Entering Link 1 = C:\G03W\l1.exe PID= 3660. 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 22-Mar-2010 ****************************************** %chk=boat_opt_Q2_should_fail.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=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=1,18=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 H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 9 B10 1 A9 4 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 7 B13 4 A12 1 D11 0 H 14 B14 7 A13 4 D12 0 H 14 B15 7 A14 4 D13 0 Variables: B1 1.08475 B2 1.0855 B3 1.55315 B4 1.0855 B5 1.08475 B6 1.50882 B7 1.07694 B8 1.50882 B9 1.07694 B10 1.31617 B11 1.07336 B12 1.07466 B13 1.31617 B14 1.07466 B15 1.07336 A1 107.73065 A2 109.40831 A3 108.33096 A4 109.40831 A5 111.34357 A6 115.51201 A7 111.34357 A8 115.51201 A9 124.80129 A10 121.86076 A11 121.82407 A12 124.80129 A13 121.82407 A14 121.86076 D1 -117.56344 D2 -62.81395 D3 180. D4 58.22579 D5 -64.26853 D6 180. D7 64.26853 D8 -114.65275 D9 179.08483 D10 -1.1688 D11 114.65275 D12 1.1688 D13 -179.08483 ---------------------- boat_opt_1_should)fail ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 4 B6 1 A5 3 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 7 A7 4 D6 0 H 9 B9 1 A8 7 D7 0 C 9 B10 1 A9 7 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 1 B13 3 A12 2 D11 0 H 14 B14 1 A13 2 D12 0 H 14 B15 1 A14 15 D13 0 Variables: B1 1.07466 B2 1.07336 B3 5.93578 B4 1.07336 B5 1.07466 B6 1.31617 B7 1.07694 B8 1.31617 B9 1.07694 B10 1.50882 B11 1.0855 B12 1.08475 B13 3.54221 B14 1.08475 B15 1.0855 A1 116.31471 A2 145.95933 A3 145.95933 A4 95.25562 A5 29.37288 A6 119.67804 A7 37.05054 A8 119.67804 A9 124.80129 A10 109.964 A11 109.97709 A12 140.09298 A13 102.2668 A14 75.78739 D1 156.15336 D2 180. D3 21.3414 D4 -135.03242 D5 -152.03403 D6 0. D7 152.03403 D8 -26.84544 D9 -125.26785 D10 -6.79067 D11 144.22265 D12 176.11931 D13 -105.45195 Iteration 1 RMS(Cart)= 0.14888784 RMS(Int)= 0.64592184 Iteration 2 RMS(Cart)= 0.13963266 RMS(Int)= 0.56960428 Iteration 3 RMS(Cart)= 0.11936180 RMS(Int)= 0.49922063 Iteration 4 RMS(Cart)= 0.09299715 RMS(Int)= 0.43531949 Iteration 5 RMS(Cart)= 0.08130606 RMS(Int)= 0.37629169 Iteration 6 RMS(Cart)= 0.07498697 RMS(Int)= 0.32147313 Iteration 7 RMS(Cart)= 0.07113704 RMS(Int)= 0.27075419 Iteration 8 RMS(Cart)= 0.06735254 RMS(Int)= 0.22502804 Iteration 9 RMS(Cart)= 0.06210836 RMS(Int)= 0.18607331 Iteration 10 RMS(Cart)= 0.05573140 RMS(Int)= 0.15469450 Iteration 11 RMS(Cart)= 0.05038051 RMS(Int)= 0.13173452 Iteration 12 RMS(Cart)= 0.03388568 RMS(Int)= 0.11754188 Iteration 13 RMS(Cart)= 0.02797453 RMS(Int)= 0.10772085 Iteration 14 RMS(Cart)= 0.02664442 RMS(Int)= 0.10114332 Iteration 15 RMS(Cart)= 0.02578989 RMS(Int)= 0.09765041 Iteration 16 RMS(Cart)= 0.01910811 RMS(Int)= 0.09691247 Iteration 17 RMS(Cart)= 0.00077821 RMS(Int)= 0.09691794 Iteration 18 RMS(Cart)= 0.00021814 RMS(Int)= 0.09691891 Iteration 19 RMS(Cart)= 0.00006702 RMS(Int)= 0.09691877 Iteration 20 RMS(Cart)= 0.00002290 RMS(Int)= 0.09691857 Iteration 21 RMS(Cart)= 0.00000820 RMS(Int)= 0.09691847 Iteration 22 RMS(Cart)= 0.00000301 RMS(Int)= 0.09691842 Iteration 23 RMS(Cart)= 0.00000112 RMS(Int)= 0.09691840 Iteration 24 RMS(Cart)= 0.00000042 RMS(Int)= 0.09691839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 3.7716 1.5531 5.9358 estimate D2E/DX2 ! ! R4 R(1,9) 1.3753 1.5088 1.3162 estimate D2E/DX2 ! ! R5 R(4,5) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R6 R(4,6) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R7 R(4,7) 1.3753 1.5088 1.3162 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.3753 1.3162 1.5088 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3753 1.3162 1.5088 estimate D2E/DX2 ! ! R12 R(11,12) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R13 R(11,13) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R14 R(14,15) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R15 R(14,16) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R16 R(11,14) 3.7716 5.9358 1.5531 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.4398 107.7307 116.3147 estimate D2E/DX2 ! ! A2 A(2,1,4) 99.7389 109.4083 95.2556 estimate D2E/DX2 ! ! A3 A(2,1,9) 129.7774 109.9771 121.8241 estimate D2E/DX2 ! ! A4 A(3,1,4) 137.3132 108.331 145.9593 estimate D2E/DX2 ! ! A5 A(3,1,9) 112.3636 109.964 121.8608 estimate D2E/DX2 ! ! A6 A(4,1,9) 55.8319 111.3436 29.3729 estimate D2E/DX2 ! ! A7 A(1,4,5) 137.3132 108.331 145.9593 estimate D2E/DX2 ! ! A8 A(1,4,6) 99.7389 109.4083 95.2556 estimate D2E/DX2 ! ! A9 A(1,4,7) 55.8319 111.3436 29.3729 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.4398 107.7307 116.3147 estimate D2E/DX2 ! ! A11 A(5,4,7) 112.3636 109.964 121.8608 estimate D2E/DX2 ! ! A12 A(6,4,7) 129.7774 109.9771 121.8241 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.4463 115.512 119.678 estimate D2E/DX2 ! ! A14 A(4,7,14) 121.0298 124.8013 124.8013 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.4463 119.678 115.512 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.4463 115.512 119.678 estimate D2E/DX2 ! ! A17 A(1,9,11) 121.0298 124.8013 124.8013 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.4463 119.678 115.512 estimate D2E/DX2 ! ! A19 A(9,11,12) 112.3636 121.8608 109.964 estimate D2E/DX2 ! ! A20 A(9,11,13) 129.7774 121.8241 109.9771 estimate D2E/DX2 ! ! A21 A(12,11,13) 113.4399 116.3147 107.7307 estimate D2E/DX2 ! ! A22 A(7,14,15) 129.7774 121.8241 109.9771 estimate D2E/DX2 ! ! A23 A(7,14,16) 112.3636 121.8608 109.964 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.4399 116.3147 107.7307 estimate D2E/DX2 ! ! A25 A(9,11,14) 55.8319 29.3729 111.3436 estimate D2E/DX2 ! ! A26 A(12,11,14) 137.3132 145.9593 108.331 estimate D2E/DX2 ! ! A27 A(13,11,14) 99.7389 95.2556 109.4083 estimate D2E/DX2 ! ! A28 A(7,14,11) 55.8319 29.3729 111.3436 estimate D2E/DX2 ! ! A29 A(11,14,15) 99.7389 95.2556 109.4083 estimate D2E/DX2 ! ! A30 A(11,14,16) 137.3132 145.9593 108.331 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -38.6135 -62.814 -21.3414 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 48.0806 58.2258 23.6262 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 38.6135 62.814 21.3414 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -93.306 -58.9603 -135.0324 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 93.306 58.9603 135.0324 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -48.0806 -58.2258 -23.6262 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -179.6237 -174.2881 -179.9517 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 3.5972 6.7907 1.1688 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -25.1754 -55.8109 -0.2054 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 158.0455 125.2678 -179.0848 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 107.7778 64.2685 152.034 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -69.0013 -114.6527 -26.8454 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -107.7778 -64.2685 -152.034 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 69.0013 114.6527 26.8454 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 25.1754 55.8109 0.2054 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -158.0455 -125.2678 179.0848 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 179.6237 174.2881 179.9517 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -3.5972 -6.7907 -1.1688 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 3.5972 1.1688 6.7907 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 158.0455 -179.0848 125.2678 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.6237 -179.9517 -174.2881 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -25.1754 -0.2054 -55.8109 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -158.0455 179.0848 -125.2678 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -3.5972 -1.1688 -6.7907 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 25.1754 0.2054 55.8109 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 179.6237 179.9517 174.2881 estimate D2E/DX2 ! ! D30 D(4,7,14,11) -69.0013 -26.8454 -114.6527 estimate D2E/DX2 ! ! D31 D(8,7,14,11) 107.7778 152.034 64.2685 estimate D2E/DX2 ! ! D32 D(1,9,11,14) 69.0013 26.8454 114.6527 estimate D2E/DX2 ! ! D33 D(10,9,11,14) -107.7778 -152.034 -64.2685 estimate D2E/DX2 ! ! D34 D(9,11,14,7) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D35 D(9,11,14,15) 48.0806 23.6262 58.2258 estimate D2E/DX2 ! ! D36 D(9,11,14,16) -93.3059 -135.0324 -58.9603 estimate D2E/DX2 ! ! D37 D(12,11,14,7) 93.3059 135.0324 58.9603 estimate D2E/DX2 ! ! D38 D(12,11,14,15) -38.6135 -21.3414 -62.814 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 180.0 180.0 -180.0 estimate D2E/DX2 ! ! D40 D(13,11,14,7) -48.0806 -23.6262 -58.2258 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 180.0 -180.0 180.0 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 38.6135 21.3414 62.814 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217230 -0.353320 0.101645 2 1 0 1.350121 -0.115750 1.146469 3 1 0 2.139427 -0.595866 -0.404214 4 6 0 -1.895078 1.651941 -0.617752 5 1 0 -2.817274 1.894486 -0.111892 6 1 0 -2.027969 1.414371 -1.662575 7 6 0 -0.792413 2.146198 0.038890 8 1 0 -0.845646 2.330127 1.098671 9 6 0 0.114565 -0.847577 -0.554997 10 1 0 0.167798 -1.031506 -1.614777 11 6 0 -1.073892 -1.048531 0.107218 12 1 0 -1.708046 -1.763331 -0.394856 13 1 0 -1.311737 -0.923456 1.152943 14 6 0 0.396044 2.347152 -0.623325 15 1 0 0.633889 2.222077 -1.669050 16 1 0 1.030198 3.061952 -0.121251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079701 0.000000 3 H 1.079430 1.805029 0.000000 4 C 3.771613 4.094939 4.623360 0.000000 5 H 4.623360 4.794967 5.554835 1.079430 0.000000 6 H 4.094939 4.652257 4.794967 1.079701 1.805029 7 C 3.207833 3.306598 4.038680 1.375260 2.046011 8 H 3.528513 3.287247 4.441931 2.123053 2.354265 9 C 1.375260 2.226467 2.046011 3.207833 4.038680 10 H 2.123053 3.140219 2.354265 3.528513 4.441931 11 C 2.394283 2.797492 3.285101 2.914185 3.427644 12 H 3.285101 3.800341 4.020710 3.427644 3.832765 13 H 2.797491 2.781712 3.800340 3.179358 3.436169 14 C 2.914185 3.179358 3.427644 2.394283 3.285101 15 H 3.179358 3.729018 3.436169 2.797491 3.800340 16 H 3.427644 3.436168 3.832765 3.285101 4.020710 6 7 8 9 10 6 H 0.000000 7 C 2.226467 0.000000 8 H 3.140219 1.076939 0.000000 9 C 3.306598 3.184022 3.708696 0.000000 10 H 3.287247 3.708696 4.437392 1.076939 0.000000 11 C 3.179358 3.207833 3.528513 1.375260 2.123053 12 H 3.436168 4.038680 4.441931 2.046011 2.354266 13 H 3.729018 3.306598 3.287247 2.226467 3.140219 14 C 2.797492 1.375260 2.123053 3.207833 3.528513 15 H 2.781712 2.226467 3.140219 3.306598 3.287247 16 H 3.800341 2.046011 2.354266 4.038680 4.441931 11 12 13 14 15 11 C 0.000000 12 H 1.079430 0.000000 13 H 1.079701 1.805030 0.000000 14 C 3.771613 4.623360 4.094938 0.000000 15 H 4.094938 4.794967 4.652256 1.079701 0.000000 16 H 4.623360 5.554835 4.794967 1.079430 1.805030 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556154 -1.002630 0.359699 2 1 0 1.689045 -0.765061 1.404522 3 1 0 2.478351 -1.245176 -0.146161 4 6 0 -1.556154 1.002630 -0.359699 5 1 0 -2.478351 1.245176 0.146161 6 1 0 -1.689045 0.765061 -1.404522 7 6 0 -0.453489 1.496887 0.296944 8 1 0 -0.506722 1.680817 1.356724 9 6 0 0.453489 -1.496887 -0.296944 10 1 0 0.506722 -1.680817 -1.356724 11 6 0 -0.734968 -1.697841 0.365271 12 1 0 -1.369122 -2.412641 -0.136802 13 1 0 -0.972813 -1.572767 1.410997 14 6 0 0.734968 1.697841 -0.365271 15 1 0 0.972813 1.572767 -1.410997 16 1 0 1.369122 2.412641 0.136802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5204471 2.5083412 1.8347711 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0275710842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.525391166 A.U. after 11 cycles Convg = 0.2643D-08 -V/T = 2.0029 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17284 -11.17244 -11.17225 -11.17201 -11.16724 Alpha occ. eigenvalues -- -11.16699 -1.07239 -1.05765 -0.91258 -0.89755 Alpha occ. eigenvalues -- -0.75133 -0.74908 -0.64124 -0.63805 -0.60926 Alpha occ. eigenvalues -- -0.60331 -0.51825 -0.51120 -0.50307 -0.49739 Alpha occ. eigenvalues -- -0.44222 -0.35060 -0.21814 Alpha virt. eigenvalues -- 0.05412 0.20320 0.25493 0.28677 0.29361 Alpha virt. eigenvalues -- 0.31803 0.32081 0.32633 0.34472 0.37958 Alpha virt. eigenvalues -- 0.38343 0.39921 0.41972 0.52417 0.52876 Alpha virt. eigenvalues -- 0.58921 0.60188 0.85912 0.87646 0.91529 Alpha virt. eigenvalues -- 0.91742 0.96541 0.99688 1.03401 1.04388 Alpha virt. eigenvalues -- 1.05697 1.10069 1.10928 1.14076 1.14277 Alpha virt. eigenvalues -- 1.18460 1.24772 1.28127 1.30302 1.34082 Alpha virt. eigenvalues -- 1.34200 1.34441 1.39166 1.40390 1.40799 Alpha virt. eigenvalues -- 1.40939 1.48417 1.49807 1.57702 1.63376 Alpha virt. eigenvalues -- 1.68615 1.80704 1.82282 2.00977 2.11798 Alpha virt. eigenvalues -- 2.15255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276990 0.392504 0.386331 -0.004487 -0.000006 0.000057 2 H 0.392504 0.452841 -0.027720 0.000057 0.000000 0.000001 3 H 0.386331 -0.027720 0.506208 -0.000006 0.000000 0.000000 4 C -0.004487 0.000057 -0.000006 5.276990 0.386331 0.392504 5 H -0.000006 0.000000 0.000000 0.386331 0.506208 -0.027720 6 H 0.000057 0.000001 0.000000 0.392504 -0.027720 0.452841 7 C -0.005894 0.000036 0.000024 0.433535 -0.063145 -0.035077 8 H 0.000087 0.000085 0.000000 -0.037962 -0.003163 0.001435 9 C 0.433535 -0.035077 -0.063145 -0.005894 0.000024 0.000036 10 H -0.037962 0.001435 -0.003163 0.000087 0.000000 0.000085 11 C -0.115270 -0.000546 0.004283 0.066471 0.000326 -0.000937 12 H 0.004283 0.000018 -0.000140 0.000326 -0.000001 0.000020 13 H -0.000546 0.000884 0.000018 -0.000937 0.000020 0.000010 14 C 0.066471 -0.000937 0.000326 -0.115270 0.004283 -0.000546 15 H -0.000937 0.000010 0.000020 -0.000546 0.000018 0.000884 16 H 0.000326 0.000020 -0.000001 0.004283 -0.000140 0.000018 7 8 9 10 11 12 1 C -0.005894 0.000087 0.433535 -0.037962 -0.115270 0.004283 2 H 0.000036 0.000085 -0.035077 0.001435 -0.000546 0.000018 3 H 0.000024 0.000000 -0.063145 -0.003163 0.004283 -0.000140 4 C 0.433535 -0.037962 -0.005894 0.000087 0.066471 0.000326 5 H -0.063145 -0.003163 0.000024 0.000000 0.000326 -0.000001 6 H -0.035077 0.001435 0.000036 0.000085 -0.000937 0.000020 7 C 5.213222 0.410429 -0.015558 0.000083 -0.005894 0.000024 8 H 0.410429 0.437140 0.000083 0.000003 0.000087 0.000000 9 C -0.015558 0.000083 5.213222 0.410429 0.433535 -0.063145 10 H 0.000083 0.000003 0.410429 0.437140 -0.037962 -0.003163 11 C -0.005894 0.000087 0.433535 -0.037962 5.276990 0.386331 12 H 0.000024 0.000000 -0.063145 -0.003163 0.386331 0.506208 13 H 0.000036 0.000085 -0.035077 0.001435 0.392504 -0.027720 14 C 0.433535 -0.037962 -0.005894 0.000087 -0.004487 -0.000006 15 H -0.035077 0.001435 0.000036 0.000085 0.000057 0.000000 16 H -0.063145 -0.003163 0.000024 0.000000 -0.000006 0.000000 13 14 15 16 1 C -0.000546 0.066471 -0.000937 0.000326 2 H 0.000884 -0.000937 0.000010 0.000020 3 H 0.000018 0.000326 0.000020 -0.000001 4 C -0.000937 -0.115270 -0.000546 0.004283 5 H 0.000020 0.004283 0.000018 -0.000140 6 H 0.000010 -0.000546 0.000884 0.000018 7 C 0.000036 0.433535 -0.035077 -0.063145 8 H 0.000085 -0.037962 0.001435 -0.003163 9 C -0.035077 -0.005894 0.000036 0.000024 10 H 0.001435 0.000087 0.000085 0.000000 11 C 0.392504 -0.004487 0.000057 -0.000006 12 H -0.027720 -0.000006 0.000000 0.000000 13 H 0.452841 0.000057 0.000001 0.000000 14 C 0.000057 5.276990 0.392504 0.386331 15 H 0.000001 0.392504 0.452841 -0.027720 16 H 0.000000 0.386331 -0.027720 0.506208 Mulliken atomic charges: 1 1 C -0.395480 2 H 0.216390 3 H 0.196966 4 C -0.395480 5 H 0.196966 6 H 0.216390 7 C -0.267135 8 H 0.231382 9 C -0.267135 10 H 0.231382 11 C -0.395480 12 H 0.196966 13 H 0.216390 14 C -0.395480 15 H 0.216390 16 H 0.196966 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017876 2 H 0.000000 3 H 0.000000 4 C 0.017876 5 H 0.000000 6 H 0.000000 7 C -0.035753 8 H 0.000000 9 C -0.035753 10 H 0.000000 11 C 0.017876 12 H 0.000000 13 H 0.000000 14 C 0.017876 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 720.3455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1749 YY= -40.1379 ZZ= -35.0811 XY= 0.6600 XZ= -0.4001 YZ= 1.3418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3769 YY= -2.3399 ZZ= 2.7168 XY= 0.6600 XZ= -0.4001 YZ= 1.3418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.4686 YYYY= -579.5923 ZZZZ= -93.8294 XXXY= 23.5752 XXXZ= -5.3911 YYYX= 57.1646 YYYZ= 34.0639 ZZZX= -5.7548 ZZZY= 19.8015 XXYY= -143.7758 XXZZ= -69.5561 YYZZ= -104.0128 XXYZ= 7.3088 YYXZ= -6.7930 ZZXY= 11.5401 N-N= 2.130275710842D+02 E-N=-9.639629718312D+02 KE= 2.308511883540D+02 Symmetry AG KE= 1.142099520933D+02 Symmetry AU KE= 1.166412362607D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022985130 0.007816415 -0.026993172 2 1 -0.015308335 -0.004596592 -0.005624405 3 1 0.005182839 0.017856005 0.000990881 4 6 -0.022985130 -0.007816415 0.026993172 5 1 -0.005182839 -0.017856005 -0.000990881 6 1 0.015308335 0.004596592 0.005624405 7 6 0.004083363 -0.013826436 -0.046105346 8 1 -0.002560840 0.008393968 -0.005668915 9 6 -0.004083363 0.013826436 0.046105346 10 1 0.002560840 -0.008393968 0.005668915 11 6 -0.023572843 -0.006310957 -0.026879834 12 1 -0.014227071 0.011966323 0.001038115 13 1 0.015256045 0.004677755 -0.005698781 14 6 0.023572843 0.006310957 0.026879834 15 1 -0.015256045 -0.004677755 0.005698781 16 1 0.014227071 -0.011966323 -0.001038115 ------------------------------------------------------------------- Cartesian Forces: Max 0.046105346 RMS 0.016261342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035155400 RMS 0.011307354 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.01950 0.01025 0.01063 0.00495 0.02141 Eigenvalues --- 0.02141 0.02215 0.02245 0.02418 0.02418 Eigenvalues --- 0.02997 0.03432 0.03453 0.03501 0.06789 Eigenvalues --- 0.07066 0.10175 0.10349 0.10470 0.10835 Eigenvalues --- 0.11305 0.12095 0.13342 0.13513 0.15964 Eigenvalues --- 0.15972 0.16747 0.21525 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.44729 0.46911 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00141 -0.00170 0.64256 -0.03931 -0.00170 R6 R7 R8 R9 R10 1 -0.00141 -0.03931 0.00000 0.03931 0.00000 R11 R12 R13 R14 R15 1 0.03931 0.00170 0.00141 0.00141 0.00170 R16 A1 A2 A3 A4 1 -0.64256 0.00794 -0.00065 0.00507 0.02190 A5 A6 A7 A8 A9 1 0.01269 -0.08515 0.02190 -0.00065 -0.08515 A10 A11 A12 A13 A14 1 0.00794 0.01269 0.00507 0.00381 0.00000 A15 A16 A17 A18 A19 1 -0.00381 0.00381 0.00000 -0.00381 -0.01269 A20 A21 A22 A23 A24 1 -0.00507 -0.00794 -0.00507 -0.01269 -0.00794 A25 A26 A27 A28 A29 1 0.08515 -0.02190 0.00065 0.08515 0.00065 A30 D1 D2 D3 D4 1 -0.02190 0.05195 0.00000 -0.03917 0.00000 D5 D6 D7 D8 D9 1 -0.05195 -0.09113 0.09113 0.03917 0.00000 D10 D11 D12 D13 D14 1 -0.01423 -0.01411 0.05861 0.05874 0.08417 D15 D16 D17 D18 D19 1 0.08429 -0.08417 -0.08429 -0.05861 -0.05874 D20 D21 D22 D23 D24 1 0.01423 0.01411 0.01411 -0.05874 0.01423 D25 D26 D27 D28 D29 1 -0.05861 0.05874 -0.01411 0.05861 -0.01423 D30 D31 D32 D33 D34 1 -0.08429 -0.08417 0.08429 0.08417 0.00000 D35 D36 D37 D38 D39 1 0.03917 0.09113 -0.09113 -0.05195 0.00000 D40 D41 D42 1 -0.03917 0.00000 0.05195 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00141 -0.00141 0.00000 0.01950 2 R2 -0.00170 -0.00170 -0.01872 0.01025 3 R3 0.64256 0.64256 0.00000 0.01063 4 R4 -0.03931 -0.03931 0.00000 0.00495 5 R5 -0.00170 -0.00170 0.00000 0.02141 6 R6 -0.00141 -0.00141 -0.01131 0.02141 7 R7 -0.03931 -0.03931 0.00000 0.02215 8 R8 0.00000 0.00000 0.00000 0.02245 9 R9 0.03931 0.03931 0.00516 0.02418 10 R10 0.00000 0.00000 0.00000 0.02418 11 R11 0.03931 0.03931 0.00924 0.02997 12 R12 0.00170 0.00170 0.00000 0.03432 13 R13 0.00141 0.00141 0.00000 0.03453 14 R14 0.00141 0.00141 0.00000 0.03501 15 R15 0.00170 0.00170 0.00000 0.06789 16 R16 -0.64256 -0.64256 -0.01349 0.07066 17 A1 0.00794 0.00794 0.00000 0.10175 18 A2 -0.00065 -0.00065 0.00000 0.10349 19 A3 0.00507 0.00507 -0.00491 0.10470 20 A4 0.02190 0.02190 0.00000 0.10835 21 A5 0.01269 0.01269 0.00000 0.11305 22 A6 -0.08515 -0.08515 0.00000 0.12095 23 A7 0.02190 0.02190 -0.02031 0.13342 24 A8 -0.00065 -0.00065 0.00000 0.13513 25 A9 -0.08515 -0.08515 0.00000 0.15964 26 A10 0.00794 0.00794 0.00000 0.15972 27 A11 0.01269 0.01269 0.00000 0.16747 28 A12 0.00507 0.00507 0.03562 0.21525 29 A13 0.00381 0.00381 0.00000 0.36030 30 A14 0.00000 0.00000 -0.00014 0.36030 31 A15 -0.00381 -0.00381 -0.00829 0.36030 32 A16 0.00381 0.00381 -0.00085 0.36030 33 A17 0.00000 0.00000 0.00000 0.36063 34 A18 -0.00381 -0.00381 -0.00004 0.36063 35 A19 -0.01269 -0.01269 -0.00003 0.36063 36 A20 -0.00507 -0.00507 -0.00002 0.36063 37 A21 -0.00794 -0.00794 -0.00277 0.36367 38 A22 -0.00507 -0.00507 -0.00064 0.36367 39 A23 -0.01269 -0.01269 0.01606 0.44729 40 A24 -0.00794 -0.00794 0.00000 0.46911 41 A25 0.08515 0.08515 0.00000 0.49979 42 A26 -0.02190 -0.02190 0.00000 0.49979 43 A27 0.00065 0.00065 0.000001000.00000 44 A28 0.08515 0.08515 0.000001000.00000 45 A29 0.00065 0.00065 0.000001000.00000 46 A30 -0.02190 -0.02190 0.000001000.00000 47 D1 0.05195 0.05195 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03917 -0.03917 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.05195 -0.05195 0.000001000.00000 52 D6 -0.09113 -0.09113 0.000001000.00000 53 D7 0.09113 0.09113 0.000001000.00000 54 D8 0.03917 0.03917 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01423 -0.01423 0.000001000.00000 57 D11 -0.01411 -0.01411 0.000001000.00000 58 D12 0.05861 0.05861 0.000001000.00000 59 D13 0.05874 0.05874 0.000001000.00000 60 D14 0.08417 0.08417 0.000001000.00000 61 D15 0.08429 0.08429 0.000001000.00000 62 D16 -0.08417 -0.08417 0.000001000.00000 63 D17 -0.08429 -0.08429 0.000001000.00000 64 D18 -0.05861 -0.05861 0.000001000.00000 65 D19 -0.05874 -0.05874 0.000001000.00000 66 D20 0.01423 0.01423 0.000001000.00000 67 D21 0.01411 0.01411 0.000001000.00000 68 D22 0.01411 0.01411 0.000001000.00000 69 D23 -0.05874 -0.05874 0.000001000.00000 70 D24 0.01423 0.01423 0.000001000.00000 71 D25 -0.05861 -0.05861 0.000001000.00000 72 D26 0.05874 0.05874 0.000001000.00000 73 D27 -0.01411 -0.01411 0.000001000.00000 74 D28 0.05861 0.05861 0.000001000.00000 75 D29 -0.01423 -0.01423 0.000001000.00000 76 D30 -0.08429 -0.08429 0.000001000.00000 77 D31 -0.08417 -0.08417 0.000001000.00000 78 D32 0.08429 0.08429 0.000001000.00000 79 D33 0.08417 0.08417 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.03917 0.03917 0.000001000.00000 82 D36 0.09113 0.09113 0.000001000.00000 83 D37 -0.09113 -0.09113 0.000001000.00000 84 D38 -0.05195 -0.05195 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.03917 -0.03917 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.05195 0.05195 0.000001000.00000 RFO step: Lambda0=1.950472091D-02 Lambda=-2.53513739D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.06240428 RMS(Int)= 0.00067459 Iteration 2 RMS(Cart)= 0.00088539 RMS(Int)= 0.00034093 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00034093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04034 -0.00834 0.00000 -0.00481 -0.00481 2.03553 R2 2.03983 -0.00005 0.00000 0.00004 0.00004 2.03987 R3 7.12732 -0.02423 0.00000 -0.18705 -0.18671 6.94061 R4 2.59887 0.01535 0.00000 0.00786 0.00726 2.60612 R5 2.03983 -0.00005 0.00000 0.00004 0.00004 2.03987 R6 2.04034 -0.00834 0.00000 -0.00481 -0.00481 2.03553 R7 2.59887 0.01535 0.00000 0.00786 0.00726 2.60612 R8 2.03512 -0.00402 0.00000 -0.00233 -0.00233 2.03279 R9 2.59887 0.01535 0.00000 0.00455 0.00392 2.60279 R10 2.03512 -0.00402 0.00000 -0.00233 -0.00233 2.03279 R11 2.59887 0.01535 0.00000 0.00455 0.00392 2.60279 R12 2.03983 -0.00005 0.00000 -0.00010 -0.00010 2.03973 R13 2.04034 -0.00834 0.00000 -0.00493 -0.00493 2.03541 R14 2.04034 -0.00834 0.00000 -0.00493 -0.00493 2.03541 R15 2.03983 -0.00005 0.00000 -0.00010 -0.00010 2.03973 R16 7.12732 -0.02423 0.00000 -0.13301 -0.13243 6.99489 A1 1.97990 0.00303 0.00000 0.00572 0.00541 1.98531 A2 1.74077 -0.00427 0.00000 -0.01046 -0.01044 1.73033 A3 2.26504 -0.01510 0.00000 -0.02469 -0.02487 2.24017 A4 2.39657 0.00184 0.00000 -0.00624 -0.00597 2.39060 A5 1.96111 0.01615 0.00000 0.02755 0.02809 1.98921 A6 0.97445 -0.01439 0.00000 -0.01175 -0.01267 0.96178 A7 2.39657 0.00184 0.00000 -0.00624 -0.00597 2.39060 A8 1.74077 -0.00427 0.00000 -0.01046 -0.01044 1.73033 A9 0.97445 -0.01439 0.00000 -0.01175 -0.01267 0.96178 A10 1.97990 0.00303 0.00000 0.00572 0.00541 1.98531 A11 1.96111 0.01615 0.00000 0.02755 0.02809 1.98921 A12 2.26504 -0.01510 0.00000 -0.02469 -0.02487 2.24017 A13 2.08473 -0.01766 0.00000 -0.01631 -0.01607 2.06866 A14 2.11237 0.03516 0.00000 0.03133 0.03068 2.14305 A15 2.08473 -0.01766 0.00000 -0.01599 -0.01576 2.06897 A16 2.08473 -0.01766 0.00000 -0.01631 -0.01607 2.06866 A17 2.11237 0.03516 0.00000 0.03133 0.03068 2.14305 A18 2.08473 -0.01766 0.00000 -0.01599 -0.01576 2.06897 A19 1.96111 0.01615 0.00000 0.02862 0.02894 1.99006 A20 2.26504 -0.01510 0.00000 -0.02427 -0.02449 2.24055 A21 1.97990 0.00303 0.00000 0.00639 0.00616 1.98605 A22 2.26504 -0.01510 0.00000 -0.02427 -0.02449 2.24055 A23 1.96111 0.01615 0.00000 0.02862 0.02894 1.99006 A24 1.97990 0.00303 0.00000 0.00639 0.00616 1.98605 A25 0.97445 -0.01439 0.00000 -0.01891 -0.01966 0.95479 A26 2.39657 0.00184 0.00000 -0.00440 -0.00413 2.39243 A27 1.74077 -0.00427 0.00000 -0.01052 -0.01055 1.73022 A28 0.97445 -0.01439 0.00000 -0.01891 -0.01966 0.95479 A29 1.74077 -0.00427 0.00000 -0.01052 -0.01055 1.73022 A30 2.39657 0.00184 0.00000 -0.00440 -0.00413 2.39243 D1 -0.67393 0.00133 0.00000 -0.01802 -0.01773 -0.69166 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.83916 0.01043 0.00000 0.01890 0.01875 0.85792 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.67393 -0.00133 0.00000 0.01802 0.01773 0.69166 D6 -1.62850 0.00911 0.00000 0.03692 0.03648 -1.59201 D7 1.62850 -0.00911 0.00000 -0.03692 -0.03648 1.59201 D8 -0.83916 -0.01043 0.00000 -0.01890 -0.01875 -0.85792 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.13503 -0.00411 0.00000 0.00058 0.00034 -3.13468 D11 0.06278 -0.00011 0.00000 0.02120 0.02126 0.08404 D12 -0.43939 0.00932 0.00000 0.02805 0.02828 -0.41112 D13 2.75841 0.01333 0.00000 0.04866 0.04919 2.80761 D14 1.88108 0.00377 0.00000 0.00631 0.00644 1.88752 D15 -1.20430 0.00777 0.00000 0.02693 0.02735 -1.17695 D16 -1.88108 -0.00377 0.00000 -0.00631 -0.00644 -1.88752 D17 1.20430 -0.00777 0.00000 -0.02693 -0.02735 1.17695 D18 0.43939 -0.00932 0.00000 -0.02805 -0.02828 0.41112 D19 -2.75841 -0.01333 0.00000 -0.04866 -0.04919 -2.80761 D20 3.13503 0.00411 0.00000 -0.00058 -0.00034 3.13468 D21 -0.06278 0.00011 0.00000 -0.02120 -0.02126 -0.08404 D22 0.06278 -0.00011 0.00000 0.02001 0.02015 0.08293 D23 2.75841 0.01333 0.00000 0.05360 0.05405 2.81247 D24 -3.13503 -0.00411 0.00000 -0.00061 -0.00078 -3.13581 D25 -0.43939 0.00932 0.00000 0.03298 0.03313 -0.40627 D26 -2.75841 -0.01333 0.00000 -0.05360 -0.05405 -2.81247 D27 -0.06278 0.00011 0.00000 -0.02001 -0.02015 -0.08293 D28 0.43939 -0.00932 0.00000 -0.03298 -0.03313 0.40627 D29 3.13503 0.00411 0.00000 0.00061 0.00078 3.13581 D30 -1.20430 0.00777 0.00000 0.03402 0.03421 -1.17009 D31 1.88108 0.00377 0.00000 0.01339 0.01328 1.89436 D32 1.20430 -0.00777 0.00000 -0.03402 -0.03421 1.17009 D33 -1.88108 -0.00377 0.00000 -0.01339 -0.01328 -1.89436 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.83916 0.01043 0.00000 0.01560 0.01540 0.85457 D36 -1.62850 0.00911 0.00000 0.02925 0.02890 -1.59959 D37 1.62850 -0.00911 0.00000 -0.02925 -0.02890 1.59959 D38 -0.67393 0.00133 0.00000 -0.01365 -0.01350 -0.68743 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.83916 -0.01043 0.00000 -0.01560 -0.01540 -0.85457 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.67393 -0.00133 0.00000 0.01365 0.01350 0.68743 Item Value Threshold Converged? Maximum Force 0.035155 0.000450 NO RMS Force 0.011307 0.000300 NO Maximum Displacement 0.208279 0.001800 NO RMS Displacement 0.062639 0.001200 NO Predicted change in Energy=-2.135655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204832 -0.284542 0.084184 2 1 0 1.325337 -0.039935 1.126254 3 1 0 2.134861 -0.485649 -0.425540 4 6 0 -1.882679 1.583163 -0.600291 5 1 0 -2.812709 1.784270 -0.090567 6 1 0 -2.003185 1.338555 -1.642361 7 6 0 -0.772652 2.099446 0.034695 8 1 0 -0.828391 2.291541 1.091644 9 6 0 0.094804 -0.800826 -0.550802 10 1 0 0.150544 -0.992920 -1.607750 11 6 0 -1.107687 -0.997585 0.091348 12 1 0 -1.768784 -1.684574 -0.414667 13 1 0 -1.339027 -0.860476 1.134330 14 6 0 0.429839 2.296206 -0.607455 15 1 0 0.661179 2.159097 -1.650437 16 1 0 1.090936 2.983195 -0.101440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077156 0.000000 3 H 1.079452 1.806116 0.000000 4 C 3.672812 3.988329 4.522295 0.000000 5 H 4.522295 4.683140 5.453731 1.079452 0.000000 6 H 3.988329 4.543624 4.683140 1.077156 1.806116 7 C 3.097788 3.189045 3.917674 1.379100 2.068057 8 H 3.432954 3.174196 4.335377 2.115648 2.364838 9 C 1.379100 2.214878 2.068057 3.097788 3.917674 10 H 2.115648 3.124596 2.364838 3.432954 4.335377 11 C 2.419964 2.812069 3.323156 2.781948 3.267860 12 H 3.324354 3.827905 4.083624 3.274986 3.636990 13 H 2.811712 2.787864 3.826432 3.045627 3.266006 14 C 2.781948 3.043882 3.267860 2.419964 3.323156 15 H 3.045627 3.603729 3.266006 2.811712 3.826432 16 H 3.274986 3.271313 3.636990 3.324354 4.083624 6 7 8 9 10 6 H 0.000000 7 C 2.214878 0.000000 8 H 3.124596 1.075708 0.000000 9 C 3.189045 3.083320 3.621139 0.000000 10 H 3.174196 3.621139 4.362651 1.075708 0.000000 11 C 3.043882 3.115616 3.449195 1.377337 2.114261 12 H 3.271313 3.938656 4.354630 2.067004 2.363398 13 H 3.603729 3.207978 3.193397 2.213391 3.123358 14 C 2.812069 1.377337 2.114261 3.115616 3.449195 15 H 2.787864 2.213391 3.123358 3.207978 3.193397 16 H 3.827905 2.067004 2.363398 3.938656 4.354630 11 12 13 14 15 11 C 0.000000 12 H 1.079377 0.000000 13 H 1.077093 1.806439 0.000000 14 C 3.701536 4.551672 4.015886 0.000000 15 H 4.015886 4.712288 4.568761 1.077093 0.000000 16 H 4.551672 5.483081 4.712288 1.079377 1.806439 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543756 -0.933852 0.342238 2 1 0 1.664261 -0.689245 1.384308 3 1 0 2.473785 -1.134960 -0.167487 4 6 0 -1.543756 0.933852 -0.342238 5 1 0 -2.473785 1.134960 0.167487 6 1 0 -1.664261 0.689245 -1.384308 7 6 0 -0.433728 1.450136 0.292749 8 1 0 -0.489468 1.642231 1.349697 9 6 0 0.433728 -1.450136 -0.292749 10 1 0 0.489468 -1.642231 -1.349697 11 6 0 -0.768763 -1.646895 0.349401 12 1 0 -1.429860 -2.333884 -0.156614 13 1 0 -1.000103 -1.509787 1.392384 14 6 0 0.768763 1.646895 -0.349401 15 1 0 1.000103 1.509787 -1.392384 16 1 0 1.429860 2.333884 0.156614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4635313 2.7180352 1.9251511 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4446402848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.546928827 A.U. after 11 cycles Convg = 0.1661D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012970969 0.009895119 -0.024944809 2 1 -0.012768916 -0.004814824 -0.003595944 3 1 0.002085708 0.015137860 0.000510708 4 6 -0.012970969 -0.009895119 0.024944809 5 1 -0.002085708 -0.015137860 -0.000510708 6 1 0.012768916 0.004814824 0.003595944 7 6 0.000868095 -0.008079940 -0.039448642 8 1 -0.002555970 0.008149965 -0.003808659 9 6 -0.000868095 0.008079940 0.039448642 10 1 0.002555970 -0.008149965 0.003808659 11 6 -0.017073087 0.001595912 -0.024326204 12 1 -0.010298064 0.011389903 0.000575781 13 1 0.013213565 0.003127996 -0.003641391 14 6 0.017073087 -0.001595912 0.024326204 15 1 -0.013213565 -0.003127996 0.003641391 16 1 0.010298064 -0.011389903 -0.000575781 ------------------------------------------------------------------- Cartesian Forces: Max 0.039448642 RMS 0.013463806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025968526 RMS 0.009122247 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 --- 0.01921 0.00508 0.01043 -0.00475 0.02176 Eigenvalues --- 0.02227 0.02262 0.02384 0.02420 0.02563 Eigenvalues --- 0.02980 0.03403 0.03413 0.03435 0.06755 Eigenvalues --- 0.06957 0.10085 0.10248 0.10339 0.10857 Eigenvalues --- 0.11493 0.12267 0.13299 0.13591 0.15942 Eigenvalues --- 0.15952 0.16943 0.22107 0.36030 0.36030 Eigenvalues --- 0.36030 0.36034 0.36063 0.36063 0.36063 Eigenvalues --- 0.36092 0.36367 0.36382 0.44526 0.46957 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00142 0.00170 -0.64531 0.03936 0.00170 R6 R7 R8 R9 R10 1 0.00142 0.03936 0.00000 -0.03931 0.00000 R11 R12 R13 R14 R15 1 -0.03931 -0.00170 -0.00141 -0.00141 -0.00170 R16 A1 A2 A3 A4 1 0.64559 -0.00900 0.00142 -0.00462 -0.02197 A5 A6 A7 A8 A9 1 -0.01009 0.08355 -0.02197 0.00142 0.08355 A10 A11 A12 A13 A14 1 -0.00900 -0.01009 -0.00462 -0.00298 -0.00040 A15 A16 A17 A18 A19 1 0.00339 -0.00298 -0.00040 0.00339 0.01005 A20 A21 A22 A23 A24 1 0.00415 0.00897 0.00415 0.01005 0.00897 A25 A26 A27 A28 A29 1 -0.08278 0.02147 -0.00131 -0.08278 -0.00131 A30 D1 D2 D3 D4 1 0.02147 -0.05047 0.00000 0.03964 0.00000 D5 D6 D7 D8 D9 1 0.05047 0.09011 -0.09011 -0.03964 0.00000 D10 D11 D12 D13 D14 1 0.01351 0.01317 -0.05790 -0.05823 -0.08142 D15 D16 D17 D18 D19 1 -0.08176 0.08142 0.08176 0.05790 0.05823 D20 D21 D22 D23 D24 1 -0.01351 -0.01317 -0.01334 0.05755 -0.01327 D25 D26 D27 D28 D29 1 0.05762 -0.05755 0.01334 -0.05762 0.01327 D30 D31 D32 D33 D34 1 0.08125 0.08132 -0.08125 -0.08132 0.00000 D35 D36 D37 D38 D39 1 -0.03976 -0.09009 0.09009 0.05033 0.00000 D40 D41 D42 1 0.03976 0.00000 -0.05033 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00142 0.00142 -0.00096 0.01921 2 R2 -0.00170 0.00170 0.00000 0.00508 3 R3 0.64531 -0.64531 0.00000 0.01043 4 R4 -0.03936 0.03936 -0.01906 -0.00475 5 R5 -0.00170 0.00170 0.00000 0.02176 6 R6 -0.00142 0.00142 0.00000 0.02227 7 R7 -0.03936 0.03936 -0.00047 0.02262 8 R8 0.00000 0.00000 0.00280 0.02384 9 R9 0.03931 -0.03931 0.00000 0.02420 10 R10 0.00000 0.00000 -0.00701 0.02563 11 R11 0.03931 -0.03931 0.00819 0.02980 12 R12 0.00170 -0.00170 0.00000 0.03403 13 R13 0.00141 -0.00141 0.00031 0.03413 14 R14 0.00141 -0.00141 0.00000 0.03435 15 R15 0.00170 -0.00170 0.00000 0.06755 16 R16 -0.64559 0.64559 -0.01010 0.06957 17 A1 0.00900 -0.00900 -0.00042 0.10085 18 A2 -0.00142 0.00142 0.00000 0.10248 19 A3 0.00462 -0.00462 -0.00385 0.10339 20 A4 0.02197 -0.02197 0.00000 0.10857 21 A5 0.01009 -0.01009 0.00000 0.11493 22 A6 -0.08355 0.08355 0.00025 0.12267 23 A7 0.02197 -0.02197 -0.01584 0.13299 24 A8 -0.00142 0.00142 0.00000 0.13591 25 A9 -0.08355 0.08355 0.00000 0.15942 26 A10 0.00900 -0.00900 0.00001 0.15952 27 A11 0.01009 -0.01009 0.00000 0.16943 28 A12 0.00462 -0.00462 0.02807 0.22107 29 A13 0.00298 -0.00298 -0.00007 0.36030 30 A14 0.00040 -0.00040 0.00000 0.36030 31 A15 -0.00339 0.00339 0.00000 0.36030 32 A16 0.00298 -0.00298 -0.00517 0.36034 33 A17 0.00040 -0.00040 0.00002 0.36063 34 A18 -0.00339 0.00339 0.00000 0.36063 35 A19 -0.01005 0.01005 0.00000 0.36063 36 A20 -0.00415 0.00415 0.00364 0.36092 37 A21 -0.00897 0.00897 0.00000 0.36367 38 A22 -0.00415 0.00415 -0.00254 0.36382 39 A23 -0.01005 0.01005 0.01182 0.44526 40 A24 -0.00897 0.00897 0.00074 0.46957 41 A25 0.08278 -0.08278 0.00000 0.49979 42 A26 -0.02147 0.02147 0.00000 0.49979 43 A27 0.00131 -0.00131 0.000001000.00000 44 A28 0.08278 -0.08278 0.000001000.00000 45 A29 0.00131 -0.00131 0.000001000.00000 46 A30 -0.02147 0.02147 0.000001000.00000 47 D1 0.05047 -0.05047 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03964 0.03964 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.05047 0.05047 0.000001000.00000 52 D6 -0.09011 0.09011 0.000001000.00000 53 D7 0.09011 -0.09011 0.000001000.00000 54 D8 0.03964 -0.03964 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01351 0.01351 0.000001000.00000 57 D11 -0.01317 0.01317 0.000001000.00000 58 D12 0.05790 -0.05790 0.000001000.00000 59 D13 0.05823 -0.05823 0.000001000.00000 60 D14 0.08142 -0.08142 0.000001000.00000 61 D15 0.08176 -0.08176 0.000001000.00000 62 D16 -0.08142 0.08142 0.000001000.00000 63 D17 -0.08176 0.08176 0.000001000.00000 64 D18 -0.05790 0.05790 0.000001000.00000 65 D19 -0.05823 0.05823 0.000001000.00000 66 D20 0.01351 -0.01351 0.000001000.00000 67 D21 0.01317 -0.01317 0.000001000.00000 68 D22 0.01334 -0.01334 0.000001000.00000 69 D23 -0.05755 0.05755 0.000001000.00000 70 D24 0.01327 -0.01327 0.000001000.00000 71 D25 -0.05762 0.05762 0.000001000.00000 72 D26 0.05755 -0.05755 0.000001000.00000 73 D27 -0.01334 0.01334 0.000001000.00000 74 D28 0.05762 -0.05762 0.000001000.00000 75 D29 -0.01327 0.01327 0.000001000.00000 76 D30 -0.08125 0.08125 0.000001000.00000 77 D31 -0.08132 0.08132 0.000001000.00000 78 D32 0.08125 -0.08125 0.000001000.00000 79 D33 0.08132 -0.08132 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.03976 -0.03976 0.000001000.00000 82 D36 0.09009 -0.09009 0.000001000.00000 83 D37 -0.09009 0.09009 0.000001000.00000 84 D38 -0.05033 0.05033 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.03976 0.03976 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.05033 -0.05033 0.000001000.00000 RFO step: Lambda0=1.926202250D-02 Lambda=-2.58899405D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.04034673 RMS(Int)= 0.00036243 Iteration 2 RMS(Cart)= 0.00048784 RMS(Int)= 0.00011763 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03553 -0.00600 0.00000 0.00038 0.00038 2.03591 R2 2.03987 -0.00126 0.00000 0.00035 0.00035 2.04022 R3 6.94061 -0.02400 0.00000 -0.20208 -0.20218 6.73843 R4 2.60612 0.00942 0.00000 0.01173 0.01185 2.61798 R5 2.03987 -0.00126 0.00000 0.00035 0.00035 2.04022 R6 2.03553 -0.00600 0.00000 0.00038 0.00038 2.03591 R7 2.60612 0.00942 0.00000 0.01173 0.01185 2.61798 R8 2.03279 -0.00215 0.00000 0.00007 0.00007 2.03287 R9 2.60279 0.01087 0.00000 -0.01182 -0.01168 2.59111 R10 2.03279 -0.00215 0.00000 0.00007 0.00007 2.03287 R11 2.60279 0.01087 0.00000 -0.01182 -0.01168 2.59111 R12 2.03973 -0.00121 0.00000 -0.00067 -0.00067 2.03905 R13 2.03541 -0.00597 0.00000 -0.00047 -0.00047 2.03494 R14 2.03541 -0.00597 0.00000 -0.00047 -0.00047 2.03494 R15 2.03973 -0.00121 0.00000 -0.00067 -0.00067 2.03905 R16 6.99489 -0.02479 0.00000 0.18479 0.18469 7.17958 A1 1.98531 0.00317 0.00000 -0.00226 -0.00231 1.98300 A2 1.73033 -0.00430 0.00000 0.00005 0.00013 1.73046 A3 2.24017 -0.01267 0.00000 -0.00222 -0.00246 2.23772 A4 2.39060 0.00168 0.00000 -0.00660 -0.00686 2.38374 A5 1.98921 0.01264 0.00000 -0.00248 -0.00244 1.98677 A6 0.96178 -0.01133 0.00000 0.02459 0.02487 0.98665 A7 2.39060 0.00168 0.00000 -0.00660 -0.00686 2.38374 A8 1.73033 -0.00430 0.00000 0.00005 0.00013 1.73046 A9 0.96178 -0.01133 0.00000 0.02459 0.02487 0.98665 A10 1.98531 0.00317 0.00000 -0.00226 -0.00231 1.98300 A11 1.98921 0.01264 0.00000 -0.00248 -0.00244 1.98677 A12 2.24017 -0.01267 0.00000 -0.00222 -0.00246 2.23772 A13 2.06866 -0.01311 0.00000 -0.00114 -0.00120 2.06746 A14 2.14305 0.02597 0.00000 0.00028 0.00041 2.14346 A15 2.06897 -0.01307 0.00000 0.00080 0.00074 2.06971 A16 2.06866 -0.01311 0.00000 -0.00114 -0.00120 2.06746 A17 2.14305 0.02597 0.00000 0.00028 0.00041 2.14346 A18 2.06897 -0.01307 0.00000 0.00080 0.00074 2.06971 A19 1.99006 0.01257 0.00000 0.00357 0.00358 1.99364 A20 2.24055 -0.01267 0.00000 0.00041 0.00017 2.24072 A21 1.98605 0.00318 0.00000 0.00312 0.00309 1.98915 A22 2.24055 -0.01267 0.00000 0.00041 0.00017 2.24072 A23 1.99006 0.01257 0.00000 0.00357 0.00358 1.99364 A24 1.98605 0.00318 0.00000 0.00312 0.00309 1.98915 A25 0.95479 -0.01125 0.00000 -0.02526 -0.02494 0.92984 A26 2.39243 0.00141 0.00000 0.00641 0.00617 2.39861 A27 1.73022 -0.00412 0.00000 -0.00078 -0.00075 1.72948 A28 0.95479 -0.01125 0.00000 -0.02526 -0.02494 0.92984 A29 1.73022 -0.00412 0.00000 -0.00078 -0.00075 1.72948 A30 2.39243 0.00141 0.00000 0.00641 0.00617 2.39861 D1 -0.69166 0.00130 0.00000 -0.01494 -0.01500 -0.70667 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.85792 0.00843 0.00000 0.01248 0.01236 0.87028 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.69166 -0.00130 0.00000 0.01494 0.01500 0.70667 D6 -1.59201 0.00712 0.00000 0.02741 0.02736 -1.56465 D7 1.59201 -0.00712 0.00000 -0.02741 -0.02736 1.56465 D8 -0.85792 -0.00843 0.00000 -0.01248 -0.01236 -0.87028 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.13468 -0.00278 0.00000 0.00445 0.00449 -3.13020 D11 0.08404 0.00113 0.00000 0.00536 0.00533 0.08937 D12 -0.41112 0.00807 0.00000 -0.01639 -0.01646 -0.42758 D13 2.80761 0.01197 0.00000 -0.01548 -0.01562 2.79199 D14 1.88752 0.00361 0.00000 -0.02374 -0.02372 1.86379 D15 -1.17695 0.00752 0.00000 -0.02283 -0.02288 -1.19982 D16 -1.88752 -0.00361 0.00000 0.02374 0.02372 -1.86379 D17 1.17695 -0.00752 0.00000 0.02283 0.02288 1.19982 D18 0.41112 -0.00807 0.00000 0.01639 0.01646 0.42758 D19 -2.80761 -0.01197 0.00000 0.01548 0.01562 -2.79199 D20 3.13468 0.00278 0.00000 -0.00445 -0.00449 3.13020 D21 -0.08404 -0.00113 0.00000 -0.00536 -0.00533 -0.08937 D22 0.08293 0.00108 0.00000 -0.00260 -0.00259 0.08034 D23 2.81247 0.01183 0.00000 0.01923 0.01909 2.83156 D24 -3.13581 -0.00283 0.00000 -0.00359 -0.00351 -3.13932 D25 -0.40627 0.00792 0.00000 0.01824 0.01817 -0.38810 D26 -2.81247 -0.01183 0.00000 -0.01923 -0.01909 -2.83156 D27 -0.08293 -0.00108 0.00000 0.00260 0.00259 -0.08034 D28 0.40627 -0.00792 0.00000 -0.01824 -0.01817 0.38810 D29 3.13581 0.00283 0.00000 0.00359 0.00351 3.13932 D30 -1.17009 0.00703 0.00000 0.02601 0.02597 -1.14412 D31 1.89436 0.00312 0.00000 0.02502 0.02504 1.91940 D32 1.17009 -0.00703 0.00000 -0.02601 -0.02597 1.14412 D33 -1.89436 -0.00312 0.00000 -0.02502 -0.02504 -1.91940 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.85457 0.00852 0.00000 -0.01133 -0.01147 0.84310 D36 -1.59959 0.00728 0.00000 -0.02655 -0.02659 -1.62618 D37 1.59959 -0.00728 0.00000 0.02655 0.02659 1.62618 D38 -0.68743 0.00124 0.00000 0.01522 0.01512 -0.67231 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.85457 -0.00852 0.00000 0.01133 0.01147 -0.84310 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.68743 -0.00124 0.00000 -0.01522 -0.01512 0.67231 Item Value Threshold Converged? Maximum Force 0.025969 0.000450 NO RMS Force 0.009122 0.000300 NO Maximum Displacement 0.095046 0.001800 NO RMS Displacement 0.040527 0.001200 NO Predicted change in Energy= 3.718609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159697 -0.256071 0.078393 2 1 0 1.278405 -0.009652 1.120448 3 1 0 2.093009 -0.444536 -0.430550 4 6 0 -1.837545 1.554691 -0.594500 5 1 0 -2.770857 1.743156 -0.085557 6 1 0 -1.956253 1.308272 -1.636555 7 6 0 -0.734880 2.109163 0.034747 8 1 0 -0.790743 2.301509 1.091683 9 6 0 0.057032 -0.810542 -0.550853 10 1 0 0.112895 -1.002889 -1.607790 11 6 0 -1.129670 -1.041217 0.096138 12 1 0 -1.782675 -1.734870 -0.410534 13 1 0 -1.359666 -0.906252 1.139440 14 6 0 0.451822 2.339838 -0.612245 15 1 0 0.681818 2.204873 -1.655547 16 1 0 1.104827 3.033491 -0.105573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077355 0.000000 3 H 1.079636 1.805076 0.000000 4 C 3.565824 3.885532 4.412826 0.000000 5 H 4.412826 4.574200 5.344362 1.079636 0.000000 6 H 3.885532 4.449832 4.574200 1.077355 1.805076 7 C 3.030785 3.117923 3.838598 1.385373 2.072108 8 H 3.372267 3.102203 4.263095 2.120553 2.370338 9 C 1.385373 2.219555 2.072108 3.030785 3.838598 10 H 2.120553 3.128613 2.370338 3.372267 4.263095 11 C 2.420324 2.812857 3.319501 2.777915 3.237166 12 H 3.329182 3.832818 4.084885 3.295159 3.630259 13 H 2.809937 2.786337 3.820865 3.048140 3.242135 14 C 2.777915 3.034068 3.237166 2.420324 3.319501 15 H 3.048140 3.600859 3.242135 2.809937 3.820865 16 H 3.295159 3.285419 3.630259 3.329182 4.084885 6 7 8 9 10 6 H 0.000000 7 C 2.219555 0.000000 8 H 3.128613 1.075747 0.000000 9 C 3.117923 3.081352 3.619601 0.000000 10 H 3.102203 3.619601 4.361509 1.075747 0.000000 11 C 3.034068 3.175614 3.504255 1.371157 2.109220 12 H 3.285419 4.009082 4.419609 2.063636 2.358475 13 H 3.600859 3.271610 3.258173 2.207552 3.118500 14 C 2.812857 1.371157 2.109220 3.175614 3.504255 15 H 2.786337 2.207552 3.118500 3.271610 3.258173 16 H 3.832818 2.063636 2.358475 4.009082 4.419609 11 12 13 14 15 11 C 0.000000 12 H 1.079021 0.000000 13 H 1.076843 1.807751 0.000000 14 C 3.799271 4.651549 4.109379 0.000000 15 H 4.109379 4.810963 4.653892 1.076843 0.000000 16 H 4.651549 5.582825 4.810963 1.079021 1.807751 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498621 -0.905381 0.336447 2 1 0 1.617329 -0.658962 1.378502 3 1 0 2.431933 -1.093846 -0.172497 4 6 0 -1.498621 0.905381 -0.336447 5 1 0 -2.431933 1.093846 0.172497 6 1 0 -1.617329 0.658962 -1.378502 7 6 0 -0.395956 1.459853 0.292800 8 1 0 -0.451819 1.652199 1.349736 9 6 0 0.395956 -1.459853 -0.292800 10 1 0 0.451819 -1.652199 -1.349736 11 6 0 -0.790746 -1.690528 0.354192 12 1 0 -1.443751 -2.384181 -0.152480 13 1 0 -1.020742 -1.555563 1.397493 14 6 0 0.790746 1.690528 -0.354192 15 1 0 1.020742 1.555563 -1.397493 16 1 0 1.443751 2.384181 0.152480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4960172 2.7120029 1.9279720 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5763807065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.546463589 A.U. after 10 cycles Convg = 0.2305D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012411843 0.006462294 -0.026634486 2 1 -0.012775161 -0.005016186 -0.003655443 3 1 0.001588565 0.014765052 0.000422340 4 6 -0.012411843 -0.006462294 0.026634486 5 1 -0.001588565 -0.014765052 -0.000422340 6 1 0.012775161 0.005016186 0.003655443 7 6 -0.008684624 -0.011218149 -0.038921316 8 1 -0.003027950 0.007943613 -0.003805786 9 6 0.008684624 0.011218149 0.038921316 10 1 0.003027950 -0.007943613 0.003805786 11 6 -0.019421755 0.003535170 -0.022150731 12 1 -0.010757149 0.011119557 0.000730844 13 1 0.012888726 0.003223012 -0.003569446 14 6 0.019421755 -0.003535170 0.022150731 15 1 -0.012888726 -0.003223012 0.003569446 16 1 0.010757149 -0.011119557 -0.000730844 ------------------------------------------------------------------- Cartesian Forces: Max 0.038921316 RMS 0.013601533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027252425 RMS 0.009144904 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.02109 0.00509 0.01042 0.02105 -0.00269 Eigenvalues --- 0.02216 0.02305 0.02383 0.02420 0.02593 Eigenvalues --- 0.02943 0.03303 0.03436 0.03533 0.06754 Eigenvalues --- 0.06965 0.09962 0.10259 0.10468 0.10852 Eigenvalues --- 0.11483 0.12250 0.13320 0.13612 0.15941 Eigenvalues --- 0.15953 0.16953 0.22040 0.36030 0.36030 Eigenvalues --- 0.36030 0.36035 0.36063 0.36063 0.36063 Eigenvalues --- 0.36087 0.36367 0.36380 0.44479 0.46974 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00149 0.00170 -0.64398 0.03939 0.00170 R6 R7 R8 R9 R10 1 0.00149 0.03939 0.00003 -0.03902 0.00003 R11 R12 R13 R14 R15 1 -0.03902 -0.00170 -0.00134 -0.00134 -0.00170 R16 A1 A2 A3 A4 1 0.64649 -0.00915 0.00205 -0.00631 -0.02397 A5 A6 A7 A8 A9 1 -0.01025 0.08635 -0.02397 0.00205 0.08635 A10 A11 A12 A13 A14 1 -0.00915 -0.01025 -0.00631 -0.00149 -0.00326 A15 A16 A17 A18 A19 1 0.00486 -0.00149 -0.00326 0.00486 0.00985 A20 A21 A22 A23 A24 1 0.00251 0.00891 0.00251 0.00985 0.00891 A25 A26 A27 A28 A29 1 -0.08006 0.01989 -0.00109 -0.08006 -0.00109 A30 D1 D2 D3 D4 1 0.01989 -0.05092 0.00000 0.03931 0.00000 D5 D6 D7 D8 D9 1 0.05092 0.09023 -0.09023 -0.03931 0.00000 D10 D11 D12 D13 D14 1 0.01425 0.01245 -0.05897 -0.06076 -0.08202 D15 D16 D17 D18 D19 1 -0.08382 0.08202 0.08382 0.05897 0.06076 D20 D21 D22 D23 D24 1 -0.01425 -0.01245 -0.01388 0.05513 -0.01235 D25 D26 D27 D28 D29 1 0.05666 -0.05513 0.01388 -0.05666 0.01235 D30 D31 D32 D33 D34 1 0.07962 0.08115 -0.07962 -0.08115 0.00000 D35 D36 D37 D38 D39 1 -0.04031 -0.09007 0.09007 0.04977 0.00000 D40 D41 D42 1 0.04031 0.00000 -0.04977 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00149 0.00149 -0.00789 0.02109 2 R2 -0.00170 0.00170 0.00000 0.00509 3 R3 0.64398 -0.64398 0.00000 0.01042 4 R4 -0.03939 0.03939 0.00000 0.02105 5 R5 -0.00170 0.00170 -0.01869 -0.00269 6 R6 -0.00149 0.00149 -0.00272 0.02216 7 R7 -0.03939 0.03939 0.00000 0.02305 8 R8 -0.00003 0.00003 0.00298 0.02383 9 R9 0.03902 -0.03902 0.00000 0.02420 10 R10 -0.00003 0.00003 -0.00675 0.02593 11 R11 0.03902 -0.03902 0.00771 0.02943 12 R12 0.00170 -0.00170 0.00000 0.03303 13 R13 0.00134 -0.00134 0.00192 0.03436 14 R14 0.00134 -0.00134 0.00000 0.03533 15 R15 0.00170 -0.00170 0.00000 0.06754 16 R16 -0.64649 0.64649 -0.01005 0.06965 17 A1 0.00915 -0.00915 -0.00201 0.09962 18 A2 -0.00205 0.00205 0.00000 0.10259 19 A3 0.00631 -0.00631 -0.00329 0.10468 20 A4 0.02397 -0.02397 0.00000 0.10852 21 A5 0.01025 -0.01025 0.00000 0.11483 22 A6 -0.08635 0.08635 0.00204 0.12250 23 A7 0.02397 -0.02397 -0.01573 0.13320 24 A8 -0.00205 0.00205 0.00000 0.13612 25 A9 -0.08635 0.08635 0.00000 0.15941 26 A10 0.00915 -0.00915 -0.00013 0.15953 27 A11 0.01025 -0.01025 0.00000 0.16953 28 A12 0.00631 -0.00631 0.02775 0.22040 29 A13 0.00149 -0.00149 -0.00014 0.36030 30 A14 0.00326 -0.00326 0.00000 0.36030 31 A15 -0.00486 0.00486 0.00000 0.36030 32 A16 0.00149 -0.00149 -0.00518 0.36035 33 A17 0.00326 -0.00326 0.00020 0.36063 34 A18 -0.00486 0.00486 0.00000 0.36063 35 A19 -0.00985 0.00985 0.00000 0.36063 36 A20 -0.00251 0.00251 0.00354 0.36087 37 A21 -0.00891 0.00891 0.00000 0.36367 38 A22 -0.00251 0.00251 -0.00244 0.36380 39 A23 -0.00985 0.00985 0.01146 0.44479 40 A24 -0.00891 0.00891 0.00599 0.46974 41 A25 0.08006 -0.08006 0.00000 0.49979 42 A26 -0.01989 0.01989 0.00000 0.49979 43 A27 0.00109 -0.00109 0.000001000.00000 44 A28 0.08006 -0.08006 0.000001000.00000 45 A29 0.00109 -0.00109 0.000001000.00000 46 A30 -0.01989 0.01989 0.000001000.00000 47 D1 0.05092 -0.05092 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03931 0.03931 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.05092 0.05092 0.000001000.00000 52 D6 -0.09023 0.09023 0.000001000.00000 53 D7 0.09023 -0.09023 0.000001000.00000 54 D8 0.03931 -0.03931 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01425 0.01425 0.000001000.00000 57 D11 -0.01245 0.01245 0.000001000.00000 58 D12 0.05897 -0.05897 0.000001000.00000 59 D13 0.06076 -0.06076 0.000001000.00000 60 D14 0.08202 -0.08202 0.000001000.00000 61 D15 0.08382 -0.08382 0.000001000.00000 62 D16 -0.08202 0.08202 0.000001000.00000 63 D17 -0.08382 0.08382 0.000001000.00000 64 D18 -0.05897 0.05897 0.000001000.00000 65 D19 -0.06076 0.06076 0.000001000.00000 66 D20 0.01425 -0.01425 0.000001000.00000 67 D21 0.01245 -0.01245 0.000001000.00000 68 D22 0.01388 -0.01388 0.000001000.00000 69 D23 -0.05513 0.05513 0.000001000.00000 70 D24 0.01235 -0.01235 0.000001000.00000 71 D25 -0.05666 0.05666 0.000001000.00000 72 D26 0.05513 -0.05513 0.000001000.00000 73 D27 -0.01388 0.01388 0.000001000.00000 74 D28 0.05666 -0.05666 0.000001000.00000 75 D29 -0.01235 0.01235 0.000001000.00000 76 D30 -0.07962 0.07962 0.000001000.00000 77 D31 -0.08115 0.08115 0.000001000.00000 78 D32 0.07962 -0.07962 0.000001000.00000 79 D33 0.08115 -0.08115 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.04031 -0.04031 0.000001000.00000 82 D36 0.09007 -0.09007 0.000001000.00000 83 D37 -0.09007 0.09007 0.000001000.00000 84 D38 -0.04977 0.04977 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04031 0.04031 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04977 -0.04977 0.000001000.00000 RFO step: Lambda0=2.372126599D-02 Lambda=-2.46765380D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.096 Iteration 1 RMS(Cart)= 0.03690951 RMS(Int)= 0.00389508 Iteration 2 RMS(Cart)= 0.00578182 RMS(Int)= 0.00011690 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00011684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00609 0.00000 0.00006 0.00006 2.03596 R2 2.04022 -0.00140 0.00000 -0.00046 -0.00046 2.03975 R3 6.73843 -0.02074 0.00000 -0.23793 -0.23807 6.50036 R4 2.61798 0.00427 0.00000 0.01053 0.01057 2.62855 R5 2.04022 -0.00140 0.00000 -0.00046 -0.00046 2.03975 R6 2.03591 -0.00609 0.00000 0.00006 0.00006 2.03596 R7 2.61798 0.00427 0.00000 0.01053 0.01057 2.62855 R8 2.03287 -0.00216 0.00000 0.00039 0.00039 2.03326 R9 2.59111 0.01596 0.00000 -0.01083 -0.01071 2.58040 R10 2.03287 -0.00216 0.00000 0.00039 0.00039 2.03326 R11 2.59111 0.01596 0.00000 -0.01083 -0.01071 2.58040 R12 2.03905 -0.00098 0.00000 -0.00139 -0.00139 2.03766 R13 2.03494 -0.00581 0.00000 -0.00075 -0.00075 2.03419 R14 2.03494 -0.00581 0.00000 -0.00075 -0.00075 2.03419 R15 2.03905 -0.00098 0.00000 -0.00139 -0.00139 2.03766 R16 7.17958 -0.02725 0.00000 0.13435 0.13436 7.31394 A1 1.98300 0.00310 0.00000 -0.00004 -0.00013 1.98287 A2 1.73046 -0.00493 0.00000 -0.00167 -0.00149 1.72898 A3 2.23772 -0.01254 0.00000 -0.00701 -0.00723 2.23049 A4 2.38374 0.00271 0.00000 -0.00688 -0.00712 2.37663 A5 1.98677 0.01283 0.00000 0.00052 0.00067 1.98744 A6 0.98665 -0.01156 0.00000 0.02201 0.02211 1.00876 A7 2.38374 0.00271 0.00000 -0.00688 -0.00712 2.37663 A8 1.73046 -0.00493 0.00000 -0.00167 -0.00149 1.72898 A9 0.98665 -0.01156 0.00000 0.02201 0.02211 1.00876 A10 1.98300 0.00310 0.00000 -0.00004 -0.00013 1.98287 A11 1.98677 0.01283 0.00000 0.00052 0.00067 1.98744 A12 2.23772 -0.01254 0.00000 -0.00701 -0.00723 2.23049 A13 2.06746 -0.01303 0.00000 -0.00235 -0.00240 2.06506 A14 2.14346 0.02555 0.00000 0.00176 0.00185 2.14531 A15 2.06971 -0.01274 0.00000 0.00022 0.00017 2.06988 A16 2.06746 -0.01303 0.00000 -0.00235 -0.00240 2.06506 A17 2.14346 0.02555 0.00000 0.00176 0.00185 2.14531 A18 2.06971 -0.01274 0.00000 0.00022 0.00017 2.06988 A19 1.99364 0.01220 0.00000 0.00658 0.00651 2.00014 A20 2.24072 -0.01260 0.00000 -0.00451 -0.00474 2.23598 A21 1.98915 0.00318 0.00000 0.00508 0.00510 1.99424 A22 2.24072 -0.01260 0.00000 -0.00451 -0.00474 2.23598 A23 1.99364 0.01220 0.00000 0.00658 0.00651 2.00014 A24 1.98915 0.00318 0.00000 0.00508 0.00510 1.99424 A25 0.92984 -0.01087 0.00000 -0.02567 -0.02531 0.90453 A26 2.39861 0.00052 0.00000 0.00545 0.00527 2.40388 A27 1.72948 -0.00351 0.00000 -0.00294 -0.00299 1.72648 A28 0.92984 -0.01087 0.00000 -0.02567 -0.02531 0.90453 A29 1.72948 -0.00351 0.00000 -0.00294 -0.00299 1.72648 A30 2.39861 0.00052 0.00000 0.00545 0.00527 2.40388 D1 -0.70667 0.00152 0.00000 -0.01333 -0.01330 -0.71997 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.87028 0.00804 0.00000 0.01517 0.01512 0.88539 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.70667 -0.00152 0.00000 0.01333 0.01330 0.71997 D6 -1.56465 0.00653 0.00000 0.02850 0.02841 -1.53623 D7 1.56465 -0.00653 0.00000 -0.02850 -0.02841 1.53623 D8 -0.87028 -0.00804 0.00000 -0.01517 -0.01512 -0.88539 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.13020 -0.00258 0.00000 0.00669 0.00664 -3.12356 D11 0.08937 0.00126 0.00000 0.01233 0.01224 0.10161 D12 -0.42758 0.00850 0.00000 -0.01103 -0.01106 -0.43863 D13 2.79199 0.01234 0.00000 -0.00538 -0.00546 2.78653 D14 1.86379 0.00535 0.00000 -0.01936 -0.01931 1.84449 D15 -1.19982 0.00919 0.00000 -0.01372 -0.01371 -1.21353 D16 -1.86379 -0.00535 0.00000 0.01936 0.01931 -1.84449 D17 1.19982 -0.00919 0.00000 0.01372 0.01371 1.21353 D18 0.42758 -0.00850 0.00000 0.01103 0.01106 0.43863 D19 -2.79199 -0.01234 0.00000 0.00538 0.00546 -2.78653 D20 3.13020 0.00258 0.00000 -0.00669 -0.00664 3.12356 D21 -0.08937 -0.00126 0.00000 -0.01233 -0.01224 -0.10161 D22 0.08034 0.00091 0.00000 0.00440 0.00450 0.08484 D23 2.83156 0.01116 0.00000 0.02832 0.02819 2.85975 D24 -3.13932 -0.00295 0.00000 -0.00136 -0.00122 -3.14054 D25 -0.38810 0.00730 0.00000 0.02256 0.02246 -0.36564 D26 -2.83156 -0.01116 0.00000 -0.02832 -0.02819 -2.85975 D27 -0.08034 -0.00091 0.00000 -0.00440 -0.00450 -0.08484 D28 0.38810 -0.00730 0.00000 -0.02256 -0.02246 0.36564 D29 3.13932 0.00295 0.00000 0.00136 0.00122 3.14054 D30 -1.14412 0.00525 0.00000 0.03297 0.03292 -1.11121 D31 1.91940 0.00140 0.00000 0.02721 0.02719 1.94659 D32 1.14412 -0.00525 0.00000 -0.03297 -0.03292 1.11121 D33 -1.91940 -0.00140 0.00000 -0.02721 -0.02719 -1.94659 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.84310 0.00881 0.00000 -0.00809 -0.00829 0.83480 D36 -1.62618 0.00782 0.00000 -0.02237 -0.02240 -1.64858 D37 1.62618 -0.00782 0.00000 0.02237 0.02240 1.64858 D38 -0.67231 0.00099 0.00000 0.01428 0.01411 -0.65821 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.84310 -0.00881 0.00000 0.00809 0.00829 -0.83480 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.67231 -0.00099 0.00000 -0.01428 -0.01411 0.65821 Item Value Threshold Converged? Maximum Force 0.027252 0.000450 NO RMS Force 0.009145 0.000300 NO Maximum Displacement 0.113373 0.001800 NO RMS Displacement 0.041497 0.001200 NO Predicted change in Energy=-1.520480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111527 -0.215038 0.069400 2 1 0 1.224578 0.031947 1.111983 3 1 0 2.048592 -0.384541 -0.438795 4 6 0 -1.789375 1.513658 -0.585507 5 1 0 -2.726440 1.683162 -0.077312 6 1 0 -1.902426 1.266673 -1.628089 7 6 0 -0.696311 2.108388 0.036026 8 1 0 -0.753395 2.302740 1.092742 9 6 0 0.018463 -0.809767 -0.552132 10 1 0 0.075547 -1.004120 -1.608849 11 6 0 -1.154078 -1.069377 0.097721 12 1 0 -1.803904 -1.764589 -0.409335 13 1 0 -1.379040 -0.934505 1.141724 14 6 0 0.476230 2.367998 -0.613828 15 1 0 0.701192 2.233126 -1.657831 16 1 0 1.126056 3.063210 -0.106772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077386 0.000000 3 H 1.079391 1.804819 0.000000 4 C 3.439843 3.763091 4.284236 0.000000 5 H 4.284236 4.444264 5.216033 1.079391 0.000000 6 H 3.763091 4.337131 4.444264 1.077386 1.804819 7 C 2.944096 3.026402 3.738268 1.390969 2.077278 8 H 3.296114 3.011520 4.173514 2.124246 2.376091 9 C 1.390969 2.220918 2.077278 2.944096 3.738268 10 H 2.124246 3.129957 2.376091 3.296114 4.173514 11 C 2.421500 2.810631 3.318726 2.746357 3.174812 12 H 3.336171 3.835839 4.092326 3.283010 3.584452 13 H 2.805430 2.777362 3.814336 3.024104 3.186490 14 C 2.746357 2.999264 3.174812 2.421500 3.318726 15 H 3.024104 3.576449 3.186490 2.805430 3.814336 16 H 3.283010 3.268581 3.584452 3.336171 4.092326 6 7 8 9 10 6 H 0.000000 7 C 2.220918 0.000000 8 H 3.129957 1.075955 0.000000 9 C 3.026402 3.061448 3.604037 0.000000 10 H 3.011520 3.604037 4.349834 1.075955 0.000000 11 C 2.999264 3.211160 3.538614 1.365489 2.104428 12 H 3.268581 4.052784 4.461275 2.062304 2.355734 13 H 3.576449 3.308759 3.297513 2.199483 3.112286 14 C 2.810631 1.365489 2.104428 3.211160 3.538614 15 H 2.777362 2.199483 3.112286 3.308759 3.297513 16 H 3.835839 2.062304 2.355734 4.052784 4.461275 11 12 13 14 15 11 C 0.000000 12 H 1.078286 0.000000 13 H 1.076448 1.809789 0.000000 14 C 3.870369 4.724310 4.174987 0.000000 15 H 4.174987 4.880161 4.711556 1.076448 0.000000 16 H 4.724310 5.655427 4.880161 1.078286 1.809789 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450451 -0.864348 0.327453 2 1 0 1.563502 -0.617363 1.370036 3 1 0 2.387516 -1.033852 -0.180741 4 6 0 -1.450451 0.864348 -0.327453 5 1 0 -2.387516 1.033852 0.180741 6 1 0 -1.563502 0.617363 -1.370036 7 6 0 -0.357387 1.459078 0.294079 8 1 0 -0.414471 1.653430 1.350795 9 6 0 0.357387 -1.459078 -0.294079 10 1 0 0.414471 -1.653430 -1.350795 11 6 0 -0.815154 -1.718688 0.355775 12 1 0 -1.464980 -2.413899 -0.151282 13 1 0 -1.040116 -1.583816 1.399778 14 6 0 0.815154 1.718688 -0.355775 15 1 0 1.040116 1.583816 -1.399778 16 1 0 1.464980 2.413899 0.151282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779754 2.7318503 1.9521617 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3930702062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.547884368 A.U. after 10 cycles Convg = 0.2077D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011998504 0.003052078 -0.027504306 2 1 -0.012256797 -0.005184371 -0.003651104 3 1 0.001194274 0.013809215 0.000435567 4 6 -0.011998504 -0.003052078 0.027504306 5 1 -0.001194274 -0.013809215 -0.000435567 6 1 0.012256797 0.005184371 0.003651104 7 6 -0.017838958 -0.013637491 -0.036836952 8 1 -0.003328667 0.007578758 -0.003806569 9 6 0.017838958 0.013637491 0.036836952 10 1 0.003328667 -0.007578758 0.003806569 11 6 -0.021043738 0.006033762 -0.019557262 12 1 -0.010900001 0.010465712 0.000887213 13 1 0.012173794 0.003024454 -0.003420984 14 6 0.021043738 -0.006033762 0.019557262 15 1 -0.012173794 -0.003024454 0.003420984 16 1 0.010900001 -0.010465712 -0.000887213 ------------------------------------------------------------------- Cartesian Forces: Max 0.036836952 RMS 0.013687896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029187608 RMS 0.009064384 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.02150 0.00512 0.01036 0.02032 -0.00033 Eigenvalues --- 0.02163 0.02383 0.02391 0.02421 0.02664 Eigenvalues --- 0.02896 0.03198 0.03473 0.03621 0.06752 Eigenvalues --- 0.06978 0.09806 0.10284 0.10630 0.10861 Eigenvalues --- 0.11482 0.12229 0.13378 0.13674 0.15933 Eigenvalues --- 0.15947 0.16995 0.21948 0.36030 0.36030 Eigenvalues --- 0.36030 0.36035 0.36063 0.36063 0.36063 Eigenvalues --- 0.36088 0.36367 0.36380 0.44350 0.47007 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00156 0.00173 -0.64122 0.03919 0.00173 R6 R7 R8 R9 R10 1 0.00156 0.03919 0.00005 -0.03850 0.00005 R11 R12 R13 R14 R15 1 -0.03850 -0.00167 -0.00127 -0.00127 -0.00167 R16 A1 A2 A3 A4 1 0.64867 -0.00955 0.00326 -0.00775 -0.02620 A5 A6 A7 A8 A9 1 -0.01026 0.08891 -0.02620 0.00326 0.08891 A10 A11 A12 A13 A14 1 -0.00955 -0.01026 -0.00775 0.00003 -0.00594 A15 A16 A17 A18 A19 1 0.00612 0.00003 -0.00594 0.00612 0.00924 A20 A21 A22 A23 A24 1 0.00108 0.00899 0.00108 0.00924 0.00899 A25 A26 A27 A28 A29 1 -0.07705 0.01868 -0.00131 -0.07705 -0.00131 A30 D1 D2 D3 D4 1 0.01868 -0.05112 0.00000 0.03915 0.00000 D5 D6 D7 D8 D9 1 0.05112 0.09028 -0.09028 -0.03915 0.00000 D10 D11 D12 D13 D14 1 0.01463 0.01123 -0.06015 -0.06354 -0.08287 D15 D16 D17 D18 D19 1 -0.08626 0.08287 0.08626 0.06015 0.06354 D20 D21 D22 D23 D24 1 -0.01463 -0.01123 -0.01435 0.05242 -0.01123 D25 D26 D27 D28 D29 1 0.05554 -0.05242 0.01435 -0.05554 0.01123 D30 D31 D32 D33 D34 1 0.07792 0.08104 -0.07792 -0.08104 0.00000 D35 D36 D37 D38 D39 1 -0.04123 -0.09014 0.09014 0.04892 0.00000 D40 D41 D42 1 0.04123 0.00000 -0.04892 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00156 0.00156 -0.01520 0.02150 2 R2 -0.00173 0.00173 0.00000 0.00512 3 R3 0.64122 -0.64122 0.00000 0.01036 4 R4 -0.03919 0.03919 0.00000 0.02032 5 R5 -0.00173 0.00173 -0.01761 -0.00033 6 R6 -0.00156 0.00156 -0.00349 0.02163 7 R7 -0.03919 0.03919 0.00308 0.02383 8 R8 -0.00005 0.00005 0.00000 0.02391 9 R9 0.03850 -0.03850 0.00000 0.02421 10 R10 -0.00005 0.00005 -0.00608 0.02664 11 R11 0.03850 -0.03850 0.00726 0.02896 12 R12 0.00167 -0.00167 0.00000 0.03198 13 R13 0.00127 -0.00127 0.00278 0.03473 14 R14 0.00127 -0.00127 0.00000 0.03621 15 R15 0.00167 -0.00167 0.00000 0.06752 16 R16 -0.64867 0.64867 -0.00938 0.06978 17 A1 0.00955 -0.00955 -0.00221 0.09806 18 A2 -0.00326 0.00326 0.00000 0.10284 19 A3 0.00775 -0.00775 -0.00290 0.10630 20 A4 0.02620 -0.02620 0.00000 0.10861 21 A5 0.01026 -0.01026 0.00000 0.11482 22 A6 -0.08891 0.08891 0.00352 0.12229 23 A7 0.02620 -0.02620 -0.01509 0.13378 24 A8 -0.00326 0.00326 0.00000 0.13674 25 A9 -0.08891 0.08891 0.00000 0.15933 26 A10 0.00955 -0.00955 -0.00031 0.15947 27 A11 0.01026 -0.01026 0.00000 0.16995 28 A12 0.00775 -0.00775 0.02660 0.21948 29 A13 -0.00003 0.00003 0.00005 0.36030 30 A14 0.00594 -0.00594 0.00000 0.36030 31 A15 -0.00612 0.00612 0.00000 0.36030 32 A16 -0.00003 0.00003 -0.00497 0.36035 33 A17 0.00594 -0.00594 0.00039 0.36063 34 A18 -0.00612 0.00612 0.00000 0.36063 35 A19 -0.00924 0.00924 0.00000 0.36063 36 A20 -0.00108 0.00108 0.00341 0.36088 37 A21 -0.00899 0.00899 0.00000 0.36367 38 A22 -0.00108 0.00108 -0.00241 0.36380 39 A23 -0.00924 0.00924 0.01057 0.44350 40 A24 -0.00899 0.00899 0.01084 0.47007 41 A25 0.07705 -0.07705 0.00000 0.49979 42 A26 -0.01868 0.01868 0.00000 0.49979 43 A27 0.00131 -0.00131 0.000001000.00000 44 A28 0.07705 -0.07705 0.000001000.00000 45 A29 0.00131 -0.00131 0.000001000.00000 46 A30 -0.01868 0.01868 0.000001000.00000 47 D1 0.05112 -0.05112 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03915 0.03915 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.05112 0.05112 0.000001000.00000 52 D6 -0.09028 0.09028 0.000001000.00000 53 D7 0.09028 -0.09028 0.000001000.00000 54 D8 0.03915 -0.03915 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01463 0.01463 0.000001000.00000 57 D11 -0.01123 0.01123 0.000001000.00000 58 D12 0.06015 -0.06015 0.000001000.00000 59 D13 0.06354 -0.06354 0.000001000.00000 60 D14 0.08287 -0.08287 0.000001000.00000 61 D15 0.08626 -0.08626 0.000001000.00000 62 D16 -0.08287 0.08287 0.000001000.00000 63 D17 -0.08626 0.08626 0.000001000.00000 64 D18 -0.06015 0.06015 0.000001000.00000 65 D19 -0.06354 0.06354 0.000001000.00000 66 D20 0.01463 -0.01463 0.000001000.00000 67 D21 0.01123 -0.01123 0.000001000.00000 68 D22 0.01435 -0.01435 0.000001000.00000 69 D23 -0.05242 0.05242 0.000001000.00000 70 D24 0.01123 -0.01123 0.000001000.00000 71 D25 -0.05554 0.05554 0.000001000.00000 72 D26 0.05242 -0.05242 0.000001000.00000 73 D27 -0.01435 0.01435 0.000001000.00000 74 D28 0.05554 -0.05554 0.000001000.00000 75 D29 -0.01123 0.01123 0.000001000.00000 76 D30 -0.07792 0.07792 0.000001000.00000 77 D31 -0.08104 0.08104 0.000001000.00000 78 D32 0.07792 -0.07792 0.000001000.00000 79 D33 0.08104 -0.08104 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.04123 -0.04123 0.000001000.00000 82 D36 0.09014 -0.09014 0.000001000.00000 83 D37 -0.09014 0.09014 0.000001000.00000 84 D38 -0.04892 0.04892 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04123 0.04123 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04892 -0.04892 0.000001000.00000 RFO step: Lambda0=2.937217237D-02 Lambda=-2.24975467D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.142 Iteration 1 RMS(Cart)= 0.03563336 RMS(Int)= 0.00513237 Iteration 2 RMS(Cart)= 0.00770292 RMS(Int)= 0.00011806 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00011784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03596 -0.00601 0.00000 -0.00016 -0.00016 2.03581 R2 2.03975 -0.00134 0.00000 -0.00081 -0.00081 2.03894 R3 6.50036 -0.01620 0.00000 -0.25008 -0.25020 6.25016 R4 2.62855 -0.00071 0.00000 0.00903 0.00901 2.63756 R5 2.03975 -0.00134 0.00000 -0.00081 -0.00081 2.03894 R6 2.03596 -0.00601 0.00000 -0.00016 -0.00016 2.03581 R7 2.62855 -0.00071 0.00000 0.00903 0.00901 2.63756 R8 2.03326 -0.00219 0.00000 0.00049 0.00049 2.03375 R9 2.58040 0.02052 0.00000 -0.00915 -0.00907 2.57133 R10 2.03326 -0.00219 0.00000 0.00049 0.00049 2.03375 R11 2.58040 0.02052 0.00000 -0.00915 -0.00907 2.57133 R12 2.03766 -0.00060 0.00000 -0.00162 -0.00162 2.03604 R13 2.03419 -0.00548 0.00000 -0.00088 -0.00088 2.03332 R14 2.03419 -0.00548 0.00000 -0.00088 -0.00088 2.03332 R15 2.03766 -0.00060 0.00000 -0.00162 -0.00162 2.03604 R16 7.31394 -0.02919 0.00000 0.10796 0.10802 7.42195 A1 1.98287 0.00283 0.00000 0.00080 0.00068 1.98355 A2 1.72898 -0.00549 0.00000 -0.00254 -0.00230 1.72667 A3 2.23049 -0.01203 0.00000 -0.00967 -0.00986 2.22063 A4 2.37663 0.00393 0.00000 -0.00664 -0.00686 2.36976 A5 1.98744 0.01269 0.00000 0.00243 0.00263 1.99006 A6 1.00876 -0.01156 0.00000 0.02064 0.02064 1.02941 A7 2.37663 0.00393 0.00000 -0.00664 -0.00686 2.36976 A8 1.72898 -0.00549 0.00000 -0.00254 -0.00230 1.72667 A9 1.00876 -0.01156 0.00000 0.02064 0.02064 1.02941 A10 1.98287 0.00283 0.00000 0.00080 0.00068 1.98355 A11 1.98744 0.01269 0.00000 0.00243 0.00263 1.99006 A12 2.23049 -0.01203 0.00000 -0.00967 -0.00986 2.22063 A13 2.06506 -0.01228 0.00000 -0.00273 -0.00277 2.06229 A14 2.14531 0.02399 0.00000 0.00219 0.00224 2.14755 A15 2.06988 -0.01193 0.00000 -0.00002 -0.00006 2.06981 A16 2.06506 -0.01228 0.00000 -0.00273 -0.00277 2.06229 A17 2.14531 0.02399 0.00000 0.00219 0.00224 2.14755 A18 2.06988 -0.01193 0.00000 -0.00002 -0.00006 2.06981 A19 2.00014 0.01150 0.00000 0.00768 0.00759 2.00773 A20 2.23598 -0.01210 0.00000 -0.00712 -0.00733 2.22865 A21 1.99424 0.00301 0.00000 0.00605 0.00608 2.00033 A22 2.23598 -0.01210 0.00000 -0.00712 -0.00733 2.22865 A23 2.00014 0.01150 0.00000 0.00768 0.00759 2.00773 A24 1.99424 0.00301 0.00000 0.00605 0.00608 2.00033 A25 0.90453 -0.01020 0.00000 -0.02458 -0.02425 0.88028 A26 2.40388 -0.00015 0.00000 0.00486 0.00474 2.40862 A27 1.72648 -0.00289 0.00000 -0.00430 -0.00439 1.72209 A28 0.90453 -0.01020 0.00000 -0.02458 -0.02425 0.88028 A29 1.72648 -0.00289 0.00000 -0.00430 -0.00439 1.72209 A30 2.40388 -0.00015 0.00000 0.00486 0.00474 2.40862 D1 -0.71997 0.00169 0.00000 -0.01235 -0.01228 -0.73225 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.88539 0.00737 0.00000 0.01645 0.01643 0.90182 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.71997 -0.00169 0.00000 0.01235 0.01228 0.73225 D6 -1.53623 0.00569 0.00000 0.02880 0.02871 -1.50753 D7 1.53623 -0.00569 0.00000 -0.02880 -0.02871 1.50753 D8 -0.88539 -0.00737 0.00000 -0.01645 -0.01643 -0.90182 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.12356 -0.00226 0.00000 0.00802 0.00792 -3.11563 D11 0.10161 0.00154 0.00000 0.01606 0.01593 0.11754 D12 -0.43863 0.00856 0.00000 -0.00820 -0.00822 -0.44685 D13 2.78653 0.01236 0.00000 -0.00016 -0.00021 2.78632 D14 1.84449 0.00702 0.00000 -0.01630 -0.01623 1.82826 D15 -1.21353 0.01082 0.00000 -0.00826 -0.00822 -1.22175 D16 -1.84449 -0.00702 0.00000 0.01630 0.01623 -1.82826 D17 1.21353 -0.01082 0.00000 0.00826 0.00822 1.22175 D18 0.43863 -0.00856 0.00000 0.00820 0.00822 0.44685 D19 -2.78653 -0.01236 0.00000 0.00016 0.00021 -2.78632 D20 3.12356 0.00226 0.00000 -0.00802 -0.00792 3.11563 D21 -0.10161 -0.00154 0.00000 -0.01606 -0.01593 -0.11754 D22 0.08484 0.00089 0.00000 0.00853 0.00866 0.09351 D23 2.85975 0.01026 0.00000 0.03234 0.03222 2.89197 D24 -3.14054 -0.00293 0.00000 0.00034 0.00050 -3.14004 D25 -0.36564 0.00645 0.00000 0.02415 0.02406 -0.34158 D26 -2.85975 -0.01026 0.00000 -0.03234 -0.03222 -2.89197 D27 -0.08484 -0.00089 0.00000 -0.00853 -0.00866 -0.09351 D28 0.36564 -0.00645 0.00000 -0.02415 -0.02406 0.34158 D29 3.14054 0.00293 0.00000 -0.00034 -0.00050 3.14004 D30 -1.11121 0.00364 0.00000 0.03602 0.03598 -1.07522 D31 1.94659 -0.00017 0.00000 0.02783 0.02782 1.97441 D32 1.11121 -0.00364 0.00000 -0.03602 -0.03598 1.07522 D33 -1.94659 0.00017 0.00000 -0.02783 -0.02782 -1.97441 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 0.83480 0.00879 0.00000 -0.00652 -0.00675 0.82806 D36 -1.64858 0.00809 0.00000 -0.01964 -0.01969 -1.66827 D37 1.64858 -0.00809 0.00000 0.01964 0.01969 1.66827 D38 -0.65821 0.00070 0.00000 0.01313 0.01294 -0.64526 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.83480 -0.00879 0.00000 0.00652 0.00675 -0.82806 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.65821 -0.00070 0.00000 -0.01313 -0.01294 0.64526 Item Value Threshold Converged? Maximum Force 0.029188 0.000450 NO RMS Force 0.009064 0.000300 NO Maximum Displacement 0.127605 0.001800 NO RMS Displacement 0.042207 0.001200 NO Predicted change in Energy=-1.188904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062457 -0.169567 0.058747 2 1 0 1.167817 0.076675 1.102224 3 1 0 2.003375 -0.317016 -0.448297 4 6 0 -1.740305 1.468188 -0.574854 5 1 0 -2.681223 1.615636 -0.067810 6 1 0 -1.845665 1.221945 -1.618331 7 6 0 -0.658993 2.103231 0.037975 8 1 0 -0.717945 2.300551 1.094300 9 6 0 -0.018855 -0.804610 -0.554082 10 1 0 0.040097 -1.001930 -1.610407 11 6 0 -1.178616 -1.089821 0.097907 12 1 0 -1.827791 -1.784320 -0.409138 13 1 0 -1.396490 -0.953877 1.142796 14 6 0 0.500768 2.388442 -0.614014 15 1 0 0.718642 2.252498 -1.658903 16 1 0 1.149943 3.082941 -0.106968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077302 0.000000 3 H 1.078963 1.804790 0.000000 4 C 3.307441 3.634016 4.149471 0.000000 5 H 4.149471 4.307260 5.081867 1.078963 0.000000 6 H 3.634016 4.218310 4.307260 1.077302 1.804790 7 C 2.851216 2.928615 3.630738 1.395735 2.082871 8 H 3.216159 2.915781 4.078829 2.126999 2.382031 9 C 1.395735 2.219956 2.082871 2.851216 3.630738 10 H 2.126999 3.129459 2.382031 3.216159 4.078829 11 C 2.422975 2.806263 3.319734 2.703981 3.099160 12 H 3.343633 3.836820 4.102724 3.257901 3.522010 13 H 2.799416 2.763939 3.807395 2.989135 3.117452 14 C 2.703981 2.955452 3.099160 2.422975 3.319734 15 H 2.989135 3.543979 3.117452 2.799416 3.807395 16 H 3.257901 3.240386 3.522010 3.343633 4.102724 6 7 8 9 10 6 H 0.000000 7 C 2.219956 0.000000 8 H 3.129459 1.076212 0.000000 9 C 2.928615 3.035761 3.584399 0.000000 10 H 2.915781 3.584399 4.335487 1.076212 0.000000 11 C 2.955452 3.235611 3.563655 1.360691 2.100315 12 H 3.240386 4.083999 4.492021 2.062302 2.354609 13 H 3.543979 3.333233 3.324767 2.190789 3.105837 14 C 2.806263 1.360691 2.100315 3.235611 3.563655 15 H 2.763939 2.190789 3.105837 3.333233 3.324767 16 H 3.836820 2.062302 2.354609 4.083999 4.492021 11 12 13 14 15 11 C 0.000000 12 H 1.077428 0.000000 13 H 1.075985 1.812224 0.000000 14 C 3.927528 4.782897 4.225763 0.000000 15 H 4.225763 4.933775 4.754382 1.075985 0.000000 16 H 4.782897 5.713881 4.933775 1.077428 1.812224 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401381 -0.818877 0.316801 2 1 0 1.506741 -0.572635 1.360278 3 1 0 2.342299 -0.966326 -0.190243 4 6 0 -1.401381 0.818877 -0.316801 5 1 0 -2.342299 0.966326 0.190243 6 1 0 -1.506741 0.572635 -1.360278 7 6 0 -0.320069 1.453920 0.296029 8 1 0 -0.379021 1.651240 1.352354 9 6 0 0.320069 -1.453920 -0.296029 10 1 0 0.379021 -1.651240 -1.352354 11 6 0 -0.839692 -1.739132 0.355961 12 1 0 -1.488867 -2.433631 -0.151085 13 1 0 -1.057566 -1.603188 1.400850 14 6 0 0.839692 1.739132 -0.355961 15 1 0 1.057566 1.603188 -1.400850 16 1 0 1.488867 2.433631 0.151085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7083557 2.7524319 1.9849396 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5331098989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.548907109 A.U. after 10 cycles Convg = 0.2968D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012671364 -0.000843335 -0.027716384 2 1 -0.011460394 -0.005269424 -0.003599624 3 1 0.000910240 0.012420339 0.000558303 4 6 -0.012671364 0.000843335 0.027716384 5 1 -0.000910240 -0.012420339 -0.000558303 6 1 0.011460394 0.005269424 0.003599624 7 6 -0.026251288 -0.015671965 -0.033947295 8 1 -0.003487605 0.007139776 -0.003791871 9 6 0.026251288 0.015671965 0.033947295 10 1 0.003487605 -0.007139776 0.003791871 11 6 -0.021864898 0.008649046 -0.016894629 12 1 -0.010859015 0.009657610 0.001041898 13 1 0.011259854 0.002701974 -0.003228787 14 6 0.021864898 -0.008649046 0.016894629 15 1 -0.011259854 -0.002701974 0.003228787 16 1 0.010859015 -0.009657610 -0.001041898 ------------------------------------------------------------------- Cartesian Forces: Max 0.033947295 RMS 0.013869498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030741622 RMS 0.008949855 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.00082 0.00516 0.01028 0.01966 0.02084 Eigenvalues --- 0.02247 0.02421 0.02427 0.02477 0.02801 Eigenvalues --- 0.02841 0.03095 0.03533 0.03702 0.06747 Eigenvalues --- 0.07019 0.09726 0.10312 0.10783 0.10877 Eigenvalues --- 0.11482 0.12199 0.13463 0.13760 0.15922 Eigenvalues --- 0.15939 0.17055 0.21889 0.36030 0.36030 Eigenvalues --- 0.36030 0.36036 0.36063 0.36063 0.36063 Eigenvalues --- 0.36090 0.36367 0.36381 0.44152 0.47354 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00354 0.00769 0.32122 0.01650 0.00769 R6 R7 R8 R9 R10 1 -0.00354 0.01650 -0.00630 0.01213 -0.00630 R11 R12 R13 R14 R15 1 0.01213 0.00764 -0.00356 -0.00356 0.00764 R16 A1 A2 A3 A4 1 0.84181 -0.02526 -0.00034 0.00446 -0.02271 A5 A6 A7 A8 A9 1 0.01451 0.05882 -0.02271 -0.00034 0.05882 A10 A11 A12 A13 A14 1 -0.02526 0.01451 0.00446 -0.01113 0.02751 A15 A16 A17 A18 A19 1 -0.01099 -0.01113 0.02751 -0.01099 0.01127 A20 A21 A22 A23 A24 1 0.01435 -0.01352 0.01435 0.01127 -0.01352 A25 A26 A27 A28 A29 1 -0.02163 -0.00924 0.01129 -0.02163 0.01129 A30 D1 D2 D3 D4 1 -0.00924 -0.08212 0.00000 0.01061 0.00000 D5 D6 D7 D8 D9 1 0.08212 0.09273 -0.09273 -0.01061 0.00000 D10 D11 D12 D13 D14 1 -0.02175 -0.09072 -0.04379 -0.11276 -0.07194 D15 D16 D17 D18 D19 1 -0.14091 0.07194 0.14091 0.04379 0.11276 D20 D21 D22 D23 D24 1 0.02175 0.09072 -0.10209 -0.06149 -0.03283 D25 D26 D27 D28 D29 1 0.00777 0.06149 0.10209 -0.00777 0.03283 D30 D31 D32 D33 D34 1 -0.07861 -0.00935 0.07861 0.00935 0.00000 D35 D36 D37 D38 D39 1 -0.02108 0.00268 -0.00268 -0.02376 0.00000 D40 D41 D42 1 0.02108 0.00000 0.02376 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00164 -0.00354 -0.03748 -0.00082 2 R2 -0.00179 0.00769 0.00000 0.00516 3 R3 0.63622 0.32122 0.00000 0.01028 4 R4 -0.03885 0.01650 0.00000 0.01966 5 R5 -0.00179 0.00769 -0.00870 0.02084 6 R6 -0.00164 -0.00354 0.00012 0.02247 7 R7 -0.03885 0.01650 0.00000 0.02421 8 R8 -0.00005 -0.00630 0.00942 0.02427 9 R9 0.03785 0.01213 0.00000 0.02477 10 R10 -0.00005 -0.00630 -0.00844 0.02801 11 R11 0.03785 0.01213 0.01322 0.02841 12 R12 0.00161 0.00764 0.00000 0.03095 13 R13 0.00119 -0.00356 0.00746 0.03533 14 R14 0.00119 -0.00356 0.00000 0.03702 15 R15 0.00161 0.00764 0.00000 0.06747 16 R16 -0.65252 0.84181 -0.01549 0.07019 17 A1 0.01012 -0.02526 -0.00278 0.09726 18 A2 -0.00488 -0.00034 0.00000 0.10312 19 A3 0.00890 0.00446 -0.00543 0.10783 20 A4 0.02866 -0.02271 0.00000 0.10877 21 A5 0.01039 0.01451 0.00000 0.11482 22 A6 -0.09154 0.05882 -0.00928 0.12199 23 A7 0.02866 -0.02271 -0.02884 0.13463 24 A8 -0.00488 -0.00034 0.00000 0.13760 25 A9 -0.09154 0.05882 0.00000 0.15922 26 A10 0.01012 -0.02526 -0.00081 0.15939 27 A11 0.01039 0.01451 0.00000 0.17055 28 A12 0.00890 0.00446 0.04977 0.21889 29 A13 -0.00151 -0.01113 0.00052 0.36030 30 A14 0.00835 0.02751 0.00000 0.36030 31 A15 -0.00721 -0.01099 0.00000 0.36030 32 A16 -0.00151 -0.01113 -0.00926 0.36036 33 A17 0.00835 0.02751 -0.00101 0.36063 34 A18 -0.00721 -0.01099 0.00000 0.36063 35 A19 -0.00836 0.01127 0.00000 0.36063 36 A20 0.00000 0.01435 0.00666 0.36090 37 A21 -0.00906 -0.01352 0.00000 0.36367 38 A22 0.00000 0.01435 -0.00477 0.36381 39 A23 -0.00836 0.01127 0.01857 0.44152 40 A24 -0.00906 -0.01352 0.03172 0.47354 41 A25 0.07392 -0.02163 0.00000 0.49979 42 A26 -0.01778 -0.00924 0.00000 0.49979 43 A27 0.00171 0.01129 0.000001000.00000 44 A28 0.07392 -0.02163 0.000001000.00000 45 A29 0.00171 0.01129 0.000001000.00000 46 A30 -0.01778 -0.00924 0.000001000.00000 47 D1 0.05127 -0.08212 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03898 0.01061 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.05127 0.08212 0.000001000.00000 52 D6 -0.09025 0.09273 0.000001000.00000 53 D7 0.09025 -0.09273 0.000001000.00000 54 D8 0.03898 -0.01061 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01472 -0.02175 0.000001000.00000 57 D11 -0.00951 -0.09072 0.000001000.00000 58 D12 0.06159 -0.04379 0.000001000.00000 59 D13 0.06680 -0.11276 0.000001000.00000 60 D14 0.08407 -0.07194 0.000001000.00000 61 D15 0.08928 -0.14091 0.000001000.00000 62 D16 -0.08407 0.07194 0.000001000.00000 63 D17 -0.08928 0.14091 0.000001000.00000 64 D18 -0.06159 0.04379 0.000001000.00000 65 D19 -0.06680 0.11276 0.000001000.00000 66 D20 0.01472 0.02175 0.000001000.00000 67 D21 0.00951 0.09072 0.000001000.00000 68 D22 0.01501 -0.10209 0.000001000.00000 69 D23 -0.04928 -0.06149 0.000001000.00000 70 D24 0.01007 -0.03283 0.000001000.00000 71 D25 -0.05422 0.00777 0.000001000.00000 72 D26 0.04928 0.06149 0.000001000.00000 73 D27 -0.01501 0.10209 0.000001000.00000 74 D28 0.05422 -0.00777 0.000001000.00000 75 D29 -0.01007 0.03283 0.000001000.00000 76 D30 -0.07603 -0.07861 0.000001000.00000 77 D31 -0.08097 -0.00935 0.000001000.00000 78 D32 0.07603 0.07861 0.000001000.00000 79 D33 0.08097 0.00935 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.04245 -0.02108 0.000001000.00000 82 D36 0.09040 0.00268 0.000001000.00000 83 D37 -0.09040 -0.00268 0.000001000.00000 84 D38 -0.04795 -0.02376 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04245 0.02108 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04795 0.02376 0.000001000.00000 RFO step: Lambda0=3.707578542D-02 Lambda=-2.96542124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.03354230 RMS(Int)= 0.00200369 Iteration 2 RMS(Cart)= 0.00314443 RMS(Int)= 0.00012541 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00012540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03581 -0.00581 0.00000 -0.00470 -0.00470 2.03111 R2 2.03894 -0.00117 0.00000 0.00081 0.00081 2.03975 R3 6.25016 -0.00994 0.00000 0.10915 0.10911 6.35926 R4 2.63756 -0.00548 0.00000 0.00115 0.00115 2.63871 R5 2.03894 -0.00117 0.00000 0.00081 0.00081 2.03975 R6 2.03581 -0.00581 0.00000 -0.00470 -0.00470 2.03111 R7 2.63756 -0.00548 0.00000 0.00115 0.00115 2.63871 R8 2.03375 -0.00222 0.00000 -0.00281 -0.00281 2.03093 R9 2.57133 0.02437 0.00000 0.01652 0.01648 2.58782 R10 2.03375 -0.00222 0.00000 -0.00281 -0.00281 2.03093 R11 2.57133 0.02437 0.00000 0.01652 0.01648 2.58782 R12 2.03604 -0.00017 0.00000 0.00148 0.00148 2.03753 R13 2.03332 -0.00507 0.00000 -0.00420 -0.00420 2.02912 R14 2.03332 -0.00507 0.00000 -0.00420 -0.00420 2.02912 R15 2.03604 -0.00017 0.00000 0.00148 0.00148 2.03753 R16 7.42195 -0.03074 0.00000 0.21978 0.21984 7.64179 A1 1.98355 0.00247 0.00000 -0.00320 -0.00347 1.98008 A2 1.72667 -0.00605 0.00000 -0.01172 -0.01183 1.71485 A3 2.22063 -0.01130 0.00000 -0.01982 -0.01988 2.20075 A4 2.36976 0.00525 0.00000 -0.00859 -0.00901 2.36075 A5 1.99006 0.01226 0.00000 0.02880 0.02911 2.01917 A6 1.02941 -0.01129 0.00000 0.00807 0.00819 1.03760 A7 2.36976 0.00525 0.00000 -0.00859 -0.00901 2.36075 A8 1.72667 -0.00605 0.00000 -0.01172 -0.01183 1.71485 A9 1.02941 -0.01129 0.00000 0.00807 0.00819 1.03760 A10 1.98355 0.00247 0.00000 -0.00320 -0.00347 1.98008 A11 1.99006 0.01226 0.00000 0.02880 0.02911 2.01917 A12 2.22063 -0.01130 0.00000 -0.01982 -0.01988 2.20075 A13 2.06229 -0.01111 0.00000 -0.01624 -0.01627 2.04602 A14 2.14755 0.02175 0.00000 0.03264 0.03257 2.18012 A15 2.06981 -0.01088 0.00000 -0.01508 -0.01511 2.05470 A16 2.06229 -0.01111 0.00000 -0.01624 -0.01627 2.04602 A17 2.14755 0.02175 0.00000 0.03264 0.03257 2.18012 A18 2.06981 -0.01088 0.00000 -0.01508 -0.01511 2.05470 A19 2.00773 0.01052 0.00000 0.02276 0.02274 2.03047 A20 2.22865 -0.01134 0.00000 -0.01548 -0.01554 2.21310 A21 2.00033 0.00281 0.00000 0.00108 0.00084 2.00117 A22 2.22865 -0.01134 0.00000 -0.01548 -0.01554 2.21310 A23 2.00773 0.01052 0.00000 0.02276 0.02274 2.03047 A24 2.00033 0.00281 0.00000 0.00108 0.00084 2.00117 A25 0.88028 -0.00916 0.00000 -0.01043 -0.01032 0.86996 A26 2.40862 -0.00072 0.00000 -0.00987 -0.00988 2.39873 A27 1.72209 -0.00237 0.00000 -0.00590 -0.00605 1.71604 A28 0.88028 -0.00916 0.00000 -0.01043 -0.01032 0.86996 A29 1.72209 -0.00237 0.00000 -0.00590 -0.00605 1.71604 A30 2.40862 -0.00072 0.00000 -0.00987 -0.00988 2.39873 D1 -0.73225 0.00180 0.00000 -0.03826 -0.03810 -0.77035 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.90182 0.00655 0.00000 0.01845 0.01844 0.92026 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.73225 -0.00180 0.00000 0.03826 0.03810 0.77035 D6 -1.50753 0.00475 0.00000 0.05671 0.05655 -1.45098 D7 1.50753 -0.00475 0.00000 -0.05671 -0.05655 1.45098 D8 -0.90182 -0.00655 0.00000 -0.01845 -0.01844 -0.92026 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.11563 -0.00184 0.00000 -0.00588 -0.00592 -3.12155 D11 0.11754 0.00186 0.00000 -0.02214 -0.02218 0.09537 D12 -0.44685 0.00830 0.00000 0.00958 0.00951 -0.43734 D13 2.78632 0.01200 0.00000 -0.00668 -0.00675 2.77958 D14 1.82826 0.00857 0.00000 -0.01168 -0.01149 1.81676 D15 -1.22175 0.01227 0.00000 -0.02795 -0.02775 -1.24950 D16 -1.82826 -0.00857 0.00000 0.01168 0.01149 -1.81676 D17 1.22175 -0.01227 0.00000 0.02795 0.02775 1.24950 D18 0.44685 -0.00830 0.00000 -0.00958 -0.00951 0.43734 D19 -2.78632 -0.01200 0.00000 0.00668 0.00675 -2.77958 D20 3.11563 0.00184 0.00000 0.00588 0.00592 3.12155 D21 -0.11754 -0.00186 0.00000 0.02214 0.02218 -0.09537 D22 0.09351 0.00094 0.00000 -0.02509 -0.02510 0.06841 D23 2.89197 0.00918 0.00000 0.00606 0.00614 2.89811 D24 -3.14004 -0.00278 0.00000 -0.00880 -0.00881 3.13433 D25 -0.34158 0.00546 0.00000 0.02235 0.02243 -0.31915 D26 -2.89197 -0.00918 0.00000 -0.00606 -0.00614 -2.89811 D27 -0.09351 -0.00094 0.00000 0.02509 0.02510 -0.06841 D28 0.34158 -0.00546 0.00000 -0.02235 -0.02243 0.31915 D29 3.14004 0.00278 0.00000 0.00880 0.00881 -3.13433 D30 -1.07522 0.00211 0.00000 -0.02126 -0.02141 -1.09663 D31 1.97441 -0.00161 0.00000 -0.00497 -0.00512 1.96930 D32 1.07522 -0.00211 0.00000 0.02126 0.02141 1.09663 D33 -1.97441 0.00161 0.00000 0.00497 0.00512 -1.96930 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.82806 0.00861 0.00000 0.01027 0.01027 0.83833 D36 -1.66827 0.00829 0.00000 0.03696 0.03688 -1.63139 D37 1.66827 -0.00829 0.00000 -0.03696 -0.03688 1.63139 D38 -0.64526 0.00032 0.00000 -0.02669 -0.02661 -0.67187 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.82806 -0.00861 0.00000 -0.01027 -0.01027 -0.83833 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.64526 -0.00032 0.00000 0.02669 0.02661 0.67187 Item Value Threshold Converged? Maximum Force 0.030742 0.000450 NO RMS Force 0.008950 0.000300 NO Maximum Displacement 0.113997 0.001800 NO RMS Displacement 0.036272 0.001200 NO Predicted change in Energy= 2.788471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076031 -0.204438 0.058367 2 1 0 1.175686 0.042571 1.099658 3 1 0 2.022128 -0.333980 -0.444824 4 6 0 -1.753879 1.503059 -0.574474 5 1 0 -2.699976 1.632601 -0.071282 6 1 0 -1.853534 1.256049 -1.615765 7 6 0 -0.660526 2.136554 0.019696 8 1 0 -0.719381 2.332403 1.074783 9 6 0 -0.017322 -0.837933 -0.535803 10 1 0 0.041533 -1.033782 -1.590890 11 6 0 -1.186086 -1.150146 0.105922 12 1 0 -1.843248 -1.836223 -0.403960 13 1 0 -1.404773 -1.011048 1.147936 14 6 0 0.508238 2.448767 -0.622028 15 1 0 0.726925 2.309669 -1.664043 16 1 0 1.165400 3.134844 -0.112146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074818 0.000000 3 H 1.079390 1.801022 0.000000 4 C 3.365178 3.676696 4.201160 0.000000 5 H 4.201160 4.349718 5.128863 1.079390 0.000000 6 H 3.676696 4.245259 4.349718 1.074818 1.801022 7 C 2.915025 2.987098 3.676404 1.396343 2.102760 8 H 3.269888 2.972410 4.115176 2.116140 2.392895 9 C 1.396343 2.207553 2.102760 2.915025 3.676404 10 H 2.116140 3.111895 2.392895 3.269888 4.115176 11 C 2.452304 2.826314 3.355902 2.797289 3.172845 12 H 3.376190 3.860661 4.147232 3.344827 3.588509 13 H 2.827042 2.787689 3.839134 3.067459 3.186366 14 C 2.797289 3.033063 3.172845 2.452304 3.355902 15 H 3.067459 3.602661 3.186366 2.827042 3.839134 16 H 3.344827 3.321254 3.588509 3.376190 4.147232 6 7 8 9 10 6 H 0.000000 7 C 2.207553 0.000000 8 H 3.111895 1.074723 0.000000 9 C 2.987098 3.093520 3.624625 0.000000 10 H 2.972410 3.624625 4.360734 1.074723 0.000000 11 C 3.033063 3.329571 3.644812 1.369414 2.097560 12 H 3.321254 4.166687 4.563683 2.085179 2.367512 13 H 3.602661 3.425526 3.413763 2.188599 3.097335 14 C 2.826314 1.369414 2.097560 3.329571 3.644812 15 H 2.787689 2.188599 3.097335 3.425526 3.413763 16 H 3.860661 2.085179 2.367512 4.166687 4.563683 11 12 13 14 15 11 C 0.000000 12 H 1.078213 0.000000 13 H 1.073763 1.811507 0.000000 14 C 4.043862 4.892666 4.331594 0.000000 15 H 4.331594 5.038057 4.845464 1.073763 0.000000 16 H 4.892666 5.817958 5.038057 1.078213 1.811507 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414955 -0.853749 0.316420 2 1 0 1.514610 -0.606739 1.357712 3 1 0 2.361052 -0.983291 -0.186771 4 6 0 -1.414955 0.853749 -0.316420 5 1 0 -2.361052 0.983291 0.186771 6 1 0 -1.514610 0.606739 -1.357712 7 6 0 -0.321602 1.487244 0.277749 8 1 0 -0.380457 1.683092 1.332837 9 6 0 0.321602 -1.487244 -0.277749 10 1 0 0.380457 -1.683092 -1.332837 11 6 0 -0.847162 -1.799456 0.363975 12 1 0 -1.504324 -2.485534 -0.145907 13 1 0 -1.065849 -1.660359 1.405990 14 6 0 0.847162 1.799456 -0.363975 15 1 0 1.065849 1.660359 -1.405990 16 1 0 1.504324 2.485534 0.145907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6578273 2.6114244 1.8959800 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0089344636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.545814609 A.U. after 10 cycles Convg = 0.6169D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006960017 -0.001519321 -0.021720969 2 1 -0.010116557 -0.003810944 -0.001521287 3 1 -0.001940241 0.010783005 -0.001018022 4 6 -0.006960017 0.001519321 0.021720969 5 1 0.001940241 -0.010783005 0.001018022 6 1 0.010116557 0.003810944 0.001521287 7 6 -0.020222489 -0.012589406 -0.028976109 8 1 -0.003118465 0.007426122 -0.001897050 9 6 0.020222489 0.012589406 0.028976109 10 1 0.003118465 -0.007426122 0.001897050 11 6 -0.011349572 0.013755607 -0.016764227 12 1 -0.007491908 0.009869815 0.000200920 13 1 0.009846587 0.002613165 -0.001279860 14 6 0.011349572 -0.013755607 0.016764227 15 1 -0.009846587 -0.002613165 0.001279860 16 1 0.007491908 -0.009869815 -0.000200920 ------------------------------------------------------------------- Cartesian Forces: Max 0.028976109 RMS 0.011358565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032847378 RMS 0.007140465 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.00295 0.00506 0.01051 0.02022 0.02072 Eigenvalues --- 0.02142 0.02420 0.02436 0.02602 0.02736 Eigenvalues --- 0.02980 0.03107 0.03702 0.03753 0.06604 Eigenvalues --- 0.06713 0.09388 0.10090 0.10659 0.10700 Eigenvalues --- 0.11491 0.12199 0.13432 0.13773 0.15951 Eigenvalues --- 0.15969 0.17148 0.22487 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36176 0.36367 0.36432 0.44734 0.47569 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00548 -0.00649 0.17311 -0.00914 -0.00649 R6 R7 R8 R9 R10 1 0.00548 -0.00914 0.00494 -0.01343 0.00494 R11 R12 R13 R14 R15 1 -0.01343 -0.00686 0.00390 0.00390 -0.00686 R16 A1 A2 A3 A4 1 0.81244 -0.00112 -0.02203 -0.00516 -0.05955 A5 A6 A7 A8 A9 1 0.02462 0.05729 -0.05955 -0.02203 0.05729 A10 A11 A12 A13 A14 1 -0.00112 0.02462 -0.00516 0.01231 -0.00656 A15 A16 A17 A18 A19 1 0.00130 0.01231 -0.00656 0.00130 0.00694 A20 A21 A22 A23 A24 1 -0.00154 0.01813 -0.00154 0.00694 0.01813 A25 A26 A27 A28 A29 1 -0.04087 -0.03673 -0.00028 -0.04087 -0.00028 A30 D1 D2 D3 D4 1 -0.03673 -0.11167 0.00000 0.00753 0.00000 D5 D6 D7 D8 D9 1 0.11167 0.11920 -0.11920 -0.00753 0.00000 D10 D11 D12 D13 D14 1 -0.04569 -0.15935 0.00258 -0.11108 -0.06816 D15 D16 D17 D18 D19 1 -0.18182 0.06816 0.18182 -0.00258 0.11108 D20 D21 D22 D23 D24 1 0.04569 0.15935 -0.14355 -0.04719 -0.02894 D25 D26 D27 D28 D29 1 0.06741 0.04719 0.14355 -0.06741 0.02894 D30 D31 D32 D33 D34 1 -0.09687 0.01774 0.09687 -0.01774 0.00000 D35 D36 D37 D38 D39 1 -0.02106 -0.00114 0.00114 -0.01992 0.00000 D40 D41 D42 1 0.02106 0.00000 0.01992 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00187 0.00548 -0.03598 -0.00295 2 R2 -0.00178 -0.00649 0.00000 0.00506 3 R3 0.64270 0.17311 0.00000 0.01051 4 R4 -0.03913 -0.00914 0.00000 0.02022 5 R5 -0.00178 -0.00649 -0.00659 0.02072 6 R6 -0.00187 0.00548 -0.00887 0.02142 7 R7 -0.03913 -0.00914 0.00000 0.02420 8 R8 -0.00018 0.00494 0.00797 0.02436 9 R9 0.03908 -0.01343 0.00000 0.02602 10 R10 -0.00018 0.00494 -0.01469 0.02736 11 R11 0.03908 -0.01343 0.00490 0.02980 12 R12 0.00167 -0.00686 0.00000 0.03107 13 R13 0.00099 0.00390 0.00378 0.03702 14 R14 0.00099 0.00390 0.00000 0.03753 15 R15 0.00167 -0.00686 0.00000 0.06604 16 R16 -0.64670 0.81244 -0.02074 0.06713 17 A1 0.01059 -0.00112 -0.00665 0.09388 18 A2 -0.00510 -0.02203 0.00000 0.10090 19 A3 0.00832 -0.00516 0.00000 0.10659 20 A4 0.03027 -0.05955 -0.00885 0.10700 21 A5 0.01021 0.02462 0.00000 0.11491 22 A6 -0.09397 0.05729 -0.00705 0.12199 23 A7 0.03027 -0.05955 -0.02154 0.13432 24 A8 -0.00510 -0.02203 0.00000 0.13773 25 A9 -0.09397 0.05729 0.00000 0.15951 26 A10 0.01059 -0.00112 -0.00068 0.15969 27 A11 0.01021 0.02462 0.00000 0.17148 28 A12 0.00832 -0.00516 0.03225 0.22487 29 A13 -0.00236 0.01231 -0.00705 0.36028 30 A14 0.01106 -0.00656 0.00000 0.36030 31 A15 -0.00898 0.00130 0.00000 0.36030 32 A16 -0.00236 0.01231 -0.00113 0.36030 33 A17 0.01106 -0.00656 -0.00065 0.36063 34 A18 -0.00898 0.00130 0.00000 0.36063 35 A19 -0.00590 0.00694 0.00000 0.36063 36 A20 -0.00020 -0.00154 0.00169 0.36176 37 A21 -0.00941 0.01813 0.00000 0.36367 38 A22 -0.00020 -0.00154 -0.00197 0.36432 39 A23 -0.00590 0.00694 0.00735 0.44734 40 A24 -0.00941 0.01813 0.02310 0.47569 41 A25 0.07448 -0.04087 0.00000 0.49979 42 A26 -0.01874 -0.03673 0.00000 0.49979 43 A27 0.00090 -0.00028 0.000001000.00000 44 A28 0.07448 -0.04087 0.000001000.00000 45 A29 0.00090 -0.00028 0.000001000.00000 46 A30 -0.01874 -0.03673 0.000001000.00000 47 D1 0.04965 -0.11167 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03822 0.00753 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.04965 0.11167 0.000001000.00000 52 D6 -0.08787 0.11920 0.000001000.00000 53 D7 0.08787 -0.11920 0.000001000.00000 54 D8 0.03822 -0.00753 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01520 -0.04569 0.000001000.00000 57 D11 -0.01039 -0.15935 0.000001000.00000 58 D12 0.06323 0.00258 0.000001000.00000 59 D13 0.06804 -0.11108 0.000001000.00000 60 D14 0.08172 -0.06816 0.000001000.00000 61 D15 0.08654 -0.18182 0.000001000.00000 62 D16 -0.08172 0.06816 0.000001000.00000 63 D17 -0.08654 0.18182 0.000001000.00000 64 D18 -0.06323 -0.00258 0.000001000.00000 65 D19 -0.06804 0.11108 0.000001000.00000 66 D20 0.01520 0.04569 0.000001000.00000 67 D21 0.01039 0.15935 0.000001000.00000 68 D22 0.01427 -0.14355 0.000001000.00000 69 D23 -0.04878 -0.04719 0.000001000.00000 70 D24 0.00970 -0.02894 0.000001000.00000 71 D25 -0.05335 0.06741 0.000001000.00000 72 D26 0.04878 0.04719 0.000001000.00000 73 D27 -0.01427 0.14355 0.000001000.00000 74 D28 0.05335 -0.06741 0.000001000.00000 75 D29 -0.00970 0.02894 0.000001000.00000 76 D30 -0.07519 -0.09687 0.000001000.00000 77 D31 -0.07976 0.01774 0.000001000.00000 78 D32 0.07519 0.09687 0.000001000.00000 79 D33 0.07976 -0.01774 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.04304 -0.02106 0.000001000.00000 82 D36 0.09189 -0.00114 0.000001000.00000 83 D37 -0.09189 0.00114 0.000001000.00000 84 D38 -0.04884 -0.01992 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04304 0.02106 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04884 0.01992 0.000001000.00000 RFO step: Lambda0=3.453598819D-02 Lambda=-2.35131498D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.02947520 RMS(Int)= 0.00066631 Iteration 2 RMS(Cart)= 0.00045511 RMS(Int)= 0.00031631 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00031631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00329 0.00000 0.00012 0.00012 2.03123 R2 2.03975 -0.00252 0.00000 -0.00517 -0.00517 2.03458 R3 6.35926 -0.01123 0.00000 0.02666 0.02681 6.38608 R4 2.63871 -0.00707 0.00000 -0.00949 -0.00971 2.62900 R5 2.03975 -0.00252 0.00000 -0.00517 -0.00517 2.03458 R6 2.03111 -0.00329 0.00000 0.00012 0.00012 2.03123 R7 2.63871 -0.00707 0.00000 -0.00949 -0.00971 2.62900 R8 2.03093 -0.00034 0.00000 0.00243 0.00243 2.03336 R9 2.58782 0.01518 0.00000 0.00207 0.00200 2.58981 R10 2.03093 -0.00034 0.00000 0.00243 0.00243 2.03336 R11 2.58782 0.01518 0.00000 0.00207 0.00200 2.58981 R12 2.03753 -0.00181 0.00000 -0.00479 -0.00479 2.03274 R13 2.02912 -0.00291 0.00000 -0.00016 -0.00016 2.02896 R14 2.02912 -0.00291 0.00000 -0.00016 -0.00016 2.02896 R15 2.03753 -0.00181 0.00000 -0.00479 -0.00479 2.03274 R16 7.64179 -0.03285 0.00000 0.19142 0.19149 7.83328 A1 1.98008 0.00357 0.00000 0.00667 0.00552 1.98560 A2 1.71485 -0.00539 0.00000 -0.02112 -0.02153 1.69332 A3 2.20075 -0.00910 0.00000 -0.01985 -0.02007 2.18068 A4 2.36075 0.00268 0.00000 -0.02602 -0.02667 2.33408 A5 2.01917 0.00842 0.00000 0.03083 0.03149 2.05066 A6 1.03760 -0.00794 0.00000 0.00806 0.00834 1.04594 A7 2.36075 0.00268 0.00000 -0.02602 -0.02667 2.33408 A8 1.71485 -0.00539 0.00000 -0.02112 -0.02153 1.69332 A9 1.03760 -0.00794 0.00000 0.00806 0.00834 1.04594 A10 1.98008 0.00357 0.00000 0.00667 0.00552 1.98560 A11 2.01917 0.00842 0.00000 0.03083 0.03149 2.05066 A12 2.20075 -0.00910 0.00000 -0.01985 -0.02007 2.18068 A13 2.04602 -0.00737 0.00000 -0.00241 -0.00259 2.04343 A14 2.18012 0.01508 0.00000 0.01117 0.01090 2.19102 A15 2.05470 -0.00784 0.00000 -0.00634 -0.00652 2.04818 A16 2.04602 -0.00737 0.00000 -0.00241 -0.00259 2.04343 A17 2.18012 0.01508 0.00000 0.01117 0.01090 2.19102 A18 2.05470 -0.00784 0.00000 -0.00634 -0.00652 2.04818 A19 2.03047 0.00687 0.00000 0.01889 0.01869 2.04916 A20 2.21310 -0.00921 0.00000 -0.01942 -0.01972 2.19338 A21 2.00117 0.00373 0.00000 0.01405 0.01348 2.01465 A22 2.21310 -0.00921 0.00000 -0.01942 -0.01972 2.19338 A23 2.03047 0.00687 0.00000 0.01889 0.01869 2.04916 A24 2.00117 0.00373 0.00000 0.01405 0.01348 2.01465 A25 0.86996 -0.00549 0.00000 -0.01762 -0.01759 0.85237 A26 2.39873 -0.00168 0.00000 -0.02250 -0.02226 2.37647 A27 1.71604 -0.00281 0.00000 -0.01074 -0.01111 1.70493 A28 0.86996 -0.00549 0.00000 -0.01762 -0.01759 0.85237 A29 1.71604 -0.00281 0.00000 -0.01074 -0.01111 1.70493 A30 2.39873 -0.00168 0.00000 -0.02250 -0.02226 2.37647 D1 -0.77035 0.00149 0.00000 -0.05363 -0.05300 -0.82335 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.92026 0.00532 0.00000 0.01246 0.01257 0.93283 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.77035 -0.00149 0.00000 0.05363 0.05300 0.82335 D6 -1.45098 0.00383 0.00000 0.06610 0.06557 -1.38541 D7 1.45098 -0.00383 0.00000 -0.06610 -0.06557 1.38541 D8 -0.92026 -0.00532 0.00000 -0.01246 -0.01257 -0.93283 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.12155 -0.00122 0.00000 -0.01630 -0.01651 -3.13806 D11 0.09537 0.00134 0.00000 -0.05493 -0.05511 0.04025 D12 -0.43734 0.00771 0.00000 0.03275 0.03284 -0.40450 D13 2.77958 0.01027 0.00000 -0.00588 -0.00576 2.77382 D14 1.81676 0.00663 0.00000 -0.00794 -0.00799 1.80878 D15 -1.24950 0.00918 0.00000 -0.04657 -0.04659 -1.29609 D16 -1.81676 -0.00663 0.00000 0.00794 0.00799 -1.80878 D17 1.24950 -0.00918 0.00000 0.04657 0.04659 1.29609 D18 0.43734 -0.00771 0.00000 -0.03275 -0.03284 0.40450 D19 -2.77958 -0.01027 0.00000 0.00588 0.00576 -2.77382 D20 3.12155 0.00122 0.00000 0.01630 0.01651 3.13806 D21 -0.09537 -0.00134 0.00000 0.05493 0.05511 -0.04025 D22 0.06841 0.00114 0.00000 -0.04336 -0.04325 0.02516 D23 2.89811 0.00762 0.00000 0.01328 0.01362 2.91173 D24 3.13433 -0.00140 0.00000 -0.00440 -0.00440 3.12993 D25 -0.31915 0.00508 0.00000 0.05224 0.05247 -0.26668 D26 -2.89811 -0.00762 0.00000 -0.01328 -0.01362 -2.91173 D27 -0.06841 -0.00114 0.00000 0.04336 0.04325 -0.02516 D28 0.31915 -0.00508 0.00000 -0.05224 -0.05247 0.26668 D29 -3.13433 0.00140 0.00000 0.00440 0.00440 -3.12993 D30 -1.09663 0.00113 0.00000 -0.02781 -0.02775 -1.12438 D31 1.96930 -0.00141 0.00000 0.01116 0.01110 1.98040 D32 1.09663 -0.00113 0.00000 0.02781 0.02775 1.12438 D33 -1.96930 0.00141 0.00000 -0.01116 -0.01110 -1.98040 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.83833 0.00720 0.00000 0.00697 0.00682 0.84515 D36 -1.63139 0.00720 0.00000 0.03318 0.03291 -1.59848 D37 1.63139 -0.00720 0.00000 -0.03318 -0.03291 1.59848 D38 -0.67187 0.00000 0.00000 -0.02621 -0.02609 -0.69796 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.83833 -0.00720 0.00000 -0.00697 -0.00682 -0.84515 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.67187 0.00000 0.00000 0.02621 0.02609 0.69796 Item Value Threshold Converged? Maximum Force 0.032847 0.000450 NO RMS Force 0.007140 0.000300 NO Maximum Displacement 0.102205 0.001800 NO RMS Displacement 0.029511 0.001200 NO Predicted change in Energy= 3.540906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067046 -0.231848 0.061068 2 1 0 1.146210 0.019926 1.103040 3 1 0 2.017357 -0.323041 -0.436704 4 6 0 -1.744893 1.530469 -0.577175 5 1 0 -2.695205 1.621662 -0.079402 6 1 0 -1.824058 1.278694 -1.619147 7 6 0 -0.649374 2.154646 0.010785 8 1 0 -0.706109 2.350851 1.067232 9 6 0 -0.028474 -0.856025 -0.526891 10 1 0 0.028261 -1.052230 -1.583339 11 6 0 -1.187132 -1.204230 0.116890 12 1 0 -1.859005 -1.868396 -0.397461 13 1 0 -1.390640 -1.060403 1.161247 14 6 0 0.509284 2.502851 -0.632997 15 1 0 0.712792 2.359024 -1.677354 16 1 0 1.181157 3.167017 -0.118646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074879 0.000000 3 H 1.076655 1.802037 0.000000 4 C 3.379366 3.669243 4.196399 0.000000 5 H 4.196399 4.326684 5.110556 1.076655 0.000000 6 H 3.669243 4.221054 4.326684 1.074879 1.802037 7 C 2.940064 2.995692 3.667510 1.391206 2.116041 8 H 3.290407 2.977512 4.102291 2.110965 2.408940 9 C 1.391206 2.191769 2.116041 2.940064 3.667510 10 H 2.110965 3.100962 2.408940 3.290407 4.102291 11 C 2.455598 2.813456 3.369230 2.876005 3.209125 12 H 3.383831 3.853386 4.173230 3.405526 3.602901 13 H 2.817289 2.757917 3.835570 3.140100 3.230259 14 C 2.876005 3.095871 3.209125 2.455598 3.369230 15 H 3.140100 3.659211 3.230259 2.817289 3.835570 16 H 3.405526 3.376080 3.602901 3.383831 4.173230 6 7 8 9 10 6 H 0.000000 7 C 2.191769 0.000000 8 H 3.100962 1.076010 0.000000 9 C 2.995692 3.120697 3.644787 0.000000 10 H 2.977512 3.644787 4.375590 1.076010 0.000000 11 C 3.095871 3.403306 3.711218 1.370471 2.095486 12 H 3.376080 4.220751 4.612650 2.095828 2.373648 13 H 3.659211 3.494221 3.480528 2.178779 3.089676 14 C 2.813456 1.370471 2.095486 3.403306 3.711218 15 H 2.757917 2.178779 3.089676 3.494221 3.480528 16 H 3.853386 2.095828 2.373648 4.220751 4.612650 11 12 13 14 15 11 C 0.000000 12 H 1.075680 0.000000 13 H 1.073677 1.817083 0.000000 14 C 4.145192 4.977155 4.418802 0.000000 15 H 4.418802 5.111101 4.916764 1.073677 0.000000 16 H 4.977155 5.888609 5.111101 1.075680 1.817083 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405970 -0.881159 0.319121 2 1 0 1.485134 -0.629384 1.361094 3 1 0 2.356281 -0.972351 -0.178651 4 6 0 -1.405970 0.881159 -0.319121 5 1 0 -2.356281 0.972351 0.178651 6 1 0 -1.485134 0.629384 -1.361094 7 6 0 -0.310450 1.505335 0.268838 8 1 0 -0.367185 1.701540 1.325286 9 6 0 0.310450 -1.505335 -0.268838 10 1 0 0.367185 -1.701540 -1.325286 11 6 0 -0.848208 -1.853541 0.374944 12 1 0 -1.520081 -2.517707 -0.139407 13 1 0 -1.051716 -1.709714 1.419301 14 6 0 0.848208 1.853541 -0.374944 15 1 0 1.051716 1.709714 -1.419301 16 1 0 1.520081 2.517707 0.139407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7015219 2.5060277 1.8456277 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8490659248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.542212386 A.U. after 10 cycles Convg = 0.6269D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005852091 0.002199467 -0.015142787 2 1 -0.008157864 -0.003698907 -0.001440725 3 1 -0.002190300 0.008437881 -0.002348496 4 6 -0.005852091 -0.002199467 0.015142787 5 1 0.002190300 -0.008437881 0.002348496 6 1 0.008157864 0.003698907 0.001440725 7 6 -0.018735512 -0.006011254 -0.021354945 8 1 -0.002731832 0.006298944 -0.002125694 9 6 0.018735512 0.006011254 0.021354945 10 1 0.002731832 -0.006298944 0.002125694 11 6 -0.008261382 0.019645054 -0.014228216 12 1 -0.006409790 0.007887417 0.000039277 13 1 0.008063767 0.001389831 -0.001220471 14 6 0.008261382 -0.019645054 0.014228216 15 1 -0.008063767 -0.001389831 0.001220471 16 1 0.006409790 -0.007887417 -0.000039277 ------------------------------------------------------------------- Cartesian Forces: Max 0.021354945 RMS 0.009476767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032066535 RMS 0.006184744 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 --- -0.00133 0.00498 0.01080 0.02090 0.02117 Eigenvalues --- 0.02253 0.02390 0.02417 0.02796 0.02848 Eigenvalues --- 0.02980 0.03126 0.03761 0.03850 0.06423 Eigenvalues --- 0.06843 0.09097 0.09898 0.10392 0.10747 Eigenvalues --- 0.11592 0.12222 0.13482 0.13871 0.15989 Eigenvalues --- 0.15999 0.17147 0.22356 0.36027 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36170 0.36367 0.36425 0.44839 0.47555 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00152 -0.00300 0.34051 -0.00632 -0.00300 R6 R7 R8 R9 R10 1 0.00152 -0.00632 -0.00027 -0.00083 -0.00027 R11 R12 R13 R14 R15 1 -0.00083 -0.00211 0.00045 0.00045 -0.00211 R16 A1 A2 A3 A4 1 0.77223 0.01027 -0.03084 -0.00032 -0.07157 A5 A6 A7 A8 A9 1 0.01862 0.04438 -0.07157 -0.03084 0.04438 A10 A11 A12 A13 A14 1 0.01027 0.01862 -0.00032 0.00179 0.01009 A15 A16 A17 A18 A19 1 -0.00895 0.00179 0.01009 -0.00895 -0.00219 A20 A21 A22 A23 A24 1 -0.00046 0.02037 -0.00046 -0.00219 0.02037 A25 A26 A27 A28 A29 1 -0.02866 -0.04430 0.00062 -0.02866 0.00062 A30 D1 D2 D3 D4 1 -0.04430 -0.10136 0.00000 -0.00679 0.00000 D5 D6 D7 D8 D9 1 0.10136 0.09458 -0.09458 0.00679 0.00000 D10 D11 D12 D13 D14 1 -0.07349 -0.17096 0.01334 -0.08412 -0.06739 D15 D16 D17 D18 D19 1 -0.16486 0.06739 0.16486 -0.01334 0.08412 D20 D21 D22 D23 D24 1 0.07349 0.17096 -0.14061 -0.05227 -0.04271 D25 D26 D27 D28 D29 1 0.04564 0.05227 0.14061 -0.04564 0.04271 D30 D31 D32 D33 D34 1 -0.10854 -0.01063 0.10854 0.01063 0.00000 D35 D36 D37 D38 D39 1 -0.01574 0.00575 -0.00575 -0.02149 0.00000 D40 D41 D42 1 0.01574 0.00000 0.02149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00193 0.00152 -0.03441 -0.00133 2 R2 -0.00205 -0.00300 0.00000 0.00498 3 R3 0.64594 0.34051 0.00000 0.01080 4 R4 -0.03919 -0.00632 0.00000 0.02090 5 R5 -0.00205 -0.00300 0.01078 0.02117 6 R6 -0.00193 0.00152 -0.00213 0.02253 7 R7 -0.03919 -0.00632 0.00919 0.02390 8 R8 -0.00009 -0.00027 0.00000 0.02417 9 R9 0.03917 -0.00083 0.00000 0.02796 10 R10 -0.00009 -0.00027 -0.01268 0.02848 11 R11 0.03917 -0.00083 0.00230 0.02980 12 R12 0.00144 -0.00211 0.00000 0.03126 13 R13 0.00093 0.00045 0.00401 0.03761 14 R14 0.00093 0.00045 0.00000 0.03850 15 R15 0.00144 -0.00211 0.00000 0.06423 16 R16 -0.64031 0.77223 -0.01553 0.06843 17 A1 0.01174 0.01027 -0.00674 0.09097 18 A2 -0.00702 -0.03084 0.00000 0.09898 19 A3 0.00632 -0.00032 0.00000 0.10392 20 A4 0.03354 -0.07157 -0.00832 0.10747 21 A5 0.00905 0.01862 0.00000 0.11592 22 A6 -0.09698 0.04438 -0.00744 0.12222 23 A7 0.03354 -0.07157 -0.01703 0.13482 24 A8 -0.00702 -0.03084 0.00000 0.13871 25 A9 -0.09698 0.04438 0.00000 0.15989 26 A10 0.01174 0.01027 -0.00064 0.15999 27 A11 0.00905 0.01862 0.00000 0.17147 28 A12 0.00632 -0.00032 0.02548 0.22356 29 A13 -0.00187 0.00179 -0.00541 0.36027 30 A14 0.01285 0.01009 -0.00069 0.36030 31 A15 -0.01106 -0.00895 0.00000 0.36030 32 A16 -0.00187 0.00179 0.00000 0.36030 33 A17 0.01285 0.01009 0.00053 0.36063 34 A18 -0.01106 -0.00895 0.00000 0.36063 35 A19 -0.00290 -0.00219 0.00000 0.36063 36 A20 0.00013 -0.00046 0.00192 0.36170 37 A21 -0.00929 0.02037 0.00000 0.36367 38 A22 0.00013 -0.00046 -0.00243 0.36425 39 A23 -0.00290 -0.00219 0.00745 0.44839 40 A24 -0.00929 0.02037 0.01866 0.47555 41 A25 0.07447 -0.02866 0.00000 0.49979 42 A26 -0.02206 -0.04430 0.00000 0.49979 43 A27 0.00110 0.00062 0.000001000.00000 44 A28 0.07447 -0.02866 0.000001000.00000 45 A29 0.00110 0.00062 0.000001000.00000 46 A30 -0.02206 -0.04430 0.000001000.00000 47 D1 0.04585 -0.10136 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03869 -0.00679 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.04585 0.10136 0.000001000.00000 52 D6 -0.08455 0.09458 0.000001000.00000 53 D7 0.08455 -0.09458 0.000001000.00000 54 D8 0.03869 0.00679 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01534 -0.07349 0.000001000.00000 57 D11 -0.01216 -0.17096 0.000001000.00000 58 D12 0.06726 0.01334 0.000001000.00000 59 D13 0.07044 -0.08412 0.000001000.00000 60 D14 0.08266 -0.06739 0.000001000.00000 61 D15 0.08584 -0.16486 0.000001000.00000 62 D16 -0.08266 0.06739 0.000001000.00000 63 D17 -0.08584 0.16486 0.000001000.00000 64 D18 -0.06726 -0.01334 0.000001000.00000 65 D19 -0.07044 0.08412 0.000001000.00000 66 D20 0.01534 0.07349 0.000001000.00000 67 D21 0.01216 0.17096 0.000001000.00000 68 D22 0.01133 -0.14061 0.000001000.00000 69 D23 -0.04820 -0.05227 0.000001000.00000 70 D24 0.00831 -0.04271 0.000001000.00000 71 D25 -0.05122 0.04564 0.000001000.00000 72 D26 0.04820 0.05227 0.000001000.00000 73 D27 -0.01133 0.14061 0.000001000.00000 74 D28 0.05122 -0.04564 0.000001000.00000 75 D29 -0.00831 0.04271 0.000001000.00000 76 D30 -0.07822 -0.10854 0.000001000.00000 77 D31 -0.08123 -0.01063 0.000001000.00000 78 D32 0.07822 0.10854 0.000001000.00000 79 D33 0.08123 0.01063 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.04529 -0.01574 0.000001000.00000 82 D36 0.09438 0.00575 0.000001000.00000 83 D37 -0.09438 -0.00575 0.000001000.00000 84 D38 -0.04909 -0.02149 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04529 0.01574 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04909 0.02149 0.000001000.00000 RFO step: Lambda0=3.375548272D-02 Lambda=-1.84944827D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.02843565 RMS(Int)= 0.00061196 Iteration 2 RMS(Cart)= 0.00039270 RMS(Int)= 0.00032644 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00032644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 -0.00286 0.00000 -0.00125 -0.00125 2.02998 R2 2.03458 -0.00156 0.00000 -0.00287 -0.00287 2.03172 R3 6.38608 -0.00921 0.00000 0.12432 0.12436 6.51044 R4 2.62900 -0.00507 0.00000 -0.00636 -0.00657 2.62243 R5 2.03458 -0.00156 0.00000 -0.00287 -0.00287 2.03172 R6 2.03123 -0.00286 0.00000 -0.00125 -0.00125 2.02998 R7 2.62900 -0.00507 0.00000 -0.00636 -0.00657 2.62243 R8 2.03336 -0.00079 0.00000 -0.00005 -0.00005 2.03331 R9 2.58981 0.01285 0.00000 0.00604 0.00583 2.59565 R10 2.03336 -0.00079 0.00000 -0.00005 -0.00005 2.03331 R11 2.58981 0.01285 0.00000 0.00604 0.00583 2.59565 R12 2.03274 -0.00089 0.00000 -0.00205 -0.00205 2.03069 R13 2.02896 -0.00253 0.00000 -0.00132 -0.00132 2.02763 R14 2.02896 -0.00253 0.00000 -0.00132 -0.00132 2.02763 R15 2.03274 -0.00089 0.00000 -0.00205 -0.00205 2.03069 R16 7.83328 -0.03207 0.00000 0.16801 0.16825 8.00153 A1 1.98560 0.00333 0.00000 0.01013 0.00868 1.99428 A2 1.69332 -0.00455 0.00000 -0.02322 -0.02374 1.66957 A3 2.18068 -0.00721 0.00000 -0.01306 -0.01348 2.16720 A4 2.33408 0.00229 0.00000 -0.03131 -0.03152 2.30256 A5 2.05066 0.00611 0.00000 0.02434 0.02466 2.07532 A6 1.04594 -0.00670 0.00000 0.00220 0.00229 1.04824 A7 2.33408 0.00229 0.00000 -0.03131 -0.03152 2.30256 A8 1.69332 -0.00455 0.00000 -0.02322 -0.02374 1.66957 A9 1.04594 -0.00670 0.00000 0.00220 0.00229 1.04824 A10 1.98560 0.00333 0.00000 0.01013 0.00868 1.99428 A11 2.05066 0.00611 0.00000 0.02434 0.02466 2.07532 A12 2.18068 -0.00721 0.00000 -0.01306 -0.01348 2.16720 A13 2.04343 -0.00597 0.00000 -0.00571 -0.00575 2.03768 A14 2.19102 0.01213 0.00000 0.01620 0.01592 2.20694 A15 2.04818 -0.00624 0.00000 -0.00959 -0.00964 2.03855 A16 2.04343 -0.00597 0.00000 -0.00571 -0.00575 2.03768 A17 2.19102 0.01213 0.00000 0.01620 0.01592 2.20694 A18 2.04818 -0.00624 0.00000 -0.00959 -0.00964 2.03855 A19 2.04916 0.00494 0.00000 0.01288 0.01287 2.06202 A20 2.19338 -0.00713 0.00000 -0.01520 -0.01540 2.17798 A21 2.01465 0.00303 0.00000 0.01194 0.01135 2.02601 A22 2.19338 -0.00713 0.00000 -0.01520 -0.01540 2.17798 A23 2.04916 0.00494 0.00000 0.01288 0.01287 2.06202 A24 2.01465 0.00303 0.00000 0.01194 0.01135 2.02601 A25 0.85237 -0.00356 0.00000 -0.00784 -0.00775 0.84461 A26 2.37647 -0.00156 0.00000 -0.02580 -0.02578 2.35069 A27 1.70493 -0.00233 0.00000 -0.00877 -0.00904 1.69590 A28 0.85237 -0.00356 0.00000 -0.00784 -0.00775 0.84461 A29 1.70493 -0.00233 0.00000 -0.00877 -0.00904 1.69590 A30 2.37647 -0.00156 0.00000 -0.02580 -0.02578 2.35069 D1 -0.82335 0.00176 0.00000 -0.04835 -0.04766 -0.87101 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.93283 0.00385 0.00000 0.00151 0.00161 0.93444 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.82335 -0.00176 0.00000 0.04835 0.04766 0.87101 D6 -1.38541 0.00209 0.00000 0.04985 0.04927 -1.33614 D7 1.38541 -0.00209 0.00000 -0.04985 -0.04927 1.33614 D8 -0.93283 -0.00385 0.00000 -0.00151 -0.00161 -0.93444 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.13806 -0.00084 0.00000 -0.02986 -0.03007 3.11505 D11 0.04025 0.00209 0.00000 -0.05976 -0.05992 -0.01967 D12 -0.40450 0.00674 0.00000 0.03617 0.03644 -0.36806 D13 2.77382 0.00968 0.00000 0.00626 0.00660 2.78041 D14 1.80878 0.00595 0.00000 -0.00829 -0.00827 1.80050 D15 -1.29609 0.00888 0.00000 -0.03820 -0.03812 -1.33421 D16 -1.80878 -0.00595 0.00000 0.00829 0.00827 -1.80050 D17 1.29609 -0.00888 0.00000 0.03820 0.03812 1.33421 D18 0.40450 -0.00674 0.00000 -0.03617 -0.03644 0.36806 D19 -2.77382 -0.00968 0.00000 -0.00626 -0.00660 -2.78041 D20 3.13806 0.00084 0.00000 0.02986 0.03007 -3.11505 D21 -0.04025 -0.00209 0.00000 0.05976 0.05992 0.01967 D22 0.02516 0.00208 0.00000 -0.04068 -0.04068 -0.01552 D23 2.91173 0.00671 0.00000 0.00775 0.00802 2.91975 D24 3.12993 -0.00086 0.00000 -0.01063 -0.01074 3.11919 D25 -0.26668 0.00378 0.00000 0.03780 0.03796 -0.22872 D26 -2.91173 -0.00671 0.00000 -0.00775 -0.00802 -2.91975 D27 -0.02516 -0.00208 0.00000 0.04068 0.04068 0.01552 D28 0.26668 -0.00378 0.00000 -0.03780 -0.03796 0.22872 D29 -3.12993 0.00086 0.00000 0.01063 0.01074 -3.11919 D30 -1.12438 0.00129 0.00000 -0.03533 -0.03534 -1.15972 D31 1.98040 -0.00165 0.00000 -0.00528 -0.00540 1.97499 D32 1.12438 -0.00129 0.00000 0.03533 0.03534 1.15972 D33 -1.98040 0.00165 0.00000 0.00528 0.00540 -1.97499 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.84515 0.00581 0.00000 0.00827 0.00828 0.85344 D36 -1.59848 0.00603 0.00000 0.03689 0.03665 -1.56182 D37 1.59848 -0.00603 0.00000 -0.03689 -0.03665 1.56182 D38 -0.69796 -0.00021 0.00000 -0.02862 -0.02837 -0.72633 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.84515 -0.00581 0.00000 -0.00827 -0.00828 -0.85344 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.69796 0.00021 0.00000 0.02862 0.02837 0.72633 Item Value Threshold Converged? Maximum Force 0.032067 0.000450 NO RMS Force 0.006185 0.000300 NO Maximum Displacement 0.092927 0.001800 NO RMS Displacement 0.028372 0.001200 NO Predicted change in Energy= 4.562324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077868 -0.274764 0.067668 2 1 0 1.142651 -0.006938 1.105943 3 1 0 2.027314 -0.334789 -0.433203 4 6 0 -1.755716 1.573385 -0.583774 5 1 0 -2.705162 1.633410 -0.082904 6 1 0 -1.820499 1.305559 -1.622050 7 6 0 -0.651253 2.180400 -0.002838 8 1 0 -0.704929 2.373534 1.054308 9 6 0 -0.026595 -0.881779 -0.513268 10 1 0 0.027081 -1.074913 -1.570415 11 6 0 -1.184020 -1.253405 0.126201 12 1 0 -1.868301 -1.895932 -0.396937 13 1 0 -1.381860 -1.103683 1.170099 14 6 0 0.506173 2.552026 -0.642308 15 1 0 0.704012 2.402304 -1.686206 16 1 0 1.190453 3.194553 -0.119169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074218 0.000000 3 H 1.075138 1.805294 0.000000 4 C 3.445175 3.708517 4.239707 0.000000 5 H 4.239707 4.348536 5.137397 1.075138 0.000000 6 H 3.708517 4.236137 4.348536 1.074218 1.805294 7 C 3.003774 3.038410 3.699474 1.387729 2.127005 8 H 3.341453 3.013779 4.124665 2.104212 2.417015 9 C 1.387729 2.180443 2.127005 3.003774 3.699474 10 H 2.104212 3.089978 2.417015 3.341453 4.124665 11 C 2.465219 2.815488 3.386658 2.970125 3.269755 12 H 3.394696 3.859117 4.196939 3.476168 3.640771 13 H 2.820058 2.753202 3.845028 3.222194 3.288286 14 C 2.970125 3.163825 3.269755 2.465219 3.386658 15 H 3.222194 3.713886 3.288286 2.820058 3.845028 16 H 3.476168 3.428226 3.640771 3.394696 4.196939 6 7 8 9 10 6 H 0.000000 7 C 2.180443 0.000000 8 H 3.089978 1.075984 0.000000 9 C 3.038410 3.166650 3.676207 0.000000 10 H 3.013779 3.676207 4.395088 1.075984 0.000000 11 C 3.163825 3.477285 3.774334 1.373558 2.092160 12 H 3.428226 4.272353 4.657026 2.105688 2.375626 13 H 3.713886 3.562972 3.544387 2.172490 3.081617 14 C 2.815488 1.373558 2.092160 3.477285 3.774334 15 H 2.753202 2.172490 3.081617 3.562972 3.544387 16 H 3.859117 2.105688 2.375626 4.272353 4.657026 11 12 13 14 15 11 C 0.000000 12 H 1.074595 0.000000 13 H 1.072977 1.822056 0.000000 14 C 4.234226 5.048036 4.495965 0.000000 15 H 4.495965 5.172412 4.980089 1.072977 0.000000 16 H 5.048036 5.945265 5.172412 1.074595 1.822056 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416792 -0.924074 0.325721 2 1 0 1.481575 -0.656248 1.363997 3 1 0 2.366238 -0.984100 -0.175150 4 6 0 -1.416792 0.924074 -0.325721 5 1 0 -2.366238 0.984100 0.175150 6 1 0 -1.481575 0.656248 -1.363997 7 6 0 -0.312329 1.531089 0.255215 8 1 0 -0.366005 1.724224 1.312362 9 6 0 0.312329 -1.531089 -0.255215 10 1 0 0.366005 -1.724224 -1.312362 11 6 0 -0.845096 -1.902716 0.384255 12 1 0 -1.529377 -2.545243 -0.138884 13 1 0 -1.042936 -1.752993 1.428152 14 6 0 0.845096 1.902716 -0.384255 15 1 0 1.042936 1.752993 -1.428152 16 1 0 1.529377 2.545243 0.138884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6777617 2.3975785 1.7804334 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1191710113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.537639911 A.U. after 10 cycles Convg = 0.8251D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002460824 0.006220913 -0.010436571 2 1 -0.006243501 -0.004091752 -0.000706053 3 1 -0.002710627 0.006693177 -0.002987231 4 6 -0.002460824 -0.006220913 0.010436571 5 1 0.002710627 -0.006693177 0.002987231 6 1 0.006243501 0.004091752 0.000706053 7 6 -0.015756666 -0.000691815 -0.015761490 8 1 -0.002607620 0.005925966 -0.001463260 9 6 0.015756666 0.000691815 0.015761490 10 1 0.002607620 -0.005925966 0.001463260 11 6 -0.004459213 0.024267421 -0.012907587 12 1 -0.005083920 0.006732945 0.000151782 13 1 0.006634502 0.000159879 -0.000528379 14 6 0.004459213 -0.024267421 0.012907587 15 1 -0.006634502 -0.000159879 0.000528379 16 1 0.005083920 -0.006732945 -0.000151782 ------------------------------------------------------------------- Cartesian Forces: Max 0.024267421 RMS 0.008423984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031156166 RMS 0.005252248 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 --- 0.02159 0.00489 0.01107 -0.00150 0.02183 Eigenvalues --- 0.02294 0.02366 0.02416 0.02905 0.02959 Eigenvalues --- 0.03032 0.03187 0.03806 0.03938 0.06284 Eigenvalues --- 0.06765 0.08947 0.09702 0.10195 0.10766 Eigenvalues --- 0.11696 0.12266 0.13556 0.13919 0.16000 Eigenvalues --- 0.16007 0.17170 0.22456 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36171 0.36367 0.36428 0.45090 0.47625 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00366 0.00478 0.74781 0.00850 0.00478 R6 R7 R8 R9 R10 1 -0.00366 0.00850 -0.00367 0.00693 -0.00367 R11 R12 R13 R14 R15 1 0.00693 0.00518 -0.00252 -0.00252 0.00518 R16 A1 A2 A3 A4 1 -0.36714 -0.00243 0.00686 0.02724 -0.00460 A5 A6 A7 A8 A9 1 0.00723 -0.08387 -0.00460 0.00686 -0.08387 A10 A11 A12 A13 A14 1 -0.00243 0.00723 0.02724 -0.00945 0.02022 A15 A16 A17 A18 A19 1 -0.01109 -0.00945 0.02022 -0.01109 0.03774 A20 A21 A22 A23 A24 1 0.01521 -0.04649 0.01521 0.03774 -0.04649 A25 A26 A27 A28 A29 1 0.06881 -0.03701 -0.01037 0.06881 -0.01037 A30 D1 D2 D3 D4 1 -0.03701 0.00063 0.00000 -0.05344 0.00000 D5 D6 D7 D8 D9 1 -0.00063 -0.05407 0.05407 0.05344 0.00000 D10 D11 D12 D13 D14 1 -0.10689 -0.04779 0.00677 0.06586 -0.02415 D15 D16 D17 D18 D19 1 0.03494 0.02415 -0.03494 -0.00677 -0.06586 D20 D21 D22 D23 D24 1 0.10689 0.04779 -0.05620 -0.02300 -0.11532 D25 D26 D27 D28 D29 1 -0.08212 0.02300 0.05620 0.08212 0.11532 D30 D31 D32 D33 D34 1 -0.09843 -0.15755 0.09843 0.15755 0.00000 D35 D36 D37 D38 D39 1 0.00839 0.16265 -0.16265 -0.15426 0.00000 D40 D41 D42 1 -0.00839 0.00000 0.15426 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8772 Tangent TS vect // Eig F Eigenval 1 R1 -0.00201 -0.00366 0.00703 0.02159 2 R2 -0.00220 0.00478 0.00000 0.00489 3 R3 0.65254 0.74781 0.00000 0.01107 4 R4 -0.03943 0.00850 -0.03358 -0.00150 5 R5 -0.00220 0.00478 0.00000 0.02183 6 R6 -0.00201 -0.00366 -0.00647 0.02294 7 R7 -0.03943 0.00850 0.00856 0.02366 8 R8 -0.00009 -0.00367 0.00000 0.02416 9 R9 0.03965 0.00693 0.01130 0.02905 10 R10 -0.00009 -0.00367 0.00000 0.02959 11 R11 0.03965 0.00693 -0.00252 0.03032 12 R12 0.00134 0.00518 0.00000 0.03187 13 R13 0.00085 -0.00252 0.00441 0.03806 14 R14 0.00085 -0.00252 0.00000 0.03938 15 R15 0.00134 0.00518 0.00000 0.06284 16 R16 -0.63239 -0.36714 -0.01341 0.06765 17 A1 0.01286 -0.00243 -0.00649 0.08947 18 A2 -0.00769 0.00686 0.00000 0.09702 19 A3 0.00378 0.02724 0.00000 0.10195 20 A4 0.03468 -0.00460 -0.00700 0.10766 21 A5 0.00692 0.00723 0.00000 0.11696 22 A6 -0.09882 -0.08387 -0.00592 0.12266 23 A7 0.03468 -0.00460 -0.01206 0.13556 24 A8 -0.00769 0.00686 0.00000 0.13919 25 A9 -0.09882 -0.08387 0.00000 0.16000 26 A10 0.01286 -0.00243 -0.00044 0.16007 27 A11 0.00692 0.00723 0.00000 0.17170 28 A12 0.00378 0.02724 0.01724 0.22456 29 A13 -0.00158 -0.00945 -0.00420 0.36026 30 A14 0.01414 0.02022 0.00009 0.36030 31 A15 -0.01257 -0.01109 0.00000 0.36030 32 A16 -0.00158 -0.00945 0.00000 0.36030 33 A17 0.01414 0.02022 0.00040 0.36063 34 A18 -0.01257 -0.01109 0.00000 0.36063 35 A19 -0.00023 0.03774 0.00000 0.36063 36 A20 0.00014 0.01521 0.00107 0.36171 37 A21 -0.00928 -0.04649 0.00000 0.36367 38 A22 0.00014 0.01521 -0.00113 0.36428 39 A23 -0.00023 0.03774 0.00526 0.45090 40 A24 -0.00928 -0.04649 0.01361 0.47625 41 A25 0.07562 0.06881 0.00000 0.49979 42 A26 -0.02509 -0.03701 0.00000 0.49979 43 A27 0.00064 -0.01037 0.000001000.00000 44 A28 0.07562 0.06881 0.000001000.00000 45 A29 0.00064 -0.01037 0.000001000.00000 46 A30 -0.02509 -0.03701 0.000001000.00000 47 D1 0.04175 0.00063 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03933 -0.05344 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.04175 -0.00063 0.000001000.00000 52 D6 -0.08108 -0.05407 0.000001000.00000 53 D7 0.08108 0.05407 0.000001000.00000 54 D8 0.03933 0.05344 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01632 -0.10689 0.000001000.00000 57 D11 -0.01484 -0.04779 0.000001000.00000 58 D12 0.07023 0.00677 0.000001000.00000 59 D13 0.07172 0.06586 0.000001000.00000 60 D14 0.08190 -0.02415 0.000001000.00000 61 D15 0.08338 0.03494 0.000001000.00000 62 D16 -0.08190 0.02415 0.000001000.00000 63 D17 -0.08338 -0.03494 0.000001000.00000 64 D18 -0.07023 -0.00677 0.000001000.00000 65 D19 -0.07172 -0.06586 0.000001000.00000 66 D20 0.01632 0.10689 0.000001000.00000 67 D21 0.01484 0.04779 0.000001000.00000 68 D22 0.00868 -0.05620 0.000001000.00000 69 D23 -0.04801 -0.02300 0.000001000.00000 70 D24 0.00723 -0.11532 0.000001000.00000 71 D25 -0.04946 -0.08212 0.000001000.00000 72 D26 0.04801 0.02300 0.000001000.00000 73 D27 -0.00868 0.05620 0.000001000.00000 74 D28 0.04946 0.08212 0.000001000.00000 75 D29 -0.00723 0.11532 0.000001000.00000 76 D30 -0.08050 -0.09843 0.000001000.00000 77 D31 -0.08194 -0.15755 0.000001000.00000 78 D32 0.08050 0.09843 0.000001000.00000 79 D33 0.08194 0.15755 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.04644 0.00839 0.000001000.00000 82 D36 0.09587 0.16265 0.000001000.00000 83 D37 -0.09587 -0.16265 0.000001000.00000 84 D38 -0.04943 -0.15426 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04644 -0.00839 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04943 0.15426 0.000001000.00000 RFO step: Lambda0=2.367187475D-02 Lambda=-3.90668727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.086 Iteration 1 RMS(Cart)= 0.03038659 RMS(Int)= 0.00449872 Iteration 2 RMS(Cart)= 0.00680182 RMS(Int)= 0.00013030 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00013019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 -0.00208 0.00000 0.00058 0.00058 2.03056 R2 2.03172 -0.00138 0.00000 -0.00157 -0.00157 2.03015 R3 6.51044 -0.00937 0.00000 -0.24391 -0.24385 6.26659 R4 2.62243 -0.00378 0.00000 -0.00293 -0.00298 2.61945 R5 2.03172 -0.00138 0.00000 -0.00157 -0.00157 2.03015 R6 2.02998 -0.00208 0.00000 0.00058 0.00058 2.03056 R7 2.62243 -0.00378 0.00000 -0.00293 -0.00298 2.61945 R8 2.03331 -0.00024 0.00000 0.00102 0.00102 2.03433 R9 2.59565 0.00933 0.00000 -0.00044 -0.00040 2.59525 R10 2.03331 -0.00024 0.00000 0.00102 0.00102 2.03433 R11 2.59565 0.00933 0.00000 -0.00044 -0.00040 2.59525 R12 2.03069 -0.00086 0.00000 -0.00164 -0.00164 2.02906 R13 2.02763 -0.00172 0.00000 0.00034 0.00034 2.02797 R14 2.02763 -0.00172 0.00000 0.00034 0.00034 2.02797 R15 2.03069 -0.00086 0.00000 -0.00164 -0.00164 2.02906 R16 8.00153 -0.03116 0.00000 0.04294 0.04291 8.04444 A1 1.99428 0.00301 0.00000 0.00138 0.00124 1.99552 A2 1.66957 -0.00335 0.00000 -0.00261 -0.00237 1.66720 A3 2.16720 -0.00561 0.00000 -0.01087 -0.01108 2.15612 A4 2.30256 0.00147 0.00000 0.00514 0.00504 2.30761 A5 2.07532 0.00404 0.00000 0.00018 0.00004 2.07536 A6 1.04824 -0.00512 0.00000 0.01963 0.01962 1.06786 A7 2.30256 0.00147 0.00000 0.00514 0.00504 2.30761 A8 1.66957 -0.00335 0.00000 -0.00261 -0.00237 1.66720 A9 1.04824 -0.00512 0.00000 0.01963 0.01962 1.06786 A10 1.99428 0.00301 0.00000 0.00138 0.00124 1.99552 A11 2.07532 0.00404 0.00000 0.00018 0.00004 2.07536 A12 2.16720 -0.00561 0.00000 -0.01087 -0.01108 2.15612 A13 2.03768 -0.00421 0.00000 0.00123 0.00120 2.03888 A14 2.20694 0.00842 0.00000 -0.00340 -0.00338 2.20356 A15 2.03855 -0.00423 0.00000 0.00223 0.00219 2.04074 A16 2.03768 -0.00421 0.00000 0.00123 0.00120 2.03888 A17 2.20694 0.00842 0.00000 -0.00340 -0.00338 2.20356 A18 2.03855 -0.00423 0.00000 0.00223 0.00219 2.04074 A19 2.06202 0.00342 0.00000 -0.00839 -0.00811 2.05391 A20 2.17798 -0.00537 0.00000 -0.00759 -0.00769 2.17029 A21 2.02601 0.00239 0.00000 0.01368 0.01339 2.03940 A22 2.17798 -0.00537 0.00000 -0.00759 -0.00769 2.17029 A23 2.06202 0.00342 0.00000 -0.00839 -0.00811 2.05391 A24 2.02601 0.00239 0.00000 0.01368 0.01339 2.03940 A25 0.84461 -0.00190 0.00000 -0.01854 -0.01832 0.82630 A26 2.35069 -0.00140 0.00000 0.01201 0.01162 2.36231 A27 1.69590 -0.00190 0.00000 0.00122 0.00095 1.69684 A28 0.84461 -0.00190 0.00000 -0.01854 -0.01832 0.82630 A29 1.69590 -0.00190 0.00000 0.00122 0.00095 1.69684 A30 2.35069 -0.00140 0.00000 0.01201 0.01162 2.36231 D1 -0.87101 0.00194 0.00000 0.00349 0.00350 -0.86752 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.93444 0.00300 0.00000 0.01722 0.01727 0.95171 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.87101 -0.00194 0.00000 -0.00349 -0.00350 0.86752 D6 -1.33614 0.00106 0.00000 0.01374 0.01377 -1.32237 D7 1.33614 -0.00106 0.00000 -0.01374 -0.01377 1.32237 D8 -0.93444 -0.00300 0.00000 -0.01722 -0.01727 -0.95171 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.11505 -0.00004 0.00000 0.03562 0.03549 -3.13264 D11 -0.01967 0.00286 0.00000 0.02457 0.02446 0.00479 D12 -0.36806 0.00575 0.00000 0.00276 0.00273 -0.36533 D13 2.78041 0.00864 0.00000 -0.00829 -0.00831 2.77210 D14 1.80050 0.00479 0.00000 0.01422 0.01422 1.81472 D15 -1.33421 0.00768 0.00000 0.00318 0.00319 -1.33102 D16 -1.80050 -0.00479 0.00000 -0.01422 -0.01422 -1.81472 D17 1.33421 -0.00768 0.00000 -0.00318 -0.00319 1.33102 D18 0.36806 -0.00575 0.00000 -0.00276 -0.00273 0.36533 D19 -2.78041 -0.00864 0.00000 0.00829 0.00831 -2.77210 D20 -3.11505 0.00004 0.00000 -0.03562 -0.03549 3.13264 D21 0.01967 -0.00286 0.00000 -0.02457 -0.02446 -0.00479 D22 -0.01552 0.00287 0.00000 0.02663 0.02669 0.01117 D23 2.91975 0.00585 0.00000 0.01451 0.01450 2.93425 D24 3.11919 -0.00003 0.00000 0.03767 0.03773 -3.12627 D25 -0.22872 0.00295 0.00000 0.02556 0.02554 -0.20318 D26 -2.91975 -0.00585 0.00000 -0.01451 -0.01450 -2.93425 D27 0.01552 -0.00287 0.00000 -0.02663 -0.02669 -0.01117 D28 0.22872 -0.00295 0.00000 -0.02556 -0.02554 0.20318 D29 -3.11919 0.00003 0.00000 -0.03767 -0.03773 3.12627 D30 -1.15972 0.00152 0.00000 0.03630 0.03643 -1.12329 D31 1.97499 -0.00137 0.00000 0.04734 0.04747 2.02246 D32 1.15972 -0.00152 0.00000 -0.03630 -0.03643 1.12329 D33 -1.97499 0.00137 0.00000 -0.04734 -0.04747 -2.02246 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.85344 0.00470 0.00000 0.00118 0.00107 0.85450 D36 -1.56182 0.00505 0.00000 -0.04267 -0.04287 -1.60470 D37 1.56182 -0.00505 0.00000 0.04267 0.04287 1.60470 D38 -0.72633 -0.00035 0.00000 0.04385 0.04394 -0.68239 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.85344 -0.00470 0.00000 -0.00118 -0.00107 -0.85450 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.72633 0.00035 0.00000 -0.04385 -0.04394 0.68239 Item Value Threshold Converged? Maximum Force 0.031156 0.000450 NO RMS Force 0.005252 0.000300 NO Maximum Displacement 0.105627 0.001800 NO RMS Displacement 0.036096 0.001200 NO Predicted change in Energy=-4.069390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031531 -0.230755 0.052633 2 1 0 1.086756 0.028031 1.094069 3 1 0 1.983894 -0.282273 -0.441824 4 6 0 -1.709379 1.529376 -0.568740 5 1 0 -2.661741 1.580894 -0.074282 6 1 0 -1.764604 1.270590 -1.610175 7 6 0 -0.621047 2.167931 0.005016 8 1 0 -0.683990 2.383551 1.057843 9 6 0 -0.056800 -0.869310 -0.521123 10 1 0 0.006142 -1.084930 -1.573950 11 6 0 -1.204714 -1.256901 0.125526 12 1 0 -1.876217 -1.910358 -0.398854 13 1 0 -1.387189 -1.113814 1.173331 14 6 0 0.526866 2.555522 -0.641633 15 1 0 0.709342 2.412435 -1.689438 16 1 0 1.198369 3.208979 -0.117253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074527 0.000000 3 H 1.074308 1.805578 0.000000 4 C 3.316135 3.582923 4.115634 0.000000 5 H 4.115634 4.222281 5.018805 1.074308 0.000000 6 H 3.582923 4.121546 4.222281 1.074527 1.805578 7 C 2.913241 2.946489 3.604009 1.386151 2.124931 8 H 3.284517 2.947088 4.058722 2.103999 2.416085 9 C 1.386151 2.172967 2.124931 2.913241 3.604009 10 H 2.103999 3.086216 2.416085 3.284517 4.058722 11 C 2.461520 2.799992 3.382159 2.915482 3.196238 12 H 3.388201 3.842574 4.189625 3.447965 3.593221 13 H 2.808196 2.725894 3.829411 3.181992 3.231482 14 C 2.915482 3.116785 3.196238 2.461520 3.382159 15 H 3.181992 3.684527 3.231482 2.808196 3.829411 16 H 3.447965 3.405611 3.593221 3.388201 4.189625 6 7 8 9 10 6 H 0.000000 7 C 2.172967 0.000000 8 H 3.086216 1.076521 0.000000 9 C 2.946489 3.133693 3.669824 0.000000 10 H 2.947088 3.669824 4.408285 1.076521 0.000000 11 C 3.116785 3.476300 3.793845 1.373349 2.093792 12 H 3.405611 4.286140 4.688392 2.099764 2.367585 13 H 3.684527 3.566761 3.569228 2.168154 3.080546 14 C 2.799992 1.373349 2.093792 3.476300 3.793845 15 H 2.725894 2.168154 3.080546 3.566761 3.569228 16 H 3.842574 2.099764 2.367585 4.286140 4.688392 11 12 13 14 15 11 C 0.000000 12 H 1.073730 0.000000 13 H 1.073158 1.829042 0.000000 14 C 4.256933 5.077188 4.519041 0.000000 15 H 4.519041 5.199737 5.002532 1.073158 0.000000 16 H 5.077188 5.978293 5.199737 1.073730 1.829042 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370455 -0.880065 0.310687 2 1 0 1.425680 -0.621280 1.352122 3 1 0 2.322817 -0.931584 -0.183771 4 6 0 -1.370455 0.880065 -0.310687 5 1 0 -2.322817 0.931584 0.183771 6 1 0 -1.425680 0.621280 -1.352122 7 6 0 -0.282124 1.518620 0.263070 8 1 0 -0.345066 1.734240 1.315897 9 6 0 0.282124 -1.518620 -0.263070 10 1 0 0.345066 -1.734240 -1.315897 11 6 0 -0.865790 -1.906212 0.383579 12 1 0 -1.537293 -2.559668 -0.140801 13 1 0 -1.048266 -1.763125 1.431385 14 6 0 0.865790 1.906212 -0.383579 15 1 0 1.048266 1.763125 -1.431385 16 1 0 1.537293 2.559668 0.140801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8382133 2.4257882 1.8192271 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5034892404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.538059366 A.U. after 11 cycles Convg = 0.2107D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006594011 0.003387337 -0.008738873 2 1 -0.005572215 -0.003079594 -0.001206853 3 1 -0.002011407 0.006027210 -0.002896794 4 6 -0.006594011 -0.003387337 0.008738873 5 1 0.002011407 -0.006027210 0.002896794 6 1 0.005572215 0.003079594 0.001206853 7 6 -0.017545203 0.000467003 -0.014579344 8 1 -0.001802698 0.004427151 -0.001621667 9 6 0.017545203 -0.000467003 0.014579344 10 1 0.001802698 -0.004427151 0.001621667 11 6 -0.001722378 0.025552478 -0.013570219 12 1 -0.006499918 0.006123757 0.001141567 13 1 0.005158090 0.000445568 -0.001233183 14 6 0.001722378 -0.025552478 0.013570219 15 1 -0.005158090 -0.000445568 0.001233183 16 1 0.006499918 -0.006123757 -0.001141567 ------------------------------------------------------------------- Cartesian Forces: Max 0.025552478 RMS 0.008459685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032521477 RMS 0.005333869 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.00171 0.00493 0.01094 0.01922 0.02066 Eigenvalues --- 0.02216 0.02356 0.02416 0.02910 0.03006 Eigenvalues --- 0.03053 0.03078 0.03862 0.03968 0.06316 Eigenvalues --- 0.07127 0.08807 0.09895 0.10234 0.11001 Eigenvalues --- 0.11647 0.12206 0.13592 0.13981 0.16000 Eigenvalues --- 0.16008 0.17197 0.22152 0.36027 0.36030 Eigenvalues --- 0.36030 0.36031 0.36063 0.36063 0.36063 Eigenvalues --- 0.36173 0.36367 0.36428 0.44843 0.47605 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00094 -0.00272 0.30932 -0.00499 -0.00272 R6 R7 R8 R9 R10 1 0.00094 -0.00499 0.00088 0.00431 0.00088 R11 R12 R13 R14 R15 1 0.00431 -0.00150 -0.00017 -0.00017 -0.00150 R16 A1 A2 A3 A4 1 0.79755 0.01364 -0.03945 -0.00093 -0.07992 A5 A6 A7 A8 A9 1 0.01531 0.05460 -0.07992 -0.03945 0.05460 A10 A11 A12 A13 A14 1 0.01364 0.01531 -0.00093 0.00272 0.00765 A15 A16 A17 A18 A19 1 -0.01072 0.00272 0.00765 -0.01072 -0.00873 A20 A21 A22 A23 A24 1 0.00059 0.02292 0.00059 -0.00873 0.02292 A25 A26 A27 A28 A29 1 -0.02940 -0.04517 0.00271 -0.02940 0.00271 A30 D1 D2 D3 D4 1 -0.04517 -0.09968 0.00000 -0.00793 0.00000 D5 D6 D7 D8 D9 1 0.09968 0.09176 -0.09176 0.00793 0.00000 D10 D11 D12 D13 D14 1 -0.06617 -0.16982 0.02672 -0.07693 -0.05595 D15 D16 D17 D18 D19 1 -0.15960 0.05595 0.15960 -0.02672 0.07693 D20 D21 D22 D23 D24 1 0.06617 0.16982 -0.12730 -0.04311 -0.02358 D25 D26 D27 D28 D29 1 0.06061 0.04311 0.12730 -0.06061 0.02358 D30 D31 D32 D33 D34 1 -0.09659 0.00713 0.09659 -0.00713 0.00000 D35 D36 D37 D38 D39 1 -0.01653 -0.00246 0.00246 -0.01406 0.00000 D40 D41 D42 1 0.01653 0.00000 0.01406 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00212 0.00094 -0.03416 -0.00171 2 R2 -0.00242 -0.00272 0.00000 0.00493 3 R3 0.64728 0.30932 0.00000 0.01094 4 R4 -0.03978 -0.00499 0.01039 0.01922 5 R5 -0.00242 -0.00272 0.00000 0.02066 6 R6 -0.00212 0.00094 -0.00516 0.02216 7 R7 -0.03978 -0.00499 0.01124 0.02356 8 R8 -0.00005 0.00088 0.00000 0.02416 9 R9 0.03976 0.00431 0.00867 0.02910 10 R10 -0.00005 0.00088 0.00000 0.03006 11 R11 0.03976 0.00431 -0.00627 0.03053 12 R12 0.00118 -0.00150 0.00000 0.03078 13 R13 0.00078 -0.00017 0.00322 0.03862 14 R14 0.00078 -0.00017 0.00000 0.03968 15 R15 0.00118 -0.00150 0.00000 0.06316 16 R16 -0.63512 0.79755 0.00871 0.07127 17 A1 0.01357 0.01364 -0.00507 0.08807 18 A2 -0.01048 -0.03945 0.00000 0.09895 19 A3 0.00409 -0.00093 0.00000 0.10234 20 A4 0.03690 -0.07992 -0.00650 0.11001 21 A5 0.00899 0.01531 0.00000 0.11647 22 A6 -0.10120 0.05460 -0.00693 0.12206 23 A7 0.03690 -0.07992 -0.01198 0.13592 24 A8 -0.01048 -0.03945 0.00000 0.13981 25 A9 -0.10120 0.05460 0.00000 0.16000 26 A10 0.01357 0.01364 -0.00109 0.16008 27 A11 0.00899 0.01531 0.00000 0.17197 28 A12 0.00409 -0.00093 0.01850 0.22152 29 A13 -0.00222 0.00272 -0.00354 0.36027 30 A14 0.01619 0.00765 0.00000 0.36030 31 A15 -0.01397 -0.01072 0.00000 0.36030 32 A16 -0.00222 0.00272 -0.00127 0.36031 33 A17 0.01619 0.00765 0.00040 0.36063 34 A18 -0.01397 -0.01072 0.00000 0.36063 35 A19 -0.00122 -0.00873 0.00000 0.36063 36 A20 -0.00041 0.00059 0.00196 0.36173 37 A21 -0.00814 0.02292 0.00000 0.36367 38 A22 -0.00041 0.00059 -0.00193 0.36428 39 A23 -0.00122 -0.00873 0.00748 0.44843 40 A24 -0.00814 0.02292 0.01393 0.47605 41 A25 0.07264 -0.02940 0.00000 0.49979 42 A26 -0.02392 -0.04517 0.00000 0.49979 43 A27 0.00180 0.00271 0.000001000.00000 44 A28 0.07264 -0.02940 0.000001000.00000 45 A29 0.00180 0.00271 0.000001000.00000 46 A30 -0.02392 -0.04517 0.000001000.00000 47 D1 0.04172 -0.09968 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03881 -0.00793 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.04172 0.09968 0.000001000.00000 52 D6 -0.08053 0.09176 0.000001000.00000 53 D7 0.08053 -0.09176 0.000001000.00000 54 D8 0.03881 0.00793 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01487 -0.06617 0.000001000.00000 57 D11 -0.01372 -0.16982 0.000001000.00000 58 D12 0.07349 0.02672 0.000001000.00000 59 D13 0.07464 -0.07693 0.000001000.00000 60 D14 0.08508 -0.05595 0.000001000.00000 61 D15 0.08623 -0.15960 0.000001000.00000 62 D16 -0.08508 0.05595 0.000001000.00000 63 D17 -0.08623 0.15960 0.000001000.00000 64 D18 -0.07349 -0.02672 0.000001000.00000 65 D19 -0.07464 0.07693 0.000001000.00000 66 D20 0.01487 0.06617 0.000001000.00000 67 D21 0.01372 0.16982 0.000001000.00000 68 D22 0.00943 -0.12730 0.000001000.00000 69 D23 -0.04539 -0.04311 0.000001000.00000 70 D24 0.00825 -0.02358 0.000001000.00000 71 D25 -0.04656 0.06061 0.000001000.00000 72 D26 0.04539 0.04311 0.000001000.00000 73 D27 -0.00943 0.12730 0.000001000.00000 74 D28 0.04656 -0.06061 0.000001000.00000 75 D29 -0.00825 0.02358 0.000001000.00000 76 D30 -0.08035 -0.09659 0.000001000.00000 77 D31 -0.08152 0.00713 0.000001000.00000 78 D32 0.08035 0.09659 0.000001000.00000 79 D33 0.08152 -0.00713 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.04868 -0.01653 0.000001000.00000 82 D36 0.09662 -0.00246 0.000001000.00000 83 D37 -0.09662 0.00246 0.000001000.00000 84 D38 -0.04794 -0.01406 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04868 0.01653 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04794 0.01406 0.000001000.00000 RFO step: Lambda0=3.331728137D-02 Lambda=-1.47731281D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.03120509 RMS(Int)= 0.00060895 Iteration 2 RMS(Cart)= 0.00039717 RMS(Int)= 0.00034848 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00034848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 -0.00220 0.00000 -0.00101 -0.00101 2.02955 R2 2.03015 -0.00074 0.00000 -0.00221 -0.00221 2.02793 R3 6.26659 -0.00424 0.00000 0.14193 0.14205 6.40863 R4 2.61945 -0.00285 0.00000 -0.00433 -0.00463 2.61482 R5 2.03015 -0.00074 0.00000 -0.00221 -0.00221 2.02793 R6 2.03056 -0.00220 0.00000 -0.00101 -0.00101 2.02955 R7 2.61945 -0.00285 0.00000 -0.00433 -0.00463 2.61482 R8 2.03433 -0.00059 0.00000 0.00050 0.00050 2.03483 R9 2.59525 0.01027 0.00000 0.00587 0.00560 2.60085 R10 2.03433 -0.00059 0.00000 0.00050 0.00050 2.03483 R11 2.59525 0.01027 0.00000 0.00587 0.00560 2.60085 R12 2.02906 -0.00022 0.00000 -0.00142 -0.00142 2.02764 R13 2.02797 -0.00202 0.00000 -0.00105 -0.00105 2.02693 R14 2.02797 -0.00202 0.00000 -0.00105 -0.00105 2.02693 R15 2.02906 -0.00022 0.00000 -0.00142 -0.00142 2.02764 R16 8.04444 -0.03252 0.00000 0.16812 0.16840 8.21283 A1 1.99552 0.00241 0.00000 0.00995 0.00841 2.00393 A2 1.66720 -0.00347 0.00000 -0.02363 -0.02410 1.64311 A3 2.15612 -0.00500 0.00000 -0.00818 -0.00861 2.14751 A4 2.30761 0.00252 0.00000 -0.03433 -0.03446 2.27315 A5 2.07536 0.00432 0.00000 0.01860 0.01888 2.09424 A6 1.06786 -0.00603 0.00000 0.00475 0.00471 1.07257 A7 2.30761 0.00252 0.00000 -0.03433 -0.03446 2.27315 A8 1.66720 -0.00347 0.00000 -0.02363 -0.02410 1.64311 A9 1.06786 -0.00603 0.00000 0.00475 0.00471 1.07257 A10 1.99552 0.00241 0.00000 0.00995 0.00841 2.00393 A11 2.07536 0.00432 0.00000 0.01860 0.01888 2.09424 A12 2.15612 -0.00500 0.00000 -0.00818 -0.00861 2.14751 A13 2.03888 -0.00409 0.00000 -0.00348 -0.00350 2.03537 A14 2.20356 0.00869 0.00000 0.01161 0.01129 2.21485 A15 2.04074 -0.00459 0.00000 -0.00823 -0.00825 2.03249 A16 2.03888 -0.00409 0.00000 -0.00348 -0.00350 2.03537 A17 2.20356 0.00869 0.00000 0.01161 0.01129 2.21485 A18 2.04074 -0.00459 0.00000 -0.00823 -0.00825 2.03249 A19 2.05391 0.00370 0.00000 0.00933 0.00945 2.06336 A20 2.17029 -0.00480 0.00000 -0.01057 -0.01076 2.15953 A21 2.03940 0.00156 0.00000 0.00900 0.00838 2.04778 A22 2.17029 -0.00480 0.00000 -0.01057 -0.01076 2.15953 A23 2.05391 0.00370 0.00000 0.00933 0.00945 2.06336 A24 2.03940 0.00156 0.00000 0.00900 0.00838 2.04778 A25 0.82630 -0.00161 0.00000 -0.00357 -0.00358 0.82272 A26 2.36231 -0.00107 0.00000 -0.02638 -0.02639 2.33592 A27 1.69684 -0.00172 0.00000 -0.00616 -0.00639 1.69045 A28 0.82630 -0.00161 0.00000 -0.00357 -0.00358 0.82272 A29 1.69684 -0.00172 0.00000 -0.00616 -0.00639 1.69045 A30 2.36231 -0.00107 0.00000 -0.02638 -0.02639 2.33592 D1 -0.86752 0.00175 0.00000 -0.04469 -0.04393 -0.91145 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.95171 0.00211 0.00000 -0.00344 -0.00327 0.94843 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.86752 -0.00175 0.00000 0.04469 0.04393 0.91145 D6 -1.32237 0.00036 0.00000 0.04126 0.04066 -1.28171 D7 1.32237 -0.00036 0.00000 -0.04126 -0.04066 1.28171 D8 -0.95171 -0.00211 0.00000 0.00344 0.00327 -0.94843 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.13264 -0.00080 0.00000 -0.02798 -0.02825 3.12229 D11 0.00479 0.00262 0.00000 -0.05827 -0.05844 -0.05365 D12 -0.36533 0.00537 0.00000 0.03971 0.03998 -0.32536 D13 2.77210 0.00878 0.00000 0.00942 0.00978 2.78189 D14 1.81472 0.00535 0.00000 -0.00466 -0.00460 1.81012 D15 -1.33102 0.00877 0.00000 -0.03494 -0.03480 -1.36582 D16 -1.81472 -0.00535 0.00000 0.00466 0.00460 -1.81012 D17 1.33102 -0.00877 0.00000 0.03494 0.03480 1.36582 D18 0.36533 -0.00537 0.00000 -0.03971 -0.03998 0.32536 D19 -2.77210 -0.00878 0.00000 -0.00942 -0.00978 -2.78189 D20 3.13264 0.00080 0.00000 0.02798 0.02825 -3.12229 D21 -0.00479 -0.00262 0.00000 0.05827 0.05844 0.05365 D22 0.01117 0.00268 0.00000 -0.03496 -0.03497 -0.02380 D23 2.93425 0.00547 0.00000 0.00907 0.00941 2.94366 D24 -3.12627 -0.00074 0.00000 -0.00465 -0.00483 -3.13109 D25 -0.20318 0.00204 0.00000 0.03937 0.03954 -0.16363 D26 -2.93425 -0.00547 0.00000 -0.00907 -0.00941 -2.94366 D27 -0.01117 -0.00268 0.00000 0.03496 0.03497 0.02380 D28 0.20318 -0.00204 0.00000 -0.03937 -0.03954 0.16363 D29 3.12627 0.00074 0.00000 0.00465 0.00483 3.13109 D30 -1.12329 0.00128 0.00000 -0.03374 -0.03363 -1.15692 D31 2.02246 -0.00215 0.00000 -0.00344 -0.00349 2.01897 D32 1.12329 -0.00128 0.00000 0.03374 0.03363 1.15692 D33 -2.02246 0.00215 0.00000 0.00344 0.00349 -2.01897 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.85450 0.00427 0.00000 0.00675 0.00677 0.86128 D36 -1.60470 0.00568 0.00000 0.03750 0.03720 -1.56750 D37 1.60470 -0.00568 0.00000 -0.03750 -0.03720 1.56750 D38 -0.68239 -0.00141 0.00000 -0.03075 -0.03042 -0.71281 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.85450 -0.00427 0.00000 -0.00675 -0.00677 -0.86128 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.68239 0.00141 0.00000 0.03075 0.03042 0.71281 Item Value Threshold Converged? Maximum Force 0.032521 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.094928 0.001800 NO RMS Displacement 0.031126 0.001200 NO Predicted change in Energy= 5.307877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044009 -0.278632 0.060778 2 1 0 1.086570 -0.000833 1.097346 3 1 0 1.993562 -0.301905 -0.438651 4 6 0 -1.721857 1.577253 -0.576884 5 1 0 -2.671410 1.600526 -0.077456 6 1 0 -1.764418 1.299453 -1.613453 7 6 0 -0.625132 2.199290 -0.006888 8 1 0 -0.686214 2.415122 1.046276 9 6 0 -0.052715 -0.900669 -0.509219 10 1 0 0.008366 -1.116501 -1.562383 11 6 0 -1.199333 -1.307135 0.134429 12 1 0 -1.883801 -1.938500 -0.398646 13 1 0 -1.378322 -1.160519 1.181779 14 6 0 0.521485 2.605756 -0.650536 15 1 0 0.700474 2.459140 -1.697886 16 1 0 1.205953 3.237121 -0.117461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073992 0.000000 3 H 1.073137 1.809024 0.000000 4 C 3.391303 3.630519 4.165895 0.000000 5 H 4.165895 4.250521 5.050908 1.073137 0.000000 6 H 3.630519 4.143346 4.250521 1.073992 1.809024 7 C 2.988430 2.998300 3.646911 1.383702 2.133249 8 H 3.349804 2.997033 4.094929 2.099817 2.422260 9 C 1.383702 2.165348 2.133249 2.988430 3.646911 10 H 2.099817 3.079188 2.422260 3.349804 4.094929 11 C 2.468972 2.803389 3.396099 3.016404 3.265946 12 H 3.396807 3.849111 4.208799 3.523991 3.639807 13 H 2.811060 2.725380 3.838309 3.272050 3.298654 14 C 3.016404 3.188843 3.265946 2.468972 3.396099 15 H 3.272050 3.743509 3.298654 2.811060 3.838309 16 H 3.523991 3.460398 3.639807 3.396807 4.208799 6 7 8 9 10 6 H 0.000000 7 C 2.165348 0.000000 8 H 3.079188 1.076786 0.000000 9 C 2.998300 3.192139 3.716902 0.000000 10 H 2.997033 3.716902 4.445211 1.076786 0.000000 11 C 3.188843 3.555938 3.866517 1.376310 2.091422 12 H 3.460398 4.342699 4.740890 2.107651 2.368599 13 H 3.743509 3.642601 3.644528 2.164308 3.074942 14 C 2.803389 1.376310 2.091422 3.555938 3.866517 15 H 2.725380 2.164308 3.074942 3.642601 3.644528 16 H 3.849111 2.107651 2.368599 4.342699 4.740890 11 12 13 14 15 11 C 0.000000 12 H 1.072980 0.000000 13 H 1.072603 1.832623 0.000000 14 C 4.346045 5.147729 4.599073 0.000000 15 H 4.599073 5.263624 5.071075 1.072603 0.000000 16 H 5.147729 6.034294 5.263624 1.072980 1.832623 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382933 -0.927943 0.318831 2 1 0 1.425494 -0.650143 1.355400 3 1 0 2.332486 -0.951216 -0.180597 4 6 0 -1.382933 0.927943 -0.318831 5 1 0 -2.332486 0.951216 0.180597 6 1 0 -1.425494 0.650143 -1.355400 7 6 0 -0.286209 1.549980 0.251166 8 1 0 -0.347290 1.765811 1.304330 9 6 0 0.286209 -1.549980 -0.251166 10 1 0 0.347290 -1.765811 -1.304330 11 6 0 -0.860409 -1.956446 0.392482 12 1 0 -1.544877 -2.587811 -0.140593 13 1 0 -1.039398 -1.809830 1.439832 14 6 0 0.860409 1.956446 -0.392482 15 1 0 1.039398 1.809830 -1.439832 16 1 0 1.544877 2.587811 0.140593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8029983 2.3139912 1.7495362 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5813778355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.532731232 A.U. after 10 cycles Convg = 0.8584D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003104505 0.007092987 -0.005627531 2 1 -0.004051488 -0.003614900 -0.000556456 3 1 -0.002287229 0.004727453 -0.003274876 4 6 -0.003104505 -0.007092987 0.005627531 5 1 0.002287229 -0.004727453 0.003274876 6 1 0.004051488 0.003614900 0.000556456 7 6 -0.014823053 0.004949379 -0.010733536 8 1 -0.001687385 0.003799726 -0.001284319 9 6 0.014823053 -0.004949379 0.010733536 10 1 0.001687385 -0.003799726 0.001284319 11 6 0.000736618 0.029049891 -0.012854016 12 1 -0.005280887 0.005033384 0.001305653 13 1 0.004155055 -0.000483700 -0.000630478 14 6 -0.000736618 -0.029049891 0.012854016 15 1 -0.004155055 0.000483700 0.000630478 16 1 0.005280887 -0.005033384 -0.001305653 ------------------------------------------------------------------- Cartesian Forces: Max 0.029049891 RMS 0.008217271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031478227 RMS 0.004674261 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.00138 0.00484 0.01121 0.01943 0.02166 Eigenvalues --- 0.02276 0.02351 0.02417 0.02890 0.03126 Eigenvalues --- 0.03142 0.03178 0.03900 0.04083 0.06193 Eigenvalues --- 0.07085 0.08673 0.09723 0.10089 0.11013 Eigenvalues --- 0.11717 0.12217 0.13656 0.14003 0.15991 Eigenvalues --- 0.16000 0.17212 0.22187 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36063 0.36063 0.36063 Eigenvalues --- 0.36172 0.36367 0.36427 0.45141 0.47684 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00105 -0.00355 0.30236 -0.00566 -0.00355 R6 R7 R8 R9 R10 1 0.00105 -0.00566 0.00143 0.00045 0.00143 R11 R12 R13 R14 R15 1 0.00045 -0.00246 0.00097 0.00097 -0.00246 R16 A1 A2 A3 A4 1 0.80998 0.01881 -0.03903 -0.00403 -0.10165 A5 A6 A7 A8 A9 1 0.01140 0.05898 -0.10165 -0.03903 0.05898 A10 A11 A12 A13 A14 1 0.01881 0.01140 -0.00403 0.00264 0.00044 A15 A16 A17 A18 A19 1 -0.00553 0.00264 0.00044 -0.00553 -0.00809 A20 A21 A22 A23 A24 1 -0.00078 0.02133 -0.00078 -0.00809 0.02133 A25 A26 A27 A28 A29 1 -0.02849 -0.05273 0.00571 -0.02849 0.00571 A30 D1 D2 D3 D4 1 -0.05273 -0.09160 0.00000 -0.00160 0.00000 D5 D6 D7 D8 D9 1 0.09160 0.09000 -0.09000 0.00160 0.00000 D10 D11 D12 D13 D14 1 -0.07004 -0.15950 0.03745 -0.05202 -0.06648 D15 D16 D17 D18 D19 1 -0.15595 0.06648 0.15595 -0.03745 0.05202 D20 D21 D22 D23 D24 1 0.07004 0.15950 -0.11198 -0.02398 -0.02278 D25 D26 D27 D28 D29 1 0.06522 0.02398 0.11198 -0.06522 0.02278 D30 D31 D32 D33 D34 1 -0.08992 -0.00072 0.08992 0.00072 0.00000 D35 D36 D37 D38 D39 1 -0.01061 0.00802 -0.00802 -0.01863 0.00000 D40 D41 D42 1 0.01061 0.00000 0.01863 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00219 0.00105 -0.03339 -0.00138 2 R2 -0.00256 -0.00355 0.00000 0.00484 3 R3 0.65578 0.30236 0.00000 0.01121 4 R4 -0.03999 -0.00566 0.00815 0.01943 5 R5 -0.00256 -0.00355 0.00000 0.02166 6 R6 -0.00219 0.00105 -0.00641 0.02276 7 R7 -0.03999 -0.00566 0.00964 0.02351 8 R8 -0.00002 0.00143 0.00000 0.02417 9 R9 0.04021 0.00045 0.00794 0.02890 10 R10 -0.00002 0.00143 0.00000 0.03126 11 R11 0.04021 0.00045 -0.00560 0.03142 12 R12 0.00109 -0.00246 0.00000 0.03178 13 R13 0.00071 0.00097 0.00426 0.03900 14 R14 0.00071 0.00097 0.00000 0.04083 15 R15 0.00109 -0.00246 0.00000 0.06193 16 R16 -0.62482 0.80998 0.00741 0.07085 17 A1 0.01462 0.01881 -0.00528 0.08673 18 A2 -0.01119 -0.03903 0.00000 0.09723 19 A3 0.00153 -0.00403 0.00000 0.10089 20 A4 0.03718 -0.10165 -0.00500 0.11013 21 A5 0.00658 0.01140 0.00000 0.11717 22 A6 -0.10256 0.05898 -0.00529 0.12217 23 A7 0.03718 -0.10165 -0.00811 0.13656 24 A8 -0.01119 -0.03903 0.00000 0.14003 25 A9 -0.10256 0.05898 0.00000 0.15991 26 A10 0.01462 0.01881 -0.00054 0.16000 27 A11 0.00658 0.01140 0.00000 0.17212 28 A12 0.00153 -0.00403 0.01266 0.22187 29 A13 -0.00185 0.00264 -0.00271 0.36028 30 A14 0.01717 0.00044 0.00000 0.36030 31 A15 -0.01534 -0.00553 0.00000 0.36030 32 A16 -0.00185 0.00264 -0.00063 0.36031 33 A17 0.01717 0.00044 0.00028 0.36063 34 A18 -0.01534 -0.00553 0.00000 0.36063 35 A19 0.00125 -0.00809 0.00000 0.36063 36 A20 -0.00051 -0.00078 0.00127 0.36172 37 A21 -0.00816 0.02133 0.00000 0.36367 38 A22 -0.00051 -0.00078 -0.00129 0.36427 39 A23 0.00125 -0.00809 0.00539 0.45141 40 A24 -0.00816 0.02133 0.00961 0.47684 41 A25 0.07417 -0.02849 0.00000 0.49979 42 A26 -0.02725 -0.05273 0.00000 0.49979 43 A27 0.00123 0.00571 0.000001000.00000 44 A28 0.07417 -0.02849 0.000001000.00000 45 A29 0.00123 0.00571 0.000001000.00000 46 A30 -0.02725 -0.05273 0.000001000.00000 47 D1 0.03723 -0.09160 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.03961 -0.00160 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.03723 0.09160 0.000001000.00000 52 D6 -0.07684 0.09000 0.000001000.00000 53 D7 0.07684 -0.09000 0.000001000.00000 54 D8 0.03961 0.00160 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01611 -0.07004 0.000001000.00000 57 D11 -0.01708 -0.15950 0.000001000.00000 58 D12 0.07687 0.03745 0.000001000.00000 59 D13 0.07590 -0.05202 0.000001000.00000 60 D14 0.08447 -0.06648 0.000001000.00000 61 D15 0.08350 -0.15595 0.000001000.00000 62 D16 -0.08447 0.06648 0.000001000.00000 63 D17 -0.08350 0.15595 0.000001000.00000 64 D18 -0.07687 -0.03745 0.000001000.00000 65 D19 -0.07590 0.05202 0.000001000.00000 66 D20 0.01611 0.07004 0.000001000.00000 67 D21 0.01708 0.15950 0.000001000.00000 68 D22 0.00687 -0.11198 0.000001000.00000 69 D23 -0.04512 -0.02398 0.000001000.00000 70 D24 0.00761 -0.02278 0.000001000.00000 71 D25 -0.04438 0.06522 0.000001000.00000 72 D26 0.04512 0.02398 0.000001000.00000 73 D27 -0.00687 0.11198 0.000001000.00000 74 D28 0.04438 -0.06522 0.000001000.00000 75 D29 -0.00761 0.02278 0.000001000.00000 76 D30 -0.08291 -0.08992 0.000001000.00000 77 D31 -0.08217 -0.00072 0.000001000.00000 78 D32 0.08291 0.08992 0.000001000.00000 79 D33 0.08217 0.00072 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.04950 -0.01061 0.000001000.00000 82 D36 0.09828 0.00802 0.000001000.00000 83 D37 -0.09828 -0.00802 0.000001000.00000 84 D38 -0.04879 -0.01863 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.04950 0.01061 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04879 0.01863 0.000001000.00000 RFO step: Lambda0=3.271038436D-02 Lambda=-1.14469225D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03303895 RMS(Int)= 0.00067709 Iteration 2 RMS(Cart)= 0.00049196 RMS(Int)= 0.00039138 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00039138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 -0.00163 0.00000 -0.00059 -0.00059 2.02896 R2 2.02793 -0.00060 0.00000 -0.00237 -0.00237 2.02556 R3 6.40863 -0.00524 0.00000 0.13550 0.13569 6.54433 R4 2.61482 -0.00190 0.00000 -0.00386 -0.00423 2.61059 R5 2.02793 -0.00060 0.00000 -0.00237 -0.00237 2.02556 R6 2.02955 -0.00163 0.00000 -0.00059 -0.00059 2.02896 R7 2.61482 -0.00190 0.00000 -0.00386 -0.00423 2.61059 R8 2.03483 -0.00040 0.00000 0.00080 0.00080 2.03563 R9 2.60085 0.00720 0.00000 0.00309 0.00276 2.60361 R10 2.03483 -0.00040 0.00000 0.00080 0.00080 2.03563 R11 2.60085 0.00720 0.00000 0.00309 0.00276 2.60361 R12 2.02764 -0.00024 0.00000 -0.00173 -0.00173 2.02591 R13 2.02693 -0.00138 0.00000 -0.00025 -0.00025 2.02668 R14 2.02693 -0.00138 0.00000 -0.00025 -0.00025 2.02668 R15 2.02764 -0.00024 0.00000 -0.00173 -0.00173 2.02591 R16 8.21283 -0.03148 0.00000 0.17735 0.17763 8.39046 A1 2.00393 0.00212 0.00000 0.01098 0.00930 2.01323 A2 1.64311 -0.00232 0.00000 -0.02109 -0.02154 1.62157 A3 2.14751 -0.00382 0.00000 -0.00812 -0.00854 2.13897 A4 2.27315 0.00182 0.00000 -0.04345 -0.04353 2.22962 A5 2.09424 0.00275 0.00000 0.01408 0.01441 2.10865 A6 1.07257 -0.00477 0.00000 0.00838 0.00828 1.08084 A7 2.27315 0.00182 0.00000 -0.04345 -0.04353 2.22962 A8 1.64311 -0.00232 0.00000 -0.02109 -0.02154 1.62157 A9 1.07257 -0.00477 0.00000 0.00838 0.00828 1.08084 A10 2.00393 0.00212 0.00000 0.01098 0.00930 2.01323 A11 2.09424 0.00275 0.00000 0.01408 0.01441 2.10865 A12 2.14751 -0.00382 0.00000 -0.00812 -0.00854 2.13897 A13 2.03537 -0.00302 0.00000 -0.00238 -0.00234 2.03304 A14 2.21485 0.00615 0.00000 0.00641 0.00613 2.22098 A15 2.03249 -0.00304 0.00000 -0.00465 -0.00461 2.02788 A16 2.03537 -0.00302 0.00000 -0.00238 -0.00234 2.03304 A17 2.21485 0.00615 0.00000 0.00641 0.00613 2.22098 A18 2.03249 -0.00304 0.00000 -0.00465 -0.00461 2.02788 A19 2.06336 0.00273 0.00000 0.00919 0.00941 2.07277 A20 2.15953 -0.00353 0.00000 -0.00977 -0.01000 2.14953 A21 2.04778 0.00100 0.00000 0.00679 0.00609 2.05387 A22 2.15953 -0.00353 0.00000 -0.00977 -0.01000 2.14953 A23 2.06336 0.00273 0.00000 0.00919 0.00941 2.07277 A24 2.04778 0.00100 0.00000 0.00679 0.00609 2.05387 A25 0.82272 -0.00053 0.00000 -0.00214 -0.00226 0.82045 A26 2.33592 -0.00083 0.00000 -0.02954 -0.02950 2.30642 A27 1.69045 -0.00134 0.00000 -0.00385 -0.00407 1.68638 A28 0.82272 -0.00053 0.00000 -0.00214 -0.00226 0.82045 A29 1.69045 -0.00134 0.00000 -0.00385 -0.00407 1.68638 A30 2.33592 -0.00083 0.00000 -0.02954 -0.02950 2.30642 D1 -0.91145 0.00194 0.00000 -0.03968 -0.03877 -0.95022 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.94843 0.00163 0.00000 -0.00094 -0.00070 0.94773 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.91145 -0.00194 0.00000 0.03968 0.03877 0.95022 D6 -1.28171 -0.00031 0.00000 0.03874 0.03807 -1.24364 D7 1.28171 0.00031 0.00000 -0.03874 -0.03807 1.24364 D8 -0.94843 -0.00163 0.00000 0.00094 0.00070 -0.94773 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12229 -0.00012 0.00000 -0.02808 -0.02841 3.09388 D11 -0.05365 0.00331 0.00000 -0.05089 -0.05106 -0.10471 D12 -0.32536 0.00445 0.00000 0.04134 0.04158 -0.28377 D13 2.78189 0.00788 0.00000 0.01854 0.01893 2.80082 D14 1.81012 0.00422 0.00000 -0.01135 -0.01131 1.79881 D15 -1.36582 0.00766 0.00000 -0.03415 -0.03397 -1.39979 D16 -1.81012 -0.00422 0.00000 0.01135 0.01131 -1.79881 D17 1.36582 -0.00766 0.00000 0.03415 0.03397 1.39979 D18 0.32536 -0.00445 0.00000 -0.04134 -0.04158 0.28377 D19 -2.78189 -0.00788 0.00000 -0.01854 -0.01893 -2.80082 D20 -3.12229 0.00012 0.00000 0.02808 0.02841 -3.09388 D21 0.05365 -0.00331 0.00000 0.05089 0.05106 0.10471 D22 -0.02380 0.00324 0.00000 -0.02639 -0.02642 -0.05022 D23 2.94366 0.00475 0.00000 0.01724 0.01765 2.96131 D24 -3.13109 -0.00019 0.00000 -0.00366 -0.00387 -3.13496 D25 -0.16363 0.00132 0.00000 0.03997 0.04020 -0.12343 D26 -2.94366 -0.00475 0.00000 -0.01724 -0.01765 -2.96131 D27 0.02380 -0.00324 0.00000 0.02639 0.02642 0.05022 D28 0.16363 -0.00132 0.00000 -0.03997 -0.04020 0.12343 D29 3.13109 0.00019 0.00000 0.00366 0.00387 3.13496 D30 -1.15692 0.00156 0.00000 -0.03003 -0.02984 -1.18676 D31 2.01897 -0.00187 0.00000 -0.00730 -0.00728 2.01169 D32 1.15692 -0.00156 0.00000 0.03003 0.02984 1.18676 D33 -2.01897 0.00187 0.00000 0.00730 0.00728 -2.01169 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.86128 0.00347 0.00000 0.00904 0.00907 0.87035 D36 -1.56750 0.00481 0.00000 0.04059 0.04019 -1.52731 D37 1.56750 -0.00481 0.00000 -0.04059 -0.04019 1.52731 D38 -0.71281 -0.00134 0.00000 -0.03155 -0.03112 -0.74393 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -0.86128 -0.00347 0.00000 -0.00904 -0.00907 -0.87035 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.71281 0.00134 0.00000 0.03155 0.03112 0.74393 Item Value Threshold Converged? Maximum Force 0.031478 0.000450 NO RMS Force 0.004674 0.000300 NO Maximum Displacement 0.100175 0.001800 NO RMS Displacement 0.032952 0.001200 NO Predicted change in Energy= 6.026777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052334 -0.327411 0.071635 2 1 0 1.081399 -0.034114 1.104069 3 1 0 1.996719 -0.316622 -0.435268 4 6 0 -1.730182 1.626032 -0.587742 5 1 0 -2.674567 1.615243 -0.080839 6 1 0 -1.759247 1.332735 -1.620176 7 6 0 -0.628439 2.234952 -0.018685 8 1 0 -0.687735 2.446590 1.035862 9 6 0 -0.049409 -0.936331 -0.497422 10 1 0 0.009888 -1.147969 -1.551969 11 6 0 -1.192474 -1.360146 0.144476 12 1 0 -1.893143 -1.965541 -0.395782 13 1 0 -1.365280 -1.213413 1.192713 14 6 0 0.514626 2.658766 -0.660583 15 1 0 0.687432 2.512033 -1.708820 16 1 0 1.215295 3.264161 -0.120325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073679 0.000000 3 H 1.071881 1.813058 0.000000 4 C 3.463108 3.677404 4.205585 0.000000 5 H 4.205585 4.269855 5.067409 1.071881 0.000000 6 H 3.677404 4.166420 4.269855 1.073679 1.813058 7 C 3.065757 3.054960 3.684498 1.381465 2.138818 8 H 3.413599 3.047684 4.123816 2.096688 2.426037 9 C 1.381465 2.158123 2.138818 3.065757 3.684498 10 H 2.096688 3.073002 2.426037 3.413599 4.123816 11 C 2.472046 2.801727 3.405289 3.121303 3.331712 12 H 3.402614 3.850696 4.225106 3.600389 3.678563 13 H 2.808322 2.717506 3.841561 3.371294 3.367115 14 C 3.121303 3.269072 3.331712 2.472046 3.405289 15 H 3.371294 3.814502 3.367115 2.808322 3.841561 16 H 3.600389 3.520751 3.678563 3.402614 4.225106 6 7 8 9 10 6 H 0.000000 7 C 2.158123 0.000000 8 H 3.073002 1.077207 0.000000 9 C 3.054960 3.259064 3.768630 0.000000 10 H 3.047684 3.768630 4.483792 1.077207 0.000000 11 C 3.269072 3.642730 3.942152 1.377770 2.090123 12 H 3.520751 4.402932 4.792651 2.113991 2.372070 13 H 3.814502 3.728490 3.725491 2.159826 3.070610 14 C 2.801727 1.377770 2.090123 3.642730 3.942152 15 H 2.717506 2.159826 3.070610 3.728490 3.725491 16 H 3.850696 2.113991 2.372070 4.402932 4.792651 11 12 13 14 15 11 C 0.000000 12 H 1.072063 0.000000 13 H 1.072471 1.835117 0.000000 14 C 4.440041 5.220315 4.686419 0.000000 15 H 4.686419 5.332176 5.148929 1.072471 0.000000 16 H 5.220315 6.089996 5.332176 1.072063 1.835117 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391258 -0.976722 0.329689 2 1 0 1.420323 -0.683425 1.362122 3 1 0 2.335643 -0.965933 -0.177214 4 6 0 -1.391258 0.976722 -0.329689 5 1 0 -2.335643 0.965933 0.177214 6 1 0 -1.420323 0.683425 -1.362122 7 6 0 -0.289515 1.585641 0.239368 8 1 0 -0.348811 1.797279 1.293915 9 6 0 0.289515 -1.585641 -0.239368 10 1 0 0.348811 -1.797279 -1.293915 11 6 0 -0.853550 -2.009456 0.402530 12 1 0 -1.554219 -2.614851 -0.137728 13 1 0 -1.026356 -1.862723 1.450767 14 6 0 0.853550 2.009456 -0.402530 15 1 0 1.026356 1.862723 -1.450767 16 1 0 1.554219 2.614851 0.137728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7872942 2.2011178 1.6817460 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7403293574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.526751293 A.U. after 10 cycles Convg = 0.9509D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512881 0.010208812 -0.003335625 2 1 -0.002510309 -0.004142242 -0.000044343 3 1 -0.002113155 0.003502389 -0.003325271 4 6 -0.000512881 -0.010208812 0.003335625 5 1 0.002113155 -0.003502389 0.003325271 6 1 0.002510309 0.004142242 0.000044343 7 6 -0.013070144 0.008250760 -0.007085458 8 1 -0.001465862 0.003224079 -0.001168851 9 6 0.013070144 -0.008250760 0.007085458 10 1 0.001465862 -0.003224079 0.001168851 11 6 0.001649434 0.031607376 -0.011602505 12 1 -0.004245756 0.003737769 0.001336605 13 1 0.003306909 -0.001291347 -0.000322064 14 6 -0.001649434 -0.031607376 0.011602505 15 1 -0.003306909 0.001291347 0.000322064 16 1 0.004245756 -0.003737769 -0.001336605 ------------------------------------------------------------------- Cartesian Forces: Max 0.031607376 RMS 0.008298427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030127601 RMS 0.004205828 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 8 9 10 11 Eigenvalues --- 0.01967 0.00475 0.01150 -0.00227 0.02278 Eigenvalues --- 0.02314 0.02379 0.02418 0.02906 0.03218 Eigenvalues --- 0.03279 0.03316 0.03960 0.04264 0.06089 Eigenvalues --- 0.07094 0.08655 0.09561 0.10001 0.11036 Eigenvalues --- 0.11742 0.12198 0.13696 0.14008 0.15975 Eigenvalues --- 0.15985 0.17219 0.22151 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36063 0.36063 0.36063 Eigenvalues --- 0.36172 0.36367 0.36427 0.45456 0.47746 Eigenvalues --- 0.49979 0.499791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00053 -0.00103 0.68183 -0.00052 -0.00103 R6 R7 R8 R9 R10 1 -0.00053 -0.00052 0.00042 -0.01079 0.00042 R11 R12 R13 R14 R15 1 -0.01079 -0.00111 0.00199 0.00199 -0.00111 R16 A1 A2 A3 A4 1 -0.34973 0.01307 0.04020 -0.00136 -0.02514 A5 A6 A7 A8 A9 1 0.00334 -0.08857 -0.02514 0.04020 -0.08857 A10 A11 A12 A13 A14 1 0.01307 0.00334 -0.00136 -0.00198 -0.00075 A15 A16 A17 A18 A19 1 0.00755 -0.00198 -0.00075 0.00755 0.04915 A20 A21 A22 A23 A24 1 -0.00837 -0.03542 -0.00837 0.04915 -0.03542 A25 A26 A27 A28 A29 1 0.05620 -0.06023 -0.00372 0.05620 -0.00372 A30 D1 D2 D3 D4 1 -0.06023 0.04262 0.00000 -0.00187 0.00000 D5 D6 D7 D8 D9 1 -0.04262 -0.04449 0.04449 0.00187 0.00000 D10 D11 D12 D13 D14 1 -0.11920 -0.01257 -0.03910 0.06752 -0.10418 D15 D16 D17 D18 D19 1 0.00245 0.10418 -0.00245 0.03910 -0.06752 D20 D21 D22 D23 D24 1 0.11920 0.01257 -0.04413 0.00283 -0.15022 D25 D26 D27 D28 D29 1 -0.10325 -0.00283 0.04413 0.10325 0.15022 D30 D31 D32 D33 D34 1 -0.11339 -0.21948 0.11339 0.21948 0.00000 D35 D36 D37 D38 D39 1 0.04408 0.18198 -0.18198 -0.13790 0.00000 D40 D41 D42 1 -0.04408 0.00000 0.13790 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8133 Tangent TS vect // Eig F Eigenval 1 R1 -0.00223 -0.00053 0.00933 0.01967 2 R2 -0.00272 -0.00103 0.00000 0.00475 3 R3 0.66417 0.68183 0.00000 0.01150 4 R4 -0.04013 -0.00052 -0.03194 -0.00227 5 R5 -0.00272 -0.00103 0.00000 0.02278 6 R6 -0.00223 -0.00053 0.00977 0.02314 7 R7 -0.04013 -0.00052 -0.00320 0.02379 8 R8 0.00003 0.00042 0.00000 0.02418 9 R9 0.04032 -0.01079 0.00698 0.02906 10 R10 0.00003 0.00042 0.00000 0.03218 11 R11 0.04032 -0.01079 -0.00378 0.03279 12 R12 0.00098 -0.00111 0.00000 0.03316 13 R13 0.00069 0.00199 0.00512 0.03960 14 R14 0.00069 0.00199 0.00000 0.04264 15 R15 0.00098 -0.00111 0.00000 0.06089 16 R16 -0.61374 -0.34973 -0.00521 0.07094 17 A1 0.01569 0.01307 -0.00505 0.08655 18 A2 -0.01227 0.04020 0.00000 0.09561 19 A3 -0.00077 -0.00136 0.00000 0.10001 20 A4 0.03705 -0.02514 -0.00382 0.11036 21 A5 0.00346 0.00334 0.00000 0.11742 22 A6 -0.10392 -0.08857 -0.00351 0.12198 23 A7 0.03705 -0.02514 -0.00499 0.13696 24 A8 -0.01227 0.04020 0.00000 0.14008 25 A9 -0.10392 -0.08857 0.00000 0.15975 26 A10 0.01569 0.01307 -0.00034 0.15985 27 A11 0.00346 0.00334 0.00000 0.17219 28 A12 -0.00077 -0.00136 0.00871 0.22151 29 A13 -0.00161 -0.00198 -0.00174 0.36029 30 A14 0.01777 -0.00075 0.00000 0.36030 31 A15 -0.01625 0.00755 0.00000 0.36030 32 A16 -0.00161 -0.00198 -0.00062 0.36031 33 A17 0.01777 -0.00075 0.00020 0.36063 34 A18 -0.01625 0.00755 0.00000 0.36063 35 A19 0.00408 0.04915 0.00000 0.36063 36 A20 -0.00085 -0.00837 0.00115 0.36172 37 A21 -0.00848 -0.03542 0.00000 0.36367 38 A22 -0.00085 -0.00837 -0.00121 0.36427 39 A23 0.00408 0.04915 0.00480 0.45456 40 A24 -0.00848 -0.03542 0.00667 0.47746 41 A25 0.07577 0.05620 0.00000 0.49979 42 A26 -0.03112 -0.06023 0.00000 0.49979 43 A27 0.00098 -0.00372 0.000001000.00000 44 A28 0.07577 0.05620 0.000001000.00000 45 A29 0.00098 -0.00372 0.000001000.00000 46 A30 -0.03112 -0.06023 0.000001000.00000 47 D1 0.03277 0.04262 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 -0.04002 -0.00187 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.03277 -0.04262 0.000001000.00000 52 D6 -0.07279 -0.04449 0.000001000.00000 53 D7 0.07279 0.04449 0.000001000.00000 54 D8 0.04002 0.00187 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.01734 -0.11920 0.000001000.00000 57 D11 -0.01992 -0.01257 0.000001000.00000 58 D12 0.08042 -0.03910 0.000001000.00000 59 D13 0.07783 0.06752 0.000001000.00000 60 D14 0.08384 -0.10418 0.000001000.00000 61 D15 0.08125 0.00245 0.000001000.00000 62 D16 -0.08384 0.10418 0.000001000.00000 63 D17 -0.08125 -0.00245 0.000001000.00000 64 D18 -0.08042 0.03910 0.000001000.00000 65 D19 -0.07783 -0.06752 0.000001000.00000 66 D20 0.01734 0.11920 0.000001000.00000 67 D21 0.01992 0.01257 0.000001000.00000 68 D22 0.00474 -0.04413 0.000001000.00000 69 D23 -0.04432 0.00283 0.000001000.00000 70 D24 0.00691 -0.15022 0.000001000.00000 71 D25 -0.04215 -0.10325 0.000001000.00000 72 D26 0.04432 -0.00283 0.000001000.00000 73 D27 -0.00474 0.04413 0.000001000.00000 74 D28 0.04215 0.10325 0.000001000.00000 75 D29 -0.00691 0.15022 0.000001000.00000 76 D30 -0.08548 -0.11339 0.000001000.00000 77 D31 -0.08331 -0.21948 0.000001000.00000 78 D32 0.08548 0.11339 0.000001000.00000 79 D33 0.08331 0.21948 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.05043 0.04408 0.000001000.00000 82 D36 0.09999 0.18198 0.000001000.00000 83 D37 -0.09999 -0.18198 0.000001000.00000 84 D38 -0.04956 -0.13790 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.05043 -0.04408 0.000001000.00000 87 D41 0.00000 0.00000 0.000001000.00000 88 D42 0.04956 0.13790 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02896 -0.00124 0.00000 0.00000 0.00000 2.02896 R2 2.02556 -0.00025 0.00000 0.00000 0.00000 2.02556 R3 6.54433 -0.00552 0.00000 0.00000 0.00000 6.54433 R4 2.61059 -0.00087 0.00000 0.00000 0.00000 2.61059 R5 2.02556 -0.00025 0.00000 0.00000 0.00000 2.02556 R6 2.02896 -0.00124 0.00000 0.00000 0.00000 2.02896 R7 2.61059 -0.00087 0.00000 0.00000 0.00000 2.61059 R8 2.03563 -0.00043 0.00000 0.00000 0.00000 2.03563 R9 2.60361 0.00544 0.00000 0.00000 0.00000 2.60361 R10 2.03563 -0.00043 0.00000 0.00000 0.00000 2.03563 R11 2.60361 0.00544 0.00000 0.00000 0.00000 2.60361 R12 2.02591 -0.00001 0.00000 0.00000 0.00000 2.02591 R13 2.02668 -0.00102 0.00000 0.00000 0.00000 2.02668 R14 2.02668 -0.00102 0.00000 0.00000 0.00000 2.02668 R15 2.02591 -0.00001 0.00000 0.00000 0.00000 2.02591 R16 8.39046 -0.03013 0.00000 0.00000 0.00000 8.39046 A1 2.01323 0.00162 0.00000 0.00000 0.00000 2.01323 A2 1.62157 -0.00122 0.00000 0.00000 0.00000 1.62157 A3 2.13897 -0.00270 0.00000 0.00000 0.00000 2.13897 A4 2.22962 0.00161 0.00000 0.00000 0.00000 2.22962 A5 2.10865 0.00162 0.00000 0.00000 0.00000 2.10865 A6 1.08084 -0.00398 0.00000 0.00000 0.00000 1.08084 A7 2.22962 0.00161 0.00000 0.00000 0.00000 2.22962 A8 1.62157 -0.00122 0.00000 0.00000 0.00000 1.62157 A9 1.08084 -0.00398 0.00000 0.00000 0.00000 1.08084 A10 2.01323 0.00162 0.00000 0.00000 0.00000 2.01323 A11 2.10865 0.00162 0.00000 0.00000 0.00000 2.10865 A12 2.13897 -0.00270 0.00000 0.00000 0.00000 2.13897 A13 2.03304 -0.00218 0.00000 0.00000 0.00000 2.03304 A14 2.22098 0.00439 0.00000 0.00000 0.00000 2.22098 A15 2.02788 -0.00205 0.00000 0.00000 0.00000 2.02788 A16 2.03304 -0.00218 0.00000 0.00000 0.00000 2.03304 A17 2.22098 0.00439 0.00000 0.00000 0.00000 2.22098 A18 2.02788 -0.00205 0.00000 0.00000 0.00000 2.02788 A19 2.07277 0.00203 0.00000 0.00000 0.00000 2.07277 A20 2.14953 -0.00245 0.00000 0.00000 0.00000 2.14953 A21 2.05387 0.00046 0.00000 0.00000 0.00000 2.05387 A22 2.14953 -0.00245 0.00000 0.00000 0.00000 2.14953 A23 2.07277 0.00203 0.00000 0.00000 0.00000 2.07277 A24 2.05387 0.00046 0.00000 0.00000 0.00000 2.05387 A25 0.82045 0.00016 0.00000 0.00000 0.00000 0.82045 A26 2.30642 -0.00053 0.00000 0.00000 0.00000 2.30642 A27 1.68638 -0.00090 0.00000 0.00000 0.00000 1.68638 A28 0.82045 0.00016 0.00000 0.00000 0.00000 0.82045 A29 1.68638 -0.00090 0.00000 0.00000 0.00000 1.68638 A30 2.30642 -0.00053 0.00000 0.00000 0.00000 2.30642 D1 -0.95022 0.00206 0.00000 0.00000 0.00000 -0.95022 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.94773 0.00115 0.00000 0.00000 0.00000 0.94773 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.95022 -0.00206 0.00000 0.00000 0.00000 0.95022 D6 -1.24364 -0.00092 0.00000 0.00000 0.00000 -1.24364 D7 1.24364 0.00092 0.00000 0.00000 0.00000 1.24364 D8 -0.94773 -0.00115 0.00000 0.00000 0.00000 -0.94773 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.09388 0.00052 0.00000 0.00000 0.00000 3.09388 D11 -0.10471 0.00398 0.00000 0.00000 0.00000 -0.10471 D12 -0.28377 0.00353 0.00000 0.00000 0.00000 -0.28377 D13 2.80082 0.00698 0.00000 0.00000 0.00000 2.80082 D14 1.79881 0.00348 0.00000 0.00000 0.00000 1.79881 D15 -1.39979 0.00694 0.00000 0.00000 0.00000 -1.39979 D16 -1.79881 -0.00348 0.00000 0.00000 0.00000 -1.79881 D17 1.39979 -0.00694 0.00000 0.00000 0.00000 1.39979 D18 0.28377 -0.00353 0.00000 0.00000 0.00000 0.28377 D19 -2.80082 -0.00698 0.00000 0.00000 0.00000 -2.80082 D20 -3.09388 -0.00052 0.00000 0.00000 0.00000 -3.09388 D21 0.10471 -0.00398 0.00000 0.00000 0.00000 0.10471 D22 -0.05022 0.00361 0.00000 0.00000 0.00000 -0.05022 D23 2.96131 0.00404 0.00000 0.00000 0.00000 2.96131 D24 -3.13496 0.00017 0.00000 0.00000 0.00000 -3.13496 D25 -0.12343 0.00060 0.00000 0.00000 0.00000 -0.12343 D26 -2.96131 -0.00404 0.00000 0.00000 0.00000 -2.96131 D27 0.05022 -0.00361 0.00000 0.00000 0.00000 0.05022 D28 0.12343 -0.00060 0.00000 0.00000 0.00000 0.12343 D29 3.13496 -0.00017 0.00000 0.00000 0.00000 3.13496 D30 -1.18676 0.00179 0.00000 0.00000 0.00000 -1.18676 D31 2.01169 -0.00165 0.00000 0.00000 0.00000 2.01169 D32 1.18676 -0.00179 0.00000 0.00000 0.00000 1.18676 D33 -2.01169 0.00165 0.00000 0.00000 0.00000 -2.01169 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.87035 0.00278 0.00000 0.00000 0.00000 0.87035 D36 -1.52731 0.00390 0.00000 0.00000 0.00000 -1.52731 D37 1.52731 -0.00390 0.00000 0.00000 0.00000 1.52731 D38 -0.74393 -0.00112 0.00000 0.00000 0.00000 -0.74393 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.87035 -0.00278 0.00000 0.00000 0.00000 -0.87035 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.74393 0.00112 0.00000 0.00000 0.00000 0.74393 Item Value Threshold Converged? Maximum Force 0.030128 0.000450 NO RMS Force 0.004206 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 1.0847 1.0747 -DE/DX = -0.0012 ! ! R2 R(1,3) 1.0719 1.0855 1.0734 -DE/DX = -0.0003 ! ! R3 R(1,4) 3.4631 1.5531 5.9358 -DE/DX = -0.0055 ! ! R4 R(1,9) 1.3815 1.5088 1.3162 -DE/DX = -0.0009 ! ! R5 R(4,5) 1.0719 1.0855 1.0734 -DE/DX = -0.0003 ! ! R6 R(4,6) 1.0737 1.0847 1.0747 -DE/DX = -0.0012 ! ! R7 R(4,7) 1.3815 1.5088 1.3162 -DE/DX = -0.0009 ! ! R8 R(7,8) 1.0772 1.0769 1.0769 -DE/DX = -0.0004 ! ! R9 R(7,14) 1.3778 1.3162 1.5088 -DE/DX = 0.0054 ! ! R10 R(9,10) 1.0772 1.0769 1.0769 -DE/DX = -0.0004 ! ! R11 R(9,11) 1.3778 1.3162 1.5088 -DE/DX = 0.0054 ! ! R12 R(11,12) 1.0721 1.0734 1.0855 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0725 1.0747 1.0847 -DE/DX = -0.001 ! ! R14 R(14,15) 1.0725 1.0747 1.0847 -DE/DX = -0.001 ! ! R15 R(14,16) 1.0721 1.0734 1.0855 -DE/DX = 0.0 ! ! R16 R(11,14) 4.44 5.9358 1.5531 -DE/DX = -0.0301 ! ! A1 A(2,1,3) 115.3498 107.7307 116.3147 -DE/DX = 0.0016 ! ! A2 A(2,1,4) 92.9089 109.4083 95.2556 -DE/DX = -0.0012 ! ! A3 A(2,1,9) 122.554 109.9771 121.8241 -DE/DX = -0.0027 ! ! A4 A(3,1,4) 127.7475 108.331 145.9593 -DE/DX = 0.0016 ! ! A5 A(3,1,9) 120.8165 109.964 121.8608 -DE/DX = 0.0016 ! ! A6 A(4,1,9) 61.9278 111.3436 29.3729 -DE/DX = -0.004 ! ! A7 A(1,4,5) 127.7475 108.331 145.9593 -DE/DX = 0.0016 ! ! A8 A(1,4,6) 92.9089 109.4083 95.2556 -DE/DX = -0.0012 ! ! A9 A(1,4,7) 61.9278 111.3436 29.3729 -DE/DX = -0.004 ! ! A10 A(5,4,6) 115.3498 107.7307 116.3147 -DE/DX = 0.0016 ! ! A11 A(5,4,7) 120.8165 109.964 121.8608 -DE/DX = 0.0016 ! ! A12 A(6,4,7) 122.554 109.9771 121.8241 -DE/DX = -0.0027 ! ! A13 A(4,7,8) 116.4845 115.512 119.678 -DE/DX = -0.0022 ! ! A14 A(4,7,14) 127.2528 124.8013 124.8013 -DE/DX = 0.0044 ! ! A15 A(8,7,14) 116.1887 119.678 115.512 -DE/DX = -0.0021 ! ! A16 A(1,9,10) 116.4845 115.512 119.678 -DE/DX = -0.0022 ! ! A17 A(1,9,11) 127.2528 124.8013 124.8013 -DE/DX = 0.0044 ! ! A18 A(10,9,11) 116.1887 119.678 115.512 -DE/DX = -0.0021 ! ! A19 A(9,11,12) 118.761 121.8608 109.964 -DE/DX = 0.002 ! ! A20 A(9,11,13) 123.1589 121.8241 109.9771 -DE/DX = -0.0024 ! ! A21 A(12,11,13) 117.6783 116.3147 107.7307 -DE/DX = 0.0005 ! ! A22 A(7,14,15) 123.1589 121.8241 109.9771 -DE/DX = -0.0024 ! ! A23 A(7,14,16) 118.761 121.8608 109.964 -DE/DX = 0.002 ! ! A24 A(15,14,16) 117.6783 116.3147 107.7307 -DE/DX = 0.0005 ! ! A25 A(9,11,14) 47.0085 29.3729 111.3436 -DE/DX = 0.0002 ! ! A26 A(12,11,14) 132.1482 145.9593 108.331 -DE/DX = -0.0005 ! ! A27 A(13,11,14) 96.6227 95.2556 109.4083 -DE/DX = -0.0009 ! ! A28 A(7,14,11) 47.0085 29.3729 111.3436 -DE/DX = 0.0002 ! ! A29 A(11,14,15) 96.6227 95.2556 109.4083 -DE/DX = -0.0009 ! ! A30 A(11,14,16) 132.1482 145.9593 108.331 -DE/DX = -0.0005 ! ! D1 D(2,1,4,5) -54.4437 -62.814 -21.3414 -DE/DX = 0.0021 ! ! D2 D(2,1,4,6) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 54.3011 58.2258 23.6262 -DE/DX = 0.0011 ! ! D4 D(3,1,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 54.4437 62.814 21.3414 -DE/DX = -0.0021 ! ! D6 D(3,1,4,7) -71.2552 -58.9603 -135.0324 -DE/DX = -0.0009 ! ! D7 D(9,1,4,5) 71.2552 58.9603 135.0324 -DE/DX = 0.0009 ! ! D8 D(9,1,4,6) -54.3011 -58.2258 -23.6262 -DE/DX = -0.0011 ! ! D9 D(9,1,4,7) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 177.2664 -174.2881 -179.9517 -DE/DX = 0.0005 ! ! D11 D(2,1,9,11) -5.9995 6.7907 1.1688 -DE/DX = 0.004 ! ! D12 D(3,1,9,10) -16.259 -55.8109 -0.2054 -DE/DX = 0.0035 ! ! D13 D(3,1,9,11) 160.4751 125.2678 -179.0848 -DE/DX = 0.007 ! ! D14 D(4,1,9,10) 103.064 64.2685 152.034 -DE/DX = 0.0035 ! ! D15 D(4,1,9,11) -80.2019 -114.6527 -26.8454 -DE/DX = 0.0069 ! ! D16 D(1,4,7,8) -103.064 -64.2685 -152.034 -DE/DX = -0.0035 ! ! D17 D(1,4,7,14) 80.2019 114.6527 26.8454 -DE/DX = -0.0069 ! ! D18 D(5,4,7,8) 16.259 55.8109 0.2054 -DE/DX = -0.0035 ! ! D19 D(5,4,7,14) -160.4751 -125.2678 179.0848 -DE/DX = -0.007 ! ! D20 D(6,4,7,8) -177.2664 174.2881 179.9517 -DE/DX = -0.0005 ! ! D21 D(6,4,7,14) 5.9995 -6.7907 -1.1688 -DE/DX = -0.004 ! ! D22 D(4,7,14,15) -2.8775 1.1688 6.7907 -DE/DX = 0.0036 ! ! D23 D(4,7,14,16) 169.6703 -179.0848 125.2678 -DE/DX = 0.004 ! ! D24 D(8,7,14,15) -179.62 -179.9517 -174.2881 -DE/DX = 0.0002 ! ! D25 D(8,7,14,16) -7.0721 -0.2054 -55.8109 -DE/DX = 0.0006 ! ! D26 D(1,9,11,12) -169.6703 179.0848 -125.2678 -DE/DX = -0.004 ! ! D27 D(1,9,11,13) 2.8775 -1.1688 -6.7907 -DE/DX = -0.0036 ! ! D28 D(10,9,11,12) 7.0721 0.2054 55.8109 -DE/DX = -0.0006 ! ! D29 D(10,9,11,13) 179.62 179.9517 174.2881 -DE/DX = -0.0002 ! ! D30 D(4,7,14,11) -67.9961 -26.8454 -114.6527 -DE/DX = 0.0018 ! ! D31 D(8,7,14,11) 115.2615 152.034 64.2685 -DE/DX = -0.0017 ! ! D32 D(1,9,11,14) 67.9961 26.8454 114.6527 -DE/DX = -0.0018 ! ! D33 D(10,9,11,14) -115.2615 -152.034 -64.2685 -DE/DX = 0.0017 ! ! D34 D(9,11,14,7) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) 49.8673 23.6262 58.2258 -DE/DX = 0.0028 ! ! D36 D(9,11,14,16) -87.5086 -135.0324 -58.9603 -DE/DX = 0.0039 ! ! D37 D(12,11,14,7) 87.5086 135.0324 58.9603 -DE/DX = -0.0039 ! ! D38 D(12,11,14,15) -42.6241 -21.3414 -62.814 -DE/DX = -0.0011 ! ! D39 D(12,11,14,16) 180.0 180.0 -180.0 -DE/DX = 0.0 ! ! D40 D(13,11,14,7) -49.8673 -23.6262 -58.2258 -DE/DX = -0.0028 ! ! D41 D(13,11,14,15) 180.0 -180.0 180.0 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 42.6241 21.3414 62.814 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052334 -0.327411 0.071635 2 1 0 1.081399 -0.034114 1.104069 3 1 0 1.996719 -0.316622 -0.435268 4 6 0 -1.730182 1.626032 -0.587742 5 1 0 -2.674567 1.615243 -0.080839 6 1 0 -1.759247 1.332735 -1.620176 7 6 0 -0.628439 2.234952 -0.018685 8 1 0 -0.687735 2.446590 1.035862 9 6 0 -0.049409 -0.936331 -0.497422 10 1 0 0.009888 -1.147969 -1.551969 11 6 0 -1.192474 -1.360146 0.144476 12 1 0 -1.893143 -1.965541 -0.395782 13 1 0 -1.365280 -1.213413 1.192713 14 6 0 0.514626 2.658766 -0.660583 15 1 0 0.687432 2.512033 -1.708820 16 1 0 1.215295 3.264161 -0.120325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073679 0.000000 3 H 1.071881 1.813058 0.000000 4 C 3.463108 3.677404 4.205585 0.000000 5 H 4.205585 4.269855 5.067409 1.071881 0.000000 6 H 3.677404 4.166420 4.269855 1.073679 1.813058 7 C 3.065757 3.054960 3.684498 1.381465 2.138818 8 H 3.413599 3.047684 4.123816 2.096688 2.426037 9 C 1.381465 2.158123 2.138818 3.065757 3.684498 10 H 2.096688 3.073002 2.426037 3.413599 4.123816 11 C 2.472046 2.801727 3.405289 3.121303 3.331712 12 H 3.402614 3.850696 4.225106 3.600389 3.678563 13 H 2.808322 2.717506 3.841561 3.371294 3.367115 14 C 3.121303 3.269072 3.331712 2.472046 3.405289 15 H 3.371294 3.814502 3.367115 2.808322 3.841561 16 H 3.600389 3.520751 3.678563 3.402614 4.225106 6 7 8 9 10 6 H 0.000000 7 C 2.158123 0.000000 8 H 3.073002 1.077207 0.000000 9 C 3.054960 3.259064 3.768630 0.000000 10 H 3.047684 3.768630 4.483792 1.077207 0.000000 11 C 3.269072 3.642730 3.942152 1.377770 2.090123 12 H 3.520751 4.402932 4.792651 2.113991 2.372070 13 H 3.814502 3.728490 3.725491 2.159826 3.070610 14 C 2.801727 1.377770 2.090123 3.642730 3.942152 15 H 2.717506 2.159826 3.070610 3.728490 3.725491 16 H 3.850696 2.113991 2.372070 4.402932 4.792651 11 12 13 14 15 11 C 0.000000 12 H 1.072063 0.000000 13 H 1.072471 1.835117 0.000000 14 C 4.440041 5.220315 4.686419 0.000000 15 H 4.686419 5.332176 5.148929 1.072471 0.000000 16 H 5.220315 6.089996 5.332176 1.072063 1.835117 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391258 -0.976722 0.329689 2 1 0 1.420323 -0.683425 1.362122 3 1 0 2.335643 -0.965933 -0.177214 4 6 0 -1.391258 0.976722 -0.329689 5 1 0 -2.335643 0.965933 0.177214 6 1 0 -1.420323 0.683425 -1.362122 7 6 0 -0.289515 1.585641 0.239368 8 1 0 -0.348811 1.797279 1.293915 9 6 0 0.289515 -1.585641 -0.239368 10 1 0 0.348811 -1.797279 -1.293915 11 6 0 -0.853550 -2.009456 0.402530 12 1 0 -1.554219 -2.614851 -0.137728 13 1 0 -1.026356 -1.862723 1.450767 14 6 0 0.853550 2.009456 -0.402530 15 1 0 1.026356 1.862723 -1.450767 16 1 0 1.554219 2.614851 0.137728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7872942 2.2011178 1.6817460 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18648 -11.18648 -11.16838 -11.16828 -11.16092 Alpha occ. eigenvalues -- -11.16090 -1.06643 -1.05441 -0.91365 -0.90323 Alpha occ. eigenvalues -- -0.75189 -0.74911 -0.64780 -0.64757 -0.60242 Alpha occ. eigenvalues -- -0.59907 -0.53285 -0.53265 -0.50132 -0.49491 Alpha occ. eigenvalues -- -0.43716 -0.35941 -0.20083 Alpha virt. eigenvalues -- 0.02252 0.23189 0.24877 0.28542 0.28962 Alpha virt. eigenvalues -- 0.31712 0.32839 0.33174 0.35099 0.37995 Alpha virt. eigenvalues -- 0.38380 0.39603 0.41368 0.53781 0.53962 Alpha virt. eigenvalues -- 0.60059 0.60192 0.85765 0.86483 0.89649 Alpha virt. eigenvalues -- 0.92991 0.93528 0.97183 1.03775 1.04465 Alpha virt. eigenvalues -- 1.04979 1.08004 1.10413 1.10606 1.13049 Alpha virt. eigenvalues -- 1.13597 1.25438 1.29630 1.30949 1.32093 Alpha virt. eigenvalues -- 1.34866 1.35528 1.37717 1.39258 1.41994 Alpha virt. eigenvalues -- 1.43023 1.53405 1.55904 1.60016 1.70816 Alpha virt. eigenvalues -- 1.72682 1.79119 1.83890 1.95302 2.11826 Alpha virt. eigenvalues -- 2.21567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293669 0.395765 0.393463 -0.018548 0.000030 0.000187 2 H 0.395765 0.470265 -0.023644 0.000187 0.000000 0.000003 3 H 0.393463 -0.023644 0.469878 0.000030 0.000000 0.000000 4 C -0.018548 0.000187 0.000030 5.293669 0.393463 0.395765 5 H 0.000030 0.000000 0.000000 0.393463 0.469878 -0.023644 6 H 0.000187 0.000003 0.000000 0.395765 -0.023644 0.470265 7 C -0.010689 0.000119 -0.000063 0.437605 -0.048579 -0.051039 8 H 0.000291 0.000145 -0.000001 -0.038847 -0.001837 0.002032 9 C 0.437605 -0.051039 -0.048579 -0.010689 -0.000063 0.000119 10 H -0.038847 0.002032 -0.001837 0.000291 -0.000001 0.000145 11 C -0.087152 0.000914 0.002158 0.048474 -0.000134 -0.000305 12 H 0.002357 0.000010 -0.000053 0.000526 -0.000003 0.000002 13 H 0.001310 0.001320 -0.000001 0.000079 0.000048 0.000005 14 C 0.048474 -0.000305 -0.000134 -0.087152 0.002158 0.000914 15 H 0.000079 0.000005 0.000048 0.001310 -0.000001 0.001320 16 H 0.000526 0.000002 -0.000003 0.002357 -0.000053 0.000010 7 8 9 10 11 12 1 C -0.010689 0.000291 0.437605 -0.038847 -0.087152 0.002357 2 H 0.000119 0.000145 -0.051039 0.002032 0.000914 0.000010 3 H -0.000063 -0.000001 -0.048579 -0.001837 0.002158 -0.000053 4 C 0.437605 -0.038847 -0.010689 0.000291 0.048474 0.000526 5 H -0.048579 -0.001837 -0.000063 -0.000001 -0.000134 -0.000003 6 H -0.051039 0.002032 0.000119 0.000145 -0.000305 0.000002 7 C 5.199067 0.403062 -0.009248 0.000071 -0.000575 0.000005 8 H 0.403062 0.458826 0.000071 0.000003 -0.000035 0.000000 9 C -0.009248 0.000071 5.199067 0.403062 0.436851 -0.050944 10 H 0.000071 0.000003 0.403062 0.458826 -0.044105 -0.001685 11 C -0.000575 -0.000035 0.436851 -0.044105 5.265301 0.389614 12 H 0.000005 0.000000 -0.050944 -0.001685 0.389614 0.459404 13 H 0.000048 0.000020 -0.045264 0.001916 0.390092 -0.020459 14 C 0.436851 -0.044105 -0.000575 -0.000035 -0.000875 -0.000002 15 H -0.045264 0.001916 0.000048 0.000020 0.000001 0.000000 16 H -0.050944 -0.001685 0.000005 0.000000 -0.000002 0.000000 13 14 15 16 1 C 0.001310 0.048474 0.000079 0.000526 2 H 0.001320 -0.000305 0.000005 0.000002 3 H -0.000001 -0.000134 0.000048 -0.000003 4 C 0.000079 -0.087152 0.001310 0.002357 5 H 0.000048 0.002158 -0.000001 -0.000053 6 H 0.000005 0.000914 0.001320 0.000010 7 C 0.000048 0.436851 -0.045264 -0.050944 8 H 0.000020 -0.044105 0.001916 -0.001685 9 C -0.045264 -0.000575 0.000048 0.000005 10 H 0.001916 -0.000035 0.000020 0.000000 11 C 0.390092 -0.000875 0.000001 -0.000002 12 H -0.020459 -0.000002 0.000000 0.000000 13 H 0.446056 0.000001 0.000000 0.000000 14 C 0.000001 5.265301 0.390092 0.389614 15 H 0.000000 0.390092 0.446056 -0.020459 16 H 0.000000 0.389614 -0.020459 0.459404 Mulliken atomic charges: 1 1 C -0.418518 2 H 0.204224 3 H 0.208740 4 C -0.418518 5 H 0.208740 6 H 0.204224 7 C -0.260428 8 H 0.220146 9 C -0.260428 10 H 0.220146 11 C -0.400221 12 H 0.221228 13 H 0.224829 14 C -0.400221 15 H 0.224829 16 H 0.221228 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005555 2 H 0.000000 3 H 0.000000 4 C -0.005555 5 H 0.000000 6 H 0.000000 7 C -0.040282 8 H 0.000000 9 C -0.040282 10 H 0.000000 11 C 0.045836 12 H 0.000000 13 H 0.000000 14 C 0.045836 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 764.1611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6311 YY= -40.0063 ZZ= -35.8640 XY= 3.9160 XZ= -1.0313 YZ= 1.4025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2027 YY= -2.1725 ZZ= 1.9698 XY= 3.9160 XZ= -1.0313 YZ= 1.4025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.9537 YYYY= -682.8256 ZZZZ= -94.0383 XXXY= -1.0013 XXXZ= -4.6578 YYYX= 34.6524 YYYZ= 43.8346 ZZZX= -2.9037 ZZZY= 26.4894 XXYY= -153.2992 XXZZ= -66.6501 YYZZ= -120.2546 XXYZ= 12.5824 YYXZ= -4.6934 ZZXY= 1.5478 N-N= 2.097403293574D+02 E-N=-9.573308073906D+02 KE= 2.308489135826D+02 Symmetry AG KE= 1.142118216694D+02 Symmetry AU KE= 1.166370919132D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,4,B6,1,A5,3,D4,0 H,7,B7,4,A6,1,D5,0 C,1,B8,7,A7,4,D6,0 H,9,B9,1,A8,7,D7,0 C,9,B10,1,A9,7,D8,0 H,11,B11,9,A10,1,D9,0 H,11,B12,9,A11,1,D10,0 C,1,B13,3,A12,2,D11,0 H,14,B14,1,A13,2,D12,0 H,14,B15,1,A14,15,D13,0 Variables: B1=1.07367929 B2=1.07188142 B3=3.46310831 B4=1.07188142 B5=1.07367929 B6=1.38146546 B7=1.07720712 B8=1.38146546 B9=1.07720712 B10=1.37776979 B11=1.072063 B12=1.07247097 B13=3.12130289 B14=1.07247097 B15=1.072063 A1=115.34977786 A2=127.74754101 A3=127.74754101 A4=92.90891733 A5=61.92778483 A6=116.48454489 A7=85.35598082 A8=116.48454489 A9=127.25284521 A10=118.76097362 A11=123.15889839 A12=91.78855251 A13=94.05040937 A14=108.02577234 D1=115.96430979 D2=180. D3=54.44373706 D4=-71.25516293 D5=-103.06398177 D6=0. D7=103.06398177 D8=-80.2019173 D9=-169.67032248 D10=2.87754844 D11=88.87449673 D12=167.95428518 D13=-120.84714633 Sometimes the fool who rushes in gets the job done. -- Al Bernstein Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Mon Mar 22 15:22:09 2010. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1