 A22 A23 A24 1 -0.01820 0.01819 0.04820 0.04027 0.01239 A25 A26 A27 A28 A29 1 -0.09567 -0.00083 -0.10163 -0.09558 -0.10175 A30 D1 D2 D3 D4 1 -0.00083 -0.09739 -0.09367 0.11371 0.11743 D5 D6 D7 D8 D9 1 -0.04828 0.11375 -0.09731 -0.04460 0.11743 D10 D11 D12 D13 D14 1 -0.09363 -0.00004 0.00577 -0.00487 0.00483 D15 D16 D17 D18 D19 1 0.01064 0.00000 -0.00582 -0.00001 -0.01065 D20 D21 D22 D23 D24 1 0.04825 0.04457 0.09730 0.09361 -0.11373 D25 D26 D27 D28 D29 1 -0.11742 -0.11377 0.09730 -0.11749 0.09358 D30 D31 D32 D33 D34 1 -0.04828 -0.04457 -0.00001 -0.00484 0.00581 D35 D36 D37 D38 D39 1 -0.00581 -0.01065 0.00001 0.00483 -0.00001 D40 D41 D42 1 0.01064 0.04825 0.04453 Angle between quadratic step and forces= 57.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022653 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00002 0.00000 0.00002 0.00002 2.61055 R2 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R4 2.61059 -0.00004 0.00000 -0.00003 -0.00003 2.61055 R5 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R6 4.04380 0.00003 0.00000 0.00018 0.00018 4.04398 R7 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.61058 -0.00002 0.00000 -0.00003 -0.00003 2.61055 R10 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.61062 0.00000 0.00000 -0.00007 -0.00006 2.61055 R13 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04342 0.00002 0.00000 0.00057 0.00057 4.04398 A1 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A2 2.07456 -0.00001 0.00000 -0.00017 -0.00017 2.07439 A3 2.00145 0.00001 0.00000 0.00020 0.00020 2.00165 A4 2.12371 0.00001 0.00000 0.00008 0.00008 2.12379 A5 2.05001 -0.00001 0.00000 -0.00011 -0.00011 2.04989 A6 2.05003 -0.00001 0.00000 -0.00014 -0.00014 2.04989 A7 1.80425 0.00001 0.00000 0.00017 0.00017 1.80442 A8 2.07448 0.00000 0.00000 -0.00009 -0.00009 2.07439 A9 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A10 1.59514 -0.00001 0.00000 -0.00002 -0.00002 1.59512 A11 1.76423 0.00000 0.00000 -0.00017 -0.00017 1.76406 A12 2.00159 0.00001 0.00000 0.00006 0.00006 2.00165 A13 1.80451 0.00000 0.00000 -0.00009 -0.00009 1.80442 A14 1.76425 -0.00001 0.00000 -0.00019 -0.00019 1.76406 A15 1.59510 0.00000 0.00000 0.00003 0.00003 1.59512 A16 2.08819 0.00000 0.00000 -0.00009 -0.00009 2.08810 A17 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A18 2.00149 0.00001 0.00000 0.00016 0.00016 2.00165 A19 2.12361 0.00001 0.00000 0.00018 0.00018 2.12379 A20 2.04994 0.00000 0.00000 -0.00004 -0.00004 2.04989 A21 2.05007 -0.00002 0.00000 -0.00017 -0.00017 2.04989 A22 2.07427 0.00000 0.00000 0.00012 0.00012 2.07439 A23 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A24 2.00153 0.00000 0.00000 0.00012 0.00012 2.00165 A25 1.80432 0.00000 0.00000 0.00010 0.00010 1.80442 A26 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A27 1.59533 0.00000 0.00000 -0.00020 -0.00020 1.59512 A28 1.80459 0.00000 0.00000 -0.00017 -0.00017 1.80442 A29 1.59515 0.00000 0.00000 -0.00003 -0.00003 1.59512 A30 1.76424 0.00000 0.00000 -0.00018 -0.00018 1.76406 D1 3.07231 -0.00001 0.00000 -0.00037 -0.00037 3.07194 D2 0.30360 0.00001 0.00000 0.00019 0.00019 0.30379 D3 -0.60076 -0.00001 0.00000 -0.00023 -0.00023 -0.60100 D4 2.91371 0.00001 0.00000 0.00032 0.00032 2.91404 D5 -1.13029 0.00002 0.00000 0.00014 0.00014 -1.13015 D6 0.60080 0.00001 0.00000 0.00019 0.00019 0.60100 D7 -3.07216 0.00002 0.00000 0.00022 0.00022 -3.07194 D8 1.63842 0.00000 0.00000 -0.00041 -0.00041 1.63801 D9 -2.91367 -0.00001 0.00000 -0.00036 -0.00036 -2.91404 D10 -0.30346 -0.00001 0.00000 -0.00033 -0.00033 -0.30379 D11 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D12 -2.17116 0.00000 0.00000 0.00046 0.00046 -2.17070 D13 2.09637 0.00000 0.00000 0.00032 0.00032 2.09669 D14 -2.09700 0.00000 0.00000 0.00032 0.00032 -2.09669 D15 2.01526 0.00001 0.00000 0.00054 0.00054 2.01580 D16 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D17 2.17042 0.00000 0.00000 0.00028 0.00028 2.17070 D18 -0.00050 0.00001 0.00000 0.00050 0.00050 0.00000 D19 -2.01615 0.00000 0.00000 0.00036 0.00036 -2.01580 D20 1.13011 0.00000 0.00000 0.00003 0.00003 1.13015 D21 -1.63818 0.00001 0.00000 0.00018 0.00018 -1.63801 D22 3.07225 -0.00001 0.00000 -0.00031 -0.00031 3.07194 D23 0.30396 0.00000 0.00000 -0.00017 -0.00017 0.30379 D24 -0.60102 0.00000 0.00000 0.00003 0.00003 -0.60100 D25 2.91387 0.00001 0.00000 0.00017 0.00017 2.91404 D26 0.60138 0.00000 0.00000 -0.00038 -0.00038 0.60100 D27 -3.07202 0.00001 0.00000 0.00008 0.00008 -3.07194 D28 -2.91354 -0.00001 0.00000 -0.00050 -0.00050 -2.91404 D29 -0.30375 0.00000 0.00000 -0.00004 -0.00004 -0.30379 D30 1.13062 -0.00002 0.00000 -0.00047 -0.00047 1.13015 D31 -1.63809 0.00000 0.00000 0.00009 0.00009 -1.63801 D32 -0.00037 0.00001 0.00000 0.00037 0.00037 0.00000 D33 -2.09697 0.00001 0.00000 0.00028 0.00028 -2.09669 D34 2.17051 0.00000 0.00000 0.00019 0.00019 2.17070 D35 -2.17101 0.00001 0.00000 0.00031 0.00031 -2.17070 D36 2.01557 0.00000 0.00000 0.00023 0.00023 2.01580 D37 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D38 2.09654 -0.00001 0.00000 0.00015 0.00015 2.09669 D39 -0.00006 -0.00001 0.00000 0.00006 0.00006 0.00000 D40 -2.01576 -0.00001 0.00000 -0.00003 -0.00003 -2.01580 D41 -1.12986 0.00000 0.00000 -0.00029 -0.00029 -1.13015 D42 1.63841 0.00000 0.00000 -0.00040 -0.00040 1.63801 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-5.404294D-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(1,8) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,12) 1.074 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0742 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1397 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.639 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8635 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.6744 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6798 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.4568 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4583 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3759 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8589 -DE/DX = 0.0 ! ! A9 A(2,3,11) 119.6371 -DE/DX = 0.0 ! ! A10 A(4,3,10) 91.3948 -DE/DX = 0.0 ! ! A11 A(4,3,11) 101.0831 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.6828 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3906 -DE/DX = 0.0 ! ! A14 A(3,4,12) 101.0841 -DE/DX = 0.0 ! ! A15 A(3,4,13) 91.3922 -DE/DX = 0.0 ! ! A16 A(5,4,12) 119.6447 -DE/DX = 0.0 ! ! A17 A(5,4,13) 118.849 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.6772 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6739 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4527 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.4601 -DE/DX = 0.0 ! ! A22 A(5,6,15) 118.8469 -DE/DX = 0.0 ! ! A23 A(5,6,16) 119.6411 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6792 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3797 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0719 -DE/DX = 0.0 ! ! A27 A(6,1,8) 91.4055 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3955 -DE/DX = 0.0 ! ! A29 A(1,6,15) 91.3954 -DE/DX = 0.0 ! ! A30 A(1,6,16) 101.0836 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0306 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 17.3951 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -34.4211 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 166.9433 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7609 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 34.4235 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -176.022 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 93.8744 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -166.9413 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -17.3868 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0139 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -124.3984 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 120.1132 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -120.1495 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 115.466 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -0.0224 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 124.3559 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -0.0286 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -115.517 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7508 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -93.861 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 176.0272 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 17.4154 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -34.436 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 166.9522 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 34.4565 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -176.0138 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -166.9333 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -17.4036 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7798 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) -93.8558 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.0212 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) -120.1477 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) 124.3612 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3899 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) 115.4836 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) -0.0076 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) 120.123 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) -0.0036 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) -115.4947 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7363 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 93.8739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.0406175841,-0.5206067188,0.1681583518|C,0.1298767898,0.3475238 714,1.2291179994|C,1.2273132358,0.2658683944,2.0642256903|C,0.98593766 21,-1.6362692268,3.0143446422|C,-0.1837340971,-2.1229225023,2.46346674 19|C,-0.2824209377,-2.4223755861,1.1184488514|H,-0.936788707,-0.469215 818,-0.4214001565|H,0.8264945775,-0.8667148996,-0.3631804428|H,-0.7453 530069,0.8471974671,1.607111122|H,2.172911481,-0.0315082643,1.65021179 53|H,1.2953691726,0.9153459859,2.9168063636|H,1.0079405419,-1.35388766 74,4.0502737025|H,1.9254506494,-1.9802379742,2.6231855827|H,-1.0988368 007,-1.9387653723,2.9994098575|H,0.5787306454,-2.8151793315,0.61037291 97|H,-1.2252595871,-2.7377249498,0.7123052537||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6028024|RMSD=1.319e-009|RMSF=2.543e-005|ZeroPoint= 0.1518748|Thermal=0.1575033|Dipole=0.0525881,-0.0198794,-0.0269783|Dip oleDeriv=0.1044861,0.1413533,-0.0647893,-0.0627655,0.0032039,-0.030609 2,0.0350852,-0.0785213,0.0854077,0.0402514,-0.2987503,0.0491298,-0.092 3797,-0.3660483,0.18402,-0.0365423,0.3219296,-0.1808378,0.0475044,0.13 21692,-0.0766733,-0.0066228,0.0542181,0.0988895,-0.0342304,-0.0824842, 0.0911897,0.0126407,-0.1397715,0.039305,-0.0041041,0.1020756,-0.082475 5,-0.0092563,0.0997719,0.0788,0.0890135,0.0909321,-0.1455435,-0.115329 ,-0.5136083,0.2602966,-0.0599809,0.1221468,-0.082523,0.0841853,-0.1368 636,0.0846413,0.0703781,0.1225751,-0.0092946,-0.0090962,0.0378762,-0.0 133424,-0.0311461,0.0251691,-0.0799709,0.0444726,0.0842787,0.0370713,- 0.0783353,0.0116715,-0.0383306,-0.0515692,0.031913,0.0764573,0.0552042 ,0.0780055,-0.0193362,0.0101996,-0.0198215,-0.0153657,-0.0641164,0.138 6891,0.0118596,0.0568558,0.0786737,-0.0542356,0.0457956,-0.108927,0.05 42062,-0.068114,-0.0070508,0.0270293,0.0319256,0.0458221,-0.0694101,0. 0674557,-0.0272408,0.0334355,0.039147,-0.0249812,-0.0114086,-0.04228,- 0.0276524,-0.1153578,-0.0138821,-0.0885619,0.0033349,0.0508831,0.01671 71,-0.0099321,0.0225562,0.083874,0.0056176,-0.0303372,-0.0183308,-0.11 99878,-0.0562281,0.0585872,0.0049914,0.0626544,0.0656332,0.005107,0.05 0803,-0.0480226,0.0015793,-0.0865087,-0.0270309,0.0956081,0.0548392,0. 146086,-0.0808261,0.0616711,-0.0260304,0.0091673,-0.053771,0.0649737,0 .0511157,-0.0014356,0.0288605,-0.0643892,0.0311677,-0.0529101,0.035909 6,-0.0566581,-0.0660555,-0.0518197,-0.0739694,0.0140028,-0.0650677,-0. 0305172,-0.0425454,0.0573572|Polar=57.1092252,5.4419791,63.4612532,9.1 995922,0.8287868,67.7365227|PolarDeriv=-0.9038231,1.9936279,0.9315075, 2.4573322,-0.4770392,1.3276726,-4.5499209,1.9366512,7.0557674,-3.04254 31,1.4114801,7.7660859,1.7928758,0.7357125,-1.282624,-1.7490746,4.7532 435,-7.5838383,3.8092617,-3.4703394,-2.8896703,-1.0573172,-3.0432022,- 0.499257,-0.607723,-1.904953,4.5487993,1.150256,-4.7344961,-0.4511907, 2.06544,-0.7793373,-6.4689463,4.2014435,-3.3950963,2.654437,-2.462505, 4.2906014,5.6791346,0.4963187,2.4225152,-0.2745246,7.3002609,3.7398899 ,5.5218632,2.5262687,-3.8965666,-1.5878468,-2.1037587,-1.3364865,-0.40 7501,-3.2459314,3.1897424,-2.1835437,-5.1942234,-1.4535632,-1.0864582, 1.0135284,-1.7664785,6.4170689,-4.7111487,-1.4316647,-5.8250366,-5.551 6101,4.1088136,-0.27097,3.236918,-1.5867493,1.5202845,1.5223422,-4.273 2797,1.5521541,4.7970896,0.1921047,0.3174769,-1.6318104,1.9239924,-5.5 750234,0.9632196,0.4999105,-2.090229,3.9800059,4.2422219,-2.374751,2.8 915413,4.8511171,4.574541,0.8104329,-0.4670415,-5.7179096,0.0925191,1. 1264467,-1.1172684,2.9884545,-0.7503504,-0.4312542,3.9281455,-2.538301 8,-11.2677995,-0.3017263,-1.7731292,-4.4663601,-3.8932399,-3.200519,0. 495431,-1.3947412,-0.6477976,7.3564495,-4.735334,0.7185067,-0.5078132, -3.9010666,0.7744298,-3.2114405,0.503856,-1.4993353,0.0043416,0.694135 3,-1.0424083,-0.5898811,-2.1415371,0.612509,0.3261198,-3.1167398,0.442 7174,-4.6646729,3.0229403,-0.4888868,0.1615634,-3.0606871,0.5131001,2. 5629517,0.4107048,0.8056012,-1.3474638,0.4773152,-1.2106482,-1.9133627 ,-1.5341236,0.2526313,0.625515,1.7902044,-0.5577032,-4.4390997,-4.7479 164,3.4995212,-2.5169112,1.0328414,-0.7038308,-0.3255528,1.3301909,-2. 1823603,2.9409644,0.0246094,0.8784578,0.3182976,1.3601059,-1.1977959,1 .2432761,-1.4839287,1.1468354,0.5684709,7.2991434,0.9126449,0.1683346, -1.0704978,0.2556913,0.4996787,-1.2883629,1.0728463,-0.4140285,-0.3967 395,0.4572896,0.2314409,-1.6566547,0.122313,0.3798546,2.1574816,0.1560 564,-0.754154,1.275746,1.3476626,0.0730559,1.1432431,0.5344403,0.24611 75,-0.0930539,0.7911567,4.3863187,0.6903317,3.7196634,1.8594755,0.8472 543,1.2921395,3.1781547,1.2821741,3.3102343,4.5237806,0.9733998,-0.165 3655,-0.0596344,1.8493754,0.0549126,0.2676967,0.4134261,0.1558384,1.15 12652,0.6342906,1.1975184,1.2919177,0.2757935,0.0362296,-0.1944711,1.2 671765,0.5026246,10.1149695,6.4354788,-2.3042405,0.8509474,0.7369011,- 0.1701696,0.5666797,-1.2054866,2.4134281,-1.0967034,0.4385664,-0.57856 84,-0.0460859,-1.4731776,0.2528946,-0.704074,1.1435922,-0.171019,0.581 3127,-5.8981611,-0.5918756,-0.0935162,3.3152803,0.2308145,-2.0073417,1 .0411924,-1.204607,0.0426637,-0.9679567,0.5206871,0.2820631,2.063119,0 .3350006,-0.0926521,-2.3703087,-0.2063857,2.8149487,2.2618813,-2.27879 02,1.9402803,-1.8927766,1.3283806,1.4344639,-1.5301387,1.6822787,-2.21 8721,0.3424974,-1.912816,0.0254104,-0.3663623,0.4143506,-1.7500101,1.1 364076,-2.119638,-2.7955152,-6.0254969,-3.3280549,-1.8510286,-2.419119 3,-1.1272061,-0.9979354,-1.9051615,-2.3363789,-1.3920016,-0.6977009,-1 .3874992,-0.0742427,-1.3641939,-0.8040098,-1.4428978,-1.9505307,-1.663 493,-2.0277896|HyperPolar=-10.7701413,-16.9818346,-5.5110106,14.358493 7,-30.4244423,8.3542051,8.3424736,-5.1145186,10.7990149,33.0158002|PG= C01 [X(C6H10)]|NImag=1||0.70063231,-0.11867278,0.21823019,0.07583875,0 .25429160,0.65526344,-0.12115261,0.05925699,-0.02086906,0.70941383,0.0 0321791,-0.15220327,-0.17696484,-0.14341015,0.42679225,-0.01900630,-0. 09021181,-0.29704231,0.07589610,0.22337887,0.59060008,-0.00895947,-0.0 4902732,-0.01728851,-0.31517789,0.03975090,-0.11791078,0.73720305,-0.0 1098862,0.07914158,-0.00648103,-0.01776973,-0.10265314,-0.08676467,-0. 06150137,0.27498623,-0.05039998,-0.08386950,-0.03680495,-0.11545686,-0 .00099966,-0.15252462,0.07190426,0.30336052,0.56185271,-0.01014700,-0. 06576640,-0.00576904,0.03158993,0.01681627,0.04841194,-0.03820408,0.05 625898,-0.04805175,0.74272262,-0.01871183,-0.10063039,-0.01276439,0.06 052902,0.01609094,0.09829773,-0.03786987,0.08547192,-0.08844131,-0.047 04649,0.15736155,-0.00250610,0.01000594,0.00102522,-0.01007049,0.00048 889,-0.02261156,0.00720810,-0.02353595,-0.00264370,0.04677641,0.220524 52,0.67392735,0.00793456,0.06332314,-0.00015480,-0.02590897,-0.0188988 6,-0.05146088,0.01707169,-0.05415286,0.04766278,-0.33035872,-0.0320388 0,-0.11425300,0.75874571,0.00364070,0.02350271,0.00803829,-0.03120029, -0.03557860,-0.01187761,0.00869116,-0.04969959,0.03676221,-0.06023042, -0.06258327,-0.06806687,0.04157364,0.27817626,0.01874963,0.11280140,-0 .00636333,-0.04633067,-0.02012015,-0.07521049,0.02744378,-0.06588058,0 .05770155,-0.05308858,0.01021615,-0.17738543,-0.03387214,0.16112776,0. 68974651,-0.01884527,0.00993420,-0.00211133,-0.00529609,-0.00274551,-0 .00382479,0.00209151,-0.00437453,-0.00181516,0.00123528,-0.01245778,-0 .04336073,-0.13491852,-0.00661167,-0.01902397,0.73175950,0.01310670,0. 08090496,-0.00172965,-0.04329439,-0.04625896,-0.05515316,0.02383476,-0 .04089082,0.04194674,0.02893103,0.04845213,-0.01889241,-0.03332982,-0. 10523394,-0.15165507,0.00430795,0.22543846,-0.01967734,-0.12748821,-0. 01743531,0.05334712,0.04479227,0.07661635,-0.03630482,0.06950965,-0.07 094835,-0.06971295,-0.09713677,-0.01631127,0.04157112,-0.07237676,-0.3 3013136,0.01958556,0.29077073,0.61675506,-0.28194491,0.01881946,-0.142 10683,-0.00224988,0.00090690,-0.00087624,0.00290386,-0.00129009,0.0008 2763,0.00151426,0.00275616,-0.00006440,-0.00114046,-0.00105094,-0.0023 8593,0.00100009,-0.00262461,0.00503673,0.29620156,0.02725059,-0.042966 73,0.00390917,-0.02938359,0.00371318,-0.02192305,0.00472344,-0.0032746 2,-0.00212220,0.00328184,0.00513859,0.00038414,-0.00224000,-0.00174911 ,-0.00521374,0.00669913,-0.00695763,0.01134376,-0.01746256,0.04865564, -0.14286139,-0.01080504,-0.15318895,-0.02201444,0.00782892,-0.00646828 ,-0.00192583,-0.00358350,-0.00465891,-0.00195501,-0.00397648,0.0000573 1,0.00157038,0.00142065,0.00372072,-0.00412298,0.00319750,-0.00766304, 0.15582657,0.00399191,0.15635865,-0.26791184,0.08931174,0.11872341,0.0 0604842,-0.00249987,-0.00604388,0.00121008,-0.00163797,0.00055500,0.00 079025,0.00104363,0.00039245,0.00015319,-0.00034065,-0.00163502,-0.003 45334,-0.00088691,0.00340275,-0.01939351,0.00873195,0.01573448,0.27835 921,0.08065654,-0.06070584,-0.05247009,0.01777648,-0.01302055,-0.02574 649,0.00332851,-0.01002308,0.01059054,0.00677976,0.00863783,-0.0003065 7,-0.00556656,-0.00299471,-0.00989030,-0.00874480,-0.01418956,0.019464 14,0.00089536,0.00048105,-0.00108451,-0.09246862,0.08837282,0.11455001 ,-0.07056184,-0.13707429,0.03072185,-0.00535506,-0.00226391,-0.0013373 0,0.00685429,-0.00441630,-0.00402856,-0.00558709,0.00012084,0.00322773 ,0.00232304,0.00635866,0.00662356,0.00667368,-0.01245003,-0.01687189,0 .00654916,0.01260529,-0.12876357,0.06442052,0.13683158,0.00653031,-0.0 0352674,-0.00519381,-0.26126414,0.11635311,0.07857676,-0.02370684,0.01 425021,0.01400616,0.00039983,0.00053246,-0.00003519,-0.00063074,0.0004 8908,-0.00028957,-0.00003993,0.00000122,0.00051439,0.00086627,-0.00111 653,0.00111060,0.00119061,0.00060139,-0.00200184,0.27757780,0.02197472 ,-0.00744691,-0.01225120,0.10810859,-0.11764018,-0.05318564,0.00257472 ,0.00318501,-0.00129972,0.00015625,0.00157191,0.00014195,-0.00046697,0 .00209860,-0.00087315,-0.00062636,0.00092689,-0.00027993,-0.00192096,- 0.00293820,0.00256815,-0.00058216,0.00304595,-0.00528099,-0.12823829,0 .11506454,0.02719533,-0.01355656,-0.00861534,0.08199300,-0.05869950,-0 .10206574,-0.02411334,0.00925178,0.01099642,0.00068854,-0.00006138,0.0 0002907,0.00010608,-0.00151337,-0.00020535,0.00020686,-0.00074784,0.00 111594,0.00080345,0.00336629,-0.00078148,-0.00174804,-0.00756618,-0.00 089809,-0.08206364,0.06926318,0.10145573,0.00101884,-0.00264212,0.0010 3642,-0.02213324,0.01187645,0.01789751,-0.30146136,0.08227694,0.095702 69,-0.00568270,-0.00208031,0.00265023,0.00219372,0.00074287,0.00171455 ,-0.00026808,0.00111332,-0.00225235,0.00069337,0.00056752,-0.00053566, 0.00022806,-0.00097651,-0.00092103,-0.00226875,0.00042243,-0.00380256, 0.31954659,-0.00359443,-0.01487120,0.00071917,0.01465502,0.00480248,0. 01057172,0.06743414,-0.06032991,-0.05539006,-0.01614148,-0.01866737,0. 00999843,0.00711699,0.00475477,0.00925400,0.00036489,0.00511379,-0.010 56117,0.00029212,0.00022817,-0.00013577,-0.00057500,0.00229922,-0.0008 1159,0.00271876,0.00631413,-0.00246731,-0.08957197,0.07609394,0.001262 18,0.00714306,0.00061578,-0.02843111,0.00558728,0.00809060,0.10962656, -0.05301280,-0.10389418,0.00851816,0.00813734,-0.00574352,-0.00362213, -0.00219483,-0.00343083,0.00010008,-0.00194068,0.00470832,0.00017319,- 0.00000244,0.00008055,0.00059724,-0.00046937,-0.00012144,-0.00499171,- 0.00242532,-0.00070604,-0.10764884,0.04363550,0.10791846,-0.00471658,- 0.00020772,-0.00400980,0.00441626,-0.02148890,-0.02168041,-0.06970011, -0.00026049,-0.01638374,-0.00269126,-0.00406187,-0.00165648,0.00183739 ,0.00073922,0.00194555,-0.00024964,0.00187762,-0.00232747,0.00020694,- 0.00055573,-0.00153354,0.00018385,-0.00006792,-0.00054808,0.00073288,- 0.00142897,0.00116812,0.00526047,0.01968935,0.02454751,0.06411704,0.00 140704,-0.00172399,-0.00301473,0.00678577,0.00969032,0.01307993,-0.010 04290,-0.15958926,-0.17078028,-0.00390573,-0.01299773,-0.00525219,0.00 391248,0.00203164,0.00390901,-0.00063061,0.00284428,-0.00523222,0.0004 6871,0.00023711,-0.00018024,0.00025014,0.00000363,-0.00045159,-0.00205 641,-0.00316586,0.00231172,-0.00147196,-0.00366837,-0.00588077,0.00584 564,0.16684466,-0.00442032,0.00354772,0.00141554,0.00030037,-0.0180081 5,-0.01910880,-0.01507276,-0.15696921,-0.24882009,0.00356451,0.0092236 3,0.00208674,-0.00283067,-0.00139254,-0.00303552,0.00038367,-0.0022008 5,0.00411221,-0.00035165,-0.00097866,-0.00035871,-0.00008556,0.0000787 5,0.00081364,0.00078723,0.00322762,-0.00042222,-0.00252984,-0.00716086 ,-0.00789324,0.02034541,0.17011710,0.27023902,-0.00036618,-0.00122475, 0.00032335,0.00075064,0.00039312,0.00070028,-0.00139351,0.00026850,-0. 00070359,-0.06959201,-0.00107227,0.00172917,0.00527152,-0.00652365,-0. 03473311,-0.00560312,-0.00171846,-0.00205344,0.00004862,-0.00001797,-0 .00004431,0.00003005,0.00015482,-0.00017361,-0.00006426,-0.00002859,0. 00002471,0.00019024,0.00000039,0.00004309,0.00044874,-0.00032765,0.000 24961,0.06517061,0.00213521,0.00737030,0.00118829,-0.00477014,-0.00160 889,-0.00546818,0.00285008,-0.00623540,0.01595385,0.00452009,-0.057655 20,-0.08079155,-0.00320050,-0.00453756,-0.02381783,-0.00368115,0.00133 937,0.00492487,-0.00016154,-0.00053991,0.00034370,-0.00021159,-0.00075 958,0.00047716,0.00003184,-0.00025380,0.00000890,-0.00027155,-0.000104 50,0.00017273,0.00059319,0.00117208,-0.00045867,0.00365098,0.06620565, -0.00069189,-0.00205767,-0.00029511,0.00149498,0.00034183,0.00168813,- 0.00044963,0.00078147,-0.00597398,-0.00799583,-0.09354036,-0.35083713, 0.00656783,-0.00075433,-0.00572804,-0.00233019,-0.00155274,-0.00076298 ,0.00003129,0.00024131,-0.00014526,0.00005267,0.00021038,-0.00006308,- 0.00013318,0.00012301,-0.00001736,-0.00009444,0.00044862,-0.00007489,- 0.00009578,0.00045090,0.00120220,0.00576938,0.09554314,0.36979621,-0.0 0025068,0.00045210,0.00009925,0.00037750,-0.00022496,-0.00063766,-0.00 192030,-0.00117428,0.00185051,-0.29671332,0.08312336,0.09594987,-0.027 29469,0.01174315,0.01586632,0.00166136,-0.00028455,0.00163039,0.000069 16,-0.00002405,-0.00001701,0.00007557,0.00001975,-0.00013061,0.0002393 5,0.00019156,-0.00009402,0.00235460,-0.00231485,0.00004943,0.00021158, -0.00005683,-0.00027401,0.00363176,-0.00142266,-0.00175950,0.31977001, 0.00190232,0.01088392,0.00249897,-0.00715206,-0.00246785,-0.00951291,0 .01215685,-0.02229178,0.00909203,0.10287717,-0.06261642,-0.04949011,-0 .02601896,0.00312116,-0.00526648,-0.00017901,-0.00927081,0.01188627,-0 .00038565,-0.00063073,0.00050547,-0.00018890,-0.00143191,0.00108919,-0 .00016662,0.00006955,-0.00037322,0.00095596,0.00022179,0.00022068,-0.0 0008501,-0.00038322,0.00001759,0.00700679,-0.00133375,-0.00201314,-0.0 8809496,0.07899498,-0.00085468,-0.00629728,-0.00107897,0.00359025,0.00 208316,0.00561040,-0.00546539,0.01114117,-0.00588748,0.09183304,-0.053 10754,-0.10633991,-0.00782497,0.00859044,0.01492089,-0.00027586,0.0056 7336,-0.00562755,0.00020564,0.00022910,-0.00023144,-0.00002158,0.00094 103,-0.00076176,-0.00007331,-0.00022775,0.00019825,-0.00146518,0.00116 380,0.00099785,0.00007471,0.00023120,0.00018145,0.03040159,-0.01081048 ,-0.00860390,-0.10795735,0.04616924,0.10479557,0.00022386,0.00065817,0 .00021085,-0.00049149,0.00005702,-0.00020503,0.00037105,-0.00024826,0. 00016344,-0.02671859,0.00885262,0.01768742,-0.27976261,0.03851591,0.12 332027,0.00488765,-0.00176360,-0.00424406,-0.00001093,-0.00012932,0.00 013109,-0.00002377,-0.00017864,0.00003006,0.00033564,-0.00023864,-0.00 001974,0.00022311,0.00008216,-0.00015383,-0.00008523,-0.00016055,-0.00 003475,0.00132539,0.00049708,-0.00073928,-0.00328541,-0.00363547,-0.00 206513,0.30052226,0.00084095,0.00128210,-0.00026714,0.00101562,0.00168 010,-0.00168550,0.00056916,0.00050717,-0.00084094,-0.01523911,0.006878 61,0.00448823,0.04677678,-0.06176887,-0.03535385,0.00848678,0.00287195 ,-0.00292298,-0.00005212,-0.00019084,0.00002354,-0.00029263,0.00029803 ,0.00003082,-0.00019093,-0.00091818,0.00057413,-0.00013673,0.00046056, -0.00007732,0.00001211,-0.00014213,0.00008662,0.00051045,-0.00455163,0 .00194412,-0.00130319,0.00559428,-0.00401886,-0.04198370,0.04582272,-0 .00036778,0.00031545,0.00048742,-0.00060152,-0.00105136,0.00007394,0.0 0032691,-0.00074717,0.00112843,-0.01576173,0.00301520,0.01030008,0.119 89987,-0.02983927,-0.13943984,0.03493842,-0.01070083,-0.01727872,-0.00 003931,0.00010512,-0.00013340,-0.00013194,-0.00030092,0.00023340,-0.00 003979,0.00060601,-0.00006683,0.00014627,0.00003260,-0.00017717,0.0000 3225,0.00017207,-0.00010848,0.00016140,0.00269830,0.00037117,-0.003179 48,-0.00398543,0.00103100,-0.13327820,0.04031592,0.14776302,-0.0016380 9,-0.00280525,0.00088463,0.00155359,0.00020322,0.00118191,-0.00066784, 0.00130240,-0.00083381,-0.00005888,-0.00232004,-0.00032087,0.00524927, -0.00162574,-0.00031404,-0.26617709,0.08869645,0.11419863,0.00028655,0 .00005502,0.00005809,0.00230137,-0.00184703,-0.00033145,0.00007945,0.0 0015991,-0.00029533,-0.00001644,-0.00036064,0.00000030,-0.00001732,0.0 0000934,-0.00000474,0.00009276,-0.00015632,0.00015935,0.00060537,0.001 09995,-0.00043765,0.00113161,0.00060604,-0.00143168,0.27764520,0.00577 842,-0.02737446,-0.00130221,0.00598442,0.00549449,0.01017300,-0.005139 73,0.00720594,-0.00822215,-0.00644684,-0.01375580,0.00289928,0.0130821 3,0.00656740,0.01300577,0.09246021,-0.07747855,-0.08211891,0.00004617, -0.00026049,0.00034802,0.00047535,0.00023741,-0.00068389,0.00018525,0. 00032954,0.00017675,-0.00058696,-0.00187966,0.00065953,-0.00041758,-0. 00059685,0.00054504,-0.00027619,0.00080928,0.00000610,0.00017646,0.001 16573,-0.00145536,-0.00054197,0.00699145,-0.00236746,-0.09520130,0.086 51170,-0.00087901,0.01130932,-0.00110080,-0.00257763,-0.00219331,-0.00 352511,0.00219324,-0.00275815,0.00301890,0.00325676,0.00642364,0.00057 137,0.03292273,-0.01629689,-0.02107235,0.10857058,-0.06276104,-0.12198 301,-0.00027599,0.00010902,-0.00001471,-0.00113597,0.00211544,0.001037 66,-0.00017811,-0.00019184,0.00009816,0.00007174,0.00051622,-0.0002232 1,0.00009951,0.00029384,-0.00017945,-0.00025392,0.00064769,0.00010035, -0.00156526,-0.00077670,0.00063734,-0.00110393,-0.00466325,-0.00478898 ,-0.12777585,0.06235929,0.13939220,-0.00040725,0.00211727,0.00038653,- 0.00047585,-0.00030665,-0.00101851,0.00034016,-0.00095884,0.00097245,0 .00191439,0.00082201,-0.00012638,0.00155767,0.00144763,0.00263295,-0.3 0778431,-0.07796671,-0.10271428,0.00094902,-0.00037972,0.00057895,0.00 021181,-0.00036252,-0.00004526,0.00002251,-0.00005723,-0.00004941,0.00 012156,0.00020455,-0.00007013,0.00004500,-0.00002648,-0.00002650,0.000 05875,-0.00040303,0.00021420,0.00046812,-0.00009240,0.00033586,0.00135 746,0.00038054,-0.00067371,-0.02036952,-0.00957783,-0.01136891,0.32199 046,-0.00994345,-0.01339299,-0.00340022,0.00286845,0.00316768,0.006027 77,-0.00233253,0.00448976,-0.00574008,-0.00484492,-0.00069730,-0.00259 574,0.00012816,0.00389311,0.00775705,-0.08220172,-0.06761157,-0.054574 73,0.00076358,0.00105451,-0.00046230,-0.00012853,-0.00025072,0.0003141 8,0.00013221,-0.00024298,0.00003259,-0.00021737,-0.00076785,0.00044742 ,-0.00018295,-0.00055632,0.00032487,-0.00079552,0.00068353,-0.00017264 ,-0.00080603,0.00037505,-0.00030524,0.00021720,-0.00481533,0.00173177, 0.01218402,0.00603287,0.00586672,0.08515942,0.06863855,0.00406889,0.00 543343,0.00019197,-0.00099189,-0.00110921,-0.00185867,0.00116550,-0.00 116583,0.00187453,0.00331409,-0.00122292,-0.00624546,-0.03950992,-0.01 394992,-0.01044579,-0.09354371,-0.04092775,-0.10271626,0.00006773,0.00 001109,0.00082165,0.00010755,0.00001364,0.00004782,0.00000502,0.000085 61,-0.00011513,0.00003050,0.00018670,-0.00014705,0.00002222,0.00022626 ,-0.00012428,-0.00144061,-0.00061191,-0.00065633,0.00016913,-0.0000614 4,0.00015826,0.00030084,0.00236647,0.00060494,0.01526250,0.00597719,0. 00803163,0.11097216,0.04474858,0.11057817||0.00005715,0.00002894,0.000 02013,-0.00009435,-0.00006956,0.00002508,0.00005063,-0.00002673,0.0000 0184,0.00000802,0.00004975,-0.00003010,-0.00003934,0.00000943,-0.00001 918,0.00000030,0.00002257,0.00000159,0.00000826,-0.00000506,-0.0000071 7,-0.00001906,-0.00000821,-0.00001794,-0.00000313,0.00002369,-0.000010 44,0.00000561,0.00000544,0.00001019,0.00000358,0.00000705,-0.00000439, 0.00001597,-0.00001183,0.00001345,-0.00000254,-0.00000308,0.00000951,0 .00000522,-0.00000937,0.00001184,-0.00000180,-0.00000587,0.00000104,0. 00000549,-0.00000716,-0.00000545|||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 12:45:11 2011.