Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2 _HF_3-21g_opt&freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 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(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 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 1.6906 0.90537 -2.28206 C 0.77993 1.14708 -1.36311 C 0.67563 0.42414 -0.04277 C -0.68828 -0.29272 -0.23487 C -1.04429 0.18829 -1.62004 C -1.14313 -0.584 -2.68118 H -1.2071 1.24857 -1.71517 H -0.59862 -1.37206 -0.17401 H -1.40632 0.02195 0.51601 H 0.64721 1.10126 0.80524 H 1.48911 -0.27478 0.12004 H 0.02909 1.8983 -1.54106 H 1.71245 1.43989 -3.21262 H 2.45546 0.16385 -2.14062 H -1.38626 -0.18876 -3.64907 H -0.98787 -1.64592 -2.6256 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67563 -0.42414 0.04277 C -0.77993 -1.14708 1.36311 C -1.6906 -0.90537 2.28206 C 1.14313 0.584 2.68118 C 1.04429 -0.18829 1.62004 C 0.68828 0.29272 0.23487 H 1.2071 -1.24857 1.71517 H 0.98787 1.64592 2.6256 H 1.38626 0.18876 3.64907 H -1.71245 -1.43989 3.21262 H -2.45546 -0.16385 2.14062 H -0.02909 -1.8983 1.54106 H -0.64721 -1.10126 -0.80524 H -1.48911 0.27478 -0.12004 H 1.40632 -0.02195 -0.51601 H 0.59862 1.37206 0.17401 Iteration 1 RMS(Cart)= 0.07175368 RMS(Int)= 0.62640546 Iteration 2 RMS(Cart)= 0.04809090 RMS(Int)= 0.62385580 Iteration 3 RMS(Cart)= 0.04613678 RMS(Int)= 0.62421433 Iteration 4 RMS(Cart)= 0.04104312 RMS(Int)= 0.62743615 Iteration 5 RMS(Cart)= 0.03686027 RMS(Int)= 0.63275286 Iteration 6 RMS(Cart)= 0.03351455 RMS(Int)= 0.63900207 Iteration 7 RMS(Cart)= 0.03184538 RMS(Int)= 0.64368837 Iteration 8 RMS(Cart)= 0.00310688 RMS(Int)= 0.64571285 Iteration 9 RMS(Cart)= 0.00124716 RMS(Int)= 0.64646901 Iteration 10 RMS(Cart)= 0.00047088 RMS(Int)= 0.64674927 Iteration 11 RMS(Cart)= 0.00018083 RMS(Int)= 0.64685325 Iteration 12 RMS(Cart)= 0.00007124 RMS(Int)= 0.64689194 Iteration 13 RMS(Cart)= 0.00002907 RMS(Int)= 0.64690640 Iteration 14 RMS(Cart)= 0.00001235 RMS(Int)= 0.64691183 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.64691389 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691468 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691498 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691510 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691515 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691517 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691517 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691518 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691518 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6645 0.1822 0.1774 0.9738 2 6.0964 4.5484 -1.5811 -1.5480 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6736 -0.1822 -0.1778 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.4823 1.5811 1.5480 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6736 -0.1822 -0.1778 0.9762 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6645 0.1822 0.1774 0.9738 14 2.0351 2.0351 0.0000 0.0000 15 2.0284 2.0399 0.0115 0.0115 1.0000 16 2.0308 2.0404 0.0096 0.0096 17 1.1190 1.4261 0.3132 0.3072 0.9808 18 2.1270 2.1096 -0.0797 -0.0173 0.2178 19 2.1262 2.0908 -0.0784 -0.0354 0.4523 20 1.7118 1.7273 0.1145 0.0155 0.1353 21 1.8996 1.9247 0.0304 0.0251 0.8270 22 2.0300 2.0091 -0.0750 -0.0209 0.2782 23 2.1783 2.1784 0.0000 0.0002 24 2.0888 2.0531 -0.0364 -0.0357 0.9810 25 2.0160 2.0516 0.0364 0.0356 0.9784 26 1.7453 1.4391 -0.3132 -0.3062 0.9778 27 1.9676 2.0947 0.0797 0.1271 1.5949 28 1.9695 2.0755 0.0784 0.1061 1.3533 29 1.9408 1.9081 -0.1145 -0.0327 0.2858 30 1.9604 1.9181 -0.0304 -0.0423 1.3901 31 1.8800 1.9460 0.0750 0.0660 0.8805 32 1.7453 1.4391 -0.3132 -0.3062 0.9778 33 1.9604 1.9181 -0.0304 -0.0423 1.3901 34 1.9408 1.9081 -0.1145 -0.0327 0.2858 35 1.9695 2.0755 0.0784 0.1061 1.3533 36 1.9676 2.0947 0.0797 0.1271 1.5949 37 1.8800 1.9460 0.0750 0.0660 0.8805 38 2.1783 2.1784 0.0000 0.0002 39 2.0160 2.0516 0.0364 0.0356 0.9784 40 2.0888 2.0531 -0.0364 -0.0357 0.9810 41 1.1190 1.4261 0.3132 0.3072 0.9808 42 1.7118 1.7273 0.1145 0.0155 0.1353 43 1.8996 1.9247 0.0304 0.0251 0.8270 44 2.1270 2.1096 -0.0797 -0.0173 0.2178 45 2.1262 2.0908 -0.0784 -0.0354 0.4523 46 2.0300 2.0091 -0.0750 -0.0209 0.2782 47 1.6733 1.8369 0.1640 0.1636 0.9972 48 -1.4494 -1.2929 0.1637 0.1566 0.9565 49 3.1260 -2.7790 -2.6727 -5.9050 2.2093 50 0.0033 0.3745 0.4685 0.3712 0.7922 51 -0.0191 -0.0599 -0.0328 -0.0408 1.2430 52 3.1414 3.0936 -0.0332 -0.0478 1.4413 53 0.0000 0.0000 0.0000 0.0000 54 2.1222 2.0967 -0.0200 -0.0255 1.2726 55 -2.0417 -2.0731 -0.0255 -0.0314 1.2317 56 -2.1222 -2.0967 0.0200 0.0255 1.2726 57 0.0000 0.0000 0.0000 0.0000 58 2.1193 2.1134 -0.0055 -0.0059 59 2.0417 2.0731 0.0255 0.0314 1.2317 60 -2.1193 -2.1134 0.0055 0.0059 61 0.0000 0.0000 0.0000 0.0000 62 -2.0013 -1.8434 0.1640 0.1580 0.9629 63 2.2195 2.5549 -2.6727 0.3354 -0.1255 64 0.0847 0.0522 -0.0328 -0.0325 0.9908 65 1.1221 1.2863 0.1637 0.1643 1.0036 66 -0.9403 -0.5986 0.4685 0.3417 0.7294 67 -3.0750 -3.1013 -0.0332 -0.0262 0.7897 68 0.0000 0.0000 0.0000 0.0000 69 2.0927 2.0610 -0.0255 -0.0317 1.2423 70 -2.0821 -2.0810 -0.0200 0.0012 -0.0587 71 2.0821 2.0810 0.0200 -0.0012 -0.0587 72 -2.1084 -2.1412 -0.0055 -0.0328 73 0.0000 0.0000 0.0000 0.0000 74 -2.0927 -2.0610 0.0255 0.0317 1.2423 75 0.0000 0.0000 0.0000 0.0000 76 2.1084 2.1412 0.0055 0.0328 77 2.0013 1.8434 -0.1640 -0.1580 0.9629 78 -1.1221 -1.2863 -0.1637 -0.1643 1.0036 79 -0.0847 -0.0522 0.0328 0.0325 0.9908 80 3.0750 3.1013 0.0332 0.0262 0.7897 81 -2.2195 -2.5549 2.6727 -0.3354 -0.1255 82 0.9403 0.5986 -0.4685 -0.3417 0.7294 83 -1.6733 -1.8369 -0.1640 -0.1636 0.9972 84 -3.1260 2.7790 2.6727 5.9050 2.2093 85 0.0191 0.0599 0.0328 0.0408 1.2430 86 1.4494 1.2929 -0.1637 -0.1566 0.9565 87 -0.0033 -0.3745 -0.4685 -0.3712 0.7922 88 -3.1414 -3.0936 0.0332 0.0478 1.4413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4069 3.2261 1.5528 estimate D2E/DX2 ! ! R3 R(1,13) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,14) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,12) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3719 1.5528 3.2261 estimate D2E/DX2 ! ! R8 R(3,10) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,11) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,8) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,9) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,7) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,15) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(6,16) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7113 64.1121 100.0 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.8734 121.8675 112.7375 estimate D2E/DX2 ! ! A3 A(2,1,14) 119.7918 121.8227 112.8417 estimate D2E/DX2 ! ! A4 A(6,1,13) 98.9664 98.0785 111.1992 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.2791 108.8385 112.3225 estimate D2E/DX2 ! ! A6 A(13,1,14) 115.114 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.816 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,12) 117.6327 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,12) 117.5481 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4551 100.0 64.1121 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.018 112.7375 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,11) 118.9187 112.8417 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.3243 111.1992 98.0785 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.901 112.3225 108.8385 estimate D2E/DX2 ! ! A15 A(10,3,11) 111.4987 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4551 100.0 64.1121 estimate D2E/DX2 ! ! A17 A(3,4,8) 109.901 112.3225 108.8385 estimate D2E/DX2 ! ! A18 A(3,4,9) 109.3243 111.1992 98.0785 estimate D2E/DX2 ! ! A19 A(5,4,8) 118.9187 112.8417 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,9) 120.018 112.7375 121.8675 estimate D2E/DX2 ! ! A21 A(8,4,9) 111.4987 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.816 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,7) 117.5481 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,7) 117.6327 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7113 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 98.9664 98.0785 111.1992 estimate D2E/DX2 ! ! A27 A(1,6,16) 110.2791 108.8385 112.3225 estimate D2E/DX2 ! ! A28 A(5,6,15) 120.8734 121.8675 112.7375 estimate D2E/DX2 ! ! A29 A(5,6,16) 119.7918 121.8227 112.8417 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.114 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2442 95.8716 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -74.0763 -83.0466 -64.2899 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -159.2237 179.1081 -127.1653 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 21.4558 0.1899 53.876 estimate D2E/DX2 ! ! D5 D(14,1,2,3) -3.43 -1.0921 -4.854 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 177.2495 179.9897 176.1874 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 120.1317 121.5904 119.2978 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -118.7797 -116.9816 -119.9012 estimate D2E/DX2 ! ! D10 D(13,1,6,5) -120.1317 -121.5904 -119.2978 estimate D2E/DX2 ! ! D11 D(13,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(13,1,6,16) 121.0887 121.4279 120.801 estimate D2E/DX2 ! ! D13 D(14,1,6,5) 118.7797 116.9816 119.9012 estimate D2E/DX2 ! ! D14 D(14,1,6,15) -121.0887 -121.4279 -120.801 estimate D2E/DX2 ! ! D15 D(14,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6189 -114.6688 -95.8716 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 146.3828 127.1653 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 2.9903 4.854 1.0921 estimate D2E/DX2 ! ! D19 D(12,2,3,4) 73.7021 64.2899 83.0466 estimate D2E/DX2 ! ! D20 D(12,2,3,10) -34.2962 -53.876 -0.1899 estimate D2E/DX2 ! ! D21 D(12,2,3,11) -177.6887 -176.1874 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,8) 118.0878 119.9012 116.9816 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -119.2305 -119.2978 -121.5904 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 119.2305 119.2978 121.5904 estimate D2E/DX2 ! ! D26 D(10,3,4,8) -122.6818 -120.801 -121.4279 estimate D2E/DX2 ! ! D27 D(10,3,4,9) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -118.0878 -119.9012 -116.9816 estimate D2E/DX2 ! ! D29 D(11,3,4,8) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,9) 122.6818 120.801 121.4279 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6189 114.6688 95.8716 estimate D2E/DX2 ! ! D32 D(3,4,5,7) -73.7021 -64.2899 -83.0466 estimate D2E/DX2 ! ! D33 D(8,4,5,6) -2.9903 -4.854 -1.0921 estimate D2E/DX2 ! ! D34 D(8,4,5,7) 177.6887 176.1874 179.9897 estimate D2E/DX2 ! ! D35 D(9,4,5,6) -146.3828 -127.1653 179.1081 estimate D2E/DX2 ! ! D36 D(9,4,5,7) 34.2962 53.876 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2442 -95.8716 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 159.2237 -179.1081 127.1653 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 3.43 1.0921 4.854 estimate D2E/DX2 ! ! D40 D(7,5,6,1) 74.0763 83.0466 64.2899 estimate D2E/DX2 ! ! D41 D(7,5,6,15) -21.4558 -0.1899 -53.876 estimate D2E/DX2 ! ! D42 D(7,5,6,16) -177.2495 -179.9897 -176.1874 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 1.377212 0.655257 -2.434326 2 6 0 0.736643 1.121134 -1.267824 3 6 0 1.006810 0.658578 0.041666 4 6 0 -1.076636 -0.436459 -0.251780 5 6 0 -1.020450 0.197624 -1.515305 6 6 0 -0.736975 -0.455938 -2.732102 7 1 0 -1.197071 1.259462 -1.547997 8 1 0 -0.940401 -1.506182 -0.197917 9 1 0 -1.771889 -0.088011 0.496860 10 1 0 0.939094 1.336853 0.878692 11 1 0 1.788705 -0.071792 0.186468 12 1 0 -0.021523 1.877318 -1.382426 13 1 0 1.384387 1.247813 -3.336590 14 1 0 2.173333 -0.069879 -2.355974 15 1 0 -1.025361 -0.018725 -3.675994 16 1 0 -0.598270 -1.526604 -2.746344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409999 0.000000 3 C 2.503547 1.414819 0.000000 4 C 3.460740 2.597387 2.371912 0.000000 5 C 2.608220 2.000373 2.597387 1.414819 0.000000 6 C 2.406909 2.608220 3.460740 2.503547 1.409999 7 H 2.788831 1.958796 2.783017 2.137951 1.076924 8 H 3.878747 3.295447 2.921510 1.079708 2.155197 9 H 4.365907 3.296798 2.913034 1.079470 2.166807 10 H 3.410662 2.166807 1.079470 2.913034 3.296798 11 H 2.750725 2.155197 1.079708 2.921510 3.295447 12 H 2.134570 1.076924 2.137951 2.783017 1.958796 13 H 1.079470 2.171500 3.449982 4.290625 3.194248 14 H 1.079708 2.160245 2.764074 3.888998 3.313387 15 H 2.787176 3.194248 4.290625 3.449982 2.171500 16 H 2.959798 3.313387 3.888998 2.764074 2.160245 6 7 8 9 10 6 C 0.000000 7 H 2.134570 0.000000 8 H 2.750725 3.088266 0.000000 9 H 3.410662 2.515460 1.784740 0.000000 10 H 4.365907 3.233885 3.574135 3.086335 0.000000 11 H 3.878747 3.700739 3.106968 3.574135 1.784740 12 H 2.788831 1.338310 3.700739 3.233885 2.515460 13 H 2.787176 3.140561 4.779163 5.142163 4.239672 14 H 2.959798 3.712088 4.051607 4.868652 3.737019 15 H 1.079470 2.488296 3.783751 4.239672 5.142163 16 H 1.079708 3.091402 2.571372 3.737019 4.868652 11 12 13 14 15 11 H 0.000000 12 H 3.088266 0.000000 13 H 3.783751 2.488296 0.000000 14 H 2.571372 3.091402 1.822185 0.000000 15 H 4.779163 3.140561 2.743391 3.460738 0.000000 16 H 4.051607 3.712088 3.460738 3.155347 1.822185 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731998 1.029543 1.203454 2 6 0 -0.382852 0.190563 1.000187 3 6 0 -0.382852 -1.212007 1.185956 4 6 0 -0.382852 -1.212007 -1.185956 5 6 0 -0.382852 0.190563 -1.000187 6 6 0 0.731998 1.029543 -1.203454 7 1 0 -1.299308 0.649137 -0.669155 8 1 0 0.512812 -1.690001 -1.553484 9 1 0 -1.271792 -1.709440 -1.543168 10 1 0 -1.271792 -1.709440 1.543168 11 1 0 0.512812 -1.690001 1.553484 12 1 0 -1.299308 0.649137 0.669155 13 1 0 0.605161 2.088251 1.371696 14 1 0 1.655364 0.613462 1.577674 15 1 0 0.605161 2.088251 -1.371696 16 1 0 1.655364 0.613462 -1.577674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3210187 3.9207642 2.3854237 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6553501684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.439929402 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17382 -11.17358 -11.17310 -11.17243 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11058 -1.01776 -0.92897 -0.88008 Alpha occ. eigenvalues -- -0.82000 -0.71529 -0.66652 -0.61307 -0.60521 Alpha occ. eigenvalues -- -0.56925 -0.54028 -0.53877 -0.51154 -0.49114 Alpha occ. eigenvalues -- -0.45365 -0.27207 -0.24856 Alpha virt. eigenvalues -- 0.10727 0.11263 0.24316 0.29486 0.31174 Alpha virt. eigenvalues -- 0.31979 0.34902 0.35040 0.36258 0.36610 Alpha virt. eigenvalues -- 0.37158 0.39929 0.48487 0.50204 0.54435 Alpha virt. eigenvalues -- 0.58011 0.62540 0.82515 0.85924 0.95220 Alpha virt. eigenvalues -- 0.96850 0.98166 1.02396 1.03009 1.04027 Alpha virt. eigenvalues -- 1.04669 1.07232 1.11020 1.16488 1.23108 Alpha virt. eigenvalues -- 1.23351 1.26072 1.26846 1.31678 1.32257 Alpha virt. eigenvalues -- 1.35999 1.36220 1.36976 1.37546 1.38237 Alpha virt. eigenvalues -- 1.45051 1.45673 1.60626 1.62650 1.73063 Alpha virt. eigenvalues -- 1.77814 1.83145 2.06965 2.13515 2.38650 Alpha virt. eigenvalues -- 3.02343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280786 0.497689 -0.074915 -0.004449 -0.064104 -0.008919 2 C 0.497689 5.855100 0.439604 -0.060060 -0.503572 -0.064104 3 C -0.074915 0.439604 5.259114 0.071794 -0.060060 -0.004449 4 C -0.004449 -0.060060 0.071794 5.259114 0.439604 -0.074915 5 C -0.064104 -0.503572 -0.060060 0.439604 5.855100 0.497689 6 C -0.008919 -0.064104 -0.004449 -0.074915 0.497689 5.280786 7 H 0.001750 -0.039552 0.001362 -0.044155 0.420245 -0.044348 8 H 0.000177 0.001310 -0.001664 0.394331 -0.053789 0.000059 9 H -0.000015 0.000394 -0.002170 0.390934 -0.048440 0.002039 10 H 0.002039 -0.048440 0.390934 -0.002170 0.000394 -0.000015 11 H 0.000059 -0.053789 0.394331 -0.001664 0.001310 0.000177 12 H -0.044348 0.420245 -0.044155 0.001362 -0.039552 0.001750 13 H 0.391554 -0.049179 0.002065 -0.000028 0.000878 -0.001280 14 H 0.396118 -0.051954 0.000305 0.000110 0.001140 -0.000453 15 H -0.001280 0.000878 -0.000028 0.002065 -0.049179 0.391554 16 H -0.000453 0.001140 0.000110 0.000305 -0.051954 0.396118 7 8 9 10 11 12 1 C 0.001750 0.000177 -0.000015 0.002039 0.000059 -0.044348 2 C -0.039552 0.001310 0.000394 -0.048440 -0.053789 0.420245 3 C 0.001362 -0.001664 -0.002170 0.390934 0.394331 -0.044155 4 C -0.044155 0.394331 0.390934 -0.002170 -0.001664 0.001362 5 C 0.420245 -0.053789 -0.048440 0.000394 0.001310 -0.039552 6 C -0.044348 0.000059 0.002039 -0.000015 0.000177 0.001750 7 H 0.481933 0.002177 -0.001777 0.000102 -0.000072 -0.020667 8 H 0.002177 0.476682 -0.028541 0.000009 -0.000157 -0.000072 9 H -0.001777 -0.028541 0.473284 -0.000111 0.000009 0.000102 10 H 0.000102 0.000009 -0.000111 0.473284 -0.028541 -0.001777 11 H -0.000072 -0.000157 0.000009 -0.028541 0.476682 0.002177 12 H -0.020667 -0.000072 0.000102 -0.001777 0.002177 0.481933 13 H 0.000127 0.000001 0.000000 -0.000052 0.000024 -0.000881 14 H -0.000069 -0.000016 0.000001 -0.000002 0.001579 0.001971 15 H -0.000881 0.000024 -0.000052 0.000000 0.000001 0.000127 16 H 0.001971 0.001579 -0.000002 0.000001 -0.000016 -0.000069 13 14 15 16 1 C 0.391554 0.396118 -0.001280 -0.000453 2 C -0.049179 -0.051954 0.000878 0.001140 3 C 0.002065 0.000305 -0.000028 0.000110 4 C -0.000028 0.000110 0.002065 0.000305 5 C 0.000878 0.001140 -0.049179 -0.051954 6 C -0.001280 -0.000453 0.391554 0.396118 7 H 0.000127 -0.000069 -0.000881 0.001971 8 H 0.000001 -0.000016 0.000024 0.001579 9 H 0.000000 0.000001 -0.000052 -0.000002 10 H -0.000052 -0.000002 0.000000 0.000001 11 H 0.000024 0.001579 0.000001 -0.000016 12 H -0.000881 0.001971 0.000127 -0.000069 13 H 0.464630 -0.023695 -0.000125 0.000004 14 H -0.023695 0.465575 0.000004 -0.000149 15 H -0.000125 0.000004 0.464630 -0.023695 16 H 0.000004 -0.000149 -0.023695 0.465575 Mulliken charges: 1 1 C -0.371690 2 C -0.345711 3 C -0.372178 4 C -0.372178 5 C -0.345711 6 C -0.371690 7 H 0.241855 8 H 0.207888 9 H 0.214345 10 H 0.214345 11 H 0.207888 12 H 0.241855 13 H 0.215957 14 H 0.209534 15 H 0.215957 16 H 0.209534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053801 2 C -0.103857 3 C 0.050055 4 C 0.050055 5 C -0.103857 6 C 0.053801 Electronic spatial extent (au): = 591.8551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2052 Y= 0.2851 Z= 0.0000 Tot= 0.3513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6293 YY= -36.9711 ZZ= -43.0883 XY= -0.0626 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2669 YY= 1.9251 ZZ= -4.1920 XY= -0.0626 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9243 YYY= 4.8909 ZZZ= 0.0000 XYY= -0.2774 XXY= -1.3226 XXZ= 0.0000 XZZ= 4.3711 YZZ= -4.6354 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2619 YYYY= -283.9323 ZZZZ= -412.4639 XXXY= -48.8000 XXXZ= 0.0000 YYYX= -46.5026 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6864 XXZZ= -79.6103 YYZZ= -99.6367 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.9933 N-N= 2.286553501684D+02 E-N=-9.952591827396D+02 KE= 2.310944671928D+02 Symmetry A' KE= 1.150306461553D+02 Symmetry A" KE= 1.160638210375D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003169761 0.027720607 0.052436405 2 6 0.160086012 0.050069757 -0.001446224 3 6 0.000791168 0.006469967 -0.030116281 4 6 0.000868412 0.006510565 -0.030105402 5 6 -0.127239081 -0.100945315 -0.041914952 6 6 -0.032157714 0.012484841 0.048353553 7 1 -0.043390599 -0.031723546 -0.005996223 8 1 0.007590128 0.003939088 -0.003419873 9 1 0.014102133 0.012536383 0.001779751 10 1 -0.018213407 -0.004448328 -0.002771779 11 1 -0.006573781 -0.003505315 -0.005414810 12 1 0.050598369 0.017676075 0.007241792 13 1 -0.012079904 -0.006518890 0.001946404 14 1 -0.007506344 -0.001302739 0.001213789 15 1 0.011424811 0.005834943 0.005256960 16 1 0.004869557 0.005201906 0.002956891 ------------------------------------------------------------------- Cartesian Forces: Max 0.160086012 RMS 0.038856018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105135422 RMS 0.031819387 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. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03358 0.03873 0.04297 0.05171 0.05189 Eigenvalues --- 0.05214 0.05317 0.05655 0.06086 0.07337 Eigenvalues --- 0.07616 0.07683 0.08000 0.08241 0.08803 Eigenvalues --- 0.08816 0.10244 0.10367 0.12375 0.15991 Eigenvalues --- 0.15999 0.17496 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.38791 0.41461 Eigenvalues --- 0.42611 0.437561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D15 D14 D12 D11 1 0.22669 0.22560 0.22333 0.22333 0.22106 D26 D30 D27 D23 D28 1 0.22001 0.22001 0.21333 0.19994 0.19994 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06663 -0.06663 0.01840 0.05655 2 R2 -0.57842 0.57842 0.00000 0.01811 3 R3 0.00421 -0.00421 0.02525 0.01925 4 R4 0.00350 -0.00350 0.00000 0.01925 5 R5 -0.06664 0.06664 0.00000 0.03304 6 R6 0.00000 0.00000 -0.06481 0.03358 7 R7 0.57842 -0.57842 0.00000 0.03873 8 R8 -0.00421 0.00421 0.06597 0.04297 9 R9 -0.00350 0.00350 0.00974 0.05171 10 R10 -0.06664 0.06664 0.00000 0.05189 11 R11 -0.00350 0.00350 0.00000 0.05214 12 R12 -0.00421 0.00421 -0.00340 0.05317 13 R13 0.06663 -0.06663 0.00000 0.00753 14 R14 0.00000 0.00000 0.00404 0.06086 15 R15 0.00421 -0.00421 0.00000 0.07337 16 R16 0.00350 -0.00350 -0.00812 0.07616 17 A1 0.11297 -0.11297 0.00333 0.07683 18 A2 -0.01869 0.01869 0.00000 0.08000 19 A3 -0.02509 0.02509 -0.00125 0.08241 20 A4 0.03633 -0.03633 0.00312 0.08803 21 A5 0.00806 -0.00806 0.00000 0.08816 22 A6 -0.02088 0.02088 0.00000 0.10244 23 A7 0.00007 -0.00007 -0.07512 0.10367 24 A8 -0.01329 0.01329 0.00000 0.12375 25 A9 0.01323 -0.01323 0.00049 0.15991 26 A10 -0.11278 0.11278 0.00000 0.15999 27 A11 0.03854 -0.03854 0.00000 0.17496 28 A12 0.02994 -0.02994 0.05037 0.21965 29 A13 -0.03848 0.03848 -0.00077 0.36028 30 A14 -0.00913 0.00913 0.00000 0.36030 31 A15 0.02870 -0.02870 -0.00384 0.36030 32 A16 -0.11278 0.11278 0.00000 0.36030 33 A17 -0.00913 0.00913 0.00068 0.36056 34 A18 -0.03848 0.03848 0.00000 0.36058 35 A19 0.02994 -0.02994 -0.00454 0.36058 36 A20 0.03854 -0.03854 -0.00001 0.36058 37 A21 0.02870 -0.02870 -0.00391 0.36369 38 A22 0.00007 -0.00007 -0.01650 0.36369 39 A23 0.01323 -0.01323 0.00000 0.38791 40 A24 -0.01329 0.01329 0.00000 0.41461 41 A25 0.11297 -0.11297 -0.00949 0.42611 42 A26 0.03633 -0.03633 -0.06475 0.43756 43 A27 0.00806 -0.00806 0.000001000.00000 44 A28 -0.01869 0.01869 0.000001000.00000 45 A29 -0.02509 0.02509 0.000001000.00000 46 A30 -0.02088 0.02088 0.000001000.00000 47 D1 0.05675 -0.05675 0.000001000.00000 48 D2 0.05631 -0.05631 0.000001000.00000 49 D3 0.16712 -0.16712 0.000001000.00000 50 D4 0.16668 -0.16668 0.000001000.00000 51 D5 -0.01426 0.01426 0.000001000.00000 52 D6 -0.01470 0.01470 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01071 0.01071 0.000001000.00000 55 D9 -0.01212 0.01212 0.000001000.00000 56 D10 0.01071 -0.01071 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00141 0.00141 0.000001000.00000 59 D13 0.01212 -0.01212 0.000001000.00000 60 D14 0.00141 -0.00141 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05698 -0.05698 0.000001000.00000 63 D17 0.16325 -0.16325 0.000001000.00000 64 D18 -0.01278 0.01278 0.000001000.00000 65 D19 0.05726 -0.05726 0.000001000.00000 66 D20 0.16353 -0.16353 0.000001000.00000 67 D21 -0.01251 0.01251 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00683 0.00683 0.000001000.00000 70 D24 -0.00220 0.00220 0.000001000.00000 71 D25 0.00220 -0.00220 0.000001000.00000 72 D26 -0.00463 0.00463 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00683 -0.00683 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00463 -0.00463 0.000001000.00000 77 D31 -0.05698 0.05698 0.000001000.00000 78 D32 -0.05726 0.05726 0.000001000.00000 79 D33 0.01278 -0.01278 0.000001000.00000 80 D34 0.01251 -0.01251 0.000001000.00000 81 D35 -0.16325 0.16325 0.000001000.00000 82 D36 -0.16353 0.16353 0.000001000.00000 83 D37 -0.05675 0.05675 0.000001000.00000 84 D38 -0.16712 0.16712 0.000001000.00000 85 D39 0.01426 -0.01426 0.000001000.00000 86 D40 -0.05631 0.05631 0.000001000.00000 87 D41 -0.16668 0.16668 0.000001000.00000 88 D42 0.01470 -0.01470 0.000001000.00000 RFO step: Lambda0=6.201610776D-02 Lambda=-1.07811413D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03353760 RMS(Int)= 0.00288712 Iteration 2 RMS(Cart)= 0.00407701 RMS(Int)= 0.00026936 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026935 ClnCor: largest displacement from symmetrization is 7.76D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 -0.07806 0.00000 0.01560 0.01560 2.68012 R2 4.54840 0.10514 0.00000 -0.16478 -0.16485 4.38355 R3 2.03990 -0.00529 0.00000 0.00087 0.00087 2.04077 R4 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04106 R5 2.67362 -0.05025 0.00000 -0.02750 -0.02751 2.64611 R6 2.03509 -0.02398 0.00000 -0.00257 -0.00257 2.03252 R7 4.48226 0.08149 0.00000 0.22733 0.22740 4.70966 R8 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R9 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R10 2.67362 -0.05025 0.00000 -0.02750 -0.02751 2.64611 R11 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R12 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R13 2.66451 -0.07806 0.00000 0.01560 0.01560 2.68012 R14 2.03509 -0.02398 0.00000 -0.00257 -0.00257 2.03252 R15 2.03990 -0.00529 0.00000 0.00087 0.00087 2.04077 R16 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04106 A1 1.42613 0.03641 0.00000 0.04861 0.04852 1.47465 A2 2.10964 -0.00266 0.00000 -0.00718 -0.00830 2.10134 A3 2.09076 -0.00643 0.00000 -0.00996 -0.01034 2.08043 A4 1.72729 0.01322 0.00000 0.01540 0.01574 1.74303 A5 1.92473 -0.04803 0.00000 -0.00799 -0.00790 1.91683 A6 2.00912 0.00783 0.00000 -0.00599 -0.00636 2.00276 A7 2.17845 0.04640 0.00000 0.00589 0.00590 2.18435 A8 2.05308 -0.02363 0.00000 -0.00760 -0.00761 2.04546 A9 2.05160 -0.02302 0.00000 0.00163 0.00161 2.05321 A10 1.43911 0.04243 0.00000 -0.02782 -0.02785 1.41127 A11 2.09471 -0.00829 0.00000 0.01174 0.01119 2.10590 A12 2.07552 -0.00937 0.00000 0.00830 0.00770 2.08323 A13 1.90807 0.00815 0.00000 -0.01193 -0.01180 1.89627 A14 1.91813 -0.04770 0.00000 -0.01381 -0.01367 1.90447 A15 1.94602 0.01426 0.00000 0.01219 0.01175 1.95777 A16 1.43911 0.04243 0.00000 -0.02782 -0.02785 1.41127 A17 1.91813 -0.04770 0.00000 -0.01381 -0.01367 1.90447 A18 1.90807 0.00815 0.00000 -0.01193 -0.01180 1.89627 A19 2.07552 -0.00937 0.00000 0.00830 0.00770 2.08323 A20 2.09471 -0.00829 0.00000 0.01174 0.01119 2.10590 A21 1.94602 0.01426 0.00000 0.01219 0.01175 1.95777 A22 2.17845 0.04640 0.00000 0.00589 0.00590 2.18435 A23 2.05160 -0.02302 0.00000 0.00163 0.00161 2.05321 A24 2.05308 -0.02363 0.00000 -0.00760 -0.00761 2.04546 A25 1.42613 0.03641 0.00000 0.04861 0.04852 1.47465 A26 1.72729 0.01322 0.00000 0.01540 0.01574 1.74303 A27 1.92473 -0.04803 0.00000 -0.00799 -0.00790 1.91683 A28 2.10964 -0.00266 0.00000 -0.00718 -0.00830 2.10134 A29 2.09076 -0.00643 0.00000 -0.00996 -0.01034 2.08043 A30 2.00912 0.00783 0.00000 -0.00599 -0.00636 2.00276 D1 1.83686 -0.06555 0.00000 0.00023 0.00018 1.83704 D2 -1.29288 -0.03892 0.00000 0.00822 0.00818 -1.28469 D3 -2.77898 -0.02852 0.00000 0.04737 0.04716 -2.73182 D4 0.37447 -0.00189 0.00000 0.05537 0.05516 0.42963 D5 -0.05986 -0.03013 0.00000 -0.01715 -0.01703 -0.07690 D6 3.09359 -0.00350 0.00000 -0.00915 -0.00903 3.08455 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09669 -0.00015 0.00000 -0.00371 -0.00321 2.09348 D9 -2.07310 -0.00381 0.00000 -0.00569 -0.00547 -2.07856 D10 -2.09669 0.00015 0.00000 0.00371 0.00321 -2.09348 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11340 -0.00366 0.00000 -0.00198 -0.00225 2.11114 D13 2.07310 0.00381 0.00000 0.00569 0.00547 2.07856 D14 -2.11340 0.00366 0.00000 0.00198 0.00225 -2.11114 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.84340 0.06277 0.00000 0.03829 0.03823 -1.80517 D17 2.55486 0.02980 0.00000 0.06722 0.06740 2.62226 D18 0.05219 0.03063 0.00000 0.00791 0.00777 0.05996 D19 1.28634 0.03615 0.00000 0.03024 0.03014 1.31649 D20 -0.59858 0.00318 0.00000 0.05917 0.05931 -0.53927 D21 -3.10125 0.00402 0.00000 -0.00014 -0.00032 -3.10157 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06102 0.00238 0.00000 -0.00121 -0.00114 2.05988 D24 -2.08096 -0.00547 0.00000 -0.00281 -0.00285 -2.08382 D25 2.08096 0.00547 0.00000 0.00281 0.00285 2.08382 D26 -2.14120 0.00785 0.00000 0.00159 0.00172 -2.13949 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06102 -0.00238 0.00000 0.00121 0.00114 -2.05988 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14120 -0.00785 0.00000 -0.00159 -0.00172 2.13949 D31 1.84340 -0.06277 0.00000 -0.03829 -0.03823 1.80517 D32 -1.28634 -0.03615 0.00000 -0.03024 -0.03014 -1.31649 D33 -0.05219 -0.03063 0.00000 -0.00791 -0.00777 -0.05996 D34 3.10125 -0.00402 0.00000 0.00014 0.00032 3.10157 D35 -2.55486 -0.02980 0.00000 -0.06722 -0.06740 -2.62226 D36 0.59858 -0.00318 0.00000 -0.05917 -0.05931 0.53927 D37 -1.83686 0.06555 0.00000 -0.00023 -0.00018 -1.83704 D38 2.77898 0.02852 0.00000 -0.04737 -0.04716 2.73182 D39 0.05986 0.03013 0.00000 0.01715 0.01703 0.07690 D40 1.29288 0.03892 0.00000 -0.00822 -0.00818 1.28469 D41 -0.37447 0.00189 0.00000 -0.05537 -0.05516 -0.42963 D42 -3.09359 0.00350 0.00000 0.00915 0.00903 -3.08455 Item Value Threshold Converged? Maximum Force 0.105135 0.000450 NO RMS Force 0.031819 0.000300 NO Maximum Displacement 0.104643 0.001800 NO RMS Displacement 0.036408 0.001200 NO Predicted change in Energy=-1.206979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.342375 0.629335 -2.442807 2 6 0 0.755769 1.131754 -1.253304 3 6 0 1.057134 0.693099 0.041877 4 6 0 -1.132011 -0.457493 -0.266457 5 6 0 -1.042607 0.186547 -1.506599 6 6 0 -0.695187 -0.441587 -2.729791 7 1 0 -1.235003 1.244395 -1.534499 8 1 0 -0.981139 -1.524419 -0.212384 9 1 0 -1.816505 -0.104450 0.488506 10 1 0 0.978473 1.364562 0.882169 11 1 0 1.828765 -0.047562 0.183381 12 1 0 0.008364 1.897896 -1.359375 13 1 0 1.362624 1.231814 -3.338831 14 1 0 2.133877 -0.102138 -2.371771 15 1 0 -1.000078 -0.009997 -3.671610 16 1 0 -0.547244 -1.511307 -2.749397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418256 0.000000 3 C 2.501816 1.400262 0.000000 4 C 3.469911 2.657684 2.492245 0.000000 5 C 2.600132 2.047372 2.657684 1.400262 0.000000 6 C 2.319676 2.600132 3.469911 2.501816 1.418256 7 H 2.801107 2.013686 2.835980 2.124844 1.075564 8 H 3.874553 3.340003 3.022679 1.078896 2.146200 9 H 4.371449 3.343456 3.015521 1.078490 2.159639 10 H 3.424682 2.159639 1.078490 3.015521 3.343456 11 H 2.755292 2.146200 1.078896 3.022679 3.340003 12 H 2.136038 1.075564 2.124844 2.835980 2.013686 13 H 1.079931 2.174329 3.436965 4.303074 3.199187 14 H 1.080081 2.161629 2.759977 3.901878 3.304832 15 H 2.721358 3.199187 4.303074 3.436965 2.174329 16 H 2.871761 3.304832 3.901878 2.759977 2.161629 6 7 8 9 10 6 C 0.000000 7 H 2.136038 0.000000 8 H 2.755292 3.078760 0.000000 9 H 3.424682 2.500015 1.790361 0.000000 10 H 4.371449 3.279360 3.658460 3.181960 0.000000 11 H 3.874553 3.742585 3.198952 3.658460 1.790361 12 H 2.801107 1.415519 3.742585 3.279360 2.500015 13 H 2.721358 3.162822 4.781707 5.151793 4.240523 14 H 2.871761 3.723376 4.048353 4.877162 3.751572 15 H 1.079931 2.489163 3.776251 4.240523 5.151793 16 H 1.080081 3.089156 2.573883 3.751572 4.877162 11 12 13 14 15 11 H 0.000000 12 H 3.078760 0.000000 13 H 3.776251 2.489163 0.000000 14 H 2.573883 3.089156 1.819194 0.000000 15 H 4.781707 3.162822 2.689833 3.394075 0.000000 16 H 4.048353 3.723376 3.394075 3.052338 1.819194 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740528 1.029440 1.159838 2 6 0 -0.387347 0.180434 1.023686 3 6 0 -0.387347 -1.202047 1.246123 4 6 0 -0.387347 -1.202047 -1.246123 5 6 0 -0.387347 0.180434 -1.023686 6 6 0 0.740528 1.029440 -1.159838 7 1 0 -1.309520 0.634995 -0.707760 8 1 0 0.512533 -1.680978 -1.599476 9 1 0 -1.277666 -1.703591 -1.590980 10 1 0 -1.277666 -1.703591 1.590980 11 1 0 0.512533 -1.680978 1.599476 12 1 0 -1.309520 0.634995 0.707760 13 1 0 0.610443 2.085411 1.344916 14 1 0 1.669201 0.617199 1.526169 15 1 0 0.610443 2.085411 -1.344916 16 1 0 1.669201 0.617199 -1.526169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3272553 3.8478320 2.3607704 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9474907763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001102 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.461894405 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022203526 -0.001794173 0.023582456 2 6 0.136253121 0.043870885 0.038527454 3 6 0.022911799 0.028130814 -0.048655847 4 6 -0.024684037 0.003114939 -0.055359553 5 6 -0.117955549 -0.089738540 0.002723057 6 6 0.008388700 0.014284782 0.027891263 7 1 -0.035816626 -0.025302011 -0.005371558 8 1 0.007900384 0.003282721 -0.002312500 9 1 0.016992131 0.013534093 0.004315045 10 1 -0.021143212 -0.006509445 -0.001056184 11 1 -0.006450621 -0.004260017 -0.004333789 12 1 0.041140942 0.015146084 0.005467644 13 1 -0.008538021 -0.003575329 0.004157582 14 1 -0.006731472 0.000071394 0.001358623 15 1 0.006633233 0.004398524 0.006294400 16 1 0.003302754 0.005345279 0.002771908 ------------------------------------------------------------------- Cartesian Forces: Max 0.136253121 RMS 0.034988709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089662822 RMS 0.027213761 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15694 0.00741 0.01817 0.01925 0.01996 Eigenvalues --- 0.03308 0.03659 0.03956 0.05036 0.05042 Eigenvalues --- 0.05211 0.05465 0.05559 0.05948 0.07365 Eigenvalues --- 0.07678 0.07767 0.07940 0.08147 0.08522 Eigenvalues --- 0.08683 0.10272 0.10900 0.12307 0.15977 Eigenvalues --- 0.15997 0.17544 0.21753 0.35959 0.36030 Eigenvalues --- 0.36030 0.36030 0.36036 0.36056 0.36058 Eigenvalues --- 0.36058 0.36076 0.36369 0.37020 0.38898 Eigenvalues --- 0.41449 0.436511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 D3 D38 D4 1 0.57165 -0.56959 -0.17238 0.17238 -0.17223 D41 D17 D35 D20 D36 1 0.17223 -0.17159 0.17159 -0.17147 0.17147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06597 -0.06597 -0.02680 -0.15694 2 R2 -0.57165 0.57165 0.00000 0.00741 3 R3 0.00415 -0.00415 0.00000 0.01817 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06567 0.06567 0.00908 0.01996 6 R6 0.00008 -0.00008 0.00000 0.03308 7 R7 0.56959 -0.56959 -0.02185 0.03659 8 R8 -0.00412 0.00412 0.00000 0.03956 9 R9 -0.00342 0.00342 0.02187 0.05036 10 R10 -0.06567 0.06567 0.00000 0.05042 11 R11 -0.00342 0.00342 0.05635 0.05211 12 R12 -0.00412 0.00412 0.00000 0.05465 13 R13 0.06597 -0.06597 0.02800 0.05559 14 R14 0.00008 -0.00008 -0.00216 0.05948 15 R15 0.00415 -0.00415 0.00000 0.07365 16 R16 0.00345 -0.00345 -0.00135 0.07678 17 A1 0.11095 -0.11095 0.00517 0.07767 18 A2 -0.02453 0.02453 0.00000 0.07940 19 A3 -0.02794 0.02794 -0.00462 0.08147 20 A4 0.04452 -0.04452 -0.00318 0.08522 21 A5 0.00866 -0.00866 0.00000 0.08683 22 A6 -0.02495 0.02495 0.00000 0.10272 23 A7 -0.00041 0.00041 -0.07456 0.10900 24 A8 -0.01285 0.01285 0.00000 0.12307 25 A9 0.01326 -0.01326 0.00113 0.15977 26 A10 -0.11154 0.11154 0.00000 0.15997 27 A11 0.03473 -0.03473 0.00000 0.17544 28 A12 0.02687 -0.02687 0.04064 0.21753 29 A13 -0.04508 0.04508 0.00171 0.35959 30 A14 -0.00753 0.00753 0.00000 0.36030 31 A15 0.02888 -0.02888 0.00000 0.36030 32 A16 -0.11154 0.11154 -0.00314 0.36030 33 A17 -0.00753 0.00753 -0.00095 0.36036 34 A18 -0.04508 0.04508 -0.00150 0.36056 35 A19 0.02687 -0.02687 0.00000 0.36058 36 A20 0.03473 -0.03473 0.00000 0.36058 37 A21 0.02888 -0.02888 -0.00599 0.36076 38 A22 -0.00041 0.00041 0.00000 0.36369 39 A23 0.01326 -0.01326 -0.02028 0.37020 40 A24 -0.01285 0.01285 0.00000 0.38898 41 A25 0.11095 -0.11095 0.00000 0.41449 42 A26 0.04452 -0.04452 -0.05810 0.43651 43 A27 0.00866 -0.00866 0.000001000.00000 44 A28 -0.02453 0.02453 0.000001000.00000 45 A29 -0.02794 0.02794 0.000001000.00000 46 A30 -0.02495 0.02495 0.000001000.00000 47 D1 0.05624 -0.05624 0.000001000.00000 48 D2 0.05609 -0.05609 0.000001000.00000 49 D3 0.17238 -0.17238 0.000001000.00000 50 D4 0.17223 -0.17223 0.000001000.00000 51 D5 -0.01303 0.01303 0.000001000.00000 52 D6 -0.01318 0.01318 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00929 0.00929 0.000001000.00000 55 D9 -0.01080 0.01080 0.000001000.00000 56 D10 0.00929 -0.00929 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00151 0.00151 0.000001000.00000 59 D13 0.01080 -0.01080 0.000001000.00000 60 D14 0.00151 -0.00151 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05575 -0.05575 0.000001000.00000 63 D17 0.17159 -0.17159 0.000001000.00000 64 D18 -0.01295 0.01295 0.000001000.00000 65 D19 0.05563 -0.05563 0.000001000.00000 66 D20 0.17147 -0.17147 0.000001000.00000 67 D21 -0.01308 0.01308 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00583 0.00583 0.000001000.00000 70 D24 -0.00332 0.00332 0.000001000.00000 71 D25 0.00332 -0.00332 0.000001000.00000 72 D26 -0.00251 0.00251 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00583 -0.00583 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00251 -0.00251 0.000001000.00000 77 D31 -0.05575 0.05575 0.000001000.00000 78 D32 -0.05563 0.05563 0.000001000.00000 79 D33 0.01295 -0.01295 0.000001000.00000 80 D34 0.01308 -0.01308 0.000001000.00000 81 D35 -0.17159 0.17159 0.000001000.00000 82 D36 -0.17147 0.17147 0.000001000.00000 83 D37 -0.05624 0.05624 0.000001000.00000 84 D38 -0.17238 0.17238 0.000001000.00000 85 D39 0.01303 -0.01303 0.000001000.00000 86 D40 -0.05609 0.05609 0.000001000.00000 87 D41 -0.17223 0.17223 0.000001000.00000 88 D42 0.01318 -0.01318 0.000001000.00000 RFO step: Lambda0=4.449484780D-03 Lambda=-8.09121121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06941512 RMS(Int)= 0.00300415 Iteration 2 RMS(Cart)= 0.00401149 RMS(Int)= 0.00043844 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043841 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68012 -0.04420 0.00000 -0.03197 -0.03197 2.64815 R2 4.38355 0.06430 0.00000 0.21766 0.21766 4.60121 R3 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R4 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03751 R5 2.64611 -0.07068 0.00000 -0.03158 -0.03158 2.61453 R6 2.03252 -0.01834 0.00000 -0.01172 -0.01172 2.02081 R7 4.70966 0.08966 0.00000 0.09723 0.09722 4.80688 R8 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R9 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R10 2.64611 -0.07068 0.00000 -0.03158 -0.03158 2.61453 R11 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R12 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R13 2.68012 -0.04420 0.00000 -0.03197 -0.03197 2.64815 R14 2.03252 -0.01834 0.00000 -0.01172 -0.01172 2.02081 R15 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R16 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03751 A1 1.47465 0.03639 0.00000 0.04229 0.04158 1.51623 A2 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09841 A3 2.08043 -0.00644 0.00000 -0.00531 -0.00449 2.07594 A4 1.74303 0.00998 0.00000 0.00754 0.00783 1.75086 A5 1.91683 -0.04089 0.00000 -0.05621 -0.05611 1.86072 A6 2.00276 0.00756 0.00000 0.01024 0.00993 2.01269 A7 2.18435 0.03573 0.00000 0.02624 0.02610 2.21045 A8 2.04546 -0.01698 0.00000 -0.01050 -0.01085 2.03462 A9 2.05321 -0.01913 0.00000 -0.01649 -0.01683 2.03638 A10 1.41127 0.02963 0.00000 0.06548 0.06481 1.47608 A11 2.10590 -0.00472 0.00000 -0.00999 -0.01094 2.09496 A12 2.08323 -0.00612 0.00000 -0.01092 -0.00972 2.07350 A13 1.89627 0.00716 0.00000 0.01047 0.01091 1.90718 A14 1.90447 -0.04110 0.00000 -0.05519 -0.05513 1.84934 A15 1.95777 0.01197 0.00000 0.00846 0.00808 1.96584 A16 1.41127 0.02963 0.00000 0.06548 0.06481 1.47608 A17 1.90447 -0.04110 0.00000 -0.05519 -0.05513 1.84934 A18 1.89627 0.00716 0.00000 0.01047 0.01091 1.90718 A19 2.08323 -0.00612 0.00000 -0.01092 -0.00972 2.07350 A20 2.10590 -0.00472 0.00000 -0.00999 -0.01094 2.09496 A21 1.95777 0.01197 0.00000 0.00846 0.00808 1.96584 A22 2.18435 0.03573 0.00000 0.02624 0.02610 2.21045 A23 2.05321 -0.01913 0.00000 -0.01649 -0.01683 2.03638 A24 2.04546 -0.01698 0.00000 -0.01050 -0.01085 2.03462 A25 1.47465 0.03639 0.00000 0.04229 0.04158 1.51623 A26 1.74303 0.00998 0.00000 0.00754 0.00783 1.75086 A27 1.91683 -0.04089 0.00000 -0.05621 -0.05611 1.86072 A28 2.10134 -0.00434 0.00000 -0.00256 -0.00293 2.09841 A29 2.08043 -0.00644 0.00000 -0.00531 -0.00449 2.07594 A30 2.00276 0.00756 0.00000 0.01024 0.00993 2.01269 D1 1.83704 -0.05434 0.00000 -0.10666 -0.10687 1.73017 D2 -1.28469 -0.03033 0.00000 -0.06103 -0.06099 -1.34569 D3 -2.73182 -0.02165 0.00000 -0.07341 -0.07373 -2.80554 D4 0.42963 0.00236 0.00000 -0.02778 -0.02785 0.40178 D5 -0.07690 -0.02704 0.00000 -0.06516 -0.06523 -0.14213 D6 3.08455 -0.00303 0.00000 -0.01953 -0.01935 3.06520 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09348 0.00076 0.00000 0.00346 0.00388 2.09736 D9 -2.07856 -0.00250 0.00000 -0.00444 -0.00371 -2.08227 D10 -2.09348 -0.00076 0.00000 -0.00346 -0.00388 -2.09736 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11114 -0.00326 0.00000 -0.00790 -0.00758 2.10356 D13 2.07856 0.00250 0.00000 0.00444 0.00371 2.08227 D14 -2.11114 0.00326 0.00000 0.00790 0.00758 -2.10356 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.80517 0.05680 0.00000 0.09478 0.09495 -1.71022 D17 2.62226 0.03160 0.00000 0.04531 0.04566 2.66792 D18 0.05996 0.02560 0.00000 0.06673 0.06669 0.12665 D19 1.31649 0.03272 0.00000 0.04903 0.04909 1.36558 D20 -0.53927 0.00752 0.00000 -0.00044 -0.00019 -0.53946 D21 -3.10157 0.00152 0.00000 0.02098 0.02084 -3.08073 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05988 0.00253 0.00000 0.00843 0.00724 2.06713 D24 -2.08382 -0.00384 0.00000 -0.00895 -0.00986 -2.09367 D25 2.08382 0.00384 0.00000 0.00895 0.00986 2.09367 D26 -2.13949 0.00638 0.00000 0.01738 0.01710 -2.12239 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05988 -0.00253 0.00000 -0.00843 -0.00724 -2.06713 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13949 -0.00638 0.00000 -0.01738 -0.01710 2.12239 D31 1.80517 -0.05680 0.00000 -0.09478 -0.09495 1.71022 D32 -1.31649 -0.03272 0.00000 -0.04903 -0.04909 -1.36558 D33 -0.05996 -0.02560 0.00000 -0.06673 -0.06669 -0.12665 D34 3.10157 -0.00152 0.00000 -0.02098 -0.02084 3.08073 D35 -2.62226 -0.03160 0.00000 -0.04531 -0.04566 -2.66792 D36 0.53927 -0.00752 0.00000 0.00044 0.00019 0.53946 D37 -1.83704 0.05434 0.00000 0.10666 0.10687 -1.73017 D38 2.73182 0.02165 0.00000 0.07341 0.07373 2.80554 D39 0.07690 0.02704 0.00000 0.06516 0.06523 0.14213 D40 1.28469 0.03033 0.00000 0.06103 0.06099 1.34569 D41 -0.42963 -0.00236 0.00000 0.02778 0.02785 -0.40178 D42 -3.08455 0.00303 0.00000 0.01953 0.01935 -3.06520 Item Value Threshold Converged? Maximum Force 0.089663 0.000450 NO RMS Force 0.027214 0.000300 NO Maximum Displacement 0.331428 0.001800 NO RMS Displacement 0.071351 0.001200 NO Predicted change in Energy=-9.045488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389078 0.661690 -2.429623 2 6 0 0.859978 1.184555 -1.242013 3 6 0 1.078263 0.709410 0.038923 4 6 0 -1.156073 -0.464934 -0.275776 5 6 0 -1.144482 0.131032 -1.524335 6 6 0 -0.749659 -0.462407 -2.730856 7 1 0 -1.410387 1.166020 -1.564772 8 1 0 -0.949120 -1.520661 -0.202059 9 1 0 -1.846399 -0.124004 0.478196 10 1 0 1.012809 1.378766 0.880906 11 1 0 1.806083 -0.072555 0.186001 12 1 0 0.173763 1.998633 -1.341650 13 1 0 1.417733 1.264547 -3.322553 14 1 0 2.138171 -0.111585 -2.371117 15 1 0 -1.060094 -0.037773 -3.671546 16 1 0 -0.542056 -1.520285 -2.748618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401339 0.000000 3 C 2.488494 1.383549 0.000000 4 C 3.519394 2.778289 2.543694 0.000000 5 C 2.742275 2.281990 2.778289 1.383549 0.000000 6 C 2.434858 2.742275 3.519394 2.488494 1.401339 7 H 2.973099 2.293267 2.995615 2.094325 1.069364 8 H 3.897674 3.416509 3.023503 1.078343 2.124775 9 H 4.420525 3.463514 3.072652 1.077616 2.137255 10 H 3.408133 2.137255 1.077616 3.072652 3.463514 11 H 2.748545 2.124775 1.078343 3.023503 3.416509 12 H 2.109049 1.069364 2.094325 2.995615 2.293267 13 H 1.077767 2.155489 3.423877 4.347233 3.329173 14 H 1.078202 2.142110 2.757849 3.920122 3.398782 15 H 2.833737 3.329173 4.347233 3.423877 2.155489 16 H 2.931220 3.398782 3.920122 2.757849 2.142110 6 7 8 9 10 6 C 0.000000 7 H 2.109049 0.000000 8 H 2.748545 3.047623 0.000000 9 H 3.408133 2.455196 1.794020 0.000000 10 H 4.420525 3.449418 3.664513 3.255084 0.000000 11 H 3.897674 3.865871 3.136678 3.664513 1.794020 12 H 2.973099 1.803486 3.865871 3.449418 2.455196 13 H 2.833737 3.331331 4.805919 5.198878 4.224461 14 H 2.931220 3.856778 4.027614 4.898525 3.750099 15 H 1.077767 2.451595 3.774733 4.224461 5.198878 16 H 1.078202 3.061327 2.578888 3.750099 4.898525 11 12 13 14 15 11 H 0.000000 12 H 3.047623 0.000000 13 H 3.774733 2.451595 0.000000 14 H 2.578888 3.061327 1.821538 0.000000 15 H 4.805919 3.331331 2.820897 3.453326 0.000000 16 H 4.027614 3.856778 3.453326 3.051321 1.821538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729957 1.027482 1.217429 2 6 0 -0.383429 0.179967 1.140995 3 6 0 -0.383429 -1.197380 1.271847 4 6 0 -0.383429 -1.197380 -1.271847 5 6 0 -0.383429 0.179967 -1.140995 6 6 0 0.729957 1.027482 -1.217429 7 1 0 -1.318918 0.639486 -0.901743 8 1 0 0.528250 -1.691098 -1.568339 9 1 0 -1.264736 -1.705352 -1.627542 10 1 0 -1.264736 -1.705352 1.627542 11 1 0 0.528250 -1.691098 1.568339 12 1 0 -1.318918 0.639486 0.901743 13 1 0 0.598737 2.079673 1.410448 14 1 0 1.678069 0.616879 1.525661 15 1 0 0.598737 2.079673 -1.410448 16 1 0 1.678069 0.616879 -1.525661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569750 3.5255017 2.2441782 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6978634085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.43D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001735 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.525275408 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017664302 -0.001409357 0.023212202 2 6 0.073384333 0.019939845 0.010388267 3 6 0.014743103 0.009414190 -0.027278081 4 6 -0.009713806 -0.003440106 -0.030722751 5 6 -0.058285808 -0.049264608 -0.008157009 6 6 0.005691762 0.010866346 0.026501821 7 1 -0.014430190 -0.003869002 -0.002685738 8 1 0.007033849 0.002898490 -0.000120024 9 1 0.015037028 0.012139279 0.004163437 10 1 -0.018917165 -0.005706691 -0.000618892 11 1 -0.006144884 -0.004028114 -0.001976202 12 1 0.011558863 0.009790573 0.000974729 13 1 -0.008620119 -0.004302044 0.002010838 14 1 -0.005389695 -0.001124259 -0.000663485 15 1 0.007733797 0.004293403 0.004314229 16 1 0.003983234 0.003802055 0.000656659 ------------------------------------------------------------------- Cartesian Forces: Max 0.073384333 RMS 0.018930131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031966888 RMS 0.012379497 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 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17294 0.00680 0.01823 0.01931 0.02045 Eigenvalues --- 0.02900 0.03276 0.04364 0.05173 0.05445 Eigenvalues --- 0.05676 0.05709 0.05995 0.07083 0.07247 Eigenvalues --- 0.07736 0.07891 0.07925 0.08267 0.08320 Eigenvalues --- 0.08466 0.10232 0.12239 0.15915 0.15967 Eigenvalues --- 0.16156 0.17758 0.32413 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36050 0.36056 0.36058 Eigenvalues --- 0.36058 0.36369 0.36372 0.39221 0.39623 Eigenvalues --- 0.41613 0.497721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 D3 D38 D4 1 0.57562 -0.57274 -0.17045 0.17045 -0.16973 D41 D17 D35 D20 D36 1 0.16973 -0.16796 0.16796 -0.16782 0.16782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06623 -0.06623 -0.01174 -0.17294 2 R2 -0.57562 0.57562 0.00000 0.00680 3 R3 0.00419 -0.00419 0.00000 0.01823 4 R4 0.00348 -0.00348 0.00000 0.01931 5 R5 -0.06577 0.06577 0.00043 0.02045 6 R6 0.00011 -0.00011 -0.01805 0.02900 7 R7 0.57274 -0.57274 0.00000 0.03276 8 R8 -0.00414 0.00414 0.00000 0.04364 9 R9 -0.00344 0.00344 0.01135 0.05173 10 R10 -0.06577 0.06577 0.00000 0.05445 11 R11 -0.00344 0.00344 0.00451 0.05676 12 R12 -0.00414 0.00414 0.00000 0.05709 13 R13 0.06623 -0.06623 -0.00199 0.05995 14 R14 0.00011 -0.00011 0.00158 0.07083 15 R15 0.00419 -0.00419 0.00000 0.07247 16 R16 0.00348 -0.00348 0.00000 0.07736 17 A1 0.11100 -0.11100 -0.00420 0.07891 18 A2 -0.02731 0.02731 0.00282 0.07925 19 A3 -0.02549 0.02549 -0.00049 0.08267 20 A4 0.04435 -0.04435 0.00000 0.08320 21 A5 0.00833 -0.00833 -0.00826 0.08466 22 A6 -0.02337 0.02337 0.00000 0.10232 23 A7 -0.00042 0.00042 0.00000 0.12239 24 A8 -0.01271 0.01271 0.00855 0.15915 25 A9 0.01315 -0.01315 0.00000 0.15967 26 A10 -0.11161 0.11161 -0.01931 0.16156 27 A11 0.04001 -0.04001 0.00000 0.17758 28 A12 0.02609 -0.02609 0.01441 0.32413 29 A13 -0.04525 0.04525 -0.00254 0.36013 30 A14 -0.00766 0.00766 -0.00166 0.36029 31 A15 0.02825 -0.02825 0.00000 0.36030 32 A16 -0.11161 0.11161 0.00000 0.36030 33 A17 -0.00766 0.00766 -0.00231 0.36050 34 A18 -0.04525 0.04525 0.00059 0.36056 35 A19 0.02609 -0.02609 0.00000 0.36058 36 A20 0.04001 -0.04001 0.00000 0.36058 37 A21 0.02825 -0.02825 0.00000 0.36369 38 A22 -0.00042 0.00042 0.00204 0.36372 39 A23 0.01315 -0.01315 0.00000 0.39221 40 A24 -0.01271 0.01271 -0.00383 0.39623 41 A25 0.11100 -0.11100 0.00000 0.41613 42 A26 0.04435 -0.04435 -0.04554 0.49772 43 A27 0.00833 -0.00833 0.000001000.00000 44 A28 -0.02731 0.02731 0.000001000.00000 45 A29 -0.02549 0.02549 0.000001000.00000 46 A30 -0.02337 0.02337 0.000001000.00000 47 D1 0.05577 -0.05577 0.000001000.00000 48 D2 0.05506 -0.05506 0.000001000.00000 49 D3 0.17045 -0.17045 0.000001000.00000 50 D4 0.16973 -0.16973 0.000001000.00000 51 D5 -0.01327 0.01327 0.000001000.00000 52 D6 -0.01398 0.01398 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00604 0.00604 0.000001000.00000 55 D9 -0.00871 0.00871 0.000001000.00000 56 D10 0.00604 -0.00604 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00267 0.00267 0.000001000.00000 59 D13 0.00871 -0.00871 0.000001000.00000 60 D14 0.00267 -0.00267 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05488 -0.05488 0.000001000.00000 63 D17 0.16796 -0.16796 0.000001000.00000 64 D18 -0.01325 0.01325 0.000001000.00000 65 D19 0.05475 -0.05475 0.000001000.00000 66 D20 0.16782 -0.16782 0.000001000.00000 67 D21 -0.01338 0.01338 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00375 0.00375 0.000001000.00000 70 D24 0.00055 -0.00055 0.000001000.00000 71 D25 -0.00055 0.00055 0.000001000.00000 72 D26 -0.00430 0.00430 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00375 -0.00375 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00430 -0.00430 0.000001000.00000 77 D31 -0.05488 0.05488 0.000001000.00000 78 D32 -0.05475 0.05475 0.000001000.00000 79 D33 0.01325 -0.01325 0.000001000.00000 80 D34 0.01338 -0.01338 0.000001000.00000 81 D35 -0.16796 0.16796 0.000001000.00000 82 D36 -0.16782 0.16782 0.000001000.00000 83 D37 -0.05577 0.05577 0.000001000.00000 84 D38 -0.17045 0.17045 0.000001000.00000 85 D39 0.01327 -0.01327 0.000001000.00000 86 D40 -0.05506 0.05506 0.000001000.00000 87 D41 -0.16973 0.16973 0.000001000.00000 88 D42 0.01398 -0.01398 0.000001000.00000 RFO step: Lambda0=7.930759751D-04 Lambda=-1.73998502D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05822642 RMS(Int)= 0.00315773 Iteration 2 RMS(Cart)= 0.00331759 RMS(Int)= 0.00123615 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00123609 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123609 ClnCor: largest displacement from symmetrization is 2.50D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64815 -0.03128 0.00000 -0.02868 -0.02868 2.61946 R2 4.60121 0.01938 0.00000 0.00701 0.00681 4.60802 R3 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R4 2.03751 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R5 2.61453 -0.03197 0.00000 -0.02105 -0.02106 2.59347 R6 2.02081 -0.00005 0.00000 0.01794 0.01794 2.03875 R7 4.80688 0.02951 0.00000 -0.09521 -0.09500 4.71188 R8 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R9 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R10 2.61453 -0.03197 0.00000 -0.02105 -0.02106 2.59347 R11 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03650 R12 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R13 2.64815 -0.03128 0.00000 -0.02868 -0.02868 2.61946 R14 2.02081 -0.00005 0.00000 0.01794 0.01794 2.03875 R15 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R16 2.03751 -0.00297 0.00000 -0.00398 -0.00398 2.03353 A1 1.51623 0.01462 0.00000 0.03716 0.04041 1.55664 A2 2.09841 -0.00199 0.00000 0.00371 0.00373 2.10214 A3 2.07594 -0.00109 0.00000 0.01057 0.01042 2.08636 A4 1.75086 0.00224 0.00000 -0.04919 -0.05083 1.70003 A5 1.86072 -0.01933 0.00000 -0.04525 -0.04660 1.81411 A6 2.01269 0.00394 0.00000 0.01222 0.01027 2.02296 A7 2.21045 0.00352 0.00000 -0.05204 -0.05357 2.15689 A8 2.03462 -0.00255 0.00000 0.02212 0.02090 2.05552 A9 2.03638 -0.00173 0.00000 0.02467 0.02331 2.05969 A10 1.47608 0.01240 0.00000 0.05722 0.06039 1.53647 A11 2.09496 -0.00128 0.00000 0.00760 0.00815 2.10311 A12 2.07350 -0.00134 0.00000 0.00961 0.01000 2.08350 A13 1.90718 -0.00175 0.00000 -0.06335 -0.06594 1.84124 A14 1.84934 -0.02008 0.00000 -0.05115 -0.05239 1.79694 A15 1.96584 0.00743 0.00000 0.01625 0.01330 1.97915 A16 1.47608 0.01240 0.00000 0.05722 0.06039 1.53647 A17 1.84934 -0.02008 0.00000 -0.05115 -0.05239 1.79694 A18 1.90718 -0.00175 0.00000 -0.06335 -0.06594 1.84124 A19 2.07350 -0.00134 0.00000 0.00961 0.01000 2.08350 A20 2.09496 -0.00128 0.00000 0.00760 0.00815 2.10311 A21 1.96584 0.00743 0.00000 0.01625 0.01330 1.97915 A22 2.21045 0.00352 0.00000 -0.05204 -0.05357 2.15689 A23 2.03638 -0.00173 0.00000 0.02467 0.02331 2.05969 A24 2.03462 -0.00255 0.00000 0.02212 0.02090 2.05552 A25 1.51623 0.01462 0.00000 0.03716 0.04041 1.55664 A26 1.75086 0.00224 0.00000 -0.04919 -0.05083 1.70003 A27 1.86072 -0.01933 0.00000 -0.04525 -0.04660 1.81411 A28 2.09841 -0.00199 0.00000 0.00371 0.00373 2.10214 A29 2.07594 -0.00109 0.00000 0.01057 0.01042 2.08636 A30 2.01269 0.00394 0.00000 0.01222 0.01027 2.02296 D1 1.73017 -0.02615 0.00000 -0.10945 -0.10875 1.62142 D2 -1.34569 -0.01180 0.00000 -0.01146 -0.01159 -1.35728 D3 -2.80554 -0.01513 0.00000 -0.14462 -0.14377 -2.94932 D4 0.40178 -0.00078 0.00000 -0.04662 -0.04661 0.35517 D5 -0.14213 -0.01204 0.00000 -0.07958 -0.07952 -0.22165 D6 3.06520 0.00231 0.00000 0.01841 0.01764 3.08284 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09736 0.00069 0.00000 0.00832 0.00765 2.10501 D9 -2.08227 -0.00139 0.00000 -0.01791 -0.01736 -2.09963 D10 -2.09736 -0.00069 0.00000 -0.00832 -0.00765 -2.10501 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10356 -0.00208 0.00000 -0.02624 -0.02501 2.07855 D13 2.08227 0.00139 0.00000 0.01791 0.01736 2.09963 D14 -2.10356 0.00208 0.00000 0.02624 0.02501 -2.07855 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.71022 0.02724 0.00000 0.10109 0.09961 -1.61061 D17 2.66792 0.02222 0.00000 0.14064 0.13962 2.80754 D18 0.12665 0.01098 0.00000 0.07428 0.07397 0.20062 D19 1.36558 0.01285 0.00000 0.00292 0.00214 1.36772 D20 -0.53946 0.00783 0.00000 0.04248 0.04215 -0.49731 D21 -3.08073 -0.00340 0.00000 -0.02389 -0.02350 -3.10423 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06713 0.00106 0.00000 0.02327 0.02237 2.08949 D24 -2.09367 -0.00280 0.00000 -0.02222 -0.02100 -2.11467 D25 2.09367 0.00280 0.00000 0.02222 0.02100 2.11467 D26 -2.12239 0.00387 0.00000 0.04549 0.04337 -2.07902 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06713 -0.00106 0.00000 -0.02327 -0.02237 -2.08949 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.12239 -0.00387 0.00000 -0.04549 -0.04337 2.07902 D31 1.71022 -0.02724 0.00000 -0.10109 -0.09961 1.61061 D32 -1.36558 -0.01285 0.00000 -0.00292 -0.00214 -1.36772 D33 -0.12665 -0.01098 0.00000 -0.07428 -0.07397 -0.20062 D34 3.08073 0.00340 0.00000 0.02389 0.02350 3.10423 D35 -2.66792 -0.02222 0.00000 -0.14064 -0.13962 -2.80754 D36 0.53946 -0.00783 0.00000 -0.04248 -0.04215 0.49731 D37 -1.73017 0.02615 0.00000 0.10945 0.10875 -1.62142 D38 2.80554 0.01513 0.00000 0.14462 0.14377 2.94932 D39 0.14213 0.01204 0.00000 0.07958 0.07952 0.22165 D40 1.34569 0.01180 0.00000 0.01146 0.01159 1.35728 D41 -0.40178 0.00078 0.00000 0.04662 0.04661 -0.35517 D42 -3.06520 -0.00231 0.00000 -0.01841 -0.01764 -3.08284 Item Value Threshold Converged? Maximum Force 0.031967 0.000450 NO RMS Force 0.012379 0.000300 NO Maximum Displacement 0.189087 0.001800 NO RMS Displacement 0.059599 0.001200 NO Predicted change in Energy=-2.662813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385884 0.664487 -2.402827 2 6 0 0.895893 1.243311 -1.242519 3 6 0 1.060431 0.697718 0.005981 4 6 0 -1.129746 -0.453415 -0.302498 5 6 0 -1.211532 0.135671 -1.539343 6 6 0 -0.756017 -0.461274 -2.704506 7 1 0 -1.510448 1.171121 -1.588635 8 1 0 -0.867070 -1.496054 -0.229881 9 1 0 -1.750290 -0.111975 0.506807 10 1 0 0.944637 1.304450 0.886378 11 1 0 1.747611 -0.121806 0.138388 12 1 0 0.229156 2.085438 -1.343618 13 1 0 1.385516 1.212582 -3.326594 14 1 0 2.095256 -0.141834 -2.334837 15 1 0 -0.999572 -0.040995 -3.662525 16 1 0 -0.502101 -1.506978 -2.700665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386161 0.000000 3 C 2.430921 1.372405 0.000000 4 C 3.462583 2.804592 2.493419 0.000000 5 C 2.787799 2.399210 2.804592 1.372405 0.000000 6 C 2.438461 2.787799 3.462583 2.430921 1.386161 7 H 3.050955 2.432177 3.062078 2.106703 1.078859 8 H 3.803345 3.411392 2.929765 1.077668 2.120347 9 H 4.347925 3.449526 2.967589 1.075468 2.130333 10 H 3.379811 2.130333 1.075468 2.967589 3.449526 11 H 2.684562 2.120347 1.077668 2.929765 3.411392 12 H 2.116376 1.078859 2.106703 3.062078 2.432177 13 H 1.074130 2.141037 3.387745 4.271679 3.331465 14 H 1.076097 2.133133 2.693536 3.824673 3.412428 15 H 2.788360 3.331465 4.271679 3.387745 2.141037 16 H 2.892829 3.412428 3.824673 2.693536 2.133133 6 7 8 9 10 6 C 0.000000 7 H 2.116376 0.000000 8 H 2.684562 3.061694 0.000000 9 H 3.379811 2.468752 1.799573 0.000000 10 H 4.347925 3.488683 3.517263 3.068056 0.000000 11 H 3.803345 3.907584 2.976698 3.517263 1.799573 12 H 3.050955 1.980463 3.907584 3.488683 2.468752 13 H 2.788360 3.377695 4.690467 5.126665 4.236974 14 H 2.892829 3.909190 3.878160 4.781638 3.713743 15 H 1.074130 2.455858 3.730657 4.236974 5.126665 16 H 1.076097 3.070112 2.497618 3.713743 4.781638 11 12 13 14 15 11 H 0.000000 12 H 3.061694 0.000000 13 H 3.730657 2.455858 0.000000 14 H 2.497618 3.070112 1.822569 0.000000 15 H 4.690467 3.377695 2.715318 3.369108 0.000000 16 H 3.878160 3.909190 3.369108 2.956977 1.822569 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753670 0.975756 1.219230 2 6 0 -0.400239 0.207933 1.199605 3 6 0 -0.400239 -1.163664 1.246710 4 6 0 -0.400239 -1.163664 -1.246710 5 6 0 -0.400239 0.207933 -1.199605 6 6 0 0.753670 0.975756 -1.219230 7 1 0 -1.333138 0.707731 -0.990231 8 1 0 0.511848 -1.684313 -1.488349 9 1 0 -1.287078 -1.699945 -1.534028 10 1 0 -1.287078 -1.699945 1.534028 11 1 0 0.511848 -1.684313 1.488349 12 1 0 -1.333138 0.707731 0.990231 13 1 0 0.697328 2.039437 1.357659 14 1 0 1.691889 0.516937 1.478489 15 1 0 0.697328 2.039437 -1.357659 16 1 0 1.691889 0.516937 -1.478489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574581 3.4866097 2.2757087 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4200860112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000000 0.000000 0.015664 Ang= 1.80 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.554318352 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016959782 0.002097461 0.010396980 2 6 0.047582488 0.010698554 -0.000377783 3 6 0.003515236 0.004245503 -0.005635045 4 6 -0.004127724 0.000228443 -0.006711529 5 6 -0.034437511 -0.032410302 -0.011930011 6 6 0.005250231 0.013770812 0.013525182 7 1 -0.009028175 -0.008436409 -0.001458274 8 1 0.005071529 0.002994987 -0.000897581 9 1 0.010900515 0.008982638 0.002732847 10 1 -0.013799475 -0.003999419 -0.000746059 11 1 -0.004988392 -0.002292403 -0.002314486 12 1 0.012062550 0.002648656 0.001512280 13 1 -0.004827117 -0.002501870 0.000238242 14 1 -0.004034539 -0.001146287 -0.000461291 15 1 0.004599011 0.002452404 0.001565879 16 1 0.003221153 0.002667229 0.000560648 ------------------------------------------------------------------- Cartesian Forces: Max 0.047582488 RMS 0.011700540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019414485 RMS 0.007937693 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22082 0.00647 0.01194 0.01816 0.01968 Eigenvalues --- 0.02230 0.03480 0.04491 0.05445 0.05718 Eigenvalues --- 0.05748 0.05936 0.06400 0.07291 0.07303 Eigenvalues --- 0.07643 0.07821 0.08100 0.08128 0.08304 Eigenvalues --- 0.08512 0.09967 0.12608 0.15770 0.15770 Eigenvalues --- 0.16196 0.17603 0.32366 0.36024 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.38870 0.39313 0.40670 Eigenvalues --- 0.41487 0.495511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R13 R1 R5 1 0.56332 -0.56054 0.18605 0.18605 -0.17794 R10 D17 D35 D20 D36 1 -0.17794 0.14757 -0.14757 0.13898 -0.13898 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06551 0.18605 0.00111 -0.22082 2 R2 -0.57247 -0.56054 0.00000 0.00647 3 R3 0.00408 -0.00111 -0.03409 0.01194 4 R4 0.00340 -0.00099 0.00000 0.01816 5 R5 -0.06662 -0.17794 0.00000 0.01968 6 R6 0.00003 0.01979 0.01250 0.02230 7 R7 0.57498 0.56332 0.00000 0.03480 8 R8 -0.00423 -0.00250 0.00000 0.04491 9 R9 -0.00350 0.00091 -0.01720 0.05445 10 R10 -0.06662 -0.17794 0.00222 0.05718 11 R11 -0.00350 0.00091 0.00000 0.05748 12 R12 -0.00423 -0.00250 0.00000 0.05936 13 R13 0.06551 0.18605 0.00043 0.06400 14 R14 0.00003 0.01979 0.00224 0.07291 15 R15 0.00408 -0.00111 0.00000 0.07303 16 R16 0.00340 -0.00099 0.00000 0.07643 17 A1 0.11190 0.10988 0.00832 0.07821 18 A2 -0.02398 -0.02035 0.00000 0.08100 19 A3 -0.02222 -0.02704 -0.00079 0.08128 20 A4 0.04071 -0.00188 -0.00346 0.08304 21 A5 0.00836 0.02305 -0.00500 0.08512 22 A6 -0.01903 -0.00609 0.00000 0.09967 23 A7 -0.00023 -0.04480 0.00000 0.12608 24 A8 -0.01290 0.02428 0.00914 0.15770 25 A9 0.01295 0.01899 0.00000 0.15770 26 A10 -0.10952 -0.10914 -0.02209 0.16196 27 A11 0.03662 0.03209 0.00000 0.17603 28 A12 0.02316 0.03042 0.02085 0.32366 29 A13 -0.04163 -0.02052 -0.00312 0.36024 30 A14 -0.01108 -0.00274 0.00000 0.36030 31 A15 0.02377 0.00682 0.00000 0.36030 32 A16 -0.10952 -0.10914 -0.00042 0.36030 33 A17 -0.01108 -0.00274 -0.00047 0.36056 34 A18 -0.04163 -0.02052 0.00000 0.36058 35 A19 0.02316 0.03042 0.00000 0.36058 36 A20 0.03662 0.03209 -0.00261 0.36062 37 A21 0.02377 0.00682 0.00000 0.36369 38 A22 -0.00023 -0.04480 -0.01446 0.38870 39 A23 0.01295 0.01899 0.00000 0.39313 40 A24 -0.01290 0.02428 -0.00634 0.40670 41 A25 0.11190 0.10988 0.00000 0.41487 42 A26 0.04071 -0.00188 -0.05040 0.49551 43 A27 0.00836 0.02305 0.000001000.00000 44 A28 -0.02398 -0.02035 0.000001000.00000 45 A29 -0.02222 -0.02704 0.000001000.00000 46 A30 -0.01903 -0.00609 0.000001000.00000 47 D1 0.05709 0.05584 0.000001000.00000 48 D2 0.05728 0.06485 0.000001000.00000 49 D3 0.16892 0.11725 0.000001000.00000 50 D4 0.16912 0.12627 0.000001000.00000 51 D5 -0.01481 -0.03119 0.000001000.00000 52 D6 -0.01461 -0.02218 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00581 -0.00500 0.000001000.00000 55 D9 -0.00925 -0.00557 0.000001000.00000 56 D10 0.00581 0.00500 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00344 -0.00058 0.000001000.00000 59 D13 0.00925 0.00557 0.000001000.00000 60 D14 0.00344 0.00058 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06158 0.06212 0.000001000.00000 63 D17 0.17131 0.14757 0.000001000.00000 64 D18 -0.01137 -0.00025 0.000001000.00000 65 D19 0.05913 0.05353 0.000001000.00000 66 D20 0.16886 0.13898 0.000001000.00000 67 D21 -0.01381 -0.00884 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00403 0.00432 0.000001000.00000 70 D24 0.00023 0.00215 0.000001000.00000 71 D25 -0.00023 -0.00215 0.000001000.00000 72 D26 -0.00426 0.00216 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00403 -0.00432 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00426 -0.00216 0.000001000.00000 77 D31 -0.06158 -0.06212 0.000001000.00000 78 D32 -0.05913 -0.05353 0.000001000.00000 79 D33 0.01137 0.00025 0.000001000.00000 80 D34 0.01381 0.00884 0.000001000.00000 81 D35 -0.17131 -0.14757 0.000001000.00000 82 D36 -0.16886 -0.13898 0.000001000.00000 83 D37 -0.05709 -0.05584 0.000001000.00000 84 D38 -0.16892 -0.11725 0.000001000.00000 85 D39 0.01481 0.03119 0.000001000.00000 86 D40 -0.05728 -0.06485 0.000001000.00000 87 D41 -0.16912 -0.12627 0.000001000.00000 88 D42 0.01461 0.02218 0.000001000.00000 RFO step: Lambda0=5.556546472D-06 Lambda=-3.89660531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.07440783 RMS(Int)= 0.00356651 Iteration 2 RMS(Cart)= 0.00432074 RMS(Int)= 0.00130743 Iteration 3 RMS(Cart)= 0.00002075 RMS(Int)= 0.00130732 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130732 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60909 R2 4.60802 0.00940 0.00000 -0.09863 -0.09847 4.50955 R3 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 R4 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R5 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59874 R6 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R7 4.71188 0.01172 0.00000 -0.15277 -0.15293 4.55895 R8 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R10 2.59347 -0.00933 0.00000 0.00528 0.00527 2.59874 R11 2.03650 -0.00172 0.00000 -0.00484 -0.00484 2.03166 R12 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R13 2.61946 -0.01713 0.00000 -0.01039 -0.01038 2.60909 R14 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03288 R15 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 R16 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 A1 1.55664 0.01072 0.00000 0.06141 0.06353 1.62016 A2 2.10214 -0.00063 0.00000 0.00906 0.00905 2.11119 A3 2.08636 -0.00079 0.00000 -0.00171 -0.00073 2.08563 A4 1.70003 0.00232 0.00000 -0.02482 -0.02641 1.67362 A5 1.81411 -0.01481 0.00000 -0.07348 -0.07431 1.73980 A6 2.02296 0.00199 0.00000 0.00710 0.00524 2.02820 A7 2.15689 0.00591 0.00000 -0.02625 -0.02726 2.12963 A8 2.05552 -0.00391 0.00000 0.00632 0.00509 2.06061 A9 2.05969 -0.00332 0.00000 0.00757 0.00628 2.06597 A10 1.53647 0.01035 0.00000 0.07262 0.07438 1.61085 A11 2.10311 -0.00055 0.00000 0.01234 0.01333 2.11643 A12 2.08350 -0.00124 0.00000 -0.00084 0.00042 2.08392 A13 1.84124 -0.00221 0.00000 -0.06639 -0.06830 1.77294 A14 1.79694 -0.01525 0.00000 -0.07870 -0.07970 1.71724 A15 1.97915 0.00499 0.00000 0.02380 0.01914 1.99829 A16 1.53647 0.01035 0.00000 0.07262 0.07438 1.61085 A17 1.79694 -0.01525 0.00000 -0.07870 -0.07970 1.71724 A18 1.84124 -0.00221 0.00000 -0.06639 -0.06830 1.77294 A19 2.08350 -0.00124 0.00000 -0.00084 0.00042 2.08392 A20 2.10311 -0.00055 0.00000 0.01234 0.01333 2.11643 A21 1.97915 0.00499 0.00000 0.02380 0.01914 1.99829 A22 2.15689 0.00591 0.00000 -0.02625 -0.02726 2.12963 A23 2.05969 -0.00332 0.00000 0.00757 0.00628 2.06597 A24 2.05552 -0.00391 0.00000 0.00632 0.00509 2.06061 A25 1.55664 0.01072 0.00000 0.06141 0.06353 1.62016 A26 1.70003 0.00232 0.00000 -0.02482 -0.02641 1.67362 A27 1.81411 -0.01481 0.00000 -0.07348 -0.07431 1.73980 A28 2.10214 -0.00063 0.00000 0.00906 0.00905 2.11119 A29 2.08636 -0.00079 0.00000 -0.00171 -0.00073 2.08563 A30 2.02296 0.00199 0.00000 0.00710 0.00524 2.02820 D1 1.62142 -0.01929 0.00000 -0.12936 -0.12888 1.49254 D2 -1.35728 -0.00930 0.00000 -0.04010 -0.04014 -1.39742 D3 -2.94932 -0.01030 0.00000 -0.12124 -0.12048 -3.06980 D4 0.35517 -0.00031 0.00000 -0.03198 -0.03175 0.32343 D5 -0.22165 -0.00828 0.00000 -0.07989 -0.07989 -0.30155 D6 3.08284 0.00170 0.00000 0.00937 0.00884 3.09168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10501 0.00103 0.00000 0.01641 0.01608 2.12108 D9 -2.09963 -0.00026 0.00000 -0.00592 -0.00467 -2.10429 D10 -2.10501 -0.00103 0.00000 -0.01641 -0.01608 -2.12108 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07855 -0.00129 0.00000 -0.02233 -0.02074 2.05781 D13 2.09963 0.00026 0.00000 0.00592 0.00467 2.10429 D14 -2.07855 0.00129 0.00000 0.02233 0.02074 -2.05781 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.61061 0.01941 0.00000 0.12375 0.12322 -1.48740 D17 2.80754 0.01582 0.00000 0.15568 0.15507 2.96260 D18 0.20062 0.00763 0.00000 0.07447 0.07415 0.27477 D19 1.36772 0.00936 0.00000 0.03417 0.03410 1.40182 D20 -0.49731 0.00577 0.00000 0.06610 0.06595 -0.43136 D21 -3.10423 -0.00242 0.00000 -0.01511 -0.01497 -3.11919 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08949 -0.00014 0.00000 0.00973 0.00782 2.09731 D24 -2.11467 -0.00228 0.00000 -0.02645 -0.02465 -2.13932 D25 2.11467 0.00228 0.00000 0.02645 0.02465 2.13932 D26 -2.07902 0.00214 0.00000 0.03618 0.03246 -2.04656 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08949 0.00014 0.00000 -0.00973 -0.00782 -2.09731 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07902 -0.00214 0.00000 -0.03618 -0.03246 2.04656 D31 1.61061 -0.01941 0.00000 -0.12375 -0.12322 1.48740 D32 -1.36772 -0.00936 0.00000 -0.03417 -0.03410 -1.40182 D33 -0.20062 -0.00763 0.00000 -0.07447 -0.07415 -0.27477 D34 3.10423 0.00242 0.00000 0.01511 0.01497 3.11919 D35 -2.80754 -0.01582 0.00000 -0.15568 -0.15507 -2.96260 D36 0.49731 -0.00577 0.00000 -0.06610 -0.06595 0.43136 D37 -1.62142 0.01929 0.00000 0.12936 0.12888 -1.49254 D38 2.94932 0.01030 0.00000 0.12124 0.12048 3.06980 D39 0.22165 0.00828 0.00000 0.07989 0.07989 0.30155 D40 1.35728 0.00930 0.00000 0.04010 0.04014 1.39742 D41 -0.35517 0.00031 0.00000 0.03198 0.03175 -0.32343 D42 -3.08284 -0.00170 0.00000 -0.00937 -0.00884 -3.09168 Item Value Threshold Converged? Maximum Force 0.019414 0.000450 NO RMS Force 0.007938 0.000300 NO Maximum Displacement 0.241560 0.001800 NO RMS Displacement 0.075026 0.001200 NO Predicted change in Energy=-2.317078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358517 0.658688 -2.397473 2 6 0 0.942126 1.288771 -1.241678 3 6 0 1.024800 0.682214 -0.010249 4 6 0 -1.094293 -0.431559 -0.308715 5 6 0 -1.273694 0.124159 -1.553768 6 6 0 -0.737614 -0.443016 -2.692705 7 1 0 -1.638276 1.134400 -1.614944 8 1 0 -0.750457 -1.447046 -0.228570 9 1 0 -1.645003 -0.079282 0.543587 10 1 0 0.852945 1.233614 0.895414 11 1 0 1.644244 -0.188416 0.108716 12 1 0 0.334081 2.171050 -1.337144 13 1 0 1.347406 1.171071 -3.340315 14 1 0 2.004251 -0.196690 -2.330161 15 1 0 -0.942225 -0.032335 -3.662801 16 1 0 -0.409200 -1.465175 -2.670087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380669 0.000000 3 C 2.410551 1.375196 0.000000 4 C 3.401150 2.824351 2.412494 0.000000 5 C 2.815332 2.522614 2.824351 1.375196 0.000000 6 C 2.386352 2.815332 3.401150 2.410551 1.380669 7 H 3.133595 2.611826 3.141893 2.110540 1.075755 8 H 3.685923 3.372821 2.780818 1.075109 2.120993 9 H 4.267969 3.428116 2.830983 1.074151 2.139663 10 H 3.380717 2.139663 1.074151 2.830983 3.428116 11 H 2.660865 2.120993 1.075109 2.780818 3.372821 12 H 2.112109 1.075755 2.110540 3.141893 2.611826 13 H 1.073132 2.140650 3.381183 4.209621 3.340350 14 H 1.073860 2.125911 2.667169 3.707071 3.383881 15 H 2.715140 3.340350 4.209621 3.381183 2.140650 16 H 2.776677 3.383881 3.707071 2.667169 2.125911 6 7 8 9 10 6 C 0.000000 7 H 2.112109 0.000000 8 H 2.660865 3.061718 0.000000 9 H 3.380717 2.476353 1.807544 0.000000 10 H 4.267969 3.538067 3.319664 2.843804 0.000000 11 H 3.685923 3.936468 2.726262 3.319664 1.807544 12 H 3.133595 2.245441 3.936468 3.538067 2.476353 13 H 2.715140 3.448557 4.575863 5.059900 4.264951 14 H 2.776677 3.943518 3.683543 4.646425 3.711551 15 H 1.073132 2.457535 3.719157 4.264951 5.059900 16 H 1.073860 3.062963 2.465318 3.711551 4.646425 11 12 13 14 15 11 H 0.000000 12 H 3.061718 0.000000 13 H 3.719157 2.457535 0.000000 14 H 2.465318 3.062963 1.822807 0.000000 15 H 4.575863 3.448557 2.606644 3.238003 0.000000 16 H 3.683543 3.943518 3.238003 2.747607 1.822807 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759579 0.957536 1.193176 2 6 0 -0.406989 0.222196 1.261307 3 6 0 -0.406989 -1.151897 1.206247 4 6 0 -0.406989 -1.151897 -1.206247 5 6 0 -0.406989 0.222196 -1.261307 6 6 0 0.759579 0.957536 -1.193176 7 1 0 -1.340048 0.739346 -1.122721 8 1 0 0.512561 -1.686382 -1.363131 9 1 0 -1.293743 -1.718431 -1.421902 10 1 0 -1.293743 -1.718431 1.421902 11 1 0 0.512561 -1.686382 1.363131 12 1 0 -1.340048 0.739346 1.122721 13 1 0 0.746614 2.024921 1.303322 14 1 0 1.701012 0.473540 1.373804 15 1 0 0.746614 2.024921 -1.303322 16 1 0 1.701012 0.473540 -1.373804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4800039 3.5218642 2.3073547 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0653683270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005819 Ang= 0.67 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.577180676 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016287949 0.002304167 0.004444009 2 6 0.031058454 -0.001213929 0.000391123 3 6 -0.006204563 0.001798590 -0.002709833 4 6 0.002499998 0.006373616 -0.001483826 5 6 -0.015968680 -0.025930900 -0.006232484 6 6 0.006011533 0.014024542 0.007584813 7 1 -0.006828566 -0.004270468 -0.000707250 8 1 0.002544339 0.001144435 -0.000563842 9 1 0.005784930 0.005634418 0.000234406 10 1 -0.007762570 -0.001486007 -0.001673712 11 1 -0.002187502 -0.001342571 -0.001230306 12 1 0.007325928 0.003168986 0.001286361 13 1 -0.001595879 -0.000636681 0.000622133 14 1 -0.001930505 -0.001323038 -0.000789573 15 1 0.001247902 0.000857981 0.001022670 16 1 0.002293130 0.000896860 -0.000194689 ------------------------------------------------------------------- Cartesian Forces: Max 0.031058454 RMS 0.007783153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012862184 RMS 0.004968956 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22033 0.00625 0.01547 0.01747 0.02011 Eigenvalues --- 0.02402 0.03706 0.04721 0.05577 0.05842 Eigenvalues --- 0.05902 0.06159 0.06728 0.07185 0.07423 Eigenvalues --- 0.07686 0.07826 0.07856 0.07934 0.08552 Eigenvalues --- 0.08923 0.09471 0.13340 0.15460 0.15481 Eigenvalues --- 0.16093 0.17845 0.32195 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.38839 0.39343 0.40701 Eigenvalues --- 0.41439 0.492191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R13 R1 R5 1 0.56911 -0.56104 0.18572 0.18572 -0.17778 R10 D17 D35 D20 D36 1 -0.17778 0.14421 -0.14421 0.13836 -0.13836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 0.18572 -0.00116 -0.22033 2 R2 -0.57369 -0.56104 0.00000 0.00625 3 R3 0.00405 -0.00111 -0.02443 0.01547 4 R4 0.00335 -0.00097 0.00000 0.01747 5 R5 -0.06659 -0.17778 0.00000 0.02011 6 R6 -0.00002 0.01979 0.01463 0.02402 7 R7 0.57406 0.56911 0.00000 0.03706 8 R8 -0.00426 -0.00246 0.00000 0.04721 9 R9 -0.00355 0.00095 0.00534 0.05577 10 R10 -0.06659 -0.17778 0.00000 0.05842 11 R11 -0.00355 0.00095 -0.01212 0.05902 12 R12 -0.00426 -0.00246 0.00000 0.06159 13 R13 0.06530 0.18572 0.00067 0.06728 14 R14 -0.00002 0.01979 0.00170 0.07185 15 R15 0.00405 -0.00111 0.00000 0.07423 16 R16 0.00335 -0.00097 0.00000 0.07686 17 A1 0.11121 0.10750 0.00239 0.07826 18 A2 -0.02438 -0.02017 0.00000 0.07856 19 A3 -0.01838 -0.02363 -0.00112 0.07934 20 A4 0.03972 -0.00180 -0.00236 0.08552 21 A5 0.00834 0.02480 -0.00078 0.08923 22 A6 -0.01570 -0.00426 0.00000 0.09471 23 A7 -0.00059 -0.04337 0.00000 0.13340 24 A8 -0.01276 0.02289 0.00000 0.15460 25 A9 0.01283 0.01842 0.00346 0.15481 26 A10 -0.10713 -0.10347 -0.01177 0.16093 27 A11 0.03378 0.02803 0.00000 0.17845 28 A12 0.01860 0.02569 0.01406 0.32195 29 A13 -0.04111 -0.02181 -0.00052 0.36028 30 A14 -0.01296 -0.00308 0.00000 0.36030 31 A15 0.01873 0.00360 0.00000 0.36030 32 A16 -0.10713 -0.10347 -0.00015 0.36031 33 A17 -0.01296 -0.00308 -0.00058 0.36056 34 A18 -0.04111 -0.02181 0.00000 0.36058 35 A19 0.01860 0.02569 0.00000 0.36058 36 A20 0.03378 0.02803 -0.00145 0.36061 37 A21 0.01873 0.00360 0.00000 0.36369 38 A22 -0.00059 -0.04337 -0.00690 0.38839 39 A23 0.01283 0.01842 0.00000 0.39343 40 A24 -0.01276 0.02289 -0.00308 0.40701 41 A25 0.11121 0.10750 0.00000 0.41439 42 A26 0.03972 -0.00180 -0.02757 0.49219 43 A27 0.00834 0.02480 0.000001000.00000 44 A28 -0.02438 -0.02017 0.000001000.00000 45 A29 -0.01838 -0.02363 0.000001000.00000 46 A30 -0.01570 -0.00426 0.000001000.00000 47 D1 0.05667 0.05889 0.000001000.00000 48 D2 0.05725 0.06531 0.000001000.00000 49 D3 0.16820 0.11996 0.000001000.00000 50 D4 0.16878 0.12638 0.000001000.00000 51 D5 -0.01550 -0.02928 0.000001000.00000 52 D6 -0.01492 -0.02286 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00304 -0.00438 0.000001000.00000 55 D9 -0.00773 -0.00410 0.000001000.00000 56 D10 0.00304 0.00438 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00469 0.00027 0.000001000.00000 59 D13 0.00773 0.00410 0.000001000.00000 60 D14 0.00469 -0.00027 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06393 0.05789 0.000001000.00000 63 D17 0.17434 0.14421 0.000001000.00000 64 D18 -0.01061 -0.00201 0.000001000.00000 65 D19 0.05980 0.05203 0.000001000.00000 66 D20 0.17021 0.13836 0.000001000.00000 67 D21 -0.01473 -0.00786 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00352 0.00572 0.000001000.00000 70 D24 0.00113 0.00266 0.000001000.00000 71 D25 -0.00113 -0.00266 0.000001000.00000 72 D26 -0.00465 0.00307 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00352 -0.00572 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00465 -0.00307 0.000001000.00000 77 D31 -0.06393 -0.05789 0.000001000.00000 78 D32 -0.05980 -0.05203 0.000001000.00000 79 D33 0.01061 0.00201 0.000001000.00000 80 D34 0.01473 0.00786 0.000001000.00000 81 D35 -0.17434 -0.14421 0.000001000.00000 82 D36 -0.17021 -0.13836 0.000001000.00000 83 D37 -0.05667 -0.05889 0.000001000.00000 84 D38 -0.16820 -0.11996 0.000001000.00000 85 D39 0.01550 0.02928 0.000001000.00000 86 D40 -0.05725 -0.06531 0.000001000.00000 87 D41 -0.16878 -0.12638 0.000001000.00000 88 D42 0.01492 0.02286 0.000001000.00000 RFO step: Lambda0=6.150996585D-06 Lambda=-2.45818436D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06687318 RMS(Int)= 0.00227542 Iteration 2 RMS(Cart)= 0.00329236 RMS(Int)= 0.00062813 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00062811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062811 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60909 -0.00961 0.00000 -0.00589 -0.00588 2.60321 R2 4.50955 0.00205 0.00000 -0.14238 -0.14229 4.36726 R3 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R4 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 R5 2.59874 -0.00552 0.00000 -0.00134 -0.00135 2.59739 R6 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R7 4.55895 0.00070 0.00000 -0.17738 -0.17747 4.38149 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R10 2.59874 -0.00552 0.00000 -0.00134 -0.00135 2.59739 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60909 -0.00961 0.00000 -0.00589 -0.00588 2.60321 R14 2.03288 -0.00166 0.00000 0.00078 0.00078 2.03366 R15 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R16 2.02930 -0.00016 0.00000 0.00002 0.00002 2.02932 A1 1.62016 0.00669 0.00000 0.05788 0.05787 1.67803 A2 2.11119 -0.00082 0.00000 -0.00002 -0.00074 2.11045 A3 2.08563 0.00016 0.00000 0.00100 0.00213 2.08776 A4 1.67362 0.00283 0.00000 0.00544 0.00516 1.67878 A5 1.73980 -0.00994 0.00000 -0.06889 -0.06896 1.67084 A6 2.02820 0.00070 0.00000 0.00022 -0.00021 2.02799 A7 2.12963 0.00511 0.00000 -0.00736 -0.00790 2.12172 A8 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A9 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A10 1.61085 0.00688 0.00000 0.06474 0.06468 1.67552 A11 2.11643 -0.00096 0.00000 -0.00136 -0.00086 2.11557 A12 2.08392 -0.00029 0.00000 0.00033 0.00154 2.08546 A13 1.77294 -0.00063 0.00000 -0.03664 -0.03686 1.73607 A14 1.71724 -0.00987 0.00000 -0.06701 -0.06723 1.65001 A15 1.99829 0.00257 0.00000 0.01609 0.01393 2.01221 A16 1.61085 0.00688 0.00000 0.06474 0.06468 1.67552 A17 1.71724 -0.00987 0.00000 -0.06701 -0.06723 1.65001 A18 1.77294 -0.00063 0.00000 -0.03664 -0.03686 1.73607 A19 2.08392 -0.00029 0.00000 0.00033 0.00154 2.08546 A20 2.11643 -0.00096 0.00000 -0.00136 -0.00086 2.11557 A21 1.99829 0.00257 0.00000 0.01609 0.01393 2.01221 A22 2.12963 0.00511 0.00000 -0.00736 -0.00790 2.12172 A23 2.06597 -0.00320 0.00000 -0.00431 -0.00480 2.06117 A24 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A25 1.62016 0.00669 0.00000 0.05788 0.05787 1.67803 A26 1.67362 0.00283 0.00000 0.00544 0.00516 1.67878 A27 1.73980 -0.00994 0.00000 -0.06889 -0.06896 1.67084 A28 2.11119 -0.00082 0.00000 -0.00002 -0.00074 2.11045 A29 2.08563 0.00016 0.00000 0.00100 0.00213 2.08776 A30 2.02820 0.00070 0.00000 0.00022 -0.00021 2.02799 D1 1.49254 -0.01286 0.00000 -0.11242 -0.11243 1.38011 D2 -1.39742 -0.00686 0.00000 -0.05363 -0.05360 -1.45102 D3 -3.06980 -0.00554 0.00000 -0.07048 -0.07047 -3.14027 D4 0.32343 0.00046 0.00000 -0.01169 -0.01164 0.31179 D5 -0.30155 -0.00529 0.00000 -0.06672 -0.06683 -0.36838 D6 3.09168 0.00071 0.00000 -0.00793 -0.00800 3.08368 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.12108 0.00052 0.00000 0.00940 0.01009 2.13118 D9 -2.10429 -0.00011 0.00000 -0.00329 -0.00216 -2.10645 D10 -2.12108 -0.00052 0.00000 -0.00940 -0.01009 -2.13118 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05781 -0.00063 0.00000 -0.01269 -0.01225 2.04556 D13 2.10429 0.00011 0.00000 0.00329 0.00216 2.10645 D14 -2.05781 0.00063 0.00000 0.01269 0.01225 -2.04556 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.48740 0.01272 0.00000 0.10864 0.10867 -1.37873 D17 2.96260 0.00928 0.00000 0.11103 0.11101 3.07361 D18 0.27477 0.00526 0.00000 0.06878 0.06872 0.34349 D19 1.40182 0.00672 0.00000 0.05012 0.05021 1.45203 D20 -0.43136 0.00327 0.00000 0.05251 0.05255 -0.37881 D21 -3.11919 -0.00074 0.00000 0.01026 0.01026 -3.10893 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09731 -0.00026 0.00000 0.00403 0.00270 2.10001 D24 -2.13932 -0.00074 0.00000 -0.00946 -0.00884 -2.14815 D25 2.13932 0.00074 0.00000 0.00946 0.00884 2.14815 D26 -2.04656 0.00048 0.00000 0.01349 0.01154 -2.03502 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09731 0.00026 0.00000 -0.00403 -0.00270 -2.10001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04656 -0.00048 0.00000 -0.01349 -0.01154 2.03502 D31 1.48740 -0.01272 0.00000 -0.10864 -0.10867 1.37873 D32 -1.40182 -0.00672 0.00000 -0.05012 -0.05021 -1.45203 D33 -0.27477 -0.00526 0.00000 -0.06878 -0.06872 -0.34349 D34 3.11919 0.00074 0.00000 -0.01026 -0.01026 3.10893 D35 -2.96260 -0.00928 0.00000 -0.11103 -0.11101 -3.07361 D36 0.43136 -0.00327 0.00000 -0.05251 -0.05255 0.37881 D37 -1.49254 0.01286 0.00000 0.11242 0.11243 -1.38011 D38 3.06980 0.00554 0.00000 0.07048 0.07047 3.14027 D39 0.30155 0.00529 0.00000 0.06672 0.06683 0.36838 D40 1.39742 0.00686 0.00000 0.05363 0.05360 1.45102 D41 -0.32343 -0.00046 0.00000 0.01169 0.01164 -0.31179 D42 -3.09168 -0.00071 0.00000 0.00793 0.00800 -3.08368 Item Value Threshold Converged? Maximum Force 0.012862 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.203903 0.001800 NO RMS Displacement 0.066913 0.001200 NO Predicted change in Energy=-1.332648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322506 0.646050 -2.398956 2 6 0 0.981168 1.303643 -1.237610 3 6 0 0.982696 0.663567 -0.021263 4 6 0 -1.053908 -0.406850 -0.308112 5 6 0 -1.307845 0.100562 -1.560010 6 6 0 -0.707483 -0.420892 -2.684873 7 1 0 -1.746176 1.080907 -1.630207 8 1 0 -0.644673 -1.395619 -0.211181 9 1 0 -1.570574 -0.037869 0.556622 10 1 0 0.776101 1.195519 0.887143 11 1 0 1.541303 -0.246693 0.096706 12 1 0 0.439386 2.229616 -1.322378 13 1 0 1.318954 1.155913 -3.342272 14 1 0 1.909308 -0.251849 -2.347631 15 1 0 -0.914053 -0.017732 -3.656783 16 1 0 -0.309102 -1.417822 -2.660087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377558 0.000000 3 C 2.401916 1.374482 0.000000 4 C 3.335802 2.816255 2.318583 0.000000 5 C 2.814273 2.605941 2.816255 1.374482 0.000000 6 C 2.311054 2.814273 3.335802 2.401916 1.377558 7 H 3.193257 2.764445 3.195249 2.107272 1.076169 8 H 3.581140 3.314051 2.631472 1.074491 2.120776 9 H 4.192028 3.395631 2.710194 1.072779 2.137362 10 H 3.376229 2.137362 1.072779 2.710194 3.395631 11 H 2.659547 2.120776 1.074491 2.631472 3.314051 12 H 2.108697 1.076169 2.107272 3.195249 2.764445 13 H 1.072296 2.136709 3.374104 4.156781 3.345190 14 H 1.073868 2.124417 2.666193 3.600599 3.330857 15 H 2.650459 3.345190 4.156781 3.374104 2.136709 16 H 2.643842 3.330857 3.600599 2.666193 2.124417 6 7 8 9 10 6 C 0.000000 7 H 2.108697 0.000000 8 H 2.659547 3.059432 0.000000 9 H 3.376229 2.462664 1.813918 0.000000 10 H 4.192028 3.565398 3.152603 2.671586 0.000000 11 H 3.581140 3.943637 2.488637 3.152603 1.813918 12 H 3.193257 2.488167 3.943637 3.565398 2.462664 13 H 2.650459 3.511668 4.491089 4.997585 4.264295 14 H 2.643842 3.956451 3.520717 4.537626 3.720591 15 H 1.072296 2.450806 3.720660 4.264295 4.997585 16 H 1.073868 3.060961 2.471890 3.720591 4.537626 11 12 13 14 15 11 H 0.000000 12 H 3.059432 0.000000 13 H 3.720660 2.450806 0.000000 14 H 2.471890 3.060961 1.821983 0.000000 15 H 4.491089 3.511668 2.542179 3.120906 0.000000 16 H 3.520717 3.956451 3.120906 2.525562 1.821983 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197759 1.201160 1.155527 2 6 0 -0.457940 -0.001330 1.302970 3 6 0 0.197759 -1.200753 1.159292 4 6 0 0.197759 -1.200753 -1.159292 5 6 0 -0.457940 -0.001330 -1.302970 6 6 0 0.197759 1.201160 -1.155527 7 1 0 -1.532496 -0.000911 -1.244083 8 1 0 1.268433 -1.231732 -1.244319 9 1 0 -0.303176 -2.132830 -1.335793 10 1 0 -0.303176 -2.132830 1.335793 11 1 0 1.268433 -1.231732 1.244319 12 1 0 -1.532496 -0.000911 1.244083 13 1 0 -0.323779 2.130924 1.271090 14 1 0 1.265548 1.240087 1.262781 15 1 0 -0.323779 2.130924 -1.271090 16 1 0 1.265548 1.240087 -1.262781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036606 3.6134743 2.3498969 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3398525880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968336 0.000000 0.000000 -0.249651 Ang= -28.91 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.590477970 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013925452 0.000466802 0.000721313 2 6 0.019658056 -0.002443163 0.000191173 3 6 -0.009274799 -0.000957326 -0.000649343 4 6 0.005954818 0.007047202 0.001495695 5 6 -0.008736566 -0.017367080 -0.003808109 6 6 0.007027713 0.011479567 0.003672493 7 1 -0.005245390 -0.003551323 -0.000633829 8 1 0.000050050 0.000175563 -0.000159946 9 1 0.002031279 0.002678300 -0.000040011 10 1 -0.003266735 -0.000106280 -0.000786218 11 1 -0.000134809 0.000078403 -0.000185982 12 1 0.005866870 0.002289165 0.000931294 13 1 0.000455512 0.000298175 0.000234218 14 1 -0.000490363 -0.000210085 -0.000613036 15 1 -0.000540132 -0.000225125 0.000093985 16 1 0.000569948 0.000347204 -0.000463695 ------------------------------------------------------------------- Cartesian Forces: Max 0.019658056 RMS 0.005505151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008655871 RMS 0.003134945 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21998 0.00614 0.01540 0.01658 0.02040 Eigenvalues --- 0.02437 0.03865 0.04977 0.05438 0.05852 Eigenvalues --- 0.06219 0.06235 0.06745 0.07026 0.07235 Eigenvalues --- 0.07853 0.07915 0.07928 0.07946 0.08853 Eigenvalues --- 0.09027 0.09199 0.14106 0.15221 0.15232 Eigenvalues --- 0.16056 0.18237 0.32007 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.38801 0.39319 0.40694 Eigenvalues --- 0.41427 0.491101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R13 R1 R5 1 0.57578 -0.56209 0.18523 0.18523 -0.17735 R10 D17 D35 D36 D20 1 -0.17735 0.14035 -0.14035 -0.13643 0.13643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06524 0.18523 -0.00145 -0.21998 2 R2 -0.57593 -0.56209 0.00000 0.00614 3 R3 0.00407 -0.00110 -0.01806 0.01540 4 R4 0.00338 -0.00098 0.00000 0.01658 5 R5 -0.06624 -0.17735 0.00000 0.02040 6 R6 -0.00001 0.01979 0.00970 0.02437 7 R7 0.57389 0.57578 0.00000 0.03865 8 R8 -0.00426 -0.00243 0.00000 0.04977 9 R9 -0.00354 0.00096 0.00178 0.05438 10 R10 -0.06624 -0.17735 0.00000 0.05852 11 R11 -0.00354 0.00096 -0.00741 0.06219 12 R12 -0.00426 -0.00243 0.00000 0.06235 13 R13 0.06524 0.18523 0.00111 0.06745 14 R14 -0.00001 0.01979 -0.00086 0.07026 15 R15 0.00407 -0.00110 0.00000 0.07235 16 R16 0.00338 -0.00098 0.00000 0.07853 17 A1 0.11043 0.10592 -0.00033 0.07915 18 A2 -0.02798 -0.02228 0.00000 0.07928 19 A3 -0.01587 -0.02154 -0.00004 0.07946 20 A4 0.04099 -0.00073 0.00120 0.08853 21 A5 0.00789 0.02519 0.00000 0.09027 22 A6 -0.01410 -0.00369 -0.00057 0.09199 23 A7 -0.00057 -0.04166 0.00000 0.14106 24 A8 -0.01225 0.02201 0.00000 0.15221 25 A9 0.01223 0.01742 0.00186 0.15232 26 A10 -0.10653 -0.09926 -0.00708 0.16056 27 A11 0.03356 0.02659 0.00000 0.18237 28 A12 0.01566 0.02287 0.01009 0.32007 29 A13 -0.04198 -0.02458 -0.00015 0.36028 30 A14 -0.01247 -0.00252 0.00000 0.36030 31 A15 0.01553 0.00179 0.00000 0.36030 32 A16 -0.10653 -0.09926 -0.00014 0.36031 33 A17 -0.01247 -0.00252 0.00006 0.36056 34 A18 -0.04198 -0.02458 0.00000 0.36058 35 A19 0.01566 0.02287 0.00000 0.36058 36 A20 0.03356 0.02659 -0.00017 0.36063 37 A21 0.01553 0.00179 0.00000 0.36369 38 A22 -0.00057 -0.04166 -0.00613 0.38801 39 A23 0.01223 0.01742 0.00000 0.39319 40 A24 -0.01225 0.02201 -0.00069 0.40694 41 A25 0.11043 0.10592 0.00000 0.41427 42 A26 0.04099 -0.00073 -0.01368 0.49110 43 A27 0.00789 0.02519 0.000001000.00000 44 A28 -0.02798 -0.02228 0.000001000.00000 45 A29 -0.01587 -0.02154 0.000001000.00000 46 A30 -0.01410 -0.00369 0.000001000.00000 47 D1 0.05610 0.05971 0.000001000.00000 48 D2 0.05618 0.06439 0.000001000.00000 49 D3 0.16814 0.12065 0.000001000.00000 50 D4 0.16822 0.12534 0.000001000.00000 51 D5 -0.01569 -0.02843 0.000001000.00000 52 D6 -0.01562 -0.02375 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00092 -0.00226 0.000001000.00000 55 D9 -0.00519 -0.00177 0.000001000.00000 56 D10 -0.00092 0.00226 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00610 0.00049 0.000001000.00000 59 D13 0.00519 0.00177 0.000001000.00000 60 D14 0.00610 -0.00049 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06302 0.05301 0.000001000.00000 63 D17 0.17411 0.14035 0.000001000.00000 64 D18 -0.01114 -0.00390 0.000001000.00000 65 D19 0.05876 0.04910 0.000001000.00000 66 D20 0.16985 0.13643 0.000001000.00000 67 D21 -0.01540 -0.00781 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00252 0.00760 0.000001000.00000 70 D24 0.00340 0.00464 0.000001000.00000 71 D25 -0.00340 -0.00464 0.000001000.00000 72 D26 -0.00592 0.00296 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00252 -0.00760 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00592 -0.00296 0.000001000.00000 77 D31 -0.06302 -0.05301 0.000001000.00000 78 D32 -0.05876 -0.04910 0.000001000.00000 79 D33 0.01114 0.00390 0.000001000.00000 80 D34 0.01540 0.00781 0.000001000.00000 81 D35 -0.17411 -0.14035 0.000001000.00000 82 D36 -0.16985 -0.13643 0.000001000.00000 83 D37 -0.05610 -0.05971 0.000001000.00000 84 D38 -0.16814 -0.12065 0.000001000.00000 85 D39 0.01569 0.02843 0.000001000.00000 86 D40 -0.05618 -0.06439 0.000001000.00000 87 D41 -0.16822 -0.12534 0.000001000.00000 88 D42 0.01562 0.02375 0.000001000.00000 RFO step: Lambda0=9.597855764D-06 Lambda=-1.49956122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06255923 RMS(Int)= 0.00213617 Iteration 2 RMS(Cart)= 0.00316523 RMS(Int)= 0.00049868 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00049866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049866 ClnCor: largest displacement from symmetrization is 6.38D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60321 -0.00401 0.00000 0.00111 0.00113 2.60433 R2 4.36726 0.00002 0.00000 -0.16240 -0.16232 4.20494 R3 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R4 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R5 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60249 R6 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03509 R7 4.38149 -0.00128 0.00000 -0.18466 -0.18474 4.19675 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59739 -0.00112 0.00000 0.00511 0.00509 2.60249 R11 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60321 -0.00401 0.00000 0.00111 0.00113 2.60433 R14 2.03366 -0.00106 0.00000 0.00142 0.00142 2.03509 R15 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R16 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 A1 1.67803 0.00416 0.00000 0.05745 0.05675 1.73478 A2 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A3 2.08776 0.00016 0.00000 -0.00171 -0.00078 2.08698 A4 1.67878 0.00303 0.00000 0.02608 0.02604 1.70482 A5 1.67084 -0.00617 0.00000 -0.05911 -0.05883 1.61201 A6 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02268 A7 2.12172 0.00362 0.00000 -0.00403 -0.00452 2.11720 A8 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A9 2.06117 -0.00213 0.00000 -0.00382 -0.00401 2.05717 A10 1.67552 0.00430 0.00000 0.06171 0.06098 1.73650 A11 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11064 A12 2.08546 -0.00005 0.00000 -0.00121 -0.00027 2.08519 A13 1.73607 0.00092 0.00000 -0.01096 -0.01075 1.72532 A14 1.65001 -0.00580 0.00000 -0.05114 -0.05097 1.59904 A15 2.01221 0.00102 0.00000 0.00474 0.00404 2.01626 A16 1.67552 0.00430 0.00000 0.06171 0.06098 1.73650 A17 1.65001 -0.00580 0.00000 -0.05114 -0.05097 1.59904 A18 1.73607 0.00092 0.00000 -0.01096 -0.01075 1.72532 A19 2.08546 -0.00005 0.00000 -0.00121 -0.00027 2.08519 A20 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11064 A21 2.01221 0.00102 0.00000 0.00474 0.00404 2.01626 A22 2.12172 0.00362 0.00000 -0.00403 -0.00452 2.11720 A23 2.06117 -0.00213 0.00000 -0.00382 -0.00401 2.05717 A24 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A25 1.67803 0.00416 0.00000 0.05745 0.05675 1.73478 A26 1.67878 0.00303 0.00000 0.02608 0.02604 1.70482 A27 1.67084 -0.00617 0.00000 -0.05911 -0.05883 1.61201 A28 2.11045 -0.00075 0.00000 -0.00248 -0.00402 2.10643 A29 2.08776 0.00016 0.00000 -0.00171 -0.00078 2.08698 A30 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02268 D1 1.38011 -0.00866 0.00000 -0.11001 -0.11015 1.26996 D2 -1.45102 -0.00517 0.00000 -0.06775 -0.06776 -1.51877 D3 -3.14027 -0.00261 0.00000 -0.04335 -0.04357 3.09934 D4 0.31179 0.00088 0.00000 -0.00109 -0.00118 0.31060 D5 -0.36838 -0.00396 0.00000 -0.07481 -0.07486 -0.44324 D6 3.08368 -0.00047 0.00000 -0.03256 -0.03247 3.05121 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13118 0.00063 0.00000 0.01378 0.01520 2.14638 D9 -2.10645 0.00023 0.00000 0.00230 0.00335 -2.10311 D10 -2.13118 -0.00063 0.00000 -0.01378 -0.01520 -2.14638 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.04556 -0.00040 0.00000 -0.01149 -0.01185 2.03370 D13 2.10645 -0.00023 0.00000 -0.00230 -0.00335 2.10311 D14 -2.04556 0.00040 0.00000 0.01149 0.01185 -2.03370 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.37873 0.00857 0.00000 0.10765 0.10785 -1.27088 D17 3.07361 0.00488 0.00000 0.08167 0.08188 -3.12770 D18 0.34349 0.00433 0.00000 0.08414 0.08416 0.42766 D19 1.45203 0.00505 0.00000 0.06540 0.06547 1.51750 D20 -0.37881 0.00136 0.00000 0.03942 0.03950 -0.33931 D21 -3.10893 0.00081 0.00000 0.04189 0.04178 -3.06715 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10001 -0.00037 0.00000 -0.00037 -0.00127 2.09875 D24 -2.14815 -0.00047 0.00000 -0.00895 -0.00917 -2.15733 D25 2.14815 0.00047 0.00000 0.00895 0.00917 2.15733 D26 -2.03502 0.00011 0.00000 0.00859 0.00791 -2.02711 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10001 0.00037 0.00000 0.00037 0.00127 -2.09875 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03502 -0.00011 0.00000 -0.00859 -0.00791 2.02711 D31 1.37873 -0.00857 0.00000 -0.10765 -0.10785 1.27088 D32 -1.45203 -0.00505 0.00000 -0.06540 -0.06547 -1.51750 D33 -0.34349 -0.00433 0.00000 -0.08414 -0.08416 -0.42766 D34 3.10893 -0.00081 0.00000 -0.04189 -0.04178 3.06715 D35 -3.07361 -0.00488 0.00000 -0.08167 -0.08188 3.12770 D36 0.37881 -0.00136 0.00000 -0.03942 -0.03950 0.33931 D37 -1.38011 0.00866 0.00000 0.11001 0.11015 -1.26996 D38 3.14027 0.00261 0.00000 0.04335 0.04357 -3.09934 D39 0.36838 0.00396 0.00000 0.07481 0.07486 0.44324 D40 1.45102 0.00517 0.00000 0.06775 0.06776 1.51877 D41 -0.31179 -0.00088 0.00000 0.00109 0.00118 -0.31060 D42 -3.08368 0.00047 0.00000 0.03256 0.03247 -3.05121 Item Value Threshold Converged? Maximum Force 0.008656 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.220346 0.001800 NO RMS Displacement 0.062406 0.001200 NO Predicted change in Energy=-8.342182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281694 0.632314 -2.405076 2 6 0 1.018040 1.307122 -1.232715 3 6 0 0.938030 0.644501 -0.028079 4 6 0 -1.012704 -0.380785 -0.302833 5 6 0 -1.331755 0.072094 -1.563675 6 6 0 -0.672848 -0.394972 -2.680366 7 1 0 -1.851790 1.011671 -1.644418 8 1 0 -0.556061 -1.346093 -0.187922 9 1 0 -1.520755 -0.003828 0.563290 10 1 0 0.719985 1.173882 0.878890 11 1 0 1.447953 -0.292804 0.094336 12 1 0 0.555988 2.277174 -1.305291 13 1 0 1.303670 1.152202 -3.342827 14 1 0 1.816524 -0.298245 -2.372197 15 1 0 -0.902622 -0.007402 -3.653576 16 1 0 -0.215742 -1.366383 -2.658434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378154 0.000000 3 C 2.401743 1.377177 0.000000 4 C 3.272623 2.799577 2.220825 0.000000 5 C 2.802128 2.675138 2.799577 1.377177 0.000000 6 C 2.225160 2.802128 3.272623 2.401743 1.378154 7 H 3.246727 2.914226 3.245067 2.107807 1.076922 8 H 3.493881 3.257136 2.494057 1.074033 2.122652 9 H 4.131536 3.374863 2.610683 1.072557 2.136695 10 H 3.375388 2.136695 1.072557 2.610683 3.374863 11 H 2.670308 2.122652 1.074033 2.494057 3.257136 12 H 2.107543 1.076922 2.107807 3.245067 2.914226 13 H 1.072448 2.134984 3.373279 4.117912 3.358196 14 H 1.073809 2.124429 2.674960 3.506225 3.271471 15 H 2.596002 3.358196 4.117912 3.373279 2.134984 16 H 2.510238 3.271471 3.506225 2.674960 2.124429 6 7 8 9 10 6 C 0.000000 7 H 2.107543 0.000000 8 H 2.670308 3.059305 0.000000 9 H 3.375388 2.452509 1.815662 0.000000 10 H 4.131536 3.606581 3.019379 2.550984 0.000000 11 H 3.493881 3.951358 2.281482 3.019379 1.815662 12 H 3.246727 2.741149 3.951358 3.606581 2.452509 13 H 2.596002 3.586261 4.433227 4.956968 4.261931 14 H 2.510238 3.962584 3.390899 4.454345 3.733513 15 H 1.072448 2.444615 3.731347 4.261931 4.956968 16 H 1.073809 3.059415 2.493924 3.733513 4.454345 11 12 13 14 15 11 H 0.000000 12 H 3.059305 0.000000 13 H 3.731347 2.444615 0.000000 14 H 2.493924 3.059415 1.819049 0.000000 15 H 4.433227 3.586261 2.511765 3.019979 0.000000 16 H 3.390899 3.962584 3.019979 2.313645 1.819049 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191640 1.200983 1.112580 2 6 0 -0.444568 -0.000652 1.337569 3 6 0 0.191640 -1.200759 1.110412 4 6 0 0.191640 -1.200759 -1.110412 5 6 0 -0.444568 -0.000652 -1.337569 6 6 0 0.191640 1.200983 -1.112580 7 1 0 -1.520984 0.000110 -1.370575 8 1 0 1.264365 -1.244220 -1.140741 9 1 0 -0.313473 -2.132418 -1.275492 10 1 0 -0.313473 -2.132418 1.275492 11 1 0 1.264365 -1.244220 1.140741 12 1 0 -1.520984 0.000110 1.370575 13 1 0 -0.325619 2.129450 1.255883 14 1 0 1.263433 1.249653 1.156823 15 1 0 -0.325619 2.129450 -1.255883 16 1 0 1.263433 1.249653 -1.156823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200446 3.7210031 2.3883940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5940971621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000370 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.598473971 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009825969 0.000408110 0.000107351 2 6 0.011769574 -0.002519608 0.000248858 3 6 -0.008649817 -0.001049821 -0.000987819 4 6 0.005763965 0.006525912 0.001042312 5 6 -0.004402773 -0.011019625 -0.002028960 6 6 0.004982276 0.008191169 0.002193040 7 1 -0.003363910 -0.003159410 -0.000330722 8 1 -0.002222596 -0.000885682 -0.000169671 9 1 -0.000459640 0.000431200 -0.000250461 10 1 -0.000045651 0.000648789 -0.000192152 11 1 0.001962323 0.001313868 0.000419760 12 1 0.004461279 0.000953428 0.000771428 13 1 0.001317505 0.000552791 0.000170383 14 1 0.001298519 0.000894868 -0.000215585 15 1 -0.001200922 -0.000770868 -0.000184329 16 1 -0.001384162 -0.000515121 -0.000593431 ------------------------------------------------------------------- Cartesian Forces: Max 0.011769574 RMS 0.003823078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004860649 RMS 0.001831455 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21970 0.00608 0.01558 0.01668 0.02061 Eigenvalues --- 0.02453 0.03993 0.05167 0.05245 0.05970 Eigenvalues --- 0.06282 0.06565 0.06685 0.06812 0.06894 Eigenvalues --- 0.07992 0.08064 0.08117 0.08117 0.08705 Eigenvalues --- 0.09230 0.09495 0.14923 0.15032 0.15038 Eigenvalues --- 0.16118 0.18678 0.31817 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38766 0.39286 0.40657 Eigenvalues --- 0.41442 0.490821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R13 R1 R5 1 0.58119 -0.56455 0.18452 0.18452 -0.17673 R10 D35 D17 D36 D20 1 -0.17673 -0.13715 0.13715 -0.13435 0.13435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06510 0.18452 -0.00091 -0.21970 2 R2 -0.57780 -0.56455 0.00000 0.00608 3 R3 0.00411 -0.00110 0.00000 0.01558 4 R4 0.00342 -0.00100 -0.01029 0.01668 5 R5 -0.06564 -0.17673 0.00000 0.02061 6 R6 0.00000 0.01977 0.00539 0.02453 7 R7 0.57520 0.58119 0.00000 0.03993 8 R8 -0.00422 -0.00242 0.00000 0.05167 9 R9 -0.00351 0.00096 0.00054 0.05245 10 R10 -0.06564 -0.17673 0.00000 0.05970 11 R11 -0.00351 0.00096 0.00000 0.06282 12 R12 -0.00422 -0.00242 0.00007 0.06565 13 R13 0.06510 0.18452 -0.00115 0.06685 14 R14 0.00000 0.01977 -0.00079 0.06812 15 R15 0.00411 -0.00110 0.00000 0.06894 16 R16 0.00342 -0.00100 0.00000 0.07992 17 A1 0.10939 0.10491 -0.00010 0.08064 18 A2 -0.03409 -0.02630 -0.00012 0.08117 19 A3 -0.01508 -0.02090 0.00000 0.08117 20 A4 0.04273 0.00062 0.00000 0.08705 21 A5 0.00806 0.02501 0.00063 0.09230 22 A6 -0.01396 -0.00428 0.00028 0.09495 23 A7 -0.00038 -0.03969 0.00000 0.14923 24 A8 -0.01143 0.02136 0.00087 0.15032 25 A9 0.01136 0.01598 0.00000 0.15038 26 A10 -0.10674 -0.09508 -0.00475 0.16118 27 A11 0.03623 0.02742 0.00000 0.18678 28 A12 0.01479 0.02205 0.00643 0.31817 29 A13 -0.04302 -0.02793 -0.00013 0.36028 30 A14 -0.01114 -0.00234 0.00000 0.36030 31 A15 0.01422 0.00162 0.00000 0.36030 32 A16 -0.10674 -0.09508 -0.00012 0.36031 33 A17 -0.01114 -0.00234 0.00016 0.36056 34 A18 -0.04302 -0.02793 0.00000 0.36058 35 A19 0.01479 0.02205 0.00000 0.36058 36 A20 0.03623 0.02742 0.00025 0.36064 37 A21 0.01422 0.00162 0.00000 0.36369 38 A22 -0.00038 -0.03969 -0.00458 0.38766 39 A23 0.01136 0.01598 0.00000 0.39286 40 A24 -0.01143 0.02136 0.00032 0.40657 41 A25 0.10939 0.10491 0.00000 0.41442 42 A26 0.04273 0.00062 -0.00842 0.49082 43 A27 0.00806 0.02501 0.000001000.00000 44 A28 -0.03409 -0.02630 0.000001000.00000 45 A29 -0.01508 -0.02090 0.000001000.00000 46 A30 -0.01396 -0.00428 0.000001000.00000 47 D1 0.05563 0.05866 0.000001000.00000 48 D2 0.05484 0.06248 0.000001000.00000 49 D3 0.16801 0.11978 0.000001000.00000 50 D4 0.16722 0.12360 0.000001000.00000 51 D5 -0.01542 -0.02820 0.000001000.00000 52 D6 -0.01621 -0.02438 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00575 0.00073 0.000001000.00000 55 D9 -0.00220 0.00074 0.000001000.00000 56 D10 -0.00575 -0.00073 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00795 0.00001 0.000001000.00000 59 D13 0.00220 -0.00074 0.000001000.00000 60 D14 0.00795 -0.00001 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06045 0.04870 0.000001000.00000 63 D17 0.17204 0.13715 0.000001000.00000 64 D18 -0.01217 -0.00494 0.000001000.00000 65 D19 0.05681 0.04590 0.000001000.00000 66 D20 0.16840 0.13435 0.000001000.00000 67 D21 -0.01580 -0.00774 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00112 0.00967 0.000001000.00000 70 D24 0.00662 0.00787 0.000001000.00000 71 D25 -0.00662 -0.00787 0.000001000.00000 72 D26 -0.00775 0.00180 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00112 -0.00967 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00775 -0.00180 0.000001000.00000 77 D31 -0.06045 -0.04870 0.000001000.00000 78 D32 -0.05681 -0.04590 0.000001000.00000 79 D33 0.01217 0.00494 0.000001000.00000 80 D34 0.01580 0.00774 0.000001000.00000 81 D35 -0.17204 -0.13715 0.000001000.00000 82 D36 -0.16840 -0.13435 0.000001000.00000 83 D37 -0.05563 -0.05866 0.000001000.00000 84 D38 -0.16801 -0.11978 0.000001000.00000 85 D39 0.01542 0.02820 0.000001000.00000 86 D40 -0.05484 -0.06248 0.000001000.00000 87 D41 -0.16722 -0.12360 0.000001000.00000 88 D42 0.01621 0.02438 0.000001000.00000 RFO step: Lambda0=3.738713855D-06 Lambda=-6.09346554D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05295700 RMS(Int)= 0.00223260 Iteration 2 RMS(Cart)= 0.00313690 RMS(Int)= 0.00064208 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00064206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064206 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R2 4.20494 0.00156 0.00000 -0.15604 -0.15594 4.04901 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R5 2.60249 -0.00054 0.00000 0.00712 0.00709 2.60958 R6 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R7 4.19675 0.00105 0.00000 -0.17210 -0.17220 4.02455 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60249 -0.00054 0.00000 0.00712 0.00709 2.60958 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00209 0.00000 0.00126 0.00129 2.60562 R14 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R15 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R16 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 A1 1.73478 0.00214 0.00000 0.05726 0.05647 1.79125 A2 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A3 2.08698 -0.00019 0.00000 -0.00839 -0.00844 2.07854 A4 1.70482 0.00241 0.00000 0.04168 0.04164 1.74646 A5 1.61201 -0.00237 0.00000 -0.02972 -0.02918 1.58283 A6 2.02268 -0.00004 0.00000 -0.01242 -0.01260 2.01008 A7 2.11720 0.00208 0.00000 -0.01010 -0.01061 2.10660 A8 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A9 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A10 1.73650 0.00215 0.00000 0.06007 0.05922 1.79572 A11 2.11064 -0.00080 0.00000 -0.01110 -0.01246 2.09818 A12 2.08519 -0.00031 0.00000 -0.00867 -0.00909 2.07610 A13 1.72532 0.00175 0.00000 0.01397 0.01438 1.73970 A14 1.59904 -0.00187 0.00000 -0.01296 -0.01249 1.58655 A15 2.01626 0.00026 0.00000 -0.00565 -0.00609 2.01017 A16 1.73650 0.00215 0.00000 0.06007 0.05922 1.79572 A17 1.59904 -0.00187 0.00000 -0.01296 -0.01249 1.58655 A18 1.72532 0.00175 0.00000 0.01397 0.01438 1.73970 A19 2.08519 -0.00031 0.00000 -0.00867 -0.00909 2.07610 A20 2.11064 -0.00080 0.00000 -0.01110 -0.01246 2.09818 A21 2.01626 0.00026 0.00000 -0.00565 -0.00609 2.01017 A22 2.11720 0.00208 0.00000 -0.01010 -0.01061 2.10660 A23 2.05717 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A24 2.05534 -0.00127 0.00000 0.00026 0.00019 2.05554 A25 1.73478 0.00214 0.00000 0.05726 0.05647 1.79125 A26 1.70482 0.00241 0.00000 0.04168 0.04164 1.74646 A27 1.61201 -0.00237 0.00000 -0.02972 -0.02918 1.58283 A28 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09659 A29 2.08698 -0.00019 0.00000 -0.00839 -0.00844 2.07854 A30 2.02268 -0.00004 0.00000 -0.01242 -0.01260 2.01008 D1 1.26996 -0.00486 0.00000 -0.10934 -0.10945 1.16052 D2 -1.51877 -0.00309 0.00000 -0.07609 -0.07605 -1.59482 D3 3.09934 -0.00075 0.00000 -0.02368 -0.02419 3.07516 D4 0.31060 0.00102 0.00000 0.00957 0.00921 0.31982 D5 -0.44324 -0.00330 0.00000 -0.10648 -0.10629 -0.54953 D6 3.05121 -0.00153 0.00000 -0.07324 -0.07289 2.97832 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.14638 0.00057 0.00000 0.01968 0.02142 2.16779 D9 -2.10311 0.00039 0.00000 0.00670 0.00756 -2.09555 D10 -2.14638 -0.00057 0.00000 -0.01968 -0.02142 -2.16779 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.03370 -0.00017 0.00000 -0.01298 -0.01386 2.01985 D13 2.10311 -0.00039 0.00000 -0.00670 -0.00756 2.09555 D14 -2.03370 0.00017 0.00000 0.01298 0.01386 -2.01985 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.27088 0.00486 0.00000 0.10785 0.10803 -1.16285 D17 -3.12770 0.00157 0.00000 0.05426 0.05477 -3.07293 D18 0.42766 0.00386 0.00000 0.12607 0.12584 0.55349 D19 1.51750 0.00309 0.00000 0.07473 0.07478 1.59228 D20 -0.33931 -0.00020 0.00000 0.02115 0.02151 -0.31780 D21 -3.06715 0.00209 0.00000 0.09295 0.09258 -2.97456 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09875 -0.00043 0.00000 -0.00377 -0.00406 2.09468 D24 -2.15733 -0.00033 0.00000 -0.01043 -0.01117 -2.16850 D25 2.15733 0.00033 0.00000 0.01043 0.01117 2.16850 D26 -2.02711 -0.00010 0.00000 0.00667 0.00711 -2.02000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09875 0.00043 0.00000 0.00377 0.00406 -2.09468 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02711 0.00010 0.00000 -0.00667 -0.00711 2.02000 D31 1.27088 -0.00486 0.00000 -0.10785 -0.10803 1.16285 D32 -1.51750 -0.00309 0.00000 -0.07473 -0.07478 -1.59228 D33 -0.42766 -0.00386 0.00000 -0.12607 -0.12584 -0.55349 D34 3.06715 -0.00209 0.00000 -0.09295 -0.09258 2.97456 D35 3.12770 -0.00157 0.00000 -0.05426 -0.05477 3.07293 D36 0.33931 0.00020 0.00000 -0.02115 -0.02151 0.31780 D37 -1.26996 0.00486 0.00000 0.10934 0.10945 -1.16052 D38 -3.09934 0.00075 0.00000 0.02368 0.02419 -3.07516 D39 0.44324 0.00330 0.00000 0.10648 0.10629 0.54953 D40 1.51877 0.00309 0.00000 0.07609 0.07605 1.59482 D41 -0.31060 -0.00102 0.00000 -0.00957 -0.00921 -0.31982 D42 -3.05121 0.00153 0.00000 0.07324 0.07289 -2.97832 Item Value Threshold Converged? Maximum Force 0.004861 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.243966 0.001800 NO RMS Displacement 0.052727 0.001200 NO Predicted change in Energy=-3.757572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240819 0.621902 -2.409504 2 6 0 1.057148 1.307704 -1.227504 3 6 0 0.895722 0.628445 -0.036069 4 6 0 -0.974968 -0.354771 -0.299549 5 6 0 -1.354600 0.040114 -1.567190 6 6 0 -0.641241 -0.367289 -2.674586 7 1 0 -1.958819 0.927739 -1.657759 8 1 0 -0.508553 -1.313061 -0.171699 9 1 0 -1.496978 0.017171 0.560881 10 1 0 0.690564 1.166920 0.868988 11 1 0 1.391835 -0.314237 0.095964 12 1 0 0.685089 2.317349 -1.285374 13 1 0 1.304248 1.156215 -3.337904 14 1 0 1.749680 -0.323251 -2.390961 15 1 0 -0.907260 -0.006131 -3.649387 16 1 0 -0.155080 -1.324373 -2.659239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378834 0.000000 3 C 2.398401 1.380930 0.000000 4 C 3.211777 2.784675 2.129698 0.000000 5 C 2.790013 2.745670 2.784675 1.380930 0.000000 6 C 2.142643 2.790013 3.211777 2.398401 1.378834 7 H 3.300960 3.070106 3.296644 2.111286 1.077571 8 H 3.436882 3.230255 2.399964 1.073410 2.119970 9 H 4.084656 3.374515 2.540672 1.072928 2.132952 10 H 3.368729 2.132952 1.072928 2.540672 3.374515 11 H 2.678905 2.119970 1.073410 2.399964 3.230255 12 H 2.108802 1.077571 2.111286 3.296644 3.070106 13 H 1.073051 2.130210 3.368612 4.087725 3.383871 14 H 1.073591 2.119728 2.679642 3.434924 3.232211 15 H 2.558511 3.383871 4.087725 3.368612 2.130210 16 H 2.408088 3.232211 3.434924 2.679642 2.119728 6 7 8 9 10 6 C 0.000000 7 H 2.108802 0.000000 8 H 2.678905 3.054968 0.000000 9 H 3.368729 2.442293 1.811953 0.000000 10 H 4.084656 3.668908 2.944693 2.490420 0.000000 11 H 3.436882 3.980569 2.163508 2.944693 1.811953 12 H 3.300960 3.009973 3.980569 3.668908 2.442293 13 H 2.558511 3.677321 4.405498 4.934045 4.251430 14 H 2.408088 3.981900 3.317297 4.401141 3.737593 15 H 1.073051 2.438128 3.736488 4.251430 4.934045 16 H 1.073591 3.054250 2.512554 3.737593 4.401141 11 12 13 14 15 11 H 0.000000 12 H 3.054968 0.000000 13 H 3.736488 2.438128 0.000000 14 H 2.512554 3.054250 1.812161 0.000000 15 H 4.405498 3.677321 2.517705 2.956947 0.000000 16 H 3.317297 3.981900 2.956947 2.168485 1.812161 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183455 1.199076 1.071321 2 6 0 -0.427382 0.000264 1.372835 3 6 0 0.183455 -1.199316 1.064849 4 6 0 0.183455 -1.199316 -1.064849 5 6 0 -0.427382 0.000264 -1.372835 6 6 0 0.183455 1.199076 -1.071321 7 1 0 -1.496819 0.000887 -1.504986 8 1 0 1.255230 -1.256065 -1.081754 9 1 0 -0.325567 -2.126430 -1.245210 10 1 0 -0.325567 -2.126430 1.245210 11 1 0 1.255230 -1.256065 1.081754 12 1 0 -1.496819 0.000887 1.504986 13 1 0 -0.325443 2.124978 1.258852 14 1 0 1.255432 1.256487 1.084243 15 1 0 -0.325443 2.124978 -1.258852 16 1 0 1.255432 1.256487 -1.084243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572980 3.8028895 2.4156502 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6910025215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000523 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602093633 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001372990 0.001885707 -0.001112761 2 6 0.003232363 -0.001389531 -0.000267566 3 6 -0.004350093 0.000250721 0.000874329 4 6 0.001969214 0.003572083 0.001764381 5 6 -0.000570412 -0.003388230 -0.000803174 6 6 -0.000541854 0.002322544 -0.000995698 7 1 -0.000876701 -0.002149068 -0.000014415 8 1 -0.002401969 -0.001446513 0.000054778 9 1 -0.001431878 -0.000795463 0.000043918 10 1 0.001413280 0.000699923 0.000444648 11 1 0.002465818 0.001111945 0.000740389 12 1 0.002222268 -0.000520282 0.000422064 13 1 0.000744388 0.000300672 -0.000235988 14 1 0.001994509 0.000998099 0.000029195 15 1 -0.000596854 -0.000404271 -0.000424897 16 1 -0.001899089 -0.001048336 -0.000519204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350093 RMS 0.001587620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004107720 RMS 0.001128702 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21944 0.00603 0.01450 0.01631 0.02078 Eigenvalues --- 0.02520 0.04138 0.04965 0.05252 0.06227 Eigenvalues --- 0.06269 0.06393 0.06600 0.06640 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09689 0.09892 0.14849 0.14872 0.15777 Eigenvalues --- 0.16237 0.19091 0.31542 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38702 0.39298 0.40600 Eigenvalues --- 0.41483 0.489581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R13 R1 R5 1 0.58958 -0.56419 0.18365 0.18365 -0.17609 R10 D35 D17 D36 D20 1 -0.17609 -0.13259 0.13259 -0.13131 0.13131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06475 0.18365 -0.00155 -0.21944 2 R2 -0.57921 -0.56419 0.00000 0.00603 3 R3 0.00414 -0.00113 0.00000 0.01450 4 R4 0.00344 -0.00100 0.00299 0.01631 5 R5 -0.06499 -0.17609 0.00000 0.02078 6 R6 0.00000 0.01974 0.00103 0.02520 7 R7 0.57716 0.58958 0.00000 0.04138 8 R8 -0.00420 -0.00243 0.00013 0.04965 9 R9 -0.00349 0.00099 0.00000 0.05252 10 R10 -0.06499 -0.17609 -0.00084 0.06227 11 R11 -0.00349 0.00099 0.00000 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06393 13 R13 0.06475 0.18365 0.00000 0.06600 14 R14 0.00000 0.01974 -0.00015 0.06640 15 R15 0.00414 -0.00113 -0.00365 0.07008 16 R16 0.00344 -0.00100 0.00000 0.07927 17 A1 0.10874 0.10292 0.00064 0.08189 18 A2 -0.04275 -0.03215 -0.00214 0.08283 19 A3 -0.01769 -0.02277 0.00000 0.08286 20 A4 0.04430 0.00114 0.00000 0.08679 21 A5 0.00898 0.02545 0.00077 0.09689 22 A6 -0.01628 -0.00635 0.00169 0.09892 23 A7 -0.00016 -0.03713 -0.00018 0.14849 24 A8 -0.01043 0.02067 0.00000 0.14872 25 A9 0.01032 0.01430 0.00000 0.15777 26 A10 -0.10734 -0.09268 -0.00018 0.16237 27 A11 0.04257 0.03141 0.00000 0.19091 28 A12 0.01826 0.02492 0.00601 0.31542 29 A13 -0.04456 -0.03168 0.00051 0.36029 30 A14 -0.01048 -0.00282 0.00000 0.36030 31 A15 0.01633 0.00433 0.00000 0.36030 32 A16 -0.10734 -0.09268 0.00002 0.36031 33 A17 -0.01048 -0.00282 0.00023 0.36057 34 A18 -0.04456 -0.03168 0.00000 0.36058 35 A19 0.01826 0.02492 0.00000 0.36058 36 A20 0.04257 0.03141 0.00068 0.36064 37 A21 0.01633 0.00433 0.00000 0.36369 38 A22 -0.00016 -0.03713 -0.00531 0.38702 39 A23 0.01032 0.01430 0.00000 0.39298 40 A24 -0.01043 0.02067 0.00217 0.40600 41 A25 0.10874 0.10292 0.00000 0.41483 42 A26 0.04430 0.00114 -0.00270 0.48958 43 A27 0.00898 0.02545 0.000001000.00000 44 A28 -0.04275 -0.03215 0.000001000.00000 45 A29 -0.01769 -0.02277 0.000001000.00000 46 A30 -0.01628 -0.00635 0.000001000.00000 47 D1 0.05506 0.05942 0.000001000.00000 48 D2 0.05361 0.06206 0.000001000.00000 49 D3 0.16664 0.11820 0.000001000.00000 50 D4 0.16520 0.12084 0.000001000.00000 51 D5 -0.01470 -0.02485 0.000001000.00000 52 D6 -0.01615 -0.02221 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01071 0.00322 0.000001000.00000 55 D9 0.00030 0.00202 0.000001000.00000 56 D10 -0.01071 -0.00322 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01041 -0.00121 0.000001000.00000 59 D13 -0.00030 -0.00202 0.000001000.00000 60 D14 0.01041 0.00121 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05779 0.04263 0.000001000.00000 63 D17 0.16897 0.13259 0.000001000.00000 64 D18 -0.01254 -0.00786 0.000001000.00000 65 D19 0.05479 0.04135 0.000001000.00000 66 D20 0.16597 0.13131 0.000001000.00000 67 D21 -0.01554 -0.00914 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00008 0.01113 0.000001000.00000 70 D24 0.01006 0.01183 0.000001000.00000 71 D25 -0.01006 -0.01183 0.000001000.00000 72 D26 -0.01014 -0.00070 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00008 -0.01113 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01014 0.00070 0.000001000.00000 77 D31 -0.05779 -0.04263 0.000001000.00000 78 D32 -0.05479 -0.04135 0.000001000.00000 79 D33 0.01254 0.00786 0.000001000.00000 80 D34 0.01554 0.00914 0.000001000.00000 81 D35 -0.16897 -0.13259 0.000001000.00000 82 D36 -0.16597 -0.13131 0.000001000.00000 83 D37 -0.05506 -0.05942 0.000001000.00000 84 D38 -0.16664 -0.11820 0.000001000.00000 85 D39 0.01470 0.02485 0.000001000.00000 86 D40 -0.05361 -0.06206 0.000001000.00000 87 D41 -0.16520 -0.12084 0.000001000.00000 88 D42 0.01615 0.02221 0.000001000.00000 RFO step: Lambda0=1.101033784D-05 Lambda=-1.06529117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541060 RMS(Int)= 0.00026149 Iteration 2 RMS(Cart)= 0.00024096 RMS(Int)= 0.00017005 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017005 ClnCor: largest displacement from symmetrization is 2.84D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R2 4.04901 0.00411 0.00000 -0.03096 -0.03095 4.01806 R3 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R5 2.60958 0.00151 0.00000 0.00691 0.00691 2.61649 R6 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R7 4.02455 0.00312 0.00000 -0.02300 -0.02301 4.00154 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R10 2.60958 0.00151 0.00000 0.00691 0.00691 2.61649 R11 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R14 2.03631 -0.00128 0.00000 -0.00063 -0.00063 2.03568 R15 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R16 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 A1 1.79125 -0.00025 0.00000 0.01114 0.01104 1.80229 A2 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A3 2.07854 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A4 1.74646 0.00109 0.00000 0.01577 0.01585 1.76231 A5 1.58283 0.00075 0.00000 0.01806 0.01813 1.60096 A6 2.01008 -0.00023 0.00000 -0.00962 -0.01004 2.00004 A7 2.10660 0.00300 0.00000 0.00496 0.00488 2.11148 A8 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A9 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A10 1.79572 -0.00013 0.00000 0.00948 0.00938 1.80510 A11 2.09818 -0.00046 0.00000 -0.00789 -0.00820 2.08998 A12 2.07610 -0.00042 0.00000 -0.00633 -0.00679 2.06931 A13 1.73970 0.00156 0.00000 0.01480 0.01493 1.75463 A14 1.58655 0.00104 0.00000 0.02659 0.02663 1.61318 A15 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A16 1.79572 -0.00013 0.00000 0.00948 0.00938 1.80510 A17 1.58655 0.00104 0.00000 0.02659 0.02663 1.61318 A18 1.73970 0.00156 0.00000 0.01480 0.01493 1.75463 A19 2.07610 -0.00042 0.00000 -0.00633 -0.00679 2.06931 A20 2.09818 -0.00046 0.00000 -0.00789 -0.00820 2.08998 A21 2.01017 -0.00025 0.00000 -0.00934 -0.00992 2.00025 A22 2.10660 0.00300 0.00000 0.00496 0.00488 2.11148 A23 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A24 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A25 1.79125 -0.00025 0.00000 0.01114 0.01104 1.80229 A26 1.74646 0.00109 0.00000 0.01577 0.01585 1.76231 A27 1.58283 0.00075 0.00000 0.01806 0.01813 1.60096 A28 2.09659 -0.00010 0.00000 -0.00402 -0.00435 2.09224 A29 2.07854 -0.00040 0.00000 -0.00744 -0.00778 2.07076 A30 2.01008 -0.00023 0.00000 -0.00962 -0.01004 2.00004 D1 1.16052 -0.00115 0.00000 -0.02280 -0.02287 1.13765 D2 -1.59482 -0.00087 0.00000 -0.02586 -0.02589 -1.62071 D3 3.07516 -0.00002 0.00000 0.00271 0.00257 3.07773 D4 0.31982 0.00027 0.00000 -0.00035 -0.00045 0.31937 D5 -0.54953 -0.00177 0.00000 -0.04854 -0.04844 -0.59797 D6 2.97832 -0.00148 0.00000 -0.05160 -0.05146 2.92685 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16779 0.00022 0.00000 0.00589 0.00588 2.17367 D9 -2.09555 0.00025 0.00000 0.00129 0.00130 -2.09425 D10 -2.16779 -0.00022 0.00000 -0.00589 -0.00588 -2.17367 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01985 0.00003 0.00000 -0.00459 -0.00458 2.01526 D13 2.09555 -0.00025 0.00000 -0.00129 -0.00130 2.09425 D14 -2.01985 -0.00003 0.00000 0.00459 0.00458 -2.01526 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.16285 0.00110 0.00000 0.02371 0.02376 -1.13909 D17 -3.07293 -0.00054 0.00000 0.00225 0.00242 -3.07051 D18 0.55349 0.00212 0.00000 0.05885 0.05873 0.61222 D19 1.59228 0.00086 0.00000 0.02712 0.02713 1.61941 D20 -0.31780 -0.00078 0.00000 0.00566 0.00579 -0.31201 D21 -2.97456 0.00188 0.00000 0.06226 0.06210 -2.91246 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09468 -0.00017 0.00000 0.00213 0.00216 2.09684 D24 -2.16850 -0.00007 0.00000 -0.00067 -0.00058 -2.16908 D25 2.16850 0.00007 0.00000 0.00067 0.00058 2.16908 D26 -2.02000 -0.00011 0.00000 0.00280 0.00274 -2.01726 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09468 0.00017 0.00000 -0.00213 -0.00216 -2.09684 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02000 0.00011 0.00000 -0.00280 -0.00274 2.01726 D31 1.16285 -0.00110 0.00000 -0.02371 -0.02376 1.13909 D32 -1.59228 -0.00086 0.00000 -0.02712 -0.02713 -1.61941 D33 -0.55349 -0.00212 0.00000 -0.05885 -0.05873 -0.61222 D34 2.97456 -0.00188 0.00000 -0.06226 -0.06210 2.91246 D35 3.07293 0.00054 0.00000 -0.00225 -0.00242 3.07051 D36 0.31780 0.00078 0.00000 -0.00566 -0.00579 0.31201 D37 -1.16052 0.00115 0.00000 0.02280 0.02287 -1.13765 D38 -3.07516 0.00002 0.00000 -0.00271 -0.00257 -3.07773 D39 0.54953 0.00177 0.00000 0.04854 0.04844 0.59797 D40 1.59482 0.00087 0.00000 0.02586 0.02589 1.62071 D41 -0.31982 -0.00027 0.00000 0.00035 0.00045 -0.31937 D42 -2.97832 0.00148 0.00000 0.05160 0.05146 -2.92685 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.070016 0.001800 NO RMS Displacement 0.015435 0.001200 NO Predicted change in Energy=-5.421956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233009 0.620648 -2.415570 2 6 0 1.066874 1.304883 -1.226387 3 6 0 0.889377 0.626389 -0.032559 4 6 0 -0.970617 -0.351205 -0.294532 5 6 0 -1.357837 0.030480 -1.567899 6 6 0 -0.634664 -0.360981 -2.678625 7 1 0 -1.985881 0.900818 -1.660147 8 1 0 -0.531086 -1.321853 -0.160840 9 1 0 -1.508107 0.017595 0.558783 10 1 0 0.696720 1.176430 0.869325 11 1 0 1.408844 -0.302246 0.112392 12 1 0 0.722140 2.324125 -1.278731 13 1 0 1.310379 1.163603 -3.338826 14 1 0 1.759704 -0.314973 -2.401876 15 1 0 -0.916382 -0.006759 -3.652457 16 1 0 -0.164865 -1.326506 -2.672944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382004 0.000000 3 C 2.407667 1.384589 0.000000 4 C 3.209247 2.786099 2.117522 0.000000 5 C 2.789145 2.760427 2.786099 1.384589 0.000000 6 C 2.126263 2.789145 3.209247 2.407667 1.382004 7 H 3.318195 3.109780 3.315338 2.112634 1.077236 8 H 3.459646 3.254014 2.414502 1.073880 2.119465 9 H 4.089520 3.387399 2.543275 1.073805 2.132024 10 H 3.374468 2.132024 1.073805 2.543275 3.387399 11 H 2.696895 2.119465 1.073880 2.414502 3.254014 12 H 2.110740 1.077236 2.112634 3.315338 3.109780 13 H 1.073865 2.131115 3.375980 4.094546 3.396988 14 H 1.073769 2.117951 2.693936 3.449183 3.245599 15 H 2.558010 3.396988 4.094546 3.375980 2.131115 16 H 2.410747 3.245599 3.449183 2.693936 2.117951 6 7 8 9 10 6 C 0.000000 7 H 2.110740 0.000000 8 H 2.696895 3.050346 0.000000 9 H 3.374468 2.435570 1.807360 0.000000 10 H 4.089520 3.697370 2.968193 2.510100 0.000000 11 H 3.459646 4.014152 2.208525 2.968193 1.807360 12 H 3.318195 3.082963 4.014152 3.697370 2.435570 13 H 2.558010 3.708416 4.434870 4.944548 4.252679 14 H 2.410747 4.007208 3.359132 4.422069 3.748996 15 H 1.073865 2.436560 3.750908 4.252679 4.944548 16 H 1.073769 3.050054 2.538662 3.748996 4.422069 11 12 13 14 15 11 H 0.000000 12 H 3.050346 0.000000 13 H 3.750908 2.436560 0.000000 14 H 2.538662 3.050054 1.807195 0.000000 15 H 4.434870 3.708416 2.535069 2.969913 0.000000 16 H 3.359132 4.007208 2.969913 2.191037 1.807195 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180882 1.203650 1.063132 2 6 0 -0.421083 0.000724 1.380214 3 6 0 0.180882 -1.204013 1.058761 4 6 0 0.180882 -1.204013 -1.058761 5 6 0 -0.421083 0.000724 -1.380214 6 6 0 0.180882 1.203650 -1.063132 7 1 0 -1.486179 0.000607 -1.541481 8 1 0 1.251692 -1.271207 -1.104263 9 1 0 -0.333690 -2.125828 -1.255050 10 1 0 -0.333690 -2.125828 1.255050 11 1 0 1.251692 -1.271207 1.104263 12 1 0 -1.486179 0.000607 1.541481 13 1 0 -0.328182 2.126829 1.267535 14 1 0 1.252266 1.267440 1.095518 15 1 0 -0.328182 2.126829 -1.267535 16 1 0 1.252266 1.267440 -1.095518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400321 3.8038093 2.4052739 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3699442065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000258 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602653529 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001560982 0.002765033 0.001199840 2 6 0.001802656 -0.001512291 -0.000243099 3 6 -0.001017833 0.001431030 -0.000698293 4 6 -0.000456062 0.001726291 -0.000619170 5 6 0.000300325 -0.002301900 -0.000454697 6 6 -0.003351126 0.000183280 0.000507987 7 1 0.000316902 -0.000820958 0.000024529 8 1 0.000414865 -0.000316445 0.000181426 9 1 -0.000733755 -0.000226200 -0.000171835 10 1 0.000619316 0.000484961 0.000018740 11 1 -0.000008099 -0.000538751 0.000121853 12 1 0.000488388 -0.000730826 0.000048682 13 1 -0.000198709 0.000327965 0.000079045 14 1 0.000188581 -0.000421572 -0.000042921 15 1 -0.000175252 0.000340293 0.000082349 16 1 0.000248822 -0.000389910 -0.000034436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351126 RMS 0.000973749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832290 RMS 0.000612766 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21911 0.00603 0.01426 0.01690 0.02072 Eigenvalues --- 0.02478 0.04188 0.04877 0.05337 0.06088 Eigenvalues --- 0.06248 0.06481 0.06669 0.06736 0.07135 Eigenvalues --- 0.07904 0.08168 0.08261 0.08278 0.08654 Eigenvalues --- 0.09835 0.10029 0.14878 0.14904 0.15927 Eigenvalues --- 0.16295 0.19192 0.31273 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38586 0.39289 0.40586 Eigenvalues --- 0.41519 0.488791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R13 R1 R5 1 0.59822 -0.55747 0.18270 0.18270 -0.17698 R10 D35 D17 D36 D20 1 -0.17698 -0.13029 0.13029 -0.12822 0.12822 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.18270 -0.00189 -0.21911 2 R2 -0.57947 -0.55747 0.00000 0.00603 3 R3 0.00416 -0.00135 0.00000 0.01426 4 R4 0.00346 -0.00109 -0.00040 0.01690 5 R5 -0.06471 -0.17698 0.00000 0.02072 6 R6 0.00000 0.01965 0.00036 0.02478 7 R7 0.57848 0.59822 0.00000 0.04188 8 R8 -0.00418 -0.00266 -0.00021 0.04877 9 R9 -0.00348 0.00084 0.00000 0.05337 10 R10 -0.06471 -0.17698 -0.00038 0.06088 11 R11 -0.00348 0.00084 0.00000 0.06248 12 R12 -0.00418 -0.00266 0.00000 0.06481 13 R13 0.06462 0.18270 0.00000 0.06669 14 R14 0.00000 0.01965 0.00005 0.06736 15 R15 0.00416 -0.00135 0.00016 0.07135 16 R16 0.00346 -0.00109 0.00000 0.07904 17 A1 0.10825 0.10030 0.00009 0.08168 18 A2 -0.04594 -0.03352 0.00000 0.08261 19 A3 -0.02070 -0.02365 0.00023 0.08278 20 A4 0.04530 -0.00144 0.00000 0.08654 21 A5 0.00953 0.02181 -0.00034 0.09835 22 A6 -0.01853 -0.00584 -0.00012 0.10029 23 A7 -0.00002 -0.03678 -0.00001 0.14878 24 A8 -0.01013 0.02046 0.00000 0.14904 25 A9 0.01004 0.01393 0.00000 0.15927 26 A10 -0.10765 -0.09426 -0.00107 0.16295 27 A11 0.04564 0.03543 0.00000 0.19192 28 A12 0.02187 0.02899 0.00219 0.31273 29 A13 -0.04578 -0.03579 0.00084 0.36027 30 A14 -0.01006 -0.00815 0.00000 0.36030 31 A15 0.01899 0.00881 0.00000 0.36030 32 A16 -0.10765 -0.09426 0.00055 0.36033 33 A17 -0.01006 -0.00815 -0.00001 0.36056 34 A18 -0.04578 -0.03579 0.00000 0.36058 35 A19 0.02187 0.02899 0.00000 0.36058 36 A20 0.04564 0.03543 -0.00005 0.36064 37 A21 0.01899 0.00881 0.00000 0.36369 38 A22 -0.00002 -0.03678 -0.00150 0.38586 39 A23 0.01004 0.01393 0.00000 0.39289 40 A24 -0.01013 0.02046 0.00034 0.40586 41 A25 0.10825 0.10030 0.00000 0.41519 42 A26 0.04530 -0.00144 -0.00441 0.48879 43 A27 0.00953 0.02181 0.000001000.00000 44 A28 -0.04594 -0.03352 0.000001000.00000 45 A29 -0.02070 -0.02365 0.000001000.00000 46 A30 -0.01853 -0.00584 0.000001000.00000 47 D1 0.05485 0.06353 0.000001000.00000 48 D2 0.05306 0.06700 0.000001000.00000 49 D3 0.16608 0.11674 0.000001000.00000 50 D4 0.16429 0.12021 0.000001000.00000 51 D5 -0.01381 -0.01401 0.000001000.00000 52 D6 -0.01561 -0.01055 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01144 0.00235 0.000001000.00000 55 D9 0.00030 0.00117 0.000001000.00000 56 D10 -0.01144 -0.00235 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01114 -0.00117 0.000001000.00000 59 D13 -0.00030 -0.00117 0.000001000.00000 60 D14 0.01114 0.00117 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05610 0.03638 0.000001000.00000 63 D17 0.16703 0.13029 0.000001000.00000 64 D18 -0.01264 -0.01966 0.000001000.00000 65 D19 0.05363 0.03431 0.000001000.00000 66 D20 0.16456 0.12822 0.000001000.00000 67 D21 -0.01511 -0.02173 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00037 0.01016 0.000001000.00000 70 D24 0.01062 0.01249 0.000001000.00000 71 D25 -0.01062 -0.01249 0.000001000.00000 72 D26 -0.01099 -0.00233 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00037 -0.01016 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01099 0.00233 0.000001000.00000 77 D31 -0.05610 -0.03638 0.000001000.00000 78 D32 -0.05363 -0.03431 0.000001000.00000 79 D33 0.01264 0.01966 0.000001000.00000 80 D34 0.01511 0.02173 0.000001000.00000 81 D35 -0.16703 -0.13029 0.000001000.00000 82 D36 -0.16456 -0.12822 0.000001000.00000 83 D37 -0.05485 -0.06353 0.000001000.00000 84 D38 -0.16608 -0.11674 0.000001000.00000 85 D39 0.01381 0.01401 0.000001000.00000 86 D40 -0.05306 -0.06700 0.000001000.00000 87 D41 -0.16429 -0.12021 0.000001000.00000 88 D42 0.01561 0.01055 0.000001000.00000 RFO step: Lambda0=1.638511113D-05 Lambda=-9.14213872D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435040 RMS(Int)= 0.00001634 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R2 4.01806 0.00283 0.00000 -0.00752 -0.00753 4.01053 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R5 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61372 R6 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00154 0.00108 0.00000 0.00478 0.00479 4.00632 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R10 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61372 R11 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61161 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R14 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R16 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 A1 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80726 A2 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A3 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A4 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A5 1.60096 -0.00052 0.00000 -0.00048 -0.00047 1.60049 A6 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A7 2.11148 0.00127 0.00000 0.00138 0.00137 2.11284 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A10 1.80510 0.00026 0.00000 0.00280 0.00278 1.80788 A11 2.08998 -0.00044 0.00000 -0.00321 -0.00322 2.08676 A12 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A13 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A14 1.61318 -0.00067 0.00000 -0.00310 -0.00310 1.61008 A15 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A16 1.80510 0.00026 0.00000 0.00280 0.00278 1.80788 A17 1.61318 -0.00067 0.00000 -0.00310 -0.00310 1.61008 A18 1.75463 0.00078 0.00000 0.00345 0.00346 1.75809 A19 2.06931 0.00018 0.00000 0.00179 0.00179 2.07110 A20 2.08998 -0.00044 0.00000 -0.00321 -0.00322 2.08676 A21 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00004 A22 2.11148 0.00127 0.00000 0.00138 0.00137 2.11284 A23 2.05389 -0.00073 0.00000 -0.00206 -0.00207 2.05183 A24 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80229 -0.00002 0.00000 0.00498 0.00496 1.80726 A26 1.76231 0.00051 0.00000 0.00273 0.00275 1.76506 A27 1.60096 -0.00052 0.00000 -0.00048 -0.00047 1.60049 A28 2.09224 -0.00025 0.00000 -0.00361 -0.00362 2.08861 A29 2.07076 0.00015 0.00000 0.00027 0.00027 2.07103 A30 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 1.13765 -0.00100 0.00000 -0.00817 -0.00817 1.12948 D2 -1.62071 -0.00060 0.00000 -0.00160 -0.00160 -1.62231 D3 3.07773 -0.00050 0.00000 -0.00295 -0.00297 3.07476 D4 0.31937 -0.00010 0.00000 0.00361 0.00361 0.32298 D5 -0.59797 -0.00042 0.00000 -0.01064 -0.01064 -0.60862 D6 2.92685 -0.00002 0.00000 -0.00408 -0.00407 2.92278 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17367 -0.00007 0.00000 -0.00085 -0.00084 2.17283 D9 -2.09425 0.00000 0.00000 -0.00100 -0.00099 -2.09524 D10 -2.17367 0.00007 0.00000 0.00085 0.00084 -2.17283 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01526 0.00007 0.00000 -0.00015 -0.00015 2.01511 D13 2.09425 0.00000 0.00000 0.00100 0.00099 2.09524 D14 -2.01526 -0.00007 0.00000 0.00015 0.00015 -2.01511 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13909 0.00086 0.00000 0.00930 0.00929 -1.12979 D17 -3.07051 -0.00009 0.00000 0.00455 0.00456 -3.06595 D18 0.61222 0.00028 0.00000 0.00789 0.00789 0.62011 D19 1.61941 0.00048 0.00000 0.00287 0.00286 1.62227 D20 -0.31201 -0.00047 0.00000 -0.00188 -0.00187 -0.31388 D21 -2.91246 -0.00009 0.00000 0.00146 0.00145 -2.91101 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09684 0.00004 0.00000 0.00146 0.00146 2.09830 D24 -2.16908 0.00006 0.00000 0.00101 0.00101 -2.16808 D25 2.16908 -0.00006 0.00000 -0.00101 -0.00101 2.16808 D26 -2.01726 -0.00002 0.00000 0.00045 0.00045 -2.01681 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09684 -0.00004 0.00000 -0.00146 -0.00146 -2.09830 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D31 1.13909 -0.00086 0.00000 -0.00930 -0.00929 1.12979 D32 -1.61941 -0.00048 0.00000 -0.00287 -0.00286 -1.62227 D33 -0.61222 -0.00028 0.00000 -0.00789 -0.00789 -0.62011 D34 2.91246 0.00009 0.00000 -0.00146 -0.00145 2.91101 D35 3.07051 0.00009 0.00000 -0.00455 -0.00456 3.06595 D36 0.31201 0.00047 0.00000 0.00188 0.00187 0.31388 D37 -1.13765 0.00100 0.00000 0.00817 0.00817 -1.12948 D38 -3.07773 0.00050 0.00000 0.00295 0.00297 -3.07476 D39 0.59797 0.00042 0.00000 0.01064 0.01064 0.60862 D40 1.62071 0.00060 0.00000 0.00160 0.00160 1.62231 D41 -0.31937 0.00010 0.00000 -0.00361 -0.00361 -0.32298 D42 -2.92685 0.00002 0.00000 0.00408 0.00407 -2.92278 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.017352 0.001800 NO RMS Displacement 0.004354 0.001200 NO Predicted change in Energy=-3.759052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231053 0.620122 -2.415812 2 6 0 1.072561 1.303904 -1.225403 3 6 0 0.890261 0.627516 -0.032808 4 6 0 -0.971957 -0.351246 -0.295095 5 6 0 -1.360346 0.025194 -1.568070 6 6 0 -0.633122 -0.359669 -2.678375 7 1 0 -1.991010 0.892978 -1.660322 8 1 0 -0.529855 -1.320939 -0.156612 9 1 0 -1.513800 0.018577 0.555349 10 1 0 0.699762 1.182002 0.867121 11 1 0 1.406514 -0.303203 0.116119 12 1 0 0.731322 2.323807 -1.276892 13 1 0 1.309294 1.167156 -3.336788 14 1 0 1.758131 -0.316216 -2.406098 15 1 0 -0.919117 -0.004074 -3.650652 16 1 0 -0.162084 -1.325461 -2.676554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381938 0.000000 3 C 2.407260 1.383118 0.000000 4 C 3.208466 2.790171 2.120054 0.000000 5 C 2.790691 2.769758 2.790171 1.383118 0.000000 6 C 2.122281 2.790691 3.208466 2.407260 1.381938 7 H 3.320678 3.121455 3.319788 2.109599 1.076706 8 H 3.460130 3.255742 2.414236 1.074679 2.119906 9 H 4.089483 3.392993 2.548773 1.074066 2.128966 10 H 3.372778 2.128966 1.074066 2.548773 3.392993 11 H 2.700739 2.119906 1.074679 2.414236 3.255742 12 H 2.109364 1.076706 2.109599 3.319788 3.121455 13 H 1.074041 2.129011 3.373882 4.094087 3.399915 14 H 1.074539 2.118687 2.697468 3.451223 3.247114 15 H 2.556889 3.399915 4.094087 3.373882 2.129011 16 H 2.407096 3.247114 3.451223 2.697468 2.118687 6 7 8 9 10 6 C 0.000000 7 H 2.109364 0.000000 8 H 2.700739 3.049188 0.000000 9 H 3.372778 2.429301 1.808131 0.000000 10 H 4.089483 3.702939 2.970640 2.520043 0.000000 11 H 3.460130 4.016188 2.204472 2.970640 1.808131 12 H 3.320678 3.099255 4.016188 3.702939 2.429301 13 H 2.556889 3.711835 4.436959 4.943462 4.247894 14 H 2.407096 4.009287 3.362222 4.425809 3.752168 15 H 1.074041 2.432091 3.754194 4.247894 4.943462 16 H 1.074539 3.049453 2.546642 3.752168 4.425809 11 12 13 14 15 11 H 0.000000 12 H 3.049188 0.000000 13 H 3.754194 2.432091 0.000000 14 H 2.546642 3.049453 1.807769 0.000000 15 H 4.436959 3.711835 2.536948 2.968838 0.000000 16 H 3.362222 4.009287 2.968838 2.186080 1.807769 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374621 1.157854 1.061140 2 6 0 -0.374621 -0.185629 1.384879 3 6 0 0.696710 -0.997871 1.060027 4 6 0 0.696710 -0.997871 -1.060027 5 6 0 -0.374621 -0.185629 -1.384879 6 6 0 -0.374621 1.157854 -1.061140 7 1 0 -1.327224 -0.659656 -1.549628 8 1 0 1.688040 -0.585055 -1.102236 9 1 0 0.642467 -2.051758 -1.260021 10 1 0 0.642467 -2.051758 1.260021 11 1 0 1.688040 -0.585055 1.102236 12 1 0 -1.327224 -0.659656 1.549628 13 1 0 -1.243178 1.754667 1.268474 14 1 0 0.555091 1.695675 1.093040 15 1 0 -1.243178 1.754667 -1.268474 16 1 0 0.555091 1.695675 -1.093040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449235 3.7970426 2.4017308 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3388864906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973520 0.000000 0.000000 -0.228601 Ang= -26.43 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602703161 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001724095 0.001556384 -0.000081740 2 6 0.000144236 -0.001386349 -0.000024415 3 6 0.000264059 0.001117713 0.000510945 4 6 -0.001160978 0.000368729 0.000310233 5 6 0.001051360 -0.000909574 0.000103350 6 6 -0.002180907 -0.000496044 -0.000631746 7 1 -0.000058526 -0.000514162 -0.000103378 8 1 0.000288095 0.000314187 0.000041834 9 1 -0.000321334 -0.000287556 -0.000038000 10 1 0.000415999 0.000099979 0.000065851 11 1 -0.000420380 -0.000058180 -0.000057952 12 1 0.000471262 -0.000235710 -0.000028759 13 1 -0.000156108 0.000059306 -0.000023155 14 1 0.000008544 0.000135449 -0.000015459 15 1 0.000041717 0.000163281 0.000004707 16 1 -0.000111135 0.000072547 -0.000032316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180907 RMS 0.000633159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841373 RMS 0.000394865 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20936 0.00602 0.01247 0.01419 0.02077 Eigenvalues --- 0.03069 0.04190 0.05049 0.05339 0.06140 Eigenvalues --- 0.06249 0.06486 0.06681 0.06805 0.07129 Eigenvalues --- 0.07894 0.08173 0.08276 0.08286 0.08672 Eigenvalues --- 0.09771 0.10087 0.14849 0.14876 0.15980 Eigenvalues --- 0.16279 0.19235 0.28912 0.36030 0.36030 Eigenvalues --- 0.36031 0.36053 0.36058 0.36058 0.36059 Eigenvalues --- 0.36170 0.36369 0.37888 0.39309 0.40538 Eigenvalues --- 0.41536 0.471261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R13 R1 R5 1 0.61922 -0.52266 0.18213 0.18213 -0.17587 R10 D36 D20 D38 D3 1 -0.17587 -0.13587 0.13587 -0.12780 0.12780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.18213 -0.00099 -0.20936 2 R2 -0.57905 -0.52266 0.00000 0.00602 3 R3 0.00418 -0.00212 -0.00081 0.01247 4 R4 0.00347 -0.00421 0.00000 0.01419 5 R5 -0.06458 -0.17587 0.00000 0.02077 6 R6 0.00000 0.01980 -0.00045 0.03069 7 R7 0.57941 0.61922 0.00000 0.04190 8 R8 -0.00417 -0.00370 -0.00026 0.05049 9 R9 -0.00346 -0.00252 0.00000 0.05339 10 R10 -0.06458 -0.17587 0.00015 0.06140 11 R11 -0.00346 -0.00252 0.00000 0.06249 12 R12 -0.00417 -0.00370 0.00000 0.06486 13 R13 0.06463 0.18213 0.00000 0.06681 14 R14 0.00000 0.01980 -0.00012 0.06805 15 R15 0.00418 -0.00212 0.00003 0.07129 16 R16 0.00347 -0.00421 0.00000 0.07894 17 A1 0.10790 0.08349 0.00016 0.08173 18 A2 -0.04658 -0.02291 0.00000 0.08276 19 A3 -0.02116 -0.02392 0.00022 0.08286 20 A4 0.04577 -0.00960 0.00000 0.08672 21 A5 0.00975 0.01922 -0.00033 0.09771 22 A6 -0.01881 -0.00274 0.00010 0.10087 23 A7 0.00008 -0.03123 0.00000 0.14849 24 A8 -0.00991 0.02075 0.00000 0.14876 25 A9 0.00988 0.01579 0.00000 0.15980 26 A10 -0.10823 -0.10825 0.00028 0.16279 27 A11 0.04612 0.04664 0.00000 0.19235 28 A12 0.02190 0.02668 0.00279 0.28912 29 A13 -0.04605 -0.04505 0.00000 0.36030 30 A14 -0.00934 -0.00652 0.00000 0.36030 31 A15 0.01908 0.01167 0.00002 0.36031 32 A16 -0.10823 -0.10825 0.00004 0.36053 33 A17 -0.00934 -0.00652 0.00000 0.36058 34 A18 -0.04605 -0.04505 0.00000 0.36058 35 A19 0.02190 0.02668 0.00002 0.36059 36 A20 0.04612 0.04664 -0.00026 0.36170 37 A21 0.01908 0.01167 0.00000 0.36369 38 A22 0.00008 -0.03123 -0.00136 0.37888 39 A23 0.00988 0.01579 0.00000 0.39309 40 A24 -0.00991 0.02075 0.00065 0.40538 41 A25 0.10790 0.08349 0.00000 0.41536 42 A26 0.04577 -0.00960 -0.00118 0.47126 43 A27 0.00975 0.01922 0.000001000.00000 44 A28 -0.04658 -0.02291 0.000001000.00000 45 A29 -0.02116 -0.02392 0.000001000.00000 46 A30 -0.01881 -0.00274 0.000001000.00000 47 D1 0.05552 0.09182 0.000001000.00000 48 D2 0.05325 0.07276 0.000001000.00000 49 D3 0.16642 0.12780 0.000001000.00000 50 D4 0.16415 0.10873 0.000001000.00000 51 D5 -0.01314 0.02736 0.000001000.00000 52 D6 -0.01541 0.00829 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01171 0.00433 0.000001000.00000 55 D9 0.00045 0.00477 0.000001000.00000 56 D10 -0.01171 -0.00433 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01126 0.00043 0.000001000.00000 59 D13 -0.00045 -0.00477 0.000001000.00000 60 D14 0.01126 -0.00043 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05492 0.00614 0.000001000.00000 63 D17 0.16601 0.11574 0.000001000.00000 64 D18 -0.01352 -0.05731 0.000001000.00000 65 D19 0.05295 0.02626 0.000001000.00000 66 D20 0.16403 0.13587 0.000001000.00000 67 D21 -0.01550 -0.03719 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00008 0.00575 0.000001000.00000 70 D24 0.01118 0.01020 0.000001000.00000 71 D25 -0.01118 -0.01020 0.000001000.00000 72 D26 -0.01127 -0.00444 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00008 -0.00575 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01127 0.00444 0.000001000.00000 77 D31 -0.05492 -0.00614 0.000001000.00000 78 D32 -0.05295 -0.02626 0.000001000.00000 79 D33 0.01352 0.05732 0.000001000.00000 80 D34 0.01550 0.03719 0.000001000.00000 81 D35 -0.16601 -0.11574 0.000001000.00000 82 D36 -0.16403 -0.13587 0.000001000.00000 83 D37 -0.05552 -0.09182 0.000001000.00000 84 D38 -0.16642 -0.12780 0.000001000.00000 85 D39 0.01314 -0.02736 0.000001000.00000 86 D40 -0.05325 -0.07276 0.000001000.00000 87 D41 -0.16415 -0.10873 0.000001000.00000 88 D42 0.01541 -0.00829 0.000001000.00000 RFO step: Lambda0=4.698355988D-06 Lambda=-9.94496589D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00959105 RMS(Int)= 0.00006325 Iteration 2 RMS(Cart)= 0.00006249 RMS(Int)= 0.00002185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002185 ClnCor: largest displacement from symmetrization is 2.56D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R2 4.01053 0.00184 0.00000 -0.01309 -0.01310 3.99743 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R4 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R5 2.61372 0.00007 0.00000 -0.00024 -0.00024 2.61348 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R7 4.00632 0.00095 0.00000 0.00651 0.00652 4.01284 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R10 2.61372 0.00007 0.00000 -0.00024 -0.00024 2.61348 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00368 0.00368 2.61516 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R15 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R16 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 A1 1.80726 -0.00024 0.00000 0.00498 0.00492 1.81217 A2 2.08861 0.00000 0.00000 -0.00407 -0.00409 2.08453 A3 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A4 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A5 1.60049 -0.00016 0.00000 0.00485 0.00485 1.60534 A6 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 A7 2.11284 0.00139 0.00000 0.00988 0.00985 2.12269 A8 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A9 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04816 A10 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80930 A11 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A12 2.07110 0.00011 0.00000 0.00237 0.00237 2.07348 A13 1.75809 0.00051 0.00000 0.00817 0.00819 1.76628 A14 1.61008 -0.00044 0.00000 -0.00906 -0.00903 1.60105 A15 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A16 1.80788 -0.00008 0.00000 0.00148 0.00142 1.80930 A17 1.61008 -0.00044 0.00000 -0.00906 -0.00903 1.60105 A18 1.75809 0.00051 0.00000 0.00817 0.00819 1.76628 A19 2.07110 0.00011 0.00000 0.00237 0.00237 2.07348 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00100 2.08576 A21 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A22 2.11284 0.00139 0.00000 0.00988 0.00985 2.12269 A23 2.05183 -0.00066 0.00000 -0.00367 -0.00366 2.04816 A24 2.05313 -0.00068 0.00000 -0.00505 -0.00503 2.04810 A25 1.80726 -0.00024 0.00000 0.00498 0.00492 1.81217 A26 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A27 1.60049 -0.00016 0.00000 0.00485 0.00485 1.60534 A28 2.08861 0.00000 0.00000 -0.00407 -0.00409 2.08453 A29 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07081 A30 1.99966 0.00001 0.00000 -0.00268 -0.00271 1.99695 D1 1.12948 -0.00048 0.00000 -0.01124 -0.01127 1.11820 D2 -1.62231 -0.00046 0.00000 -0.01362 -0.01364 -1.63595 D3 3.07476 -0.00027 0.00000 -0.00517 -0.00520 3.06956 D4 0.32298 -0.00025 0.00000 -0.00755 -0.00757 0.31540 D5 -0.60862 -0.00016 0.00000 -0.01990 -0.01990 -0.62852 D6 2.92278 -0.00014 0.00000 -0.02229 -0.02227 2.90051 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17283 0.00004 0.00000 -0.00094 -0.00093 2.17190 D9 -2.09524 0.00005 0.00000 -0.00210 -0.00210 -2.09734 D10 -2.17283 -0.00004 0.00000 0.00094 0.00093 -2.17190 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01511 0.00002 0.00000 -0.00116 -0.00117 2.01394 D13 2.09524 -0.00005 0.00000 0.00210 0.00210 2.09734 D14 -2.01511 -0.00002 0.00000 0.00116 0.00117 -2.01394 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12979 0.00040 0.00000 0.01303 0.01303 -1.11676 D17 -3.06595 -0.00013 0.00000 0.00230 0.00232 -3.06363 D18 0.62011 -0.00014 0.00000 0.00395 0.00394 0.62405 D19 1.62227 0.00037 0.00000 0.01512 0.01511 1.63738 D20 -0.31388 -0.00016 0.00000 0.00439 0.00439 -0.30949 D21 -2.91101 -0.00017 0.00000 0.00603 0.00601 -2.90500 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09830 -0.00004 0.00000 0.00001 0.00002 2.09832 D24 -2.16808 -0.00008 0.00000 -0.00294 -0.00295 -2.17103 D25 2.16808 0.00008 0.00000 0.00294 0.00295 2.17103 D26 -2.01681 0.00005 0.00000 0.00295 0.00297 -2.01383 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09830 0.00004 0.00000 -0.00001 -0.00002 -2.09832 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01681 -0.00005 0.00000 -0.00295 -0.00297 2.01383 D31 1.12979 -0.00040 0.00000 -0.01303 -0.01303 1.11676 D32 -1.62227 -0.00037 0.00000 -0.01512 -0.01511 -1.63738 D33 -0.62011 0.00014 0.00000 -0.00395 -0.00394 -0.62405 D34 2.91101 0.00017 0.00000 -0.00603 -0.00601 2.90500 D35 3.06595 0.00013 0.00000 -0.00230 -0.00232 3.06363 D36 0.31388 0.00016 0.00000 -0.00439 -0.00439 0.30949 D37 -1.12948 0.00048 0.00000 0.01124 0.01127 -1.11820 D38 -3.07476 0.00027 0.00000 0.00517 0.00520 -3.06956 D39 0.60862 0.00016 0.00000 0.01990 0.01990 0.62852 D40 1.62231 0.00046 0.00000 0.01362 0.01364 1.63595 D41 -0.32298 0.00025 0.00000 0.00755 0.00757 -0.31540 D42 -2.92278 0.00014 0.00000 0.02229 0.02227 -2.90051 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.038143 0.001800 NO RMS Displacement 0.009591 0.001200 NO Predicted change in Energy=-4.769096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228452 0.618725 -2.420139 2 6 0 1.079204 1.298721 -1.224120 3 6 0 0.890353 0.629903 -0.028424 4 6 0 -0.974896 -0.350452 -0.291138 5 6 0 -1.360029 0.016686 -1.567677 6 6 0 -0.629636 -0.357866 -2.681844 7 1 0 -2.001591 0.875853 -1.662846 8 1 0 -0.525668 -1.315166 -0.143342 9 1 0 -1.525494 0.018557 0.554335 10 1 0 0.706350 1.191591 0.868683 11 1 0 1.396674 -0.304803 0.127413 12 1 0 0.751506 2.322852 -1.275082 13 1 0 1.306423 1.173593 -3.336754 14 1 0 1.761012 -0.314417 -2.419171 15 1 0 -0.922786 0.001944 -3.650730 16 1 0 -0.162267 -1.325272 -2.690058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383883 0.000000 3 C 2.415520 1.382994 0.000000 4 C 3.213517 2.794559 2.123504 0.000000 5 C 2.790945 2.776960 2.794559 1.382994 0.000000 6 C 2.115351 2.790945 3.213517 2.415520 1.383883 7 H 3.327579 3.140478 3.330941 2.107015 1.076488 8 H 3.464199 3.252092 2.408654 1.074394 2.121019 9 H 4.097794 3.403848 2.559233 1.074314 2.128455 10 H 3.378922 2.128455 1.074314 2.559233 3.403848 11 H 2.715000 2.121019 1.074394 2.408654 3.252092 12 H 2.107767 1.076488 2.107015 3.330941 3.140478 13 H 1.074309 2.128499 3.378426 4.099135 3.402651 14 H 1.074419 2.120194 2.713937 3.466268 3.252010 15 H 2.553938 3.402651 4.099135 3.378426 2.128499 16 H 2.405428 3.252010 3.466268 2.713937 2.120194 6 7 8 9 10 6 C 0.000000 7 H 2.107767 0.000000 8 H 2.715000 3.047590 0.000000 9 H 3.378922 2.424359 1.806993 0.000000 10 H 4.097794 3.720386 2.970841 2.540857 0.000000 11 H 3.464199 4.018356 2.188502 2.970841 1.806993 12 H 3.327579 3.134280 4.018356 3.720386 2.424359 13 H 2.553938 3.719352 4.443912 4.949186 4.248071 14 H 2.405428 4.018203 3.377839 4.444517 3.767008 15 H 1.074309 2.424711 3.767526 4.248071 4.949186 16 H 1.074419 3.046839 2.572532 3.767008 4.444517 11 12 13 14 15 11 H 0.000000 12 H 3.047590 0.000000 13 H 3.767526 2.424711 0.000000 14 H 2.572532 3.046839 1.806318 0.000000 15 H 4.443912 3.719352 2.537857 2.969780 0.000000 16 H 3.377839 4.018203 2.969780 2.189569 1.806318 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689116 1.007666 1.057675 2 6 0 -0.369910 0.180525 1.388480 3 6 0 -0.369910 -1.163320 1.061752 4 6 0 -0.369910 -1.163320 -1.061752 5 6 0 -0.369910 0.180525 -1.388480 6 6 0 0.689116 1.007666 -1.057675 7 1 0 -1.323937 0.646079 -1.567140 8 1 0 0.558001 -1.703919 -1.094251 9 1 0 -1.239552 -1.758574 -1.270429 10 1 0 -1.239552 -1.758574 1.270429 11 1 0 0.558001 -1.703919 1.094251 12 1 0 -1.323937 0.646079 1.567140 13 1 0 0.623884 2.058979 1.268928 14 1 0 1.685827 0.608208 1.094785 15 1 0 0.623884 2.058979 -1.268928 16 1 0 1.685827 0.608208 -1.094785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293266 3.7953624 2.3914770 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1193234348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897231 0.000000 0.000000 0.441562 Ang= 52.41 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602734843 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000929423 0.000262771 0.000400140 2 6 -0.000683514 -0.000459519 0.001129904 3 6 0.002446303 0.001668509 -0.001005012 4 6 -0.002463419 -0.000911989 -0.001696529 5 6 0.000498340 0.000161650 0.001296364 6 6 -0.000804867 -0.000648753 0.000155871 7 1 0.000068537 0.000037609 0.000025546 8 1 0.000408915 0.000158190 -0.000155929 9 1 0.000050205 0.000061789 -0.000179940 10 1 -0.000038273 0.000015286 -0.000192402 11 1 -0.000316496 -0.000223078 -0.000258101 12 1 -0.000073278 -0.000036928 0.000005571 13 1 -0.000093702 0.000043601 0.000125091 14 1 -0.000191662 -0.000230606 0.000073515 15 1 -0.000011660 0.000086722 0.000136647 16 1 0.000275147 0.000014744 0.000139263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002463419 RMS 0.000741903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839399 RMS 0.000370657 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21004 0.00602 0.01412 0.01569 0.02072 Eigenvalues --- 0.03356 0.04164 0.04948 0.05337 0.06081 Eigenvalues --- 0.06255 0.06488 0.06702 0.06731 0.07117 Eigenvalues --- 0.07875 0.08054 0.08218 0.08292 0.08700 Eigenvalues --- 0.09686 0.10184 0.14886 0.14912 0.16020 Eigenvalues --- 0.16228 0.19323 0.27549 0.36030 0.36030 Eigenvalues --- 0.36031 0.36057 0.36058 0.36058 0.36061 Eigenvalues --- 0.36171 0.36369 0.37755 0.39313 0.40472 Eigenvalues --- 0.41579 0.465451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R13 R1 R5 1 0.62423 -0.53192 0.18379 0.18379 -0.17923 R10 D36 D20 D38 D3 1 -0.17923 -0.14023 0.14023 -0.12265 0.12265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.18379 0.00144 -0.21004 2 R2 -0.57879 -0.53192 0.00000 0.00602 3 R3 0.00419 -0.00161 0.00000 0.01412 4 R4 0.00349 -0.00398 0.00011 0.01569 5 R5 -0.06439 -0.17923 0.00000 0.02072 6 R6 0.00000 0.01892 0.00008 0.03356 7 R7 0.58084 0.62423 0.00000 0.04164 8 R8 -0.00415 -0.00340 -0.00079 0.04948 9 R9 -0.00345 -0.00297 0.00000 0.05337 10 R10 -0.06439 -0.17923 0.00009 0.06081 11 R11 -0.00345 -0.00297 0.00000 0.06255 12 R12 -0.00415 -0.00340 0.00000 0.06488 13 R13 0.06459 0.18379 0.00000 0.06702 14 R14 0.00000 0.01892 -0.00008 0.06731 15 R15 0.00419 -0.00161 0.00005 0.07117 16 R16 0.00349 -0.00398 0.00000 0.07875 17 A1 0.10741 0.09076 0.00009 0.08054 18 A2 -0.04744 -0.02827 -0.00008 0.08218 19 A3 -0.02217 -0.02683 0.00000 0.08292 20 A4 0.04671 -0.00128 0.00000 0.08700 21 A5 0.00968 0.02621 0.00009 0.09686 22 A6 -0.01942 -0.00787 0.00045 0.10184 23 A7 0.00013 -0.02192 0.00012 0.14886 24 A8 -0.00957 0.01672 0.00000 0.14912 25 A9 0.00969 0.01199 0.00000 0.16020 26 A10 -0.10884 -0.10290 0.00143 0.16228 27 A11 0.04690 0.04267 0.00000 0.19323 28 A12 0.02140 0.02644 -0.00026 0.27549 29 A13 -0.04642 -0.03329 0.00000 0.36030 30 A14 -0.00819 -0.00747 0.00000 0.36030 31 A15 0.01894 0.00752 0.00012 0.36031 32 A16 -0.10884 -0.10290 -0.00013 0.36057 33 A17 -0.00819 -0.00747 0.00000 0.36058 34 A18 -0.04642 -0.03329 0.00000 0.36058 35 A19 0.02140 0.02644 -0.00017 0.36061 36 A20 0.04690 0.04267 0.00012 0.36171 37 A21 0.01894 0.00752 0.00000 0.36369 38 A22 0.00013 -0.02192 0.00040 0.37755 39 A23 0.00969 0.01199 0.00000 0.39313 40 A24 -0.00957 0.01672 0.00091 0.40472 41 A25 0.10741 0.09076 0.00000 0.41579 42 A26 0.04671 -0.00128 -0.00243 0.46545 43 A27 0.00968 0.02621 0.000001000.00000 44 A28 -0.04744 -0.02827 0.000001000.00000 45 A29 -0.02217 -0.02683 0.000001000.00000 46 A30 -0.01942 -0.00787 0.000001000.00000 47 D1 0.05576 0.07403 0.000001000.00000 48 D2 0.05298 0.05140 0.000001000.00000 49 D3 0.16666 0.12265 0.000001000.00000 50 D4 0.16388 0.10002 0.000001000.00000 51 D5 -0.01238 -0.00222 0.000001000.00000 52 D6 -0.01516 -0.02484 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01200 0.00547 0.000001000.00000 55 D9 0.00057 0.00345 0.000001000.00000 56 D10 -0.01200 -0.00547 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01143 -0.00202 0.000001000.00000 59 D13 -0.00057 -0.00345 0.000001000.00000 60 D14 0.01143 0.00202 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05285 0.02329 0.000001000.00000 63 D17 0.16467 0.11661 0.000001000.00000 64 D18 -0.01486 -0.03829 0.000001000.00000 65 D19 0.05156 0.04691 0.000001000.00000 66 D20 0.16338 0.14023 0.000001000.00000 67 D21 -0.01615 -0.01467 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00067 0.00719 0.000001000.00000 70 D24 0.01230 0.00893 0.000001000.00000 71 D25 -0.01230 -0.00893 0.000001000.00000 72 D26 -0.01163 -0.00174 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00067 -0.00719 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01163 0.00174 0.000001000.00000 77 D31 -0.05285 -0.02329 0.000001000.00000 78 D32 -0.05156 -0.04691 0.000001000.00000 79 D33 0.01486 0.03829 0.000001000.00000 80 D34 0.01615 0.01467 0.000001000.00000 81 D35 -0.16467 -0.11661 0.000001000.00000 82 D36 -0.16338 -0.14023 0.000001000.00000 83 D37 -0.05576 -0.07403 0.000001000.00000 84 D38 -0.16666 -0.12265 0.000001000.00000 85 D39 0.01238 0.00222 0.000001000.00000 86 D40 -0.05298 -0.05140 0.000001000.00000 87 D41 -0.16388 -0.10002 0.000001000.00000 88 D42 0.01516 0.02484 0.000001000.00000 RFO step: Lambda0=9.919837049D-06 Lambda=-4.45617287D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277403 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 7.59D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61516 -0.00036 0.00000 -0.00252 -0.00252 2.61264 R2 3.99743 0.00051 0.00000 0.01230 0.01230 4.00974 R3 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61348 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R6 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R7 4.01284 0.00174 0.00000 0.00283 0.00283 4.01567 R8 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R9 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61348 -0.00184 0.00000 -0.00149 -0.00149 2.61199 R11 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R13 2.61516 -0.00036 0.00000 -0.00252 -0.00252 2.61264 R14 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R15 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R16 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 A1 1.81217 0.00017 0.00000 -0.00134 -0.00134 1.81083 A2 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A3 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A4 1.76873 -0.00010 0.00000 -0.00285 -0.00285 1.76588 A5 1.60534 -0.00018 0.00000 -0.00038 -0.00038 1.60496 A6 1.99695 0.00010 0.00000 0.00124 0.00124 1.99818 A7 2.12269 -0.00055 0.00000 -0.00380 -0.00380 2.11889 A8 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A9 2.04816 0.00026 0.00000 0.00209 0.00209 2.05026 A10 1.80930 0.00007 0.00000 0.00043 0.00043 1.80972 A11 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A12 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A13 1.76628 -0.00003 0.00000 -0.00098 -0.00098 1.76530 A14 1.60105 -0.00025 0.00000 -0.00142 -0.00142 1.59963 A15 1.99814 0.00014 0.00000 0.00133 0.00132 1.99946 A16 1.80930 0.00007 0.00000 0.00043 0.00043 1.80972 A17 1.60105 -0.00025 0.00000 -0.00142 -0.00142 1.59963 A18 1.76628 -0.00003 0.00000 -0.00098 -0.00098 1.76530 A19 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A20 2.08576 -0.00003 0.00000 0.00008 0.00008 2.08584 A21 1.99814 0.00014 0.00000 0.00133 0.00132 1.99946 A22 2.12269 -0.00055 0.00000 -0.00380 -0.00380 2.11889 A23 2.04816 0.00026 0.00000 0.00209 0.00209 2.05026 A24 2.04810 0.00029 0.00000 0.00187 0.00187 2.04997 A25 1.81217 0.00017 0.00000 -0.00134 -0.00134 1.81083 A26 1.76873 -0.00010 0.00000 -0.00285 -0.00285 1.76588 A27 1.60534 -0.00018 0.00000 -0.00038 -0.00038 1.60496 A28 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A29 2.07081 0.00003 0.00000 0.00144 0.00144 2.07225 A30 1.99695 0.00010 0.00000 0.00124 0.00124 1.99818 D1 1.11820 0.00009 0.00000 0.00269 0.00268 1.12089 D2 -1.63595 0.00002 0.00000 0.00170 0.00170 -1.63425 D3 3.06956 0.00005 0.00000 -0.00188 -0.00189 3.06767 D4 0.31540 -0.00002 0.00000 -0.00287 -0.00287 0.31253 D5 -0.62852 0.00019 0.00000 0.00344 0.00344 -0.62508 D6 2.90051 0.00012 0.00000 0.00245 0.00245 2.90296 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17190 -0.00006 0.00000 -0.00195 -0.00195 2.16995 D9 -2.09734 -0.00001 0.00000 -0.00115 -0.00115 -2.09849 D10 -2.17190 0.00006 0.00000 0.00195 0.00195 -2.16995 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01394 0.00005 0.00000 0.00080 0.00080 2.01474 D13 2.09734 0.00001 0.00000 0.00115 0.00115 2.09849 D14 -2.01394 -0.00005 0.00000 -0.00080 -0.00080 -2.01474 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11676 -0.00003 0.00000 -0.00357 -0.00357 -1.12033 D17 -3.06363 -0.00003 0.00000 -0.00269 -0.00269 -3.06632 D18 0.62405 -0.00029 0.00000 -0.00513 -0.00513 0.61892 D19 1.63738 0.00004 0.00000 -0.00263 -0.00263 1.63475 D20 -0.30949 0.00004 0.00000 -0.00175 -0.00175 -0.31124 D21 -2.90500 -0.00021 0.00000 -0.00419 -0.00419 -2.90919 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09832 -0.00006 0.00000 -0.00074 -0.00074 2.09758 D24 -2.17103 0.00002 0.00000 0.00016 0.00016 -2.17087 D25 2.17103 -0.00002 0.00000 -0.00016 -0.00016 2.17087 D26 -2.01383 -0.00008 0.00000 -0.00091 -0.00091 -2.01474 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09832 0.00006 0.00000 0.00074 0.00074 -2.09758 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01383 0.00008 0.00000 0.00091 0.00091 2.01474 D31 1.11676 0.00003 0.00000 0.00357 0.00357 1.12033 D32 -1.63738 -0.00004 0.00000 0.00263 0.00263 -1.63475 D33 -0.62405 0.00029 0.00000 0.00513 0.00513 -0.61892 D34 2.90500 0.00021 0.00000 0.00419 0.00419 2.90919 D35 3.06363 0.00003 0.00000 0.00269 0.00269 3.06632 D36 0.30949 -0.00004 0.00000 0.00175 0.00175 0.31124 D37 -1.11820 -0.00009 0.00000 -0.00269 -0.00268 -1.12089 D38 -3.06956 -0.00005 0.00000 0.00188 0.00189 -3.06767 D39 0.62852 -0.00019 0.00000 -0.00344 -0.00344 0.62508 D40 1.63595 -0.00002 0.00000 -0.00170 -0.00170 1.63425 D41 -0.31540 0.00002 0.00000 0.00287 0.00287 -0.31253 D42 -2.90051 -0.00012 0.00000 -0.00245 -0.00245 -2.90296 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.009514 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-1.733165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231293 0.619602 -2.417270 2 6 0 1.079195 1.301185 -1.224060 3 6 0 0.891264 0.630295 -0.030290 4 6 0 -0.975303 -0.350753 -0.293190 5 6 0 -1.362035 0.018100 -1.567899 6 6 0 -0.632513 -0.359995 -2.679781 7 1 0 -2.002152 0.878485 -1.663257 8 1 0 -0.524173 -1.315043 -0.148186 9 1 0 -1.524294 0.017186 0.553530 10 1 0 0.706986 1.189923 0.867798 11 1 0 1.396816 -0.305392 0.122379 12 1 0 0.749766 2.324864 -1.275659 13 1 0 1.306934 1.172642 -3.335012 14 1 0 1.763395 -0.313971 -2.414679 15 1 0 -0.922671 0.000785 -3.649044 16 1 0 -0.164899 -1.327463 -2.686273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382549 0.000000 3 C 2.411101 1.382208 0.000000 4 C 3.212844 2.795779 2.125004 0.000000 5 C 2.794385 2.779233 2.795779 1.382208 0.000000 6 C 2.121861 2.794385 3.212844 2.411101 1.382549 7 H 3.330273 3.141061 3.331671 2.107731 1.076617 8 H 3.460239 3.251606 2.408672 1.074430 2.120111 9 H 4.096562 3.403915 2.559623 1.074106 2.127625 10 H 3.375179 2.127625 1.074106 2.559623 3.403915 11 H 2.707919 2.120111 1.074430 2.408672 3.251606 12 H 2.107858 1.076617 2.107731 3.331671 3.141061 13 H 1.074162 2.127088 3.374627 4.096586 3.402800 14 H 1.074569 2.120008 2.708793 3.464468 3.255092 15 H 2.557295 3.402800 4.096586 3.374627 2.127088 16 H 2.410969 3.255092 3.464468 2.708793 2.120008 6 7 8 9 10 6 C 0.000000 7 H 2.107858 0.000000 8 H 2.707919 3.048184 0.000000 9 H 3.375179 2.425763 1.807618 0.000000 10 H 4.096562 3.720572 2.970325 2.540215 0.000000 11 H 3.460239 4.017840 2.186961 2.970325 1.807618 12 H 3.330273 3.132937 4.017840 3.720572 2.425763 13 H 2.557295 3.719051 4.438174 4.946886 4.245449 14 H 2.410969 4.020688 3.372255 4.441715 3.761961 15 H 1.074162 2.424662 3.761145 4.245449 4.946886 16 H 1.074569 3.047665 2.563419 3.761961 4.441715 11 12 13 14 15 11 H 0.000000 12 H 3.048184 0.000000 13 H 3.761145 2.424662 0.000000 14 H 2.563419 3.047665 1.807038 0.000000 15 H 4.438174 3.719051 2.538307 2.972823 0.000000 16 H 3.372255 4.020688 2.972823 2.195279 1.807038 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691140 1.003674 1.060930 2 6 0 -0.371175 0.182156 1.389616 3 6 0 -0.371175 -1.160787 1.062502 4 6 0 -0.371175 -1.160787 -1.062502 5 6 0 -0.371175 0.182156 -1.389616 6 6 0 0.691140 1.003674 -1.060930 7 1 0 -1.324445 0.650242 -1.566469 8 1 0 0.557208 -1.700735 -1.093480 9 1 0 -1.240914 -1.755900 -1.270107 10 1 0 -1.240914 -1.755900 1.270107 11 1 0 0.557208 -1.700735 1.093480 12 1 0 -1.324445 0.650242 1.566469 13 1 0 0.628885 2.055621 1.269153 14 1 0 1.686533 0.600509 1.097639 15 1 0 0.628885 2.055621 -1.269153 16 1 0 1.686533 0.600509 -1.097639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398757 3.7854087 2.3919461 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1417997602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001113 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602754880 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065033 0.000490751 -0.000602287 2 6 -0.000851225 -0.000581007 0.000627037 3 6 0.001581707 0.001222583 0.000191884 4 6 -0.001892317 -0.000603328 -0.000297420 5 6 0.000797251 0.000285415 0.000859219 6 6 -0.000845551 -0.000513432 -0.000871386 7 1 0.000102313 -0.000152124 0.000051256 8 1 0.000161460 0.000128612 -0.000089875 9 1 0.000017810 -0.000024891 0.000039823 10 1 0.000001860 -0.000033274 0.000037576 11 1 -0.000172467 -0.000046896 -0.000136908 12 1 0.000056672 -0.000176112 0.000044827 13 1 0.000020702 -0.000048693 -0.000056841 14 1 -0.000402513 -0.000144207 0.000077779 15 1 0.000040602 -0.000038234 -0.000054039 16 1 0.000318663 0.000234836 0.000179354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892317 RMS 0.000559422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158209 RMS 0.000214695 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19030 0.00381 0.00601 0.01414 0.02072 Eigenvalues --- 0.02231 0.03822 0.04172 0.05335 0.06258 Eigenvalues --- 0.06426 0.06485 0.06693 0.06736 0.07250 Eigenvalues --- 0.07879 0.07948 0.08259 0.08292 0.08696 Eigenvalues --- 0.09665 0.10095 0.14875 0.14907 0.15480 Eigenvalues --- 0.16013 0.19293 0.28035 0.36029 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36068 Eigenvalues --- 0.36201 0.36369 0.37949 0.39326 0.39897 Eigenvalues --- 0.41569 0.463351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R13 1 0.66643 -0.47627 -0.18516 -0.18516 0.17052 R1 D20 D36 D38 D3 1 0.17052 0.13608 -0.13608 -0.10544 0.10544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.17052 0.00090 -0.19030 2 R2 -0.57924 -0.47627 0.00075 0.00381 3 R3 0.00418 -0.00332 0.00000 0.00601 4 R4 0.00348 -0.00209 0.00000 0.01414 5 R5 -0.06449 -0.18516 0.00000 0.02072 6 R6 0.00000 0.02330 -0.00033 0.02231 7 R7 0.57998 0.66643 -0.00007 0.03822 8 R8 -0.00416 -0.00567 0.00000 0.04172 9 R9 -0.00346 -0.00286 0.00000 0.05335 10 R10 -0.06449 -0.18516 0.00000 0.06258 11 R11 -0.00346 -0.00286 0.00012 0.06426 12 R12 -0.00416 -0.00567 0.00000 0.06485 13 R13 0.06457 0.17052 0.00000 0.06693 14 R14 0.00000 0.02330 0.00000 0.06736 15 R15 0.00418 -0.00332 0.00012 0.07250 16 R16 0.00348 -0.00209 0.00000 0.07879 17 A1 0.10790 0.08972 0.00013 0.07948 18 A2 -0.04701 -0.03901 -0.00018 0.08259 19 A3 -0.02193 -0.01555 0.00000 0.08292 20 A4 0.04649 -0.02199 0.00000 0.08696 21 A5 0.00933 0.03844 -0.00011 0.09665 22 A6 -0.01922 -0.00164 0.00008 0.10095 23 A7 0.00004 -0.04798 0.00005 0.14875 24 A8 -0.00970 0.02835 0.00000 0.14907 25 A9 0.00975 0.02828 0.00034 0.15480 26 A10 -0.10843 -0.10217 0.00000 0.16013 27 A11 0.04677 0.04335 0.00000 0.19293 28 A12 0.02129 0.02880 0.00118 0.28035 29 A13 -0.04626 -0.03605 0.00002 0.36029 30 A14 -0.00882 -0.03048 0.00000 0.36030 31 A15 0.01884 0.01702 0.00000 0.36030 32 A16 -0.10843 -0.10217 -0.00002 0.36056 33 A17 -0.00882 -0.03048 0.00000 0.36058 34 A18 -0.04626 -0.03605 0.00000 0.36058 35 A19 0.02129 0.02880 0.00001 0.36068 36 A20 0.04677 0.04335 -0.00009 0.36201 37 A21 0.01884 0.01702 0.00000 0.36369 38 A22 0.00004 -0.04798 -0.00064 0.37949 39 A23 0.00975 0.02828 0.00000 0.39326 40 A24 -0.00970 0.02835 -0.00074 0.39897 41 A25 0.10790 0.08972 0.00000 0.41569 42 A26 0.04649 -0.02199 0.00012 0.46335 43 A27 0.00933 0.03844 0.000001000.00000 44 A28 -0.04701 -0.03901 0.000001000.00000 45 A29 -0.02193 -0.01555 0.000001000.00000 46 A30 -0.01922 -0.00164 0.000001000.00000 47 D1 0.05518 0.08873 0.000001000.00000 48 D2 0.05286 0.05683 0.000001000.00000 49 D3 0.16616 0.10544 0.000001000.00000 50 D4 0.16384 0.07355 0.000001000.00000 51 D5 -0.01310 -0.00554 0.000001000.00000 52 D6 -0.01543 -0.03744 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01187 -0.01620 0.000001000.00000 55 D9 0.00044 -0.01174 0.000001000.00000 56 D10 -0.01187 0.01620 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01143 0.00445 0.000001000.00000 59 D13 -0.00044 0.01174 0.000001000.00000 60 D14 0.01143 -0.00445 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05411 0.00827 0.000001000.00000 63 D17 0.16549 0.10417 0.000001000.00000 64 D18 -0.01404 -0.07938 0.000001000.00000 65 D19 0.05232 0.04018 0.000001000.00000 66 D20 0.16371 0.13608 0.000001000.00000 67 D21 -0.01583 -0.04746 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00062 0.00309 0.000001000.00000 70 D24 0.01211 0.00897 0.000001000.00000 71 D25 -0.01211 -0.00897 0.000001000.00000 72 D26 -0.01149 -0.00588 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00062 -0.00309 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01149 0.00588 0.000001000.00000 77 D31 -0.05411 -0.00827 0.000001000.00000 78 D32 -0.05232 -0.04018 0.000001000.00000 79 D33 0.01404 0.07938 0.000001000.00000 80 D34 0.01583 0.04746 0.000001000.00000 81 D35 -0.16549 -0.10417 0.000001000.00000 82 D36 -0.16371 -0.13608 0.000001000.00000 83 D37 -0.05518 -0.08873 0.000001000.00000 84 D38 -0.16616 -0.10544 0.000001000.00000 85 D39 0.01310 0.00554 0.000001000.00000 86 D40 -0.05286 -0.05683 0.000001000.00000 87 D41 -0.16384 -0.07355 0.000001000.00000 88 D42 0.01543 0.03744 0.000001000.00000 RFO step: Lambda0=4.231776081D-06 Lambda=-1.57669099D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01535381 RMS(Int)= 0.00028584 Iteration 2 RMS(Cart)= 0.00032331 RMS(Int)= 0.00017168 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017168 ClnCor: largest displacement from symmetrization is 1.51D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00051 0.00000 0.00037 0.00037 2.61300 R2 4.00974 0.00032 0.00000 0.05803 0.05802 4.06776 R3 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 R4 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 R5 2.61199 -0.00039 0.00000 0.00496 0.00496 2.61696 R6 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R7 4.01567 0.00116 0.00000 0.03075 0.03076 4.04643 R8 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R10 2.61199 -0.00039 0.00000 0.00496 0.00496 2.61696 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R13 2.61264 0.00051 0.00000 0.00037 0.00037 2.61300 R14 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R15 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 R16 2.03064 -0.00007 0.00000 -0.00132 -0.00132 2.02932 A1 1.81083 -0.00013 0.00000 -0.01927 -0.01939 1.79144 A2 2.08438 0.00010 0.00000 0.00812 0.00744 2.09182 A3 2.07225 0.00001 0.00000 0.01068 0.01023 2.08248 A4 1.76588 0.00003 0.00000 -0.02368 -0.02359 1.74229 A5 1.60496 -0.00019 0.00000 -0.01172 -0.01155 1.59341 A6 1.99818 0.00003 0.00000 0.01054 0.01000 2.00818 A7 2.11889 0.00055 0.00000 0.00243 0.00235 2.12125 A8 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04987 A9 2.05026 -0.00026 0.00000 0.00035 0.00037 2.05063 A10 1.80972 -0.00021 0.00000 -0.01432 -0.01444 1.79528 A11 2.08584 0.00010 0.00000 0.01045 0.01031 2.09615 A12 2.07310 -0.00002 0.00000 -0.00254 -0.00270 2.07040 A13 1.76530 0.00009 0.00000 -0.00893 -0.00880 1.75650 A14 1.59963 -0.00006 0.00000 -0.00528 -0.00530 1.59433 A15 1.99946 0.00001 0.00000 0.00698 0.00686 2.00632 A16 1.80972 -0.00021 0.00000 -0.01432 -0.01444 1.79528 A17 1.59963 -0.00006 0.00000 -0.00528 -0.00530 1.59433 A18 1.76530 0.00009 0.00000 -0.00893 -0.00880 1.75650 A19 2.07310 -0.00002 0.00000 -0.00254 -0.00270 2.07040 A20 2.08584 0.00010 0.00000 0.01045 0.01031 2.09615 A21 1.99946 0.00001 0.00000 0.00698 0.00686 2.00632 A22 2.11889 0.00055 0.00000 0.00243 0.00235 2.12125 A23 2.05026 -0.00026 0.00000 0.00035 0.00037 2.05063 A24 2.04997 -0.00023 0.00000 -0.00011 -0.00010 2.04987 A25 1.81083 -0.00013 0.00000 -0.01927 -0.01939 1.79144 A26 1.76588 0.00003 0.00000 -0.02368 -0.02359 1.74229 A27 1.60496 -0.00019 0.00000 -0.01172 -0.01155 1.59341 A28 2.08438 0.00010 0.00000 0.00812 0.00744 2.09182 A29 2.07225 0.00001 0.00000 0.01068 0.01023 2.08248 A30 1.99818 0.00003 0.00000 0.01054 0.01000 2.00818 D1 1.12089 0.00006 0.00000 0.03261 0.03256 1.15345 D2 -1.63425 -0.00008 0.00000 0.02485 0.02484 -1.60941 D3 3.06767 0.00006 0.00000 -0.00652 -0.00671 3.06096 D4 0.31253 -0.00008 0.00000 -0.01427 -0.01444 0.29809 D5 -0.62508 0.00035 0.00000 0.05444 0.05460 -0.57048 D6 2.90296 0.00022 0.00000 0.04669 0.04688 2.94984 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16995 0.00008 0.00000 -0.00905 -0.00889 2.16106 D9 -2.09849 0.00007 0.00000 -0.00410 -0.00402 -2.10251 D10 -2.16995 -0.00008 0.00000 0.00905 0.00889 -2.16106 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01474 -0.00001 0.00000 0.00495 0.00487 2.01962 D13 2.09849 -0.00007 0.00000 0.00410 0.00402 2.10251 D14 -2.01474 0.00001 0.00000 -0.00495 -0.00487 -2.01962 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12033 -0.00002 0.00000 -0.03510 -0.03509 -1.15542 D17 -3.06632 -0.00003 0.00000 -0.01894 -0.01883 -3.08515 D18 0.61892 -0.00022 0.00000 -0.05082 -0.05083 0.56809 D19 1.63475 0.00012 0.00000 -0.02744 -0.02746 1.60729 D20 -0.31124 0.00011 0.00000 -0.01128 -0.01120 -0.32244 D21 -2.90919 -0.00008 0.00000 -0.04316 -0.04320 -2.95238 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09758 -0.00008 0.00000 -0.00674 -0.00674 2.09084 D24 -2.17087 -0.00006 0.00000 -0.00192 -0.00196 -2.17283 D25 2.17087 0.00006 0.00000 0.00192 0.00196 2.17283 D26 -2.01474 -0.00001 0.00000 -0.00482 -0.00477 -2.01951 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09758 0.00008 0.00000 0.00674 0.00674 -2.09084 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01474 0.00001 0.00000 0.00482 0.00477 2.01951 D31 1.12033 0.00002 0.00000 0.03510 0.03509 1.15542 D32 -1.63475 -0.00012 0.00000 0.02744 0.02746 -1.60729 D33 -0.61892 0.00022 0.00000 0.05082 0.05083 -0.56809 D34 2.90919 0.00008 0.00000 0.04316 0.04320 2.95238 D35 3.06632 0.00003 0.00000 0.01894 0.01883 3.08515 D36 0.31124 -0.00011 0.00000 0.01128 0.01120 0.32244 D37 -1.12089 -0.00006 0.00000 -0.03261 -0.03256 -1.15345 D38 -3.06767 -0.00006 0.00000 0.00652 0.00671 -3.06096 D39 0.62508 -0.00035 0.00000 -0.05444 -0.05460 0.57048 D40 1.63425 0.00008 0.00000 -0.02485 -0.02484 1.60941 D41 -0.31253 0.00008 0.00000 0.01427 0.01444 -0.29809 D42 -2.90296 -0.00022 0.00000 -0.04669 -0.04688 -2.94984 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.081646 0.001800 NO RMS Displacement 0.015350 0.001200 NO Predicted change in Energy=-8.171839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247170 0.622199 -2.415599 2 6 0 1.066063 1.303522 -1.226072 3 6 0 0.898232 0.633465 -0.025812 4 6 0 -0.982631 -0.355097 -0.290725 5 6 0 -1.356361 0.030321 -1.567262 6 6 0 -0.643606 -0.371573 -2.681908 7 1 0 -1.969791 0.909519 -1.661143 8 1 0 -0.524426 -1.317445 -0.157148 9 1 0 -1.521738 0.012436 0.562432 10 1 0 0.707514 1.184108 0.876414 11 1 0 1.400849 -0.305540 0.114020 12 1 0 0.706561 2.316182 -1.284188 13 1 0 1.300346 1.165868 -3.340376 14 1 0 1.767646 -0.317089 -2.409585 15 1 0 -0.912432 0.002855 -3.652038 16 1 0 -0.165786 -1.333281 -2.681902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382742 0.000000 3 C 2.415153 1.384835 0.000000 4 C 3.231441 2.796970 2.141280 0.000000 5 C 2.801494 2.757824 2.796970 1.384835 0.000000 6 C 2.152565 2.801494 3.231441 2.415153 1.382742 7 H 3.316715 3.092076 3.313015 2.109925 1.076150 8 H 3.464299 3.246802 2.418109 1.074201 2.120616 9 H 4.111852 3.400347 2.566702 1.074054 2.136180 10 H 3.382945 2.136180 1.074054 2.566702 3.400347 11 H 2.698757 2.120616 1.074201 2.418109 3.246802 12 H 2.107588 1.076150 2.109925 3.313015 3.092076 13 H 1.074066 2.131694 3.381048 4.101913 3.389910 14 H 1.073868 2.125865 2.709577 3.472037 3.254171 15 H 2.564421 3.389910 4.101913 3.381048 2.131694 16 H 2.427193 3.254171 3.472037 2.709577 2.125865 6 7 8 9 10 6 C 0.000000 7 H 2.107588 0.000000 8 H 2.698757 3.051303 0.000000 9 H 3.382945 2.439220 1.811356 0.000000 10 H 4.111852 3.698995 2.973835 2.537905 0.000000 11 H 3.464299 3.998598 2.191841 2.973835 1.811356 12 H 3.316715 3.046909 3.998598 3.698995 2.439220 13 H 2.564421 3.685015 4.430528 4.952420 4.258298 14 H 2.427193 4.004144 3.365677 4.445393 3.765005 15 H 1.074066 2.429755 3.756062 4.258298 4.952420 16 H 1.073868 3.053938 2.550148 3.765005 4.445393 11 12 13 14 15 11 H 0.000000 12 H 3.051303 0.000000 13 H 3.756062 2.429755 0.000000 14 H 2.550148 3.053938 1.812154 0.000000 15 H 4.430528 3.685015 2.519151 2.971343 0.000000 16 H 3.365677 4.004144 2.971343 2.201128 1.812154 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181635 1.207030 1.076283 2 6 0 -0.421134 -0.000058 1.378912 3 6 0 0.181635 -1.208116 1.070640 4 6 0 0.181635 -1.208116 -1.070640 5 6 0 -0.421134 -0.000058 -1.378912 6 6 0 0.181635 1.207030 -1.076283 7 1 0 -1.487532 0.000446 -1.523455 8 1 0 1.253781 -1.269542 -1.095920 9 1 0 -0.329941 -2.131456 -1.268953 10 1 0 -0.329941 -2.131456 1.268953 11 1 0 1.253781 -1.269542 1.095920 12 1 0 -1.487532 0.000446 1.523455 13 1 0 -0.341830 2.126815 1.259575 14 1 0 1.252705 1.280602 1.100564 15 1 0 -0.341830 2.126815 -1.259575 16 1 0 1.252705 1.280602 -1.100564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161342 3.7711961 2.3866381 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7994025132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973976 0.000000 0.000000 -0.226653 Ang= -26.20 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602539847 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002064268 0.002864146 0.002798711 2 6 0.002656771 -0.003235052 -0.000684352 3 6 -0.002356078 -0.000161475 -0.002909189 4 6 0.002042867 0.002150564 -0.002289613 5 6 0.001329583 -0.003932609 -0.000871282 6 6 -0.001810095 0.002997737 0.002834510 7 1 -0.000894226 -0.000651957 -0.000112952 8 1 -0.001161910 -0.000522527 0.000351943 9 1 -0.000311351 -0.000098256 -0.000638077 10 1 0.000387469 0.000269037 -0.000539651 11 1 0.000978348 0.000602371 0.000653391 12 1 0.001038980 0.000364116 0.000159333 13 1 0.000953461 0.000075772 0.000525344 14 1 0.000639918 0.000395569 0.000311150 15 1 -0.000693470 -0.000789837 0.000293380 16 1 -0.000735997 -0.000327597 0.000117357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003932609 RMS 0.001550295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004312681 RMS 0.000929732 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17617 0.00603 0.01411 0.01447 0.01764 Eigenvalues --- 0.02069 0.04121 0.04707 0.05299 0.06276 Eigenvalues --- 0.06420 0.06483 0.06611 0.06696 0.07029 Eigenvalues --- 0.07915 0.08035 0.08150 0.08261 0.08666 Eigenvalues --- 0.09491 0.09877 0.14885 0.14943 0.14998 Eigenvalues --- 0.15759 0.19170 0.26151 0.36024 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36093 Eigenvalues --- 0.36222 0.36369 0.37535 0.39313 0.39858 Eigenvalues --- 0.41547 0.475681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R13 1 0.67177 -0.47929 -0.18608 -0.18608 0.16795 R1 D20 D36 D17 D35 1 0.16795 0.13715 -0.13715 0.10676 -0.10676 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.16795 -0.00180 -0.17617 2 R2 -0.58110 -0.47929 0.00000 0.00603 3 R3 0.00413 -0.00265 -0.00111 0.01411 4 R4 0.00342 -0.00066 0.00000 0.01447 5 R5 -0.06494 -0.18608 -0.00185 0.01764 6 R6 -0.00001 0.02224 0.00000 0.02069 7 R7 0.57696 0.67177 0.00000 0.04121 8 R8 -0.00422 -0.00523 -0.00030 0.04707 9 R9 -0.00351 -0.00316 0.00000 0.05299 10 R10 -0.06494 -0.18608 0.00000 0.06276 11 R11 -0.00351 -0.00316 0.00000 0.06420 12 R12 -0.00422 -0.00523 0.00007 0.06483 13 R13 0.06447 0.16795 0.00000 0.06611 14 R14 -0.00001 0.02224 0.00095 0.06696 15 R15 0.00413 -0.00265 -0.00139 0.07029 16 R16 0.00342 -0.00066 0.00000 0.07915 17 A1 0.10946 0.09791 0.00017 0.08035 18 A2 -0.04251 -0.04383 0.00080 0.08150 19 A3 -0.01858 -0.00896 0.00000 0.08261 20 A4 0.04540 -0.02368 0.00000 0.08666 21 A5 0.00714 0.03786 0.00057 0.09491 22 A6 -0.01667 -0.00006 0.00076 0.09877 23 A7 -0.00038 -0.03997 0.00200 0.14885 24 A8 -0.01021 0.02335 0.00000 0.14943 25 A9 0.01003 0.02500 0.00186 0.14998 26 A10 -0.10637 -0.09709 0.00000 0.15759 27 A11 0.04454 0.04060 0.00000 0.19170 28 A12 0.01949 0.02562 0.00091 0.26151 29 A13 -0.04557 -0.02177 0.00000 0.36024 30 A14 -0.01113 -0.04611 0.00000 0.36030 31 A15 0.01762 0.01552 0.00000 0.36030 32 A16 -0.10637 -0.09709 -0.00001 0.36056 33 A17 -0.01113 -0.04611 0.00000 0.36058 34 A18 -0.04557 -0.02177 0.00000 0.36058 35 A19 0.01949 0.02562 -0.00053 0.36093 36 A20 0.04454 0.04060 -0.00022 0.36222 37 A21 0.01762 0.01552 0.00000 0.36369 38 A22 -0.00038 -0.03997 -0.00026 0.37535 39 A23 0.01003 0.02500 0.00000 0.39313 40 A24 -0.01021 0.02335 0.00041 0.39858 41 A25 0.10946 0.09791 0.00000 0.41547 42 A26 0.04540 -0.02368 -0.00740 0.47568 43 A27 0.00714 0.03786 0.000001000.00000 44 A28 -0.04251 -0.04383 0.000001000.00000 45 A29 -0.01858 -0.00896 0.000001000.00000 46 A30 -0.01667 -0.00006 0.000001000.00000 47 D1 0.05223 0.06971 0.000001000.00000 48 D2 0.05179 0.03899 0.000001000.00000 49 D3 0.16475 0.08850 0.000001000.00000 50 D4 0.16431 0.05778 0.000001000.00000 51 D5 -0.01642 -0.03152 0.000001000.00000 52 D6 -0.01686 -0.06224 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01063 -0.02161 0.000001000.00000 55 D9 0.00000 -0.01655 0.000001000.00000 56 D10 -0.01063 0.02161 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01064 0.00506 0.000001000.00000 59 D13 0.00000 0.01655 0.000001000.00000 60 D14 0.01064 -0.00506 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05823 0.02997 0.000001000.00000 63 D17 0.16936 0.10676 0.000001000.00000 64 D18 -0.01126 -0.07349 0.000001000.00000 65 D19 0.05448 0.06036 0.000001000.00000 66 D20 0.16561 0.13715 0.000001000.00000 67 D21 -0.01501 -0.04310 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00036 -0.00150 0.000001000.00000 70 D24 0.01064 0.00173 0.000001000.00000 71 D25 -0.01064 -0.00173 0.000001000.00000 72 D26 -0.01029 -0.00322 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00036 0.00150 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01029 0.00322 0.000001000.00000 77 D31 -0.05823 -0.02997 0.000001000.00000 78 D32 -0.05448 -0.06036 0.000001000.00000 79 D33 0.01126 0.07349 0.000001000.00000 80 D34 0.01501 0.04310 0.000001000.00000 81 D35 -0.16936 -0.10676 0.000001000.00000 82 D36 -0.16561 -0.13715 0.000001000.00000 83 D37 -0.05223 -0.06971 0.000001000.00000 84 D38 -0.16475 -0.08850 0.000001000.00000 85 D39 0.01642 0.03152 0.000001000.00000 86 D40 -0.05179 -0.03899 0.000001000.00000 87 D41 -0.16431 -0.05778 0.000001000.00000 88 D42 0.01686 0.06224 0.000001000.00000 RFO step: Lambda0=1.842503684D-05 Lambda=-5.01723267D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01293722 RMS(Int)= 0.00015707 Iteration 2 RMS(Cart)= 0.00017457 RMS(Int)= 0.00007350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007350 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00431 0.00000 -0.00333 -0.00333 2.60967 R2 4.06776 0.00237 0.00000 -0.02589 -0.02589 4.04186 R3 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 R4 2.02932 -0.00003 0.00000 0.00075 0.00075 2.03007 R5 2.61696 -0.00261 0.00000 -0.00626 -0.00626 2.61070 R6 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R7 4.04643 0.00017 0.00000 -0.01081 -0.01081 4.03562 R8 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R9 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R10 2.61696 -0.00261 0.00000 -0.00626 -0.00626 2.61070 R11 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R12 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R13 2.61300 -0.00431 0.00000 -0.00333 -0.00333 2.60967 R14 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R15 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 R16 2.02932 -0.00003 0.00000 0.00075 0.00075 2.03007 A1 1.79144 0.00034 0.00000 0.01228 0.01221 1.80366 A2 2.09182 -0.00020 0.00000 -0.00532 -0.00558 2.08624 A3 2.08248 -0.00038 0.00000 -0.00593 -0.00611 2.07637 A4 1.74229 0.00096 0.00000 0.01515 0.01520 1.75749 A5 1.59341 -0.00016 0.00000 0.00733 0.00740 1.60081 A6 2.00818 0.00004 0.00000 -0.00530 -0.00552 2.00265 A7 2.12125 -0.00018 0.00000 0.00006 0.00002 2.12126 A8 2.04987 -0.00001 0.00000 0.00019 0.00020 2.05007 A9 2.05063 0.00009 0.00000 0.00063 0.00065 2.05128 A10 1.79528 0.00063 0.00000 0.00958 0.00951 1.80479 A11 2.09615 -0.00064 0.00000 -0.00813 -0.00822 2.08793 A12 2.07040 0.00012 0.00000 0.00245 0.00238 2.07278 A13 1.75650 0.00052 0.00000 0.00937 0.00945 1.76595 A14 1.59433 0.00002 0.00000 0.00199 0.00199 1.59632 A15 2.00632 -0.00004 0.00000 -0.00461 -0.00467 2.00165 A16 1.79528 0.00063 0.00000 0.00958 0.00951 1.80479 A17 1.59433 0.00002 0.00000 0.00199 0.00199 1.59632 A18 1.75650 0.00052 0.00000 0.00937 0.00945 1.76595 A19 2.07040 0.00012 0.00000 0.00245 0.00238 2.07278 A20 2.09615 -0.00064 0.00000 -0.00813 -0.00822 2.08793 A21 2.00632 -0.00004 0.00000 -0.00461 -0.00467 2.00165 A22 2.12125 -0.00018 0.00000 0.00006 0.00002 2.12126 A23 2.05063 0.00009 0.00000 0.00063 0.00065 2.05128 A24 2.04987 -0.00001 0.00000 0.00019 0.00020 2.05007 A25 1.79144 0.00034 0.00000 0.01228 0.01221 1.80366 A26 1.74229 0.00096 0.00000 0.01515 0.01520 1.75749 A27 1.59341 -0.00016 0.00000 0.00733 0.00740 1.60081 A28 2.09182 -0.00020 0.00000 -0.00532 -0.00558 2.08624 A29 2.08248 -0.00038 0.00000 -0.00593 -0.00611 2.07637 A30 2.00818 0.00004 0.00000 -0.00530 -0.00552 2.00265 D1 1.15345 -0.00098 0.00000 -0.02178 -0.02179 1.13166 D2 -1.60941 -0.00072 0.00000 -0.02451 -0.02451 -1.63392 D3 3.06096 0.00035 0.00000 0.00301 0.00292 3.06387 D4 0.29809 0.00061 0.00000 0.00027 0.00020 0.29829 D5 -0.57048 -0.00088 0.00000 -0.03604 -0.03597 -0.60645 D6 2.94984 -0.00062 0.00000 -0.03877 -0.03869 2.91116 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16106 0.00027 0.00000 0.00448 0.00454 2.16560 D9 -2.10251 0.00038 0.00000 0.00220 0.00224 -2.10028 D10 -2.16106 -0.00027 0.00000 -0.00448 -0.00454 -2.16560 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01962 0.00011 0.00000 -0.00228 -0.00231 2.01731 D13 2.10251 -0.00038 0.00000 -0.00220 -0.00224 2.10028 D14 -2.01962 -0.00011 0.00000 0.00228 0.00231 -2.01731 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.15542 0.00084 0.00000 0.02318 0.02318 -1.13224 D17 -3.08515 0.00004 0.00000 0.00852 0.00858 -3.07657 D18 0.56809 0.00127 0.00000 0.03193 0.03193 0.60002 D19 1.60729 0.00055 0.00000 0.02583 0.02581 1.63310 D20 -0.32244 -0.00024 0.00000 0.01116 0.01121 -0.31123 D21 -2.95238 0.00099 0.00000 0.03457 0.03455 -2.91783 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09084 0.00023 0.00000 0.00460 0.00459 2.09542 D24 -2.17283 0.00025 0.00000 0.00142 0.00137 -2.17146 D25 2.17283 -0.00025 0.00000 -0.00142 -0.00137 2.17146 D26 -2.01951 -0.00002 0.00000 0.00319 0.00321 -2.01630 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09084 -0.00023 0.00000 -0.00460 -0.00459 -2.09542 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01951 0.00002 0.00000 -0.00319 -0.00321 2.01630 D31 1.15542 -0.00084 0.00000 -0.02318 -0.02318 1.13224 D32 -1.60729 -0.00055 0.00000 -0.02583 -0.02581 -1.63310 D33 -0.56809 -0.00127 0.00000 -0.03193 -0.03193 -0.60002 D34 2.95238 -0.00099 0.00000 -0.03457 -0.03455 2.91783 D35 3.08515 -0.00004 0.00000 -0.00852 -0.00858 3.07657 D36 0.32244 0.00024 0.00000 -0.01116 -0.01121 0.31123 D37 -1.15345 0.00098 0.00000 0.02178 0.02179 -1.13166 D38 -3.06096 -0.00035 0.00000 -0.00301 -0.00292 -3.06387 D39 0.57048 0.00088 0.00000 0.03604 0.03597 0.60645 D40 1.60941 0.00072 0.00000 0.02451 0.02451 1.63392 D41 -0.29809 -0.00061 0.00000 -0.00027 -0.00020 -0.29829 D42 -2.94984 0.00062 0.00000 0.03877 0.03869 -2.91116 Item Value Threshold Converged? Maximum Force 0.004313 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.071591 0.001800 NO RMS Displacement 0.012938 0.001200 NO Predicted change in Energy=-2.462353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239433 0.622008 -2.415332 2 6 0 1.077145 1.301884 -1.224311 3 6 0 0.895749 0.632914 -0.029247 4 6 0 -0.980090 -0.353007 -0.293452 5 6 0 -1.361434 0.020192 -1.567776 6 6 0 -0.639307 -0.365438 -2.679946 7 1 0 -1.998391 0.882727 -1.664004 8 1 0 -0.525249 -1.315934 -0.151109 9 1 0 -1.529046 0.013358 0.553697 10 1 0 0.712634 1.191562 0.869430 11 1 0 1.398758 -0.304696 0.119881 12 1 0 0.744445 2.324333 -1.277685 13 1 0 1.306170 1.173159 -3.334655 14 1 0 1.767456 -0.313532 -2.412601 15 1 0 -0.922753 0.001661 -3.648591 16 1 0 -0.167913 -1.330742 -2.685191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380978 0.000000 3 C 2.410734 1.381522 0.000000 4 C 3.221694 2.799532 2.135560 0.000000 5 C 2.800900 2.776215 2.799532 1.381522 0.000000 6 C 2.138862 2.800900 3.221694 2.410734 1.380978 7 H 3.334063 3.134956 3.333300 2.107697 1.076541 8 H 3.463586 3.251523 2.414973 1.074416 2.119288 9 H 4.104883 3.407909 2.569690 1.073890 2.128096 10 H 3.375140 2.128096 1.073890 2.569690 3.407909 11 H 2.703973 2.119288 1.074416 2.414973 3.251523 12 H 2.106458 1.076541 2.107697 3.333300 3.134956 13 H 1.073954 2.126635 3.374320 4.099400 3.401074 14 H 1.074267 2.120879 2.708507 3.470066 3.258076 15 H 2.565308 3.401074 4.099400 3.374320 2.126635 16 H 2.422122 3.258076 3.470066 2.708507 2.120879 6 7 8 9 10 6 C 0.000000 7 H 2.106458 0.000000 8 H 2.703973 3.048460 0.000000 9 H 3.375140 2.427815 1.808695 0.000000 10 H 4.104883 3.723349 2.976809 2.552054 0.000000 11 H 3.463586 4.016571 2.190398 2.976809 1.808695 12 H 3.334063 3.122599 4.016571 3.723349 2.427815 13 H 2.565308 3.714237 4.436738 4.950038 4.245817 14 H 2.422122 4.021572 3.372781 4.446651 3.761606 15 H 1.073954 2.423193 3.758517 4.245817 4.950038 16 H 1.074267 3.048429 2.559195 3.761606 4.446651 11 12 13 14 15 11 H 0.000000 12 H 3.048460 0.000000 13 H 3.758517 2.423193 0.000000 14 H 2.559195 3.048429 1.809204 0.000000 15 H 4.436738 3.714237 2.537530 2.977288 0.000000 16 H 3.372781 4.021572 2.977288 2.203333 1.809204 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178997 1.205151 1.069431 2 6 0 -0.415023 -0.000123 1.388108 3 6 0 0.178997 -1.205583 1.067780 4 6 0 0.178997 -1.205583 -1.067780 5 6 0 -0.415023 -0.000123 -1.388108 6 6 0 0.178997 1.205151 -1.069431 7 1 0 -1.477541 0.000530 -1.561299 8 1 0 1.250670 -1.277251 -1.095199 9 1 0 -0.337397 -2.123847 -1.276027 10 1 0 -0.337397 -2.123847 1.276027 11 1 0 1.250670 -1.277251 1.095199 12 1 0 -1.477541 0.000530 1.561299 13 1 0 -0.343598 2.121959 1.268765 14 1 0 1.250032 1.281935 1.101667 15 1 0 -0.343598 2.121959 -1.268765 16 1 0 1.250032 1.281935 -1.101667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388677 3.7659497 2.3853394 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9576950381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000282 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602786551 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068105 0.000734173 -0.000469242 2 6 0.000222366 -0.000186564 -0.000218133 3 6 -0.000002350 -0.000061444 0.000455711 4 6 -0.000047935 -0.000085403 0.000449291 5 6 0.000077952 -0.000262467 -0.000238473 6 6 -0.000530449 0.000419580 -0.000553546 7 1 0.000052447 -0.000156298 0.000106598 8 1 -0.000163707 0.000023086 0.000063736 9 1 0.000082113 0.000068311 0.000104356 10 1 -0.000122681 -0.000039326 0.000075512 11 1 0.000056335 0.000138738 0.000094728 12 1 0.000075111 -0.000144386 0.000109790 13 1 0.000414619 -0.000092560 -0.000046643 14 1 -0.000317686 -0.000141643 0.000053745 15 1 -0.000139977 -0.000384050 -0.000124756 16 1 0.000275737 0.000170254 0.000137326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734173 RMS 0.000250490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535135 RMS 0.000178576 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17187 0.00600 0.01425 0.01535 0.01689 Eigenvalues --- 0.02065 0.04147 0.04672 0.05328 0.06282 Eigenvalues --- 0.06468 0.06507 0.06650 0.06722 0.07195 Eigenvalues --- 0.07883 0.08033 0.08278 0.08365 0.08688 Eigenvalues --- 0.09582 0.09928 0.14544 0.14956 0.14958 Eigenvalues --- 0.15916 0.19249 0.25863 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36091 Eigenvalues --- 0.36235 0.36369 0.37476 0.39336 0.39870 Eigenvalues --- 0.41568 0.481651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R13 1 0.65585 -0.49787 -0.18148 -0.18148 0.17133 R1 D20 D36 D17 D35 1 0.17133 0.13633 -0.13633 0.11188 -0.11188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.17133 -0.00039 -0.17187 2 R2 -0.58025 -0.49787 0.00000 0.00600 3 R3 0.00415 -0.00238 0.00000 0.01425 4 R4 0.00345 -0.00074 -0.00021 0.01535 5 R5 -0.06470 -0.18148 -0.00005 0.01689 6 R6 0.00000 0.02208 0.00000 0.02065 7 R7 0.57854 0.65585 0.00000 0.04147 8 R8 -0.00419 -0.00489 0.00006 0.04672 9 R9 -0.00349 -0.00418 0.00000 0.05328 10 R10 -0.06470 -0.18148 0.00000 0.06282 11 R11 -0.00349 -0.00418 0.00000 0.06468 12 R12 -0.00419 -0.00489 0.00014 0.06507 13 R13 0.06450 0.17133 0.00000 0.06650 14 R14 0.00000 0.02208 0.00008 0.06722 15 R15 0.00415 -0.00238 -0.00011 0.07195 16 R16 0.00345 -0.00074 0.00000 0.07883 17 A1 0.10885 0.09742 0.00014 0.08033 18 A2 -0.04542 -0.04108 0.00000 0.08278 19 A3 -0.02073 -0.01504 -0.00040 0.08365 20 A4 0.04618 -0.01783 0.00000 0.08688 21 A5 0.00823 0.03787 0.00002 0.09582 22 A6 -0.01830 -0.00380 0.00005 0.09928 23 A7 -0.00017 -0.04221 0.00063 0.14544 24 A8 -0.00994 0.02447 0.00009 0.14956 25 A9 0.00989 0.02399 0.00000 0.14958 26 A10 -0.10754 -0.09760 0.00000 0.15916 27 A11 0.04631 0.04405 0.00000 0.19249 28 A12 0.02069 0.02579 0.00103 0.25863 29 A13 -0.04611 -0.03073 -0.00003 0.36025 30 A14 -0.00979 -0.03680 0.00000 0.36030 31 A15 0.01849 0.01574 0.00000 0.36030 32 A16 -0.10754 -0.09760 -0.00006 0.36056 33 A17 -0.00979 -0.03680 0.00000 0.36058 34 A18 -0.04611 -0.03073 0.00000 0.36058 35 A19 0.02069 0.02579 0.00004 0.36091 36 A20 0.04631 0.04405 -0.00006 0.36235 37 A21 0.01849 0.01574 0.00000 0.36369 38 A22 -0.00017 -0.04221 -0.00051 0.37476 39 A23 0.00989 0.02399 0.00000 0.39336 40 A24 -0.00994 0.02447 0.00021 0.39870 41 A25 0.10885 0.09742 0.00000 0.41568 42 A26 0.04618 -0.01783 0.00077 0.48165 43 A27 0.00823 0.03787 0.000001000.00000 44 A28 -0.04542 -0.04108 0.000001000.00000 45 A29 -0.02073 -0.01504 0.000001000.00000 46 A30 -0.01830 -0.00380 0.000001000.00000 47 D1 0.05353 0.07281 0.000001000.00000 48 D2 0.05215 0.04846 0.000001000.00000 49 D3 0.16528 0.09921 0.000001000.00000 50 D4 0.16390 0.07485 0.000001000.00000 51 D5 -0.01481 -0.02585 0.000001000.00000 52 D6 -0.01619 -0.05020 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01151 -0.01467 0.000001000.00000 55 D9 0.00031 -0.01230 0.000001000.00000 56 D10 -0.01151 0.01467 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01120 0.00237 0.000001000.00000 59 D13 -0.00031 0.01230 0.000001000.00000 60 D14 0.01120 -0.00237 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05608 0.02594 0.000001000.00000 63 D17 0.16711 0.11188 0.000001000.00000 64 D18 -0.01268 -0.06730 0.000001000.00000 65 D19 0.05339 0.05040 0.000001000.00000 66 D20 0.16441 0.13633 0.000001000.00000 67 D21 -0.01538 -0.04285 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00070 -0.00016 0.000001000.00000 70 D24 0.01177 0.00372 0.000001000.00000 71 D25 -0.01177 -0.00372 0.000001000.00000 72 D26 -0.01106 -0.00389 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00070 0.00016 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01106 0.00389 0.000001000.00000 77 D31 -0.05608 -0.02594 0.000001000.00000 78 D32 -0.05339 -0.05040 0.000001000.00000 79 D33 0.01268 0.06730 0.000001000.00000 80 D34 0.01538 0.04285 0.000001000.00000 81 D35 -0.16711 -0.11188 0.000001000.00000 82 D36 -0.16441 -0.13633 0.000001000.00000 83 D37 -0.05353 -0.07281 0.000001000.00000 84 D38 -0.16528 -0.09921 0.000001000.00000 85 D39 0.01481 0.02585 0.000001000.00000 86 D40 -0.05215 -0.04846 0.000001000.00000 87 D41 -0.16390 -0.07485 0.000001000.00000 88 D42 0.01619 0.05020 0.000001000.00000 RFO step: Lambda0=8.761237295D-07 Lambda=-1.48922478D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231536 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60967 0.00027 0.00000 0.00163 0.00163 2.61130 R2 4.04186 0.00044 0.00000 -0.00240 -0.00240 4.03947 R3 2.02948 0.00002 0.00000 0.00011 0.00011 2.02959 R4 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R5 2.61070 0.00054 0.00000 0.00098 0.00098 2.61168 R6 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R7 4.03562 0.00001 0.00000 -0.00040 -0.00040 4.03522 R8 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R9 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03021 R10 2.61070 0.00054 0.00000 0.00098 0.00098 2.61168 R11 2.03035 -0.00008 0.00000 -0.00014 -0.00014 2.03021 R12 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R13 2.60967 0.00027 0.00000 0.00163 0.00163 2.61130 R14 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R15 2.02948 0.00002 0.00000 0.00011 0.00011 2.02959 R16 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 A1 1.80366 -0.00007 0.00000 0.00129 0.00129 1.80495 A2 2.08624 0.00010 0.00000 0.00052 0.00052 2.08675 A3 2.07637 -0.00004 0.00000 -0.00065 -0.00065 2.07572 A4 1.75749 0.00029 0.00000 0.00258 0.00258 1.76007 A5 1.60081 -0.00027 0.00000 -0.00203 -0.00203 1.59878 A6 2.00265 -0.00004 0.00000 -0.00094 -0.00094 2.00172 A7 2.12126 0.00048 0.00000 0.00119 0.00119 2.12245 A8 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05002 A9 2.05128 -0.00027 0.00000 -0.00070 -0.00070 2.05057 A10 1.80479 -0.00001 0.00000 0.00096 0.00095 1.80575 A11 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A12 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A13 1.76595 0.00001 0.00000 -0.00034 -0.00034 1.76561 A14 1.59632 -0.00002 0.00000 -0.00109 -0.00109 1.59523 A15 2.00165 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A16 1.80479 -0.00001 0.00000 0.00096 0.00095 1.80575 A17 1.59632 -0.00002 0.00000 -0.00109 -0.00109 1.59523 A18 1.76595 0.00001 0.00000 -0.00034 -0.00034 1.76561 A19 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A20 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A21 2.00165 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A22 2.12126 0.00048 0.00000 0.00119 0.00119 2.12245 A23 2.05128 -0.00027 0.00000 -0.00070 -0.00070 2.05057 A24 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05002 A25 1.80366 -0.00007 0.00000 0.00129 0.00129 1.80495 A26 1.75749 0.00029 0.00000 0.00258 0.00258 1.76007 A27 1.60081 -0.00027 0.00000 -0.00203 -0.00203 1.59878 A28 2.08624 0.00010 0.00000 0.00052 0.00052 2.08675 A29 2.07637 -0.00004 0.00000 -0.00065 -0.00065 2.07572 A30 2.00265 -0.00004 0.00000 -0.00094 -0.00094 2.00172 D1 1.13166 -0.00019 0.00000 -0.00291 -0.00292 1.12874 D2 -1.63392 -0.00016 0.00000 -0.00403 -0.00403 -1.63795 D3 3.06387 0.00017 0.00000 0.00143 0.00143 3.06530 D4 0.29829 0.00020 0.00000 0.00032 0.00032 0.29861 D5 -0.60645 0.00019 0.00000 -0.00106 -0.00106 -0.60750 D6 2.91116 0.00021 0.00000 -0.00217 -0.00217 2.90899 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16560 0.00021 0.00000 0.00214 0.00215 2.16775 D9 -2.10028 0.00014 0.00000 0.00105 0.00105 -2.09923 D10 -2.16560 -0.00021 0.00000 -0.00214 -0.00215 -2.16775 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01731 -0.00007 0.00000 -0.00110 -0.00110 2.01621 D13 2.10028 -0.00014 0.00000 -0.00105 -0.00105 2.09923 D14 -2.01731 0.00007 0.00000 0.00110 0.00110 -2.01621 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13224 0.00016 0.00000 0.00309 0.00309 -1.12915 D17 -3.07657 0.00013 0.00000 0.00281 0.00281 -3.07376 D18 0.60002 0.00013 0.00000 0.00258 0.00258 0.60260 D19 1.63310 0.00015 0.00000 0.00433 0.00433 1.63743 D20 -0.31123 0.00012 0.00000 0.00406 0.00406 -0.30717 D21 -2.91783 0.00012 0.00000 0.00383 0.00383 -2.91400 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09542 0.00000 0.00000 0.00056 0.00056 2.09598 D24 -2.17146 -0.00004 0.00000 -0.00030 -0.00030 -2.17176 D25 2.17146 0.00004 0.00000 0.00030 0.00030 2.17176 D26 -2.01630 0.00005 0.00000 0.00085 0.00085 -2.01545 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09542 0.00000 0.00000 -0.00056 -0.00056 -2.09598 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01630 -0.00005 0.00000 -0.00085 -0.00085 2.01545 D31 1.13224 -0.00016 0.00000 -0.00309 -0.00309 1.12915 D32 -1.63310 -0.00015 0.00000 -0.00433 -0.00433 -1.63743 D33 -0.60002 -0.00013 0.00000 -0.00258 -0.00258 -0.60260 D34 2.91783 -0.00012 0.00000 -0.00383 -0.00383 2.91400 D35 3.07657 -0.00013 0.00000 -0.00281 -0.00281 3.07376 D36 0.31123 -0.00012 0.00000 -0.00406 -0.00406 0.30717 D37 -1.13166 0.00019 0.00000 0.00291 0.00292 -1.12874 D38 -3.06387 -0.00017 0.00000 -0.00143 -0.00143 -3.06530 D39 0.60645 -0.00019 0.00000 0.00106 0.00106 0.60750 D40 1.63392 0.00016 0.00000 0.00403 0.00403 1.63795 D41 -0.29829 -0.00020 0.00000 -0.00032 -0.00032 -0.29861 D42 -2.91116 -0.00021 0.00000 0.00217 0.00217 -2.90899 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.010572 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-7.010999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238709 0.622387 -2.416731 2 6 0 1.078692 1.301687 -1.224077 3 6 0 0.895505 0.632962 -0.028551 4 6 0 -0.980147 -0.352861 -0.292730 5 6 0 -1.362166 0.018798 -1.567863 6 6 0 -0.638917 -0.364474 -2.681188 7 1 0 -2.002670 0.878666 -1.663900 8 1 0 -0.524565 -1.315102 -0.148706 9 1 0 -1.529088 0.014235 0.554272 10 1 0 0.711821 1.192034 0.869896 11 1 0 1.397189 -0.305048 0.121966 12 1 0 0.750040 2.325461 -1.276191 13 1 0 1.308197 1.174100 -3.335584 14 1 0 1.764925 -0.314224 -2.414787 15 1 0 -0.924416 0.000662 -3.650039 16 1 0 -0.165502 -1.328836 -2.686681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 C 2.412738 1.382039 0.000000 4 C 3.222702 2.800671 2.135347 0.000000 5 C 2.801686 2.778810 2.800671 1.382039 0.000000 6 C 2.137595 2.801686 3.222702 2.412738 1.381839 7 H 3.337509 3.141207 3.336788 2.107681 1.076495 8 H 3.465102 3.251836 2.413708 1.074340 2.120111 9 H 4.105777 3.408896 2.569271 1.074015 2.128695 10 H 3.376985 2.128695 1.074015 2.569271 3.408896 11 H 2.707440 2.120111 1.074340 2.413708 3.251836 12 H 2.107152 1.076495 2.107681 3.336788 3.141207 13 H 1.074014 2.127772 3.376331 4.102084 3.404468 14 H 1.074313 2.121291 2.710567 3.469876 3.256821 15 H 2.566456 3.404468 4.102084 3.376331 2.127772 16 H 2.419081 3.256821 3.469876 2.710567 2.121291 6 7 8 9 10 6 C 0.000000 7 H 2.107152 0.000000 8 H 2.707440 3.048479 0.000000 9 H 3.376985 2.427305 1.808420 0.000000 10 H 4.105777 3.726497 2.975219 2.551176 0.000000 11 H 3.465102 4.018649 2.187832 2.975219 1.808420 12 H 3.337509 3.133839 4.018649 3.726497 2.427305 13 H 2.566456 3.720705 4.439744 4.952419 4.247593 14 H 2.419081 4.022635 3.373224 4.446765 3.763905 15 H 1.074014 2.424514 3.761708 4.247593 4.952419 16 H 1.074313 3.048661 2.563285 3.763905 4.446765 11 12 13 14 15 11 H 0.000000 12 H 3.048479 0.000000 13 H 3.761708 2.424514 0.000000 14 H 2.563285 3.048661 1.808750 0.000000 15 H 4.439744 3.720705 2.541732 2.976165 0.000000 16 H 3.373224 4.022635 2.976165 2.197707 1.808750 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178557 1.206264 1.068797 2 6 0 -0.414132 -0.000140 1.389405 3 6 0 0.178557 -1.206474 1.067674 4 6 0 0.178557 -1.206474 -1.067674 5 6 0 -0.414132 -0.000140 -1.389405 6 6 0 0.178557 1.206264 -1.068797 7 1 0 -1.475890 0.000125 -1.566919 8 1 0 1.250056 -1.279996 -1.093916 9 1 0 -0.338740 -2.124452 -1.275588 10 1 0 -0.338740 -2.124452 1.275588 11 1 0 1.250056 -1.279996 1.093916 12 1 0 -1.475890 0.000125 1.566919 13 1 0 -0.342999 2.123136 1.270866 14 1 0 1.249683 1.283283 1.098853 15 1 0 -0.342999 2.123136 -1.270866 16 1 0 1.249683 1.283283 -1.098853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342497 3.7649596 2.3827905 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8811516251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602794686 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030241 0.000650470 0.000177193 2 6 0.000161752 -0.000465163 -0.000169617 3 6 0.000177163 0.000165899 -0.000087515 4 6 -0.000211750 -0.000038509 -0.000142292 5 6 0.000326283 -0.000378687 -0.000146444 6 6 -0.000582496 0.000328422 0.000090892 7 1 0.000142454 -0.000040532 0.000063458 8 1 -0.000125407 -0.000008559 -0.000015372 9 1 0.000036763 0.000035991 -0.000032972 10 1 -0.000041991 -0.000005400 -0.000044064 11 1 0.000078393 0.000098556 0.000013333 12 1 -0.000058287 -0.000146039 0.000035184 13 1 0.000290759 -0.000024345 0.000040074 14 1 -0.000236253 -0.000062809 0.000092001 15 1 -0.000146879 -0.000254363 -0.000021566 16 1 0.000159257 0.000145067 0.000147707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650470 RMS 0.000203511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460776 RMS 0.000116403 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16828 0.00600 0.01366 0.01423 0.01858 Eigenvalues --- 0.02064 0.04142 0.04999 0.05320 0.06285 Eigenvalues --- 0.06392 0.06466 0.06654 0.06842 0.07188 Eigenvalues --- 0.07867 0.07879 0.08183 0.08286 0.08697 Eigenvalues --- 0.09585 0.09896 0.13355 0.14967 0.14969 Eigenvalues --- 0.15932 0.19265 0.24769 0.36026 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36097 Eigenvalues --- 0.36241 0.36369 0.37241 0.39338 0.39855 Eigenvalues --- 0.41576 0.492871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R13 1 0.66010 -0.49466 -0.18345 -0.18345 0.16714 R1 D20 D36 D17 D35 1 0.16714 0.12466 -0.12466 0.10577 -0.10577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.16714 -0.00016 -0.16828 2 R2 -0.58007 -0.49466 0.00000 0.00600 3 R3 0.00416 -0.00267 0.00020 0.01366 4 R4 0.00346 -0.00146 0.00000 0.01423 5 R5 -0.06464 -0.18345 -0.00011 0.01858 6 R6 0.00000 0.02133 0.00000 0.02064 7 R7 0.57894 0.66010 0.00000 0.04142 8 R8 -0.00418 -0.00546 0.00013 0.04999 9 R9 -0.00348 -0.00474 0.00000 0.05320 10 R10 -0.06464 -0.18345 0.00000 0.06285 11 R11 -0.00348 -0.00474 0.00010 0.06392 12 R12 -0.00418 -0.00546 0.00000 0.06466 13 R13 0.06451 0.16714 0.00000 0.06654 14 R14 0.00000 0.02133 0.00013 0.06842 15 R15 0.00416 -0.00267 -0.00001 0.07188 16 R16 0.00346 -0.00146 -0.00014 0.07867 17 A1 0.10860 0.09329 0.00000 0.07879 18 A2 -0.04576 -0.04126 -0.00007 0.08183 19 A3 -0.02072 -0.01517 0.00000 0.08286 20 A4 0.04623 -0.02165 0.00000 0.08697 21 A5 0.00842 0.04373 -0.00002 0.09585 22 A6 -0.01834 -0.00239 0.00008 0.09896 23 A7 -0.00011 -0.04287 0.00044 0.13355 24 A8 -0.00989 0.02332 0.00000 0.14967 25 A9 0.00986 0.02400 0.00001 0.14969 26 A10 -0.10774 -0.10195 0.00000 0.15932 27 A11 0.04634 0.04530 0.00000 0.19265 28 A12 0.02064 0.02285 0.00051 0.24769 29 A13 -0.04616 -0.03147 0.00000 0.36026 30 A14 -0.00945 -0.02999 0.00000 0.36030 31 A15 0.01843 0.01668 0.00000 0.36030 32 A16 -0.10774 -0.10195 -0.00001 0.36056 33 A17 -0.00945 -0.02999 0.00000 0.36058 34 A18 -0.04616 -0.03147 0.00000 0.36058 35 A19 0.02064 0.02285 -0.00004 0.36097 36 A20 0.04634 0.04530 -0.00010 0.36241 37 A21 0.01843 0.01668 0.00000 0.36369 38 A22 -0.00011 -0.04287 -0.00031 0.37241 39 A23 0.00986 0.02400 0.00000 0.39338 40 A24 -0.00989 0.02332 0.00011 0.39855 41 A25 0.10860 0.09329 0.00000 0.41576 42 A26 0.04623 -0.02165 -0.00068 0.49287 43 A27 0.00842 0.04373 0.000001000.00000 44 A28 -0.04576 -0.04126 0.000001000.00000 45 A29 -0.02072 -0.01517 0.000001000.00000 46 A30 -0.01834 -0.00239 0.000001000.00000 47 D1 0.05379 0.08216 0.000001000.00000 48 D2 0.05221 0.06314 0.000001000.00000 49 D3 0.16551 0.10094 0.000001000.00000 50 D4 0.16392 0.08191 0.000001000.00000 51 D5 -0.01449 -0.02082 0.000001000.00000 52 D6 -0.01608 -0.03984 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01174 -0.01776 0.000001000.00000 55 D9 0.00049 -0.01299 0.000001000.00000 56 D10 -0.01174 0.01776 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01125 0.00476 0.000001000.00000 59 D13 -0.00049 0.01299 0.000001000.00000 60 D14 0.01125 -0.00476 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05549 0.01643 0.000001000.00000 63 D17 0.16673 0.10577 0.000001000.00000 64 D18 -0.01309 -0.07237 0.000001000.00000 65 D19 0.05303 0.03532 0.000001000.00000 66 D20 0.16427 0.12466 0.000001000.00000 67 D21 -0.01555 -0.05348 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00077 -0.00193 0.000001000.00000 70 D24 0.01192 0.00447 0.000001000.00000 71 D25 -0.01192 -0.00447 0.000001000.00000 72 D26 -0.01115 -0.00641 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00077 0.00193 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01115 0.00641 0.000001000.00000 77 D31 -0.05549 -0.01643 0.000001000.00000 78 D32 -0.05303 -0.03532 0.000001000.00000 79 D33 0.01309 0.07237 0.000001000.00000 80 D34 0.01555 0.05348 0.000001000.00000 81 D35 -0.16673 -0.10577 0.000001000.00000 82 D36 -0.16427 -0.12466 0.000001000.00000 83 D37 -0.05379 -0.08216 0.000001000.00000 84 D38 -0.16551 -0.10094 0.000001000.00000 85 D39 0.01449 0.02082 0.000001000.00000 86 D40 -0.05221 -0.06314 0.000001000.00000 87 D41 -0.16392 -0.08191 0.000001000.00000 88 D42 0.01608 0.03984 0.000001000.00000 RFO step: Lambda0=1.615923956D-07 Lambda=-8.39658159D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182813 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00046 0.00000 -0.00120 -0.00120 2.61010 R2 4.03947 0.00032 0.00000 0.00295 0.00295 4.04242 R3 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 R4 2.03016 -0.00006 0.00000 -0.00015 -0.00015 2.03001 R5 2.61168 -0.00022 0.00000 -0.00087 -0.00087 2.61081 R6 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R7 4.03522 0.00014 0.00000 0.00295 0.00295 4.03817 R8 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R9 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R10 2.61168 -0.00022 0.00000 -0.00087 -0.00087 2.61081 R11 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R12 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R13 2.61130 -0.00046 0.00000 -0.00120 -0.00120 2.61010 R14 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R15 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 R16 2.03016 -0.00006 0.00000 -0.00015 -0.00015 2.03001 A1 1.80495 -0.00003 0.00000 -0.00006 -0.00006 1.80489 A2 2.08675 0.00003 0.00000 0.00070 0.00070 2.08745 A3 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07499 A4 1.76007 0.00018 0.00000 0.00226 0.00226 1.76232 A5 1.59878 -0.00014 0.00000 -0.00230 -0.00230 1.59648 A6 2.00172 0.00001 0.00000 -0.00001 -0.00001 2.00171 A7 2.12245 0.00017 0.00000 0.00047 0.00047 2.12292 A8 2.05002 -0.00009 0.00000 0.00059 0.00059 2.05060 A9 2.05057 -0.00008 0.00000 0.00030 0.00029 2.05087 A10 1.80575 -0.00001 0.00000 -0.00009 -0.00009 1.80566 A11 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A12 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07388 A13 1.76561 0.00001 0.00000 -0.00055 -0.00055 1.76506 A14 1.59523 0.00005 0.00000 0.00055 0.00055 1.59577 A15 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00110 A16 1.80575 -0.00001 0.00000 -0.00009 -0.00009 1.80566 A17 1.59523 0.00005 0.00000 0.00055 0.00055 1.59577 A18 1.76561 0.00001 0.00000 -0.00055 -0.00055 1.76506 A19 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07388 A20 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A21 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00110 A22 2.12245 0.00017 0.00000 0.00047 0.00047 2.12292 A23 2.05057 -0.00008 0.00000 0.00030 0.00029 2.05087 A24 2.05002 -0.00009 0.00000 0.00059 0.00059 2.05060 A25 1.80495 -0.00003 0.00000 -0.00006 -0.00006 1.80489 A26 1.76007 0.00018 0.00000 0.00226 0.00226 1.76232 A27 1.59878 -0.00014 0.00000 -0.00230 -0.00230 1.59648 A28 2.08675 0.00003 0.00000 0.00070 0.00070 2.08745 A29 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07499 A30 2.00172 0.00001 0.00000 -0.00001 -0.00001 2.00171 D1 1.12874 -0.00006 0.00000 -0.00010 -0.00009 1.12865 D2 -1.63795 -0.00004 0.00000 -0.00421 -0.00421 -1.64216 D3 3.06530 0.00016 0.00000 0.00300 0.00300 3.06831 D4 0.29861 0.00018 0.00000 -0.00111 -0.00111 0.29749 D5 -0.60750 0.00014 0.00000 0.00292 0.00292 -0.60458 D6 2.90899 0.00016 0.00000 -0.00119 -0.00120 2.90779 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16775 0.00010 0.00000 0.00169 0.00169 2.16944 D9 -2.09923 0.00010 0.00000 0.00144 0.00144 -2.09779 D10 -2.16775 -0.00010 0.00000 -0.00169 -0.00169 -2.16944 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01621 0.00000 0.00000 -0.00025 -0.00025 2.01596 D13 2.09923 -0.00010 0.00000 -0.00144 -0.00144 2.09779 D14 -2.01621 0.00000 0.00000 0.00025 0.00025 -2.01596 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12915 0.00005 0.00000 0.00011 0.00011 -1.12904 D17 -3.07376 0.00005 0.00000 0.00102 0.00102 -3.07274 D18 0.60260 0.00009 0.00000 0.00084 0.00084 0.60345 D19 1.63743 0.00003 0.00000 0.00428 0.00428 1.64172 D20 -0.30717 0.00003 0.00000 0.00519 0.00519 -0.30198 D21 -2.91400 0.00008 0.00000 0.00502 0.00502 -2.90898 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09598 -0.00001 0.00000 0.00057 0.00057 2.09655 D24 -2.17176 0.00001 0.00000 0.00062 0.00062 -2.17113 D25 2.17176 -0.00001 0.00000 -0.00062 -0.00062 2.17113 D26 -2.01545 -0.00001 0.00000 -0.00005 -0.00005 -2.01550 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09598 0.00001 0.00000 -0.00057 -0.00057 -2.09655 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01545 0.00001 0.00000 0.00005 0.00005 2.01550 D31 1.12915 -0.00005 0.00000 -0.00011 -0.00011 1.12904 D32 -1.63743 -0.00003 0.00000 -0.00428 -0.00428 -1.64172 D33 -0.60260 -0.00009 0.00000 -0.00084 -0.00084 -0.60345 D34 2.91400 -0.00008 0.00000 -0.00502 -0.00502 2.90898 D35 3.07376 -0.00005 0.00000 -0.00102 -0.00102 3.07274 D36 0.30717 -0.00003 0.00000 -0.00519 -0.00519 0.30198 D37 -1.12874 0.00006 0.00000 0.00010 0.00009 -1.12865 D38 -3.06530 -0.00016 0.00000 -0.00300 -0.00300 -3.06831 D39 0.60750 -0.00014 0.00000 -0.00292 -0.00292 0.60458 D40 1.63795 0.00004 0.00000 0.00421 0.00421 1.64216 D41 -0.29861 -0.00018 0.00000 0.00111 0.00111 -0.29749 D42 -2.90899 -0.00016 0.00000 0.00119 0.00120 -2.90779 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.008190 0.001800 NO RMS Displacement 0.001828 0.001200 NO Predicted change in Energy=-4.117080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239018 0.623457 -2.416605 2 6 0 1.079278 1.301774 -1.224090 3 6 0 0.896351 0.633162 -0.028992 4 6 0 -0.980673 -0.353382 -0.293364 5 6 0 -1.362552 0.018374 -1.568013 6 6 0 -0.639980 -0.364125 -2.681255 7 1 0 -2.006284 0.875754 -1.663941 8 1 0 -0.525714 -1.315806 -0.148969 9 1 0 -1.529279 0.014404 0.553487 10 1 0 0.711958 1.192375 0.869157 11 1 0 1.398442 -0.304490 0.122042 12 1 0 0.754374 2.326727 -1.275112 13 1 0 1.311177 1.175146 -3.335192 14 1 0 1.762960 -0.314335 -2.414072 15 1 0 -0.926968 -0.001199 -3.650426 16 1 0 -0.164500 -1.327388 -2.685548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381204 0.000000 3 C 2.412097 1.381580 0.000000 4 C 3.223258 2.801641 2.136909 0.000000 5 C 2.802570 2.779916 2.801641 1.381580 0.000000 6 C 2.139156 2.802570 3.223258 2.412097 1.381204 7 H 3.340979 3.145736 3.340239 2.107400 1.076426 8 H 3.466582 3.253247 2.415603 1.074289 2.119910 9 H 4.105589 3.409057 2.570179 1.073961 2.128045 10 H 3.376047 2.128045 1.073961 2.570179 3.409057 11 H 2.707624 2.119910 1.074289 2.415603 3.253247 12 H 2.106897 1.076426 2.107400 3.340239 3.145736 13 H 1.073950 2.127572 3.375912 4.103863 3.407326 14 H 1.074233 2.120209 2.708758 3.467917 3.255048 15 H 2.569825 3.407326 4.103863 3.375912 2.127572 16 H 2.418261 3.255048 3.467917 2.708758 2.120209 6 7 8 9 10 6 C 0.000000 7 H 2.106897 0.000000 8 H 2.707624 3.047976 0.000000 9 H 3.376047 2.426199 1.808326 0.000000 10 H 4.105589 3.729032 2.976472 2.551550 0.000000 11 H 3.466582 4.021799 2.190567 2.976472 1.808326 12 H 3.340979 3.142888 4.021799 3.729032 2.426199 13 H 2.569825 3.726697 4.441962 4.953517 4.246871 14 H 2.418261 4.023209 3.372190 4.444470 3.762230 15 H 1.073950 2.424891 3.761569 4.246871 4.953517 16 H 1.074233 3.047898 2.562195 3.762230 4.444470 11 12 13 14 15 11 H 0.000000 12 H 3.047976 0.000000 13 H 3.761569 2.424891 0.000000 14 H 2.562195 3.047898 1.808625 0.000000 15 H 4.441962 3.726697 2.548030 2.976968 0.000000 16 H 3.372190 4.023209 2.976968 2.194328 1.808625 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178340 1.205983 1.069578 2 6 0 -0.413849 0.000001 1.389958 3 6 0 0.178340 -1.206113 1.068454 4 6 0 0.178340 -1.206113 -1.068454 5 6 0 -0.413849 0.000001 -1.389958 6 6 0 0.178340 1.205983 -1.069578 7 1 0 -1.474865 0.000140 -1.571444 8 1 0 1.249713 -1.280526 -1.095283 9 1 0 -0.339798 -2.123688 -1.275775 10 1 0 -0.339798 -2.123688 1.275775 11 1 0 1.249713 -1.280526 1.095283 12 1 0 -1.474865 0.000140 1.571444 13 1 0 -0.341585 2.123182 1.274015 14 1 0 1.249548 1.281668 1.097164 15 1 0 -0.341585 2.123182 -1.274015 16 1 0 1.249548 1.281668 -1.097164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369883 3.7609552 2.3815285 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8727942404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000119 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602798676 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212016 0.000352892 -0.000117262 2 6 0.000297973 0.000053898 -0.000168088 3 6 -0.000075827 -0.000059191 0.000298765 4 6 0.000024255 -0.000006589 0.000312861 5 6 -0.000169014 -0.000191546 -0.000233861 6 6 -0.000375873 0.000043903 -0.000200064 7 1 0.000256178 0.000112150 0.000063066 8 1 0.000014207 0.000019470 -0.000012269 9 1 -0.000009585 -0.000010760 0.000015636 10 1 0.000010534 -0.000000185 0.000018470 11 1 -0.000020840 0.000001050 -0.000017205 12 1 -0.000243799 -0.000150633 -0.000007354 13 1 0.000158682 -0.000015266 -0.000009241 14 1 -0.000174710 -0.000096353 0.000025018 15 1 -0.000071793 -0.000136401 -0.000041702 16 1 0.000167596 0.000083560 0.000073230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375873 RMS 0.000151519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284348 RMS 0.000079838 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16675 0.00600 0.01422 0.01501 0.02060 Eigenvalues --- 0.02225 0.04137 0.04512 0.05317 0.06019 Eigenvalues --- 0.06289 0.06467 0.06588 0.06654 0.07222 Eigenvalues --- 0.07616 0.07875 0.08143 0.08287 0.08702 Eigenvalues --- 0.09596 0.09952 0.12721 0.14987 0.14990 Eigenvalues --- 0.15929 0.19264 0.24207 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36096 Eigenvalues --- 0.36229 0.36369 0.37090 0.39341 0.39851 Eigenvalues --- 0.41577 0.497591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R13 1 0.63606 -0.52380 -0.18028 -0.18028 0.17150 R1 A10 A16 D17 D35 1 0.17150 -0.10137 -0.10137 0.10021 -0.10021 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.17150 -0.00031 -0.16675 2 R2 -0.57988 -0.52380 0.00000 0.00600 3 R3 0.00416 -0.00197 0.00000 0.01422 4 R4 0.00346 -0.00088 0.00014 0.01501 5 R5 -0.06463 -0.18028 0.00000 0.02060 6 R6 0.00000 0.02160 -0.00006 0.02225 7 R7 0.57910 0.63606 0.00000 0.04137 8 R8 -0.00418 -0.00505 0.00016 0.04512 9 R9 -0.00348 -0.00443 0.00000 0.05317 10 R10 -0.06463 -0.18028 -0.00019 0.06019 11 R11 -0.00348 -0.00443 0.00000 0.06289 12 R12 -0.00418 -0.00505 0.00000 0.06467 13 R13 0.06454 0.17150 -0.00002 0.06588 14 R14 0.00000 0.02160 0.00000 0.06654 15 R15 0.00416 -0.00197 0.00006 0.07222 16 R16 0.00346 -0.00088 0.00011 0.07616 17 A1 0.10851 0.09485 0.00000 0.07875 18 A2 -0.04596 -0.04592 -0.00007 0.08143 19 A3 -0.02057 -0.01404 0.00000 0.08287 20 A4 0.04614 -0.03065 0.00000 0.08702 21 A5 0.00861 0.06291 0.00003 0.09596 22 A6 -0.01831 -0.00430 -0.00003 0.09952 23 A7 -0.00007 -0.04632 0.00024 0.12721 24 A8 -0.00993 0.01995 0.00000 0.14987 25 A9 0.00990 0.02244 -0.00001 0.14990 26 A10 -0.10791 -0.10137 0.00000 0.15929 27 A11 0.04629 0.04561 0.00000 0.19264 28 A12 0.02067 0.01810 0.00036 0.24207 29 A13 -0.04617 -0.02709 -0.00001 0.36025 30 A14 -0.00927 -0.02311 0.00000 0.36030 31 A15 0.01843 0.01500 0.00000 0.36030 32 A16 -0.10791 -0.10137 -0.00001 0.36055 33 A17 -0.00927 -0.02311 0.00000 0.36058 34 A18 -0.04617 -0.02709 0.00000 0.36058 35 A19 0.02067 0.01810 0.00001 0.36096 36 A20 0.04629 0.04561 0.00000 0.36229 37 A21 0.01843 0.01500 0.00000 0.36369 38 A22 -0.00007 -0.04632 -0.00015 0.37090 39 A23 0.00990 0.02244 0.00000 0.39341 40 A24 -0.00993 0.01995 0.00014 0.39851 41 A25 0.10851 0.09485 0.00000 0.41577 42 A26 0.04614 -0.03065 0.00036 0.49759 43 A27 0.00861 0.06291 0.000001000.00000 44 A28 -0.04596 -0.04592 0.000001000.00000 45 A29 -0.02057 -0.01404 0.000001000.00000 46 A30 -0.01831 -0.00430 0.000001000.00000 47 D1 0.05403 0.08208 0.000001000.00000 48 D2 0.05232 0.08862 0.000001000.00000 49 D3 0.16570 0.08863 0.000001000.00000 50 D4 0.16399 0.09517 0.000001000.00000 51 D5 -0.01429 -0.04482 0.000001000.00000 52 D6 -0.01600 -0.03828 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01189 -0.02582 0.000001000.00000 55 D9 0.00064 -0.01965 0.000001000.00000 56 D10 -0.01189 0.02582 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01125 0.00616 0.000001000.00000 59 D13 -0.00064 0.01965 0.000001000.00000 60 D14 0.01125 -0.00616 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05522 0.01695 0.000001000.00000 63 D17 0.16653 0.10021 0.000001000.00000 64 D18 -0.01332 -0.06499 0.000001000.00000 65 D19 0.05292 0.00990 0.000001000.00000 66 D20 0.16423 0.09316 0.000001000.00000 67 D21 -0.01562 -0.07204 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00073 -0.00488 0.000001000.00000 70 D24 0.01191 0.00192 0.000001000.00000 71 D25 -0.01191 -0.00192 0.000001000.00000 72 D26 -0.01118 -0.00680 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00073 0.00488 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01118 0.00680 0.000001000.00000 77 D31 -0.05522 -0.01695 0.000001000.00000 78 D32 -0.05292 -0.00990 0.000001000.00000 79 D33 0.01332 0.06499 0.000001000.00000 80 D34 0.01562 0.07204 0.000001000.00000 81 D35 -0.16653 -0.10021 0.000001000.00000 82 D36 -0.16423 -0.09316 0.000001000.00000 83 D37 -0.05403 -0.08208 0.000001000.00000 84 D38 -0.16570 -0.08863 0.000001000.00000 85 D39 0.01429 0.04482 0.000001000.00000 86 D40 -0.05232 -0.08862 0.000001000.00000 87 D41 -0.16399 -0.09517 0.000001000.00000 88 D42 0.01600 0.03828 0.000001000.00000 RFO step: Lambda0=5.605240733D-07 Lambda=-4.21831883D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075187 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 5.34D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61010 0.00005 0.00000 0.00019 0.00019 2.61029 R2 4.04242 0.00025 0.00000 0.00332 0.00332 4.04573 R3 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 R4 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 R5 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03817 -0.00006 0.00000 0.00393 0.00393 4.04210 R8 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R9 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R10 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R11 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R12 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R13 2.61010 0.00005 0.00000 0.00019 0.00019 2.61029 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 R16 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 A1 1.80489 -0.00006 0.00000 -0.00073 -0.00073 1.80415 A2 2.08745 0.00003 0.00000 0.00056 0.00056 2.08801 A3 2.07499 0.00000 0.00000 0.00014 0.00014 2.07513 A4 1.76232 0.00009 0.00000 -0.00004 -0.00004 1.76229 A5 1.59648 -0.00009 0.00000 -0.00123 -0.00123 1.59525 A6 2.00171 -0.00001 0.00000 0.00030 0.00030 2.00201 A7 2.12292 0.00020 0.00000 0.00022 0.00022 2.12314 A8 2.05060 -0.00010 0.00000 0.00001 0.00001 2.05062 A9 2.05087 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A10 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80481 A11 2.08766 0.00001 0.00000 0.00042 0.00042 2.08808 A12 2.07388 -0.00001 0.00000 0.00044 0.00044 2.07432 A13 1.76506 0.00000 0.00000 -0.00115 -0.00115 1.76391 A14 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A15 2.00110 0.00000 0.00000 0.00046 0.00046 2.00156 A16 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80481 A17 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A18 1.76506 0.00000 0.00000 -0.00115 -0.00115 1.76391 A19 2.07388 -0.00001 0.00000 0.00044 0.00044 2.07432 A20 2.08766 0.00001 0.00000 0.00042 0.00042 2.08808 A21 2.00110 0.00000 0.00000 0.00046 0.00046 2.00156 A22 2.12292 0.00020 0.00000 0.00022 0.00022 2.12314 A23 2.05087 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A24 2.05060 -0.00010 0.00000 0.00001 0.00001 2.05062 A25 1.80489 -0.00006 0.00000 -0.00073 -0.00073 1.80415 A26 1.76232 0.00009 0.00000 -0.00004 -0.00004 1.76229 A27 1.59648 -0.00009 0.00000 -0.00123 -0.00123 1.59525 A28 2.08745 0.00003 0.00000 0.00056 0.00056 2.08801 A29 2.07499 0.00000 0.00000 0.00014 0.00014 2.07513 A30 2.00171 -0.00001 0.00000 0.00030 0.00030 2.00201 D1 1.12865 -0.00003 0.00000 0.00155 0.00155 1.13020 D2 -1.64216 0.00003 0.00000 0.00133 0.00133 -1.64083 D3 3.06831 0.00005 0.00000 0.00126 0.00126 3.06956 D4 0.29749 0.00012 0.00000 0.00104 0.00104 0.29853 D5 -0.60458 0.00011 0.00000 0.00340 0.00340 -0.60118 D6 2.90779 0.00017 0.00000 0.00318 0.00318 2.91097 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16944 0.00005 0.00000 0.00031 0.00031 2.16975 D9 -2.09779 0.00003 0.00000 0.00034 0.00034 -2.09745 D10 -2.16944 -0.00005 0.00000 -0.00031 -0.00031 -2.16975 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01596 -0.00002 0.00000 0.00002 0.00002 2.01598 D13 2.09779 -0.00003 0.00000 -0.00034 -0.00034 2.09745 D14 -2.01596 0.00002 0.00000 -0.00002 -0.00002 -2.01598 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12904 0.00001 0.00000 -0.00150 -0.00150 -1.13053 D17 -3.07274 0.00002 0.00000 0.00033 0.00033 -3.07241 D18 0.60345 0.00001 0.00000 -0.00252 -0.00252 0.60093 D19 1.64172 -0.00005 0.00000 -0.00124 -0.00124 1.64048 D20 -0.30198 -0.00004 0.00000 0.00058 0.00058 -0.30140 D21 -2.90898 -0.00005 0.00000 -0.00226 -0.00226 -2.91124 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09655 -0.00001 0.00000 0.00016 0.00016 2.09671 D24 -2.17113 -0.00001 0.00000 0.00036 0.00036 -2.17077 D25 2.17113 0.00001 0.00000 -0.00036 -0.00036 2.17077 D26 -2.01550 0.00000 0.00000 -0.00021 -0.00021 -2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09655 0.00001 0.00000 -0.00016 -0.00016 -2.09671 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01550 0.00000 0.00000 0.00021 0.00021 2.01571 D31 1.12904 -0.00001 0.00000 0.00150 0.00150 1.13053 D32 -1.64172 0.00005 0.00000 0.00124 0.00124 -1.64048 D33 -0.60345 -0.00001 0.00000 0.00252 0.00252 -0.60093 D34 2.90898 0.00005 0.00000 0.00226 0.00226 2.91124 D35 3.07274 -0.00002 0.00000 -0.00033 -0.00033 3.07241 D36 0.30198 0.00004 0.00000 -0.00058 -0.00058 0.30140 D37 -1.12865 0.00003 0.00000 -0.00155 -0.00155 -1.13020 D38 -3.06831 -0.00005 0.00000 -0.00126 -0.00126 -3.06956 D39 0.60458 -0.00011 0.00000 -0.00340 -0.00340 0.60118 D40 1.64216 -0.00003 0.00000 -0.00133 -0.00133 1.64083 D41 -0.29749 -0.00012 0.00000 -0.00104 -0.00104 -0.29853 D42 -2.90779 -0.00017 0.00000 -0.00318 -0.00318 -2.91097 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003339 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-1.828687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239809 0.623881 -2.416715 2 6 0 1.079048 1.302047 -1.224132 3 6 0 0.897358 0.633440 -0.028778 4 6 0 -0.981492 -0.354064 -0.293408 5 6 0 -1.362639 0.018721 -1.568035 6 6 0 -0.640730 -0.364511 -2.681582 7 1 0 -2.005155 0.877082 -1.663591 8 1 0 -0.525971 -1.316212 -0.149154 9 1 0 -1.529108 0.014380 0.553769 10 1 0 0.711824 1.192190 0.869397 11 1 0 1.398951 -0.304493 0.121964 12 1 0 0.752607 2.326533 -1.275170 13 1 0 1.312158 1.175164 -3.335499 14 1 0 1.762541 -0.314558 -2.413827 15 1 0 -0.927448 -0.001950 -3.650939 16 1 0 -0.164145 -1.327203 -2.685193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381306 0.000000 3 C 2.412386 1.381636 0.000000 4 C 3.224746 2.802637 2.138988 0.000000 5 C 2.803429 2.779754 2.802637 1.381636 0.000000 6 C 2.140911 2.803429 3.224746 2.412386 1.381306 7 H 3.340823 3.144206 3.340143 2.107371 1.076448 8 H 3.467531 3.253758 2.416919 1.074260 2.120208 9 H 4.106357 3.409032 2.571057 1.073938 2.128329 10 H 3.376429 2.128329 1.073938 2.571057 3.409032 11 H 2.707784 2.120208 1.074260 2.416919 3.253758 12 H 2.107016 1.076448 2.107371 3.340143 3.144206 13 H 1.073923 2.127982 3.376377 4.105324 3.408200 14 H 1.074208 2.120364 2.708449 3.468061 3.254718 15 H 2.571377 3.408200 4.105324 3.376377 2.127982 16 H 2.418656 3.254718 3.468061 2.708449 2.120364 6 7 8 9 10 6 C 0.000000 7 H 2.107016 0.000000 8 H 2.707784 3.048285 0.000000 9 H 3.376429 2.426430 1.808551 0.000000 10 H 4.106357 3.727908 2.976854 2.551202 0.000000 11 H 3.467531 4.021475 2.191439 2.976854 1.808551 12 H 3.340823 3.139591 4.021475 3.727908 2.426430 13 H 2.571377 3.726754 4.442799 4.954454 4.247568 14 H 2.418656 4.022237 3.371845 4.444072 3.762160 15 H 1.073923 2.425634 3.761777 4.247568 4.954454 16 H 1.074208 3.048256 2.561744 3.762160 4.444072 11 12 13 14 15 11 H 0.000000 12 H 3.048285 0.000000 13 H 3.761777 2.425634 0.000000 14 H 2.561744 3.048256 1.808755 0.000000 15 H 4.442799 3.726754 2.549694 2.977282 0.000000 16 H 3.371845 4.022237 2.977282 2.193447 1.808755 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178474 1.206149 1.070455 2 6 0 -0.414167 0.000018 1.389877 3 6 0 0.178474 -1.206236 1.069494 4 6 0 0.178474 -1.206236 -1.069494 5 6 0 -0.414167 0.000018 -1.389877 6 6 0 0.178474 1.206149 -1.070455 7 1 0 -1.475473 0.000067 -1.569795 8 1 0 1.249841 -1.280541 -1.095720 9 1 0 -0.339868 -2.123942 -1.275601 10 1 0 -0.339868 -2.123942 1.275601 11 1 0 1.249841 -1.280541 1.095720 12 1 0 -1.475473 0.000067 1.569795 13 1 0 -0.340922 2.123626 1.274847 14 1 0 1.249735 1.281203 1.096723 15 1 0 -0.340922 2.123626 -1.274847 16 1 0 1.249735 1.281203 -1.096723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356287 3.7581894 2.3803364 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8308069986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602801029 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005560 0.000311909 0.000032310 2 6 0.000326990 -0.000096908 -0.000134397 3 6 -0.000254045 -0.000039366 0.000091362 4 6 0.000150045 0.000173020 0.000148277 5 6 -0.000069786 -0.000305449 -0.000190281 6 6 -0.000263014 0.000170750 -0.000005517 7 1 0.000207301 0.000044170 0.000041553 8 1 -0.000029270 -0.000001624 -0.000019621 9 1 -0.000046208 -0.000038992 -0.000005272 10 1 0.000057866 0.000015708 0.000009386 11 1 0.000021478 0.000025049 -0.000012473 12 1 -0.000157443 -0.000147535 -0.000009820 13 1 0.000131510 0.000002908 0.000002646 14 1 -0.000077251 -0.000043034 0.000028685 15 1 -0.000074358 -0.000105294 -0.000026350 16 1 0.000070624 0.000034687 0.000049512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326990 RMS 0.000126607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172944 RMS 0.000058900 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16350 0.00599 0.01424 0.01597 0.02060 Eigenvalues --- 0.02491 0.03360 0.04133 0.05313 0.05630 Eigenvalues --- 0.06293 0.06464 0.06600 0.06648 0.07234 Eigenvalues --- 0.07629 0.07876 0.08165 0.08287 0.08702 Eigenvalues --- 0.09584 0.09960 0.12815 0.14988 0.14994 Eigenvalues --- 0.15917 0.19258 0.24119 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36098 Eigenvalues --- 0.36230 0.36369 0.37070 0.39343 0.39825 Eigenvalues --- 0.41577 0.502741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R13 1 0.60385 -0.56230 -0.17875 -0.17875 0.17474 R1 A1 A25 D5 D39 1 0.17474 0.10368 0.10368 -0.09977 0.09977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17474 -0.00031 -0.16350 2 R2 -0.57976 -0.56230 0.00000 0.00599 3 R3 0.00417 -0.00079 0.00000 0.01424 4 R4 0.00346 0.00010 0.00008 0.01597 5 R5 -0.06463 -0.17875 0.00000 0.02060 6 R6 0.00000 0.02068 -0.00004 0.02491 7 R7 0.57917 0.60385 0.00015 0.03360 8 R8 -0.00418 -0.00411 0.00000 0.04133 9 R9 -0.00347 -0.00378 0.00000 0.05313 10 R10 -0.06463 -0.17875 -0.00009 0.05630 11 R11 -0.00347 -0.00378 0.00000 0.06293 12 R12 -0.00418 -0.00411 0.00000 0.06464 13 R13 0.06456 0.17474 -0.00003 0.06600 14 R14 0.00000 0.02068 0.00000 0.06648 15 R15 0.00417 -0.00079 0.00001 0.07234 16 R16 0.00346 0.00010 0.00002 0.07629 17 A1 0.10842 0.10368 0.00000 0.07876 18 A2 -0.04586 -0.05751 0.00000 0.08165 19 A3 -0.02040 -0.01130 0.00000 0.08287 20 A4 0.04609 -0.03804 0.00000 0.08702 21 A5 0.00869 0.08807 0.00000 0.09584 22 A6 -0.01821 -0.00797 -0.00004 0.09960 23 A7 -0.00005 -0.04300 0.00016 0.12815 24 A8 -0.00994 0.01458 0.00000 0.14988 25 A9 0.00992 0.02075 -0.00001 0.14994 26 A10 -0.10797 -0.09368 0.00000 0.15917 27 A11 0.04608 0.04161 0.00000 0.19258 28 A12 0.02052 0.01103 0.00032 0.24119 29 A13 -0.04613 -0.00534 -0.00001 0.36025 30 A14 -0.00918 -0.02054 0.00000 0.36030 31 A15 0.01831 0.00900 0.00000 0.36030 32 A16 -0.10797 -0.09368 0.00000 0.36055 33 A17 -0.00918 -0.02054 0.00000 0.36058 34 A18 -0.04613 -0.00534 0.00000 0.36058 35 A19 0.02052 0.01103 0.00001 0.36098 36 A20 0.04608 0.04161 -0.00001 0.36230 37 A21 0.01831 0.00900 0.00000 0.36369 38 A22 -0.00005 -0.04300 -0.00017 0.37070 39 A23 0.00992 0.02075 0.00000 0.39343 40 A24 -0.00994 0.01458 0.00009 0.39825 41 A25 0.10842 0.10368 0.00000 0.41577 42 A26 0.04609 -0.03804 -0.00004 0.50274 43 A27 0.00869 0.08807 0.000001000.00000 44 A28 -0.04586 -0.05751 0.000001000.00000 45 A29 -0.02040 -0.01130 0.000001000.00000 46 A30 -0.01821 -0.00797 0.000001000.00000 47 D1 0.05420 0.06317 0.000001000.00000 48 D2 0.05242 0.08152 0.000001000.00000 49 D3 0.16587 0.06128 0.000001000.00000 50 D4 0.16408 0.07963 0.000001000.00000 51 D5 -0.01419 -0.09977 0.000001000.00000 52 D6 -0.01597 -0.08143 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01187 -0.03819 0.000001000.00000 55 D9 0.00068 -0.03097 0.000001000.00000 56 D10 -0.01187 0.03819 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01119 0.00722 0.000001000.00000 59 D13 -0.00068 0.03097 0.000001000.00000 60 D14 0.01119 -0.00722 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05509 0.03649 0.000001000.00000 63 D17 0.16649 0.08917 0.000001000.00000 64 D18 -0.01346 -0.04018 0.000001000.00000 65 D19 0.05286 0.01689 0.000001000.00000 66 D20 0.16426 0.06958 0.000001000.00000 67 D21 -0.01569 -0.05977 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00072 -0.01007 0.000001000.00000 70 D24 0.01186 -0.00616 0.000001000.00000 71 D25 -0.01186 0.00616 0.000001000.00000 72 D26 -0.01114 -0.00391 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00072 0.01007 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01114 0.00391 0.000001000.00000 77 D31 -0.05509 -0.03649 0.000001000.00000 78 D32 -0.05286 -0.01689 0.000001000.00000 79 D33 0.01346 0.04018 0.000001000.00000 80 D34 0.01569 0.05977 0.000001000.00000 81 D35 -0.16649 -0.08917 0.000001000.00000 82 D36 -0.16426 -0.06958 0.000001000.00000 83 D37 -0.05420 -0.06317 0.000001000.00000 84 D38 -0.16587 -0.06128 0.000001000.00000 85 D39 0.01419 0.09977 0.000001000.00000 86 D40 -0.05242 -0.08152 0.000001000.00000 87 D41 -0.16408 -0.07963 0.000001000.00000 88 D42 0.01597 0.08143 0.000001000.00000 RFO step: Lambda0=5.771237980D-07 Lambda=-1.98919282D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058907 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 7.09D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R2 4.04573 0.00017 0.00000 -0.00030 -0.00030 4.04543 R3 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 R4 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R5 2.61091 0.00007 0.00000 -0.00031 -0.00031 2.61061 R6 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R7 4.04210 -0.00011 0.00000 0.00191 0.00191 4.04401 R8 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R9 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R10 2.61091 0.00007 0.00000 -0.00031 -0.00031 2.61061 R11 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R12 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R13 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R14 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R15 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 R16 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A1 1.80415 -0.00005 0.00000 -0.00007 -0.00007 1.80408 A2 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A3 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A4 1.76229 0.00009 0.00000 0.00079 0.00079 1.76308 A5 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A6 2.00201 0.00000 0.00000 -0.00007 -0.00007 2.00194 A7 2.12314 0.00017 0.00000 0.00038 0.00038 2.12352 A8 2.05062 -0.00009 0.00000 -0.00029 -0.00029 2.05033 A9 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A10 1.80481 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A11 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08824 A12 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A13 1.76391 0.00004 0.00000 -0.00049 -0.00049 1.76343 A14 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A15 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A16 1.80481 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A17 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A18 1.76391 0.00004 0.00000 -0.00049 -0.00049 1.76343 A19 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A20 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08824 A21 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A22 2.12314 0.00017 0.00000 0.00038 0.00038 2.12352 A23 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A24 2.05062 -0.00009 0.00000 -0.00029 -0.00029 2.05033 A25 1.80415 -0.00005 0.00000 -0.00007 -0.00007 1.80408 A26 1.76229 0.00009 0.00000 0.00079 0.00079 1.76308 A27 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A28 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A29 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A30 2.00201 0.00000 0.00000 -0.00007 -0.00007 2.00194 D1 1.13020 -0.00005 0.00000 0.00046 0.00046 1.13067 D2 -1.64083 0.00002 0.00000 0.00153 0.00153 -1.63930 D3 3.06956 0.00004 0.00000 0.00151 0.00151 3.07107 D4 0.29853 0.00010 0.00000 0.00257 0.00257 0.30110 D5 -0.60118 0.00003 0.00000 0.00104 0.00104 -0.60015 D6 2.91097 0.00009 0.00000 0.00210 0.00210 2.91307 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16975 0.00004 0.00000 0.00056 0.00056 2.17032 D9 -2.09745 0.00003 0.00000 0.00051 0.00051 -2.09694 D10 -2.16975 -0.00004 0.00000 -0.00056 -0.00056 -2.17032 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01598 0.00000 0.00000 -0.00005 -0.00005 2.01593 D13 2.09745 -0.00003 0.00000 -0.00051 -0.00051 2.09694 D14 -2.01598 0.00000 0.00000 0.00005 0.00005 -2.01593 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13053 0.00003 0.00000 -0.00026 -0.00026 -1.13079 D17 -3.07241 -0.00001 0.00000 0.00060 0.00060 -3.07181 D18 0.60093 0.00004 0.00000 -0.00068 -0.00068 0.60025 D19 1.64048 -0.00003 0.00000 -0.00130 -0.00130 1.63918 D20 -0.30140 -0.00007 0.00000 -0.00043 -0.00043 -0.30183 D21 -2.91124 -0.00002 0.00000 -0.00172 -0.00172 -2.91296 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09671 -0.00001 0.00000 0.00006 0.00006 2.09677 D24 -2.17077 0.00000 0.00000 0.00022 0.00022 -2.17055 D25 2.17077 0.00000 0.00000 -0.00022 -0.00022 2.17055 D26 -2.01571 -0.00001 0.00000 -0.00016 -0.00016 -2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09671 0.00001 0.00000 -0.00006 -0.00006 -2.09677 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01571 0.00001 0.00000 0.00016 0.00016 2.01586 D31 1.13053 -0.00003 0.00000 0.00026 0.00026 1.13079 D32 -1.64048 0.00003 0.00000 0.00130 0.00130 -1.63918 D33 -0.60093 -0.00004 0.00000 0.00068 0.00068 -0.60025 D34 2.91124 0.00002 0.00000 0.00172 0.00172 2.91296 D35 3.07241 0.00001 0.00000 -0.00060 -0.00060 3.07181 D36 0.30140 0.00007 0.00000 0.00043 0.00043 0.30183 D37 -1.13020 0.00005 0.00000 -0.00046 -0.00046 -1.13067 D38 -3.06956 -0.00004 0.00000 -0.00151 -0.00151 -3.07107 D39 0.60118 -0.00003 0.00000 -0.00104 -0.00104 0.60015 D40 1.64083 -0.00002 0.00000 -0.00153 -0.00153 1.63930 D41 -0.29853 -0.00010 0.00000 -0.00257 -0.00257 -0.30110 D42 -2.91097 -0.00009 0.00000 -0.00210 -0.00210 -2.91307 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002958 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-7.060222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239684 0.623991 -2.416889 2 6 0 1.078927 1.301909 -1.224132 3 6 0 0.897859 0.633567 -0.028723 4 6 0 -0.981879 -0.354403 -0.293477 5 6 0 -1.362462 0.018741 -1.567994 6 6 0 -0.640713 -0.364326 -2.681736 7 1 0 -2.003764 0.877973 -1.663188 8 1 0 -0.526220 -1.316443 -0.149186 9 1 0 -1.529136 0.014460 0.553739 10 1 0 0.711781 1.192262 0.869364 11 1 0 1.399280 -0.304420 0.122013 12 1 0 0.751041 2.325870 -1.275183 13 1 0 1.312953 1.175302 -3.335584 14 1 0 1.762068 -0.314645 -2.413725 15 1 0 -0.927973 -0.002506 -3.651210 16 1 0 -0.163839 -1.326882 -2.684982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225132 2.802929 2.139998 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225132 2.412524 1.381334 7 H 3.339541 3.142528 3.339255 2.106919 1.076388 8 H 3.467878 3.253886 2.417654 1.074228 2.120148 9 H 4.106401 3.408863 2.571548 1.073930 2.128274 10 H 3.376548 2.128274 1.073930 2.571548 3.408863 11 H 2.708033 2.120148 1.074228 2.417654 3.253886 12 H 2.106812 1.076388 2.106919 3.339255 3.142528 13 H 1.073924 2.128151 3.376553 4.106174 3.408791 14 H 1.074213 2.120155 2.708172 3.467892 3.254089 15 H 2.571922 3.408791 4.106174 3.376553 2.128151 16 H 2.418193 3.254089 3.467892 2.708172 2.120155 6 7 8 9 10 6 C 0.000000 7 H 2.106812 0.000000 8 H 2.708033 3.048081 0.000000 9 H 3.376548 2.426045 1.808659 0.000000 10 H 4.106401 3.726497 2.977195 2.551185 0.000000 11 H 3.467878 4.020660 2.192097 2.977195 1.808659 12 H 3.339541 3.136225 4.020660 3.726497 2.426045 13 H 2.571922 3.726383 4.443476 4.954983 4.247739 14 H 2.418193 4.020838 3.371646 4.443667 3.761987 15 H 1.073924 2.425862 3.761916 4.247739 4.954983 16 H 1.074213 3.048077 2.561579 3.761987 4.443667 11 12 13 14 15 11 H 0.000000 12 H 3.048081 0.000000 13 H 3.761916 2.425862 0.000000 14 H 2.561579 3.048077 1.808721 0.000000 15 H 4.443476 3.726383 2.551196 2.977436 0.000000 16 H 3.371646 4.020838 2.977436 2.192561 1.808721 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070375 2 6 0 -0.414104 0.000017 1.389707 3 6 0 0.178446 -1.206275 1.069999 4 6 0 0.178446 -1.206275 -1.069999 5 6 0 -0.414104 0.000017 -1.389707 6 6 0 0.178446 1.206249 -1.070375 7 1 0 -1.475605 0.000003 -1.568113 8 1 0 1.249774 -1.280725 -1.096049 9 1 0 -0.340210 -2.123910 -1.275592 10 1 0 -0.340210 -2.123910 1.275592 11 1 0 1.249774 -1.280725 1.096049 12 1 0 -1.475605 0.000003 1.568113 13 1 0 -0.340439 2.123829 1.275598 14 1 0 1.249752 1.280854 1.096281 15 1 0 -0.340439 2.123829 -1.275598 16 1 0 1.249752 1.280854 -1.096281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353332 3.7581395 2.3802039 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305455562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000033 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602802002 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054110 0.000112442 -0.000013729 2 6 0.000215790 -0.000025920 -0.000029138 3 6 -0.000185520 -0.000015469 0.000039459 4 6 0.000104728 0.000137082 0.000080339 5 6 -0.000089843 -0.000186558 -0.000072185 6 6 -0.000058823 0.000109965 -0.000014393 7 1 0.000095352 0.000032529 0.000013435 8 1 -0.000017187 -0.000015405 -0.000004943 9 1 -0.000045117 -0.000043666 -0.000010953 10 1 0.000062300 0.000012791 0.000004176 11 1 0.000022903 0.000005666 0.000000704 12 1 -0.000081090 -0.000060206 -0.000011416 13 1 0.000069508 0.000006808 0.000008314 14 1 -0.000008717 -0.000014528 0.000007413 15 1 -0.000045079 -0.000053418 -0.000007825 16 1 0.000014906 -0.000002112 0.000010740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215790 RMS 0.000070799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085078 RMS 0.000028628 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15789 0.00599 0.01425 0.01606 0.02061 Eigenvalues --- 0.02120 0.03022 0.04131 0.05312 0.05649 Eigenvalues --- 0.06294 0.06464 0.06575 0.06646 0.07287 Eigenvalues --- 0.07637 0.07875 0.08172 0.08286 0.08702 Eigenvalues --- 0.09590 0.09989 0.12607 0.14984 0.14992 Eigenvalues --- 0.15913 0.19259 0.23677 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36100 Eigenvalues --- 0.36236 0.36369 0.37005 0.39343 0.39799 Eigenvalues --- 0.41578 0.508171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R1 1 0.60961 -0.55179 -0.17950 -0.17950 0.17429 R13 D5 D39 D6 D42 1 0.17429 -0.11431 0.11431 -0.11053 0.11053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17429 -0.00013 -0.15789 2 R2 -0.57956 -0.55179 0.00000 0.00599 3 R3 0.00417 -0.00069 0.00000 0.01425 4 R4 0.00347 0.00046 -0.00006 0.01606 5 R5 -0.06461 -0.17950 0.00000 0.02061 6 R6 0.00000 0.02015 -0.00006 0.02120 7 R7 0.57937 0.60961 0.00004 0.03022 8 R8 -0.00417 -0.00415 0.00000 0.04131 9 R9 -0.00347 -0.00351 0.00000 0.05312 10 R10 -0.06461 -0.17950 -0.00004 0.05649 11 R11 -0.00347 -0.00351 0.00000 0.06294 12 R12 -0.00417 -0.00415 0.00000 0.06464 13 R13 0.06458 0.17429 -0.00001 0.06575 14 R14 0.00000 0.02015 0.00000 0.06646 15 R15 0.00417 -0.00069 -0.00002 0.07287 16 R16 0.00347 0.00046 0.00001 0.07637 17 A1 0.10827 0.10421 0.00000 0.07875 18 A2 -0.04593 -0.06397 0.00000 0.08172 19 A3 -0.02039 -0.00375 0.00000 0.08286 20 A4 0.04609 -0.04992 0.00000 0.08702 21 A5 0.00886 0.09340 -0.00002 0.09590 22 A6 -0.01822 -0.00544 -0.00002 0.09989 23 A7 -0.00001 -0.03729 0.00013 0.12607 24 A8 -0.00992 0.01228 0.00000 0.14984 25 A9 0.00991 0.02206 0.00000 0.14992 26 A10 -0.10813 -0.09222 0.00000 0.15913 27 A11 0.04599 0.04174 0.00000 0.19259 28 A12 0.02044 0.00946 0.00015 0.23677 29 A13 -0.04611 0.00875 0.00000 0.36025 30 A14 -0.00901 -0.03223 0.00000 0.36030 31 A15 0.01826 0.00795 0.00000 0.36030 32 A16 -0.10813 -0.09222 0.00000 0.36055 33 A17 -0.00901 -0.03223 0.00000 0.36058 34 A18 -0.04611 0.00875 0.00000 0.36058 35 A19 0.02044 0.00946 0.00000 0.36100 36 A20 0.04599 0.04174 0.00001 0.36236 37 A21 0.01826 0.00795 0.00000 0.36369 38 A22 -0.00001 -0.03729 -0.00006 0.37005 39 A23 0.00991 0.02206 0.00000 0.39343 40 A24 -0.00992 0.01228 0.00003 0.39799 41 A25 0.10827 0.10421 0.00000 0.41578 42 A26 0.04609 -0.04992 0.00002 0.50817 43 A27 0.00886 0.09340 0.000001000.00000 44 A28 -0.04593 -0.06397 0.000001000.00000 45 A29 -0.02039 -0.00375 0.000001000.00000 46 A30 -0.01822 -0.00544 0.000001000.00000 47 D1 0.05448 0.05768 0.000001000.00000 48 D2 0.05255 0.06145 0.000001000.00000 49 D3 0.16609 0.03833 0.000001000.00000 50 D4 0.16415 0.04210 0.000001000.00000 51 D5 -0.01395 -0.11431 0.000001000.00000 52 D6 -0.01588 -0.11053 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01188 -0.05003 0.000001000.00000 55 D9 0.00071 -0.04035 0.000001000.00000 56 D10 -0.01188 0.05003 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01117 0.00967 0.000001000.00000 59 D13 -0.00071 0.04035 0.000001000.00000 60 D14 0.01117 -0.00967 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05478 0.04150 0.000001000.00000 63 D17 0.16630 0.07555 0.000001000.00000 64 D18 -0.01371 -0.04872 0.000001000.00000 65 D19 0.05269 0.03575 0.000001000.00000 66 D20 0.16421 0.06980 0.000001000.00000 67 D21 -0.01579 -0.05447 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00071 -0.01479 0.000001000.00000 70 D24 0.01186 -0.01292 0.000001000.00000 71 D25 -0.01186 0.01292 0.000001000.00000 72 D26 -0.01115 -0.00187 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00071 0.01479 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01115 0.00187 0.000001000.00000 77 D31 -0.05478 -0.04150 0.000001000.00000 78 D32 -0.05269 -0.03575 0.000001000.00000 79 D33 0.01371 0.04872 0.000001000.00000 80 D34 0.01579 0.05447 0.000001000.00000 81 D35 -0.16630 -0.07555 0.000001000.00000 82 D36 -0.16421 -0.06980 0.000001000.00000 83 D37 -0.05448 -0.05768 0.000001000.00000 84 D38 -0.16609 -0.03833 0.000001000.00000 85 D39 0.01395 0.11431 0.000001000.00000 86 D40 -0.05255 -0.06145 0.000001000.00000 87 D41 -0.16415 -0.04210 0.000001000.00000 88 D42 0.01588 0.11053 0.000001000.00000 RFO step: Lambda0=9.985600601D-08 Lambda=-7.57354469D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037427 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00003 0.00000 0.00017 0.00017 2.61051 R2 4.04543 0.00008 0.00000 -0.00085 -0.00085 4.04458 R3 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R5 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R6 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R7 4.04401 -0.00003 0.00000 0.00040 0.00040 4.04441 R8 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R10 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R12 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61034 -0.00003 0.00000 0.00017 0.00017 2.61051 R14 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R15 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R16 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 A1 1.80408 -0.00002 0.00000 0.00017 0.00017 1.80425 A2 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A3 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A4 1.76308 0.00005 0.00000 0.00078 0.00078 1.76385 A5 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A6 2.00194 0.00000 0.00000 -0.00023 -0.00023 2.00172 A7 2.12352 0.00009 0.00000 0.00020 0.00020 2.12372 A8 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A9 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A10 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A11 2.08824 -0.00001 0.00000 -0.00007 -0.00007 2.08817 A12 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A13 1.76343 0.00004 0.00000 0.00006 0.00006 1.76348 A14 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A15 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00179 A16 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A17 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A18 1.76343 0.00004 0.00000 0.00006 0.00006 1.76348 A19 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A20 2.08824 -0.00001 0.00000 -0.00007 -0.00007 2.08817 A21 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00179 A22 2.12352 0.00009 0.00000 0.00020 0.00020 2.12372 A23 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A24 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A25 1.80408 -0.00002 0.00000 0.00017 0.00017 1.80425 A26 1.76308 0.00005 0.00000 0.00078 0.00078 1.76385 A27 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A28 2.08825 0.00000 0.00000 0.00003 0.00003 2.08828 A29 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A30 2.00194 0.00000 0.00000 -0.00023 -0.00023 2.00172 D1 1.13067 -0.00003 0.00000 -0.00016 -0.00016 1.13050 D2 -1.63930 0.00000 0.00000 0.00117 0.00117 -1.63813 D3 3.07107 0.00002 0.00000 0.00094 0.00094 3.07201 D4 0.30110 0.00006 0.00000 0.00227 0.00227 0.30338 D5 -0.60015 -0.00001 0.00000 -0.00024 -0.00024 -0.60039 D6 2.91307 0.00003 0.00000 0.00110 0.00110 2.91417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17032 0.00001 0.00000 0.00043 0.00043 2.17075 D9 -2.09694 0.00001 0.00000 0.00031 0.00031 -2.09663 D10 -2.17032 -0.00001 0.00000 -0.00043 -0.00043 -2.17075 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01593 0.00000 0.00000 -0.00012 -0.00012 2.01581 D13 2.09694 -0.00001 0.00000 -0.00031 -0.00031 2.09663 D14 -2.01593 0.00000 0.00000 0.00012 0.00012 -2.01581 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13079 0.00003 0.00000 0.00028 0.00028 -1.13052 D17 -3.07181 -0.00002 0.00000 0.00028 0.00028 -3.07153 D18 0.60025 0.00003 0.00000 0.00026 0.00026 0.60051 D19 1.63918 -0.00001 0.00000 -0.00106 -0.00106 1.63812 D20 -0.30183 -0.00006 0.00000 -0.00105 -0.00105 -0.30289 D21 -2.91296 0.00000 0.00000 -0.00108 -0.00108 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 0.00008 0.00008 2.09685 D24 -2.17055 0.00000 0.00000 0.00007 0.00007 -2.17048 D25 2.17055 0.00000 0.00000 -0.00007 -0.00007 2.17048 D26 -2.01586 0.00000 0.00000 0.00000 0.00000 -2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 -0.00008 -0.00008 -2.09685 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01586 0.00000 0.00000 0.00000 0.00000 2.01586 D31 1.13079 -0.00003 0.00000 -0.00028 -0.00028 1.13052 D32 -1.63918 0.00001 0.00000 0.00106 0.00106 -1.63812 D33 -0.60025 -0.00003 0.00000 -0.00026 -0.00026 -0.60051 D34 2.91296 0.00000 0.00000 0.00108 0.00108 2.91404 D35 3.07181 0.00002 0.00000 -0.00028 -0.00028 3.07153 D36 0.30183 0.00006 0.00000 0.00105 0.00105 0.30289 D37 -1.13067 0.00003 0.00000 0.00016 0.00016 -1.13050 D38 -3.07107 -0.00002 0.00000 -0.00094 -0.00094 -3.07201 D39 0.60015 0.00001 0.00000 0.00024 0.00024 0.60039 D40 1.63930 0.00000 0.00000 -0.00117 -0.00117 1.63813 D41 -0.30110 -0.00006 0.00000 -0.00227 -0.00227 -0.30338 D42 -2.91307 -0.00003 0.00000 -0.00110 -0.00110 -2.91417 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001815 0.001800 NO RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-3.287551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239445 0.624009 -2.417068 2 6 0 1.078995 1.301815 -1.224103 3 6 0 0.897969 0.633571 -0.028666 4 6 0 -0.981954 -0.354497 -0.293446 5 6 0 -1.362428 0.018628 -1.567969 6 6 0 -0.640559 -0.364102 -2.681860 7 1 0 -2.002885 0.878506 -1.662956 8 1 0 -0.526305 -1.316531 -0.149016 9 1 0 -1.529300 0.014432 0.553677 10 1 0 0.711906 1.192387 0.869343 11 1 0 1.399361 -0.304421 0.122207 12 1 0 0.750081 2.325436 -1.275210 13 1 0 1.313553 1.175459 -3.335615 14 1 0 1.761904 -0.314619 -2.413801 15 1 0 -0.928420 -0.002898 -3.651388 16 1 0 -0.163754 -1.326725 -2.685023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.412709 1.381445 0.000000 4 C 3.225191 2.803034 2.140209 0.000000 5 C 2.803069 2.779453 2.803034 1.381445 0.000000 6 C 2.140301 2.803069 3.225191 2.412709 1.381424 7 H 3.338586 3.141618 3.338540 2.106692 1.076382 8 H 3.468087 3.254003 2.417837 1.074237 2.120184 9 H 4.106441 3.408967 2.571787 1.073925 2.128202 10 H 3.376663 2.128202 1.073925 2.571787 3.408967 11 H 2.708408 2.120184 1.074237 2.417837 3.254003 12 H 2.106697 1.076382 2.106692 3.338540 3.141618 13 H 1.073926 2.128254 3.376724 4.106690 3.409356 14 H 1.074242 2.120048 2.708194 3.467888 3.253911 15 H 2.572196 3.409356 4.106690 3.376724 2.128254 16 H 2.417877 3.253911 3.467888 2.708194 2.120048 6 7 8 9 10 6 C 0.000000 7 H 2.106697 0.000000 8 H 2.708408 3.048030 0.000000 9 H 3.376663 2.425771 1.808657 0.000000 10 H 4.106441 3.725741 2.977396 2.551514 0.000000 11 H 3.468087 4.020124 2.192286 2.977396 1.808657 12 H 3.338586 3.134130 4.020124 3.725741 2.425771 13 H 2.572196 3.726221 4.444041 4.955440 4.247815 14 H 2.417877 4.020068 3.371791 4.443672 3.761994 15 H 1.073926 2.425946 3.762172 4.247815 4.955440 16 H 1.074242 3.047961 2.561811 3.761994 4.443672 11 12 13 14 15 11 H 0.000000 12 H 3.048030 0.000000 13 H 3.762172 2.425946 0.000000 14 H 2.561811 3.047961 1.808617 0.000000 15 H 4.444041 3.726221 2.552387 2.977689 0.000000 16 H 3.371791 4.020068 2.977689 2.192277 1.808617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371612 1.161480 1.070150 2 6 0 -0.371612 -0.182471 1.389727 3 6 0 0.691869 -1.004201 1.070105 4 6 0 0.691869 -1.004201 -1.070105 5 6 0 -0.371612 -0.182471 -1.389727 6 6 0 -0.371612 1.161480 -1.070150 7 1 0 -1.324575 -0.650455 -1.567065 8 1 0 1.686417 -0.599007 -1.096143 9 1 0 0.630581 -2.056467 -1.275757 10 1 0 0.630581 -2.056467 1.275757 11 1 0 1.686417 -0.599007 1.096143 12 1 0 -1.324575 -0.650455 1.567065 13 1 0 -1.241524 1.756557 1.276194 14 1 0 0.557235 1.700520 1.096139 15 1 0 -1.241524 1.756557 -1.276194 16 1 0 0.557235 1.700520 -1.096139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349489 3.7584422 2.3801502 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8295780503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974072 0.000000 0.000000 -0.226238 Ang= -26.15 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602802400 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032233 -0.000004021 -0.000001514 2 6 0.000064463 -0.000015194 0.000015519 3 6 -0.000077382 0.000016802 -0.000014055 4 6 0.000031455 0.000074005 0.000001275 5 6 -0.000026061 -0.000062772 0.000002769 6 6 0.000021096 0.000024008 0.000005998 7 1 0.000022087 -0.000001299 0.000002524 8 1 -0.000013118 -0.000006584 -0.000008783 9 1 -0.000029654 -0.000028442 -0.000003304 10 1 0.000039891 0.000008111 0.000006491 11 1 0.000014373 0.000007865 -0.000004911 12 1 -0.000011491 -0.000018947 -0.000002205 13 1 0.000009920 0.000010658 0.000005370 14 1 0.000007156 0.000002451 -0.000002625 15 1 -0.000015199 -0.000002544 0.000001832 16 1 -0.000005304 -0.000004098 -0.000004380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077382 RMS 0.000024954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028897 RMS 0.000010879 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15481 0.00600 0.01425 0.01676 0.01788 Eigenvalues --- 0.02062 0.03301 0.04130 0.05312 0.05605 Eigenvalues --- 0.06294 0.06465 0.06589 0.06647 0.07252 Eigenvalues --- 0.07652 0.07874 0.08170 0.08286 0.08703 Eigenvalues --- 0.09554 0.10035 0.11503 0.14978 0.14986 Eigenvalues --- 0.15913 0.19261 0.22878 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36101 Eigenvalues --- 0.36240 0.36369 0.36867 0.39343 0.39800 Eigenvalues --- 0.41579 0.512511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R1 1 0.61598 -0.54963 -0.18124 -0.18124 0.17452 R13 A1 A25 D6 D42 1 0.17452 0.10228 0.10228 -0.10062 0.10062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.17452 0.00000 -0.15481 2 R2 -0.57946 -0.54963 0.00000 0.00600 3 R3 0.00417 -0.00087 0.00000 0.01425 4 R4 0.00347 0.00055 0.00002 0.01676 5 R5 -0.06459 -0.18124 -0.00002 0.01788 6 R6 0.00000 0.01940 0.00000 0.02062 7 R7 0.57949 0.61598 -0.00001 0.03301 8 R8 -0.00417 -0.00429 0.00000 0.04130 9 R9 -0.00347 -0.00431 0.00000 0.05312 10 R10 -0.06459 -0.18124 -0.00001 0.05605 11 R11 -0.00347 -0.00431 0.00000 0.06294 12 R12 -0.00417 -0.00429 0.00000 0.06465 13 R13 0.06459 0.17452 -0.00003 0.06589 14 R14 0.00000 0.01940 0.00000 0.06647 15 R15 0.00417 -0.00087 -0.00001 0.07252 16 R16 0.00347 0.00055 0.00000 0.07652 17 A1 0.10819 0.10228 0.00000 0.07874 18 A2 -0.04603 -0.06152 0.00000 0.08170 19 A3 -0.02044 -0.00451 0.00000 0.08286 20 A4 0.04610 -0.04628 0.00000 0.08703 21 A5 0.00896 0.08554 -0.00001 0.09554 22 A6 -0.01827 -0.00434 -0.00002 0.10035 23 A7 0.00000 -0.03591 0.00007 0.11503 24 A8 -0.00990 0.01274 0.00000 0.14978 25 A9 0.00990 0.02189 0.00000 0.14986 26 A10 -0.10821 -0.09479 0.00000 0.15913 27 A11 0.04599 0.04426 0.00000 0.19261 28 A12 0.02043 0.01053 0.00004 0.22878 29 A13 -0.04611 0.00568 0.00000 0.36025 30 A14 -0.00892 -0.03719 0.00000 0.36030 31 A15 0.01826 0.00969 0.00000 0.36030 32 A16 -0.10821 -0.09479 0.00000 0.36055 33 A17 -0.00892 -0.03719 0.00000 0.36058 34 A18 -0.04611 0.00568 0.00000 0.36058 35 A19 0.02043 0.01053 0.00000 0.36101 36 A20 0.04599 0.04426 0.00000 0.36240 37 A21 0.01826 0.00969 0.00000 0.36369 38 A22 0.00000 -0.03591 -0.00002 0.36867 39 A23 0.00990 0.02189 0.00000 0.39343 40 A24 -0.00990 0.01274 -0.00002 0.39800 41 A25 0.10819 0.10228 0.00000 0.41579 42 A26 0.04610 -0.04628 -0.00002 0.51251 43 A27 0.00896 0.08554 0.000001000.00000 44 A28 -0.04603 -0.06152 0.000001000.00000 45 A29 -0.02044 -0.00451 0.000001000.00000 46 A30 -0.01827 -0.00434 0.000001000.00000 47 D1 0.05463 0.06178 0.000001000.00000 48 D2 0.05261 0.06056 0.000001000.00000 49 D3 0.16619 0.04676 0.000001000.00000 50 D4 0.16417 0.04553 0.000001000.00000 51 D5 -0.01380 -0.09940 0.000001000.00000 52 D6 -0.01583 -0.10062 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01190 -0.04650 0.000001000.00000 55 D9 0.00073 -0.03700 0.000001000.00000 56 D10 -0.01190 0.04650 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01117 0.00951 0.000001000.00000 59 D13 -0.00073 0.03700 0.000001000.00000 60 D14 0.01117 -0.00951 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05459 0.03769 0.000001000.00000 63 D17 0.16616 0.07616 0.000001000.00000 64 D18 -0.01385 -0.05962 0.000001000.00000 65 D19 0.05259 0.03705 0.000001000.00000 66 D20 0.16416 0.07553 0.000001000.00000 67 D21 -0.01585 -0.06025 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00072 -0.01553 0.000001000.00000 70 D24 0.01189 -0.01337 0.000001000.00000 71 D25 -0.01189 0.01338 0.000001000.00000 72 D26 -0.01117 -0.00216 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00072 0.01553 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01117 0.00216 0.000001000.00000 77 D31 -0.05459 -0.03769 0.000001000.00000 78 D32 -0.05259 -0.03705 0.000001000.00000 79 D33 0.01385 0.05962 0.000001000.00000 80 D34 0.01585 0.06025 0.000001000.00000 81 D35 -0.16616 -0.07616 0.000001000.00000 82 D36 -0.16416 -0.07553 0.000001000.00000 83 D37 -0.05463 -0.06178 0.000001000.00000 84 D38 -0.16619 -0.04676 0.000001000.00000 85 D39 0.01380 0.09940 0.000001000.00000 86 D40 -0.05261 -0.06056 0.000001000.00000 87 D41 -0.16417 -0.04553 0.000001000.00000 88 D42 0.01583 0.10062 0.000001000.00000 RFO step: Lambda0=8.742452595D-11 Lambda=-1.18092748D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010531 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.58D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 -0.00001 0.00000 0.00001 0.00001 2.61053 R2 4.04458 0.00000 0.00000 -0.00045 -0.00045 4.04414 R3 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R5 2.61055 -0.00002 0.00000 0.00000 0.00000 2.61055 R6 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03405 R7 4.04441 0.00001 0.00000 -0.00037 -0.00037 4.04404 R8 2.02942 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 2.61055 -0.00002 0.00000 0.00000 0.00000 2.61055 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.02942 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61051 -0.00001 0.00000 0.00001 0.00001 2.61053 R14 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03405 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 A1 1.80425 0.00000 0.00000 0.00010 0.00010 1.80435 A2 2.08828 -0.00001 0.00000 -0.00010 -0.00010 2.08819 A3 2.07439 0.00000 0.00000 -0.00003 -0.00003 2.07436 A4 1.76385 0.00001 0.00000 0.00017 0.00017 1.76402 A5 1.59499 0.00000 0.00000 0.00010 0.00010 1.59509 A6 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A7 2.12372 0.00002 0.00000 0.00005 0.00005 2.12376 A8 2.05003 -0.00001 0.00000 -0.00009 -0.00009 2.04993 A9 2.04999 -0.00001 0.00000 -0.00010 -0.00010 2.04989 A10 1.80428 0.00000 0.00000 0.00009 0.00009 1.80437 A11 2.08817 0.00000 0.00000 -0.00005 -0.00005 2.08812 A12 2.07459 -0.00001 0.00000 -0.00013 -0.00013 2.07446 A13 1.76348 0.00003 0.00000 0.00032 0.00032 1.76380 A14 1.59504 0.00001 0.00000 0.00010 0.00010 1.59514 A15 2.00179 0.00000 0.00000 -0.00008 -0.00008 2.00171 A16 1.80428 0.00000 0.00000 0.00009 0.00009 1.80437 A17 1.59504 0.00001 0.00000 0.00010 0.00010 1.59514 A18 1.76348 0.00003 0.00000 0.00032 0.00032 1.76380 A19 2.07459 -0.00001 0.00000 -0.00013 -0.00013 2.07446 A20 2.08817 0.00000 0.00000 -0.00005 -0.00005 2.08812 A21 2.00179 0.00000 0.00000 -0.00008 -0.00008 2.00171 A22 2.12372 0.00002 0.00000 0.00005 0.00005 2.12376 A23 2.04999 -0.00001 0.00000 -0.00010 -0.00010 2.04989 A24 2.05003 -0.00001 0.00000 -0.00009 -0.00009 2.04993 A25 1.80425 0.00000 0.00000 0.00010 0.00010 1.80435 A26 1.76385 0.00001 0.00000 0.00017 0.00017 1.76402 A27 1.59499 0.00000 0.00000 0.00010 0.00010 1.59509 A28 2.08828 -0.00001 0.00000 -0.00010 -0.00010 2.08819 A29 2.07439 0.00000 0.00000 -0.00003 -0.00003 2.07436 A30 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 D1 1.13050 -0.00001 0.00000 -0.00023 -0.00023 1.13027 D2 -1.63813 0.00000 0.00000 0.00023 0.00023 -1.63791 D3 3.07201 0.00000 0.00000 0.00001 0.00001 3.07202 D4 0.30338 0.00001 0.00000 0.00046 0.00046 0.30384 D5 -0.60039 -0.00001 0.00000 -0.00040 -0.00040 -0.60079 D6 2.91417 0.00000 0.00000 0.00005 0.00005 2.91422 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17075 0.00000 0.00000 0.00001 0.00001 2.17076 D9 -2.09663 0.00000 0.00000 -0.00002 -0.00002 -2.09665 D10 -2.17075 0.00000 0.00000 -0.00001 -0.00001 -2.17076 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01581 0.00000 0.00000 -0.00002 -0.00002 2.01578 D13 2.09663 0.00000 0.00000 0.00002 0.00002 2.09665 D14 -2.01581 0.00000 0.00000 0.00002 0.00002 -2.01578 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13052 0.00001 0.00000 0.00023 0.00023 -1.13028 D17 -3.07153 -0.00002 0.00000 -0.00020 -0.00020 -3.07173 D18 0.60051 0.00002 0.00000 0.00037 0.00037 0.60088 D19 1.63812 0.00000 0.00000 -0.00022 -0.00022 1.63791 D20 -0.30289 -0.00003 0.00000 -0.00065 -0.00065 -0.30354 D21 -2.91404 0.00001 0.00000 -0.00009 -0.00009 -2.91412 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09685 -0.00001 0.00000 -0.00009 -0.00009 2.09676 D24 -2.17048 -0.00001 0.00000 -0.00011 -0.00011 -2.17059 D25 2.17048 0.00001 0.00000 0.00011 0.00011 2.17059 D26 -2.01586 0.00000 0.00000 0.00002 0.00002 -2.01583 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09685 0.00001 0.00000 0.00009 0.00009 -2.09676 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01586 0.00000 0.00000 -0.00002 -0.00002 2.01583 D31 1.13052 -0.00001 0.00000 -0.00023 -0.00023 1.13028 D32 -1.63812 0.00000 0.00000 0.00022 0.00022 -1.63791 D33 -0.60051 -0.00002 0.00000 -0.00037 -0.00037 -0.60088 D34 2.91404 -0.00001 0.00000 0.00009 0.00009 2.91412 D35 3.07153 0.00002 0.00000 0.00020 0.00020 3.07173 D36 0.30289 0.00003 0.00000 0.00065 0.00065 0.30354 D37 -1.13050 0.00001 0.00000 0.00023 0.00023 -1.13027 D38 -3.07201 0.00000 0.00000 -0.00001 -0.00001 -3.07202 D39 0.60039 0.00001 0.00000 0.00040 0.00040 0.60079 D40 1.63813 0.00000 0.00000 -0.00023 -0.00023 1.63791 D41 -0.30338 -0.00001 0.00000 -0.00046 -0.00046 -0.30384 D42 -2.91417 0.00000 0.00000 -0.00005 -0.00005 -2.91422 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-5.900223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1403 3.2261 1.5528 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1402 1.5528 3.2261 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3759 64.1121 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.6498 121.8675 112.7375 -DE/DX = 0.0 ! ! A3 A(2,1,14) 118.8539 121.8227 112.8417 -DE/DX = 0.0 ! ! A4 A(6,1,13) 101.0613 98.0785 111.1992 -DE/DX = 0.0 ! ! A5 A(6,1,14) 91.3862 108.8385 112.3225 -DE/DX = 0.0 ! ! A6 A(13,1,14) 114.6899 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6799 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,12) 117.4579 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,12) 117.4557 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3776 100.0 64.1121 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.6433 112.7375 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,11) 118.8652 112.8417 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.0401 111.1992 98.0785 -DE/DX = 0.0 ! ! A14 A(4,3,11) 91.3889 112.3225 108.8385 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6944 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3776 100.0 64.1121 -DE/DX = 0.0 ! ! A17 A(3,4,8) 91.3889 112.3225 108.8385 -DE/DX = 0.0 ! ! A18 A(3,4,9) 101.0401 111.1992 98.0785 -DE/DX = 0.0 ! ! A19 A(5,4,8) 118.8652 112.8417 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,9) 119.6433 112.7375 121.8675 -DE/DX = 0.0 ! ! A21 A(8,4,9) 114.6944 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6799 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,7) 117.4557 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,7) 117.4579 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3759 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0613 98.0785 111.1992 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3862 108.8385 112.3225 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6498 121.8675 112.7375 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8539 121.8227 112.8417 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6899 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.773 95.8716 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -93.858 -83.0466 -64.2899 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 176.0131 179.1081 -127.1653 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 17.3821 0.1899 53.876 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -34.3996 -1.0921 -4.854 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 166.9694 179.9897 176.1874 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 124.3747 121.5904 119.2978 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -120.128 -116.9816 -119.9012 -DE/DX = 0.0 ! ! D10 D(13,1,6,5) -124.3747 -121.5904 -119.2978 -DE/DX = 0.0 ! ! D11 D(13,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(13,1,6,16) 115.4973 121.4279 120.801 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 120.128 116.9816 119.9012 -DE/DX = 0.0 ! ! D14 D(14,1,6,15) -115.4973 -121.4279 -120.801 -DE/DX = 0.0 ! ! D15 D(14,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7739 -114.6688 -95.8716 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -175.9857 127.1653 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 34.4066 4.854 1.0921 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 93.8576 64.2899 83.0466 -DE/DX = 0.0 ! ! D20 D(12,2,3,10) -17.3542 -53.876 -0.1899 -DE/DX = 0.0 ! ! D21 D(12,2,3,11) -166.9619 -176.1874 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,8) 120.1408 119.9012 116.9816 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -124.3592 -119.2978 -121.5904 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 124.3592 119.2978 121.5904 -DE/DX = 0.0 ! ! D26 D(10,3,4,8) -115.5 -120.801 -121.4279 -DE/DX = 0.0 ! ! D27 D(10,3,4,9) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -120.1408 -119.9012 -116.9816 -DE/DX = 0.0 ! ! D29 D(11,3,4,8) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,9) 115.5 120.801 121.4279 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7739 114.6688 95.8716 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) -93.8576 -64.2899 -83.0466 -DE/DX = 0.0 ! ! D33 D(8,4,5,6) -34.4066 -4.854 -1.0921 -DE/DX = 0.0 ! ! D34 D(8,4,5,7) 166.9619 176.1874 179.9897 -DE/DX = 0.0 ! ! D35 D(9,4,5,6) 175.9857 -127.1653 179.1081 -DE/DX = 0.0 ! ! D36 D(9,4,5,7) 17.3542 53.876 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.773 -95.8716 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -176.0131 -179.1081 127.1653 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 34.3996 1.0921 4.854 -DE/DX = 0.0 ! ! D40 D(7,5,6,1) 93.858 83.0466 64.2899 -DE/DX = 0.0 ! ! D41 D(7,5,6,15) -17.3821 -0.1899 -53.876 -DE/DX = 0.0 ! ! D42 D(7,5,6,16) -166.9694 -179.9897 -176.1874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239445 0.624009 -2.417068 2 6 0 1.078995 1.301815 -1.224103 3 6 0 0.897969 0.633571 -0.028666 4 6 0 -0.981954 -0.354497 -0.293446 5 6 0 -1.362428 0.018628 -1.567969 6 6 0 -0.640559 -0.364102 -2.681860 7 1 0 -2.002885 0.878506 -1.662956 8 1 0 -0.526305 -1.316531 -0.149016 9 1 0 -1.529300 0.014432 0.553677 10 1 0 0.711906 1.192387 0.869343 11 1 0 1.399361 -0.304421 0.122207 12 1 0 0.750081 2.325436 -1.275210 13 1 0 1.313553 1.175459 -3.335615 14 1 0 1.761904 -0.314619 -2.413801 15 1 0 -0.928420 -0.002898 -3.651388 16 1 0 -0.163754 -1.326725 -2.685023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.412709 1.381445 0.000000 4 C 3.225191 2.803034 2.140209 0.000000 5 C 2.803069 2.779453 2.803034 1.381445 0.000000 6 C 2.140301 2.803069 3.225191 2.412709 1.381424 7 H 3.338586 3.141618 3.338540 2.106692 1.076382 8 H 3.468087 3.254003 2.417837 1.074237 2.120184 9 H 4.106441 3.408967 2.571787 1.073925 2.128202 10 H 3.376663 2.128202 1.073925 2.571787 3.408967 11 H 2.708408 2.120184 1.074237 2.417837 3.254003 12 H 2.106697 1.076382 2.106692 3.338540 3.141618 13 H 1.073926 2.128254 3.376724 4.106690 3.409356 14 H 1.074242 2.120048 2.708194 3.467888 3.253911 15 H 2.572196 3.409356 4.106690 3.376724 2.128254 16 H 2.417877 3.253911 3.467888 2.708194 2.120048 6 7 8 9 10 6 C 0.000000 7 H 2.106697 0.000000 8 H 2.708408 3.048030 0.000000 9 H 3.376663 2.425771 1.808657 0.000000 10 H 4.106441 3.725741 2.977396 2.551514 0.000000 11 H 3.468087 4.020124 2.192286 2.977396 1.808657 12 H 3.338586 3.134130 4.020124 3.725741 2.425771 13 H 2.572196 3.726221 4.444041 4.955440 4.247815 14 H 2.417877 4.020068 3.371791 4.443672 3.761994 15 H 1.073926 2.425946 3.762172 4.247815 4.955440 16 H 1.074242 3.047961 2.561811 3.761994 4.443672 11 12 13 14 15 11 H 0.000000 12 H 3.048030 0.000000 13 H 3.762172 2.425946 0.000000 14 H 2.561811 3.047961 1.808617 0.000000 15 H 4.444041 3.726221 2.552387 2.977689 0.000000 16 H 3.371791 4.020068 2.977689 2.192277 1.808617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371612 1.161480 1.070150 2 6 0 -0.371612 -0.182471 1.389727 3 6 0 0.691869 -1.004201 1.070105 4 6 0 0.691869 -1.004201 -1.070105 5 6 0 -0.371612 -0.182471 -1.389727 6 6 0 -0.371612 1.161480 -1.070150 7 1 0 -1.324575 -0.650455 -1.567065 8 1 0 1.686417 -0.599007 -1.096143 9 1 0 0.630581 -2.056467 -1.275757 10 1 0 0.630581 -2.056467 1.275757 11 1 0 1.686417 -0.599007 1.096143 12 1 0 -1.324575 -0.650455 1.567065 13 1 0 -1.241524 1.756557 1.276194 14 1 0 0.557235 1.700520 1.096139 15 1 0 -1.241524 1.756557 -1.276194 16 1 0 0.557235 1.700520 -1.096139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349489 3.7584422 2.3801502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94465 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66473 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54065 -0.52289 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47665 -0.31339 -0.29216 Alpha virt. eigenvalues -- 0.14569 0.17060 0.26437 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35699 0.37639 0.38686 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43029 0.48109 0.53556 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84106 0.87174 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98629 1.00483 1.01013 1.07036 Alpha virt. eigenvalues -- 1.08303 1.09465 1.12974 1.16187 1.18647 Alpha virt. eigenvalues -- 1.25693 1.25795 1.31745 1.32587 1.32653 Alpha virt. eigenvalues -- 1.36839 1.37296 1.37370 1.40835 1.41336 Alpha virt. eigenvalues -- 1.43864 1.46697 1.47401 1.61228 1.78583 Alpha virt. eigenvalues -- 1.84869 1.86644 1.97382 2.11086 2.63465 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342035 0.439241 -0.105825 -0.020016 -0.032974 0.081173 2 C 0.439241 5.281978 0.439243 -0.032982 -0.086040 -0.032974 3 C -0.105825 0.439243 5.342094 0.081164 -0.032982 -0.020016 4 C -0.020016 -0.032982 0.081164 5.342094 0.439243 -0.105825 5 C -0.032974 -0.086040 -0.032982 0.439243 5.281978 0.439241 6 C 0.081173 -0.032974 -0.020016 -0.105825 0.439241 5.342035 7 H 0.000473 -0.000294 0.000474 -0.043448 0.407754 -0.043445 8 H 0.000332 -0.000075 -0.016269 0.395200 -0.054285 0.000912 9 H 0.000120 0.000418 -0.009500 0.392456 -0.044231 0.003247 10 H 0.003247 -0.044231 0.392456 -0.009500 0.000418 0.000120 11 H 0.000912 -0.054285 0.395200 -0.016269 -0.000075 0.000332 12 H -0.043445 0.407754 -0.043448 0.000474 -0.000294 0.000473 13 H 0.392458 -0.044218 0.003246 0.000120 0.000417 -0.009489 14 H 0.395201 -0.054315 0.000912 0.000333 -0.000075 -0.016270 15 H -0.009489 0.000417 0.000120 0.003246 -0.044218 0.392458 16 H -0.016270 -0.000075 0.000333 0.000912 -0.054315 0.395201 7 8 9 10 11 12 1 C 0.000473 0.000332 0.000120 0.003247 0.000912 -0.043445 2 C -0.000294 -0.000075 0.000418 -0.044231 -0.054285 0.407754 3 C 0.000474 -0.016269 -0.009500 0.392456 0.395200 -0.043448 4 C -0.043448 0.395200 0.392456 -0.009500 -0.016269 0.000474 5 C 0.407754 -0.054285 -0.044231 0.000418 -0.000075 -0.000294 6 C -0.043445 0.000912 0.003247 0.000120 0.000332 0.000473 7 H 0.469683 0.002371 -0.002367 -0.000007 -0.000006 0.000042 8 H 0.002371 0.477366 -0.023475 0.000226 -0.001573 -0.000006 9 H -0.002367 -0.023475 0.468324 -0.000081 0.000226 -0.000007 10 H -0.000007 0.000226 -0.000081 0.468324 -0.023475 -0.002367 11 H -0.000006 -0.001573 0.000226 -0.023475 0.477366 0.002371 12 H 0.000042 -0.000006 -0.000007 -0.002367 0.002371 0.469683 13 H -0.000007 -0.000004 -0.000001 -0.000059 -0.000029 -0.002366 14 H -0.000006 -0.000069 -0.000004 -0.000029 0.001744 0.002373 15 H -0.002366 -0.000029 -0.000059 -0.000001 -0.000004 -0.000007 16 H 0.002373 0.001744 -0.000029 -0.000004 -0.000069 -0.000006 13 14 15 16 1 C 0.392458 0.395201 -0.009489 -0.016270 2 C -0.044218 -0.054315 0.000417 -0.000075 3 C 0.003246 0.000912 0.000120 0.000333 4 C 0.000120 0.000333 0.003246 0.000912 5 C 0.000417 -0.000075 -0.044218 -0.054315 6 C -0.009489 -0.016270 0.392458 0.395201 7 H -0.000007 -0.000006 -0.002366 0.002373 8 H -0.000004 -0.000069 -0.000029 0.001744 9 H -0.000001 -0.000004 -0.000059 -0.000029 10 H -0.000059 -0.000029 -0.000001 -0.000004 11 H -0.000029 0.001744 -0.000004 -0.000069 12 H -0.002366 0.002373 -0.000007 -0.000006 13 H 0.468319 -0.023480 -0.000080 0.000226 14 H -0.023480 0.477418 0.000226 -0.001573 15 H -0.000080 0.000226 0.468319 -0.023480 16 H 0.000226 -0.001573 -0.023480 0.477418 Mulliken charges: 1 1 C -0.427173 2 C -0.219561 3 C -0.427201 4 C -0.427201 5 C -0.219561 6 C -0.427173 7 H 0.208776 8 H 0.217635 9 H 0.214962 10 H 0.214962 11 H 0.217635 12 H 0.208776 13 H 0.214947 14 H 0.217615 15 H 0.214947 16 H 0.217615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005389 2 C -0.010784 3 C 0.005395 4 C 0.005395 5 C -0.010784 6 C 0.005389 Electronic spatial extent (au): = 587.8065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1421 Y= 0.0694 Z= 0.0000 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0587 YY= -35.7974 ZZ= -44.8255 XY= -0.1689 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8352 YY= 3.0965 ZZ= -5.9317 XY= -0.1689 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2801 YYY= -1.3945 ZZZ= 0.0000 XYY= -0.2874 XXY= 1.3889 XXZ= 0.0000 XZZ= -2.0203 YZZ= -0.9877 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5679 YYYY= -267.2344 ZZZZ= -435.2086 XXXY= 44.7555 XXXZ= 0.0000 YYYX= 41.7358 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2771 XXZZ= -83.8646 YYZZ= -108.6238 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0185 N-N= 2.288295780503D+02 E-N=-9.960047191539D+02 KE= 2.312134660539D+02 Symmetry A' KE= 1.154365397983D+02 Symmetry A" KE= 1.157769262556D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|ZH2613|19-Jan-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,1.2394446068,0.6240085112,-2.4170683206|C, 1.0789950977,1.3018145783,-1.2241027638|C,0.897968632,0.633570807,-0.0 286658173|C,-0.9819542003,-0.3544970246,-0.2934463343|C,-1.3624281611, 0.0186279795,-1.5679686404|C,-0.6405585323,-0.3641015288,-2.6818601485 |H,-2.0028846613,0.8785059523,-1.6629555807|H,-0.5263048254,-1.3165310 736,-0.1490161586|H,-1.5293001266,0.0144321482,0.5536771724|H,0.711905 7308,1.1923865693,0.8693431324|H,1.399360794,-0.3044213102,0.122207069 1|H,0.7500808664,2.3254359181,-1.2752100716|H,1.3135527771,1.175459408 3,-3.3356145438|H,1.7619037087,-0.3146194187,-2.4138006187|H,-0.928419 7172,-0.0028979493,-3.6513884819|H,-0.1637544029,-1.326725236,-2.68502 27889||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6028024|RMSD=9.718e -009|RMSF=2.495e-005|Dipole=0.0283959,-0.0552082,0.0044088|Quadrupole= -2.9287738,0.6701749,2.258599,-2.6183548,-0.7461248,-0.3674539|PG=CS [ X(C6H10)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 15:49:51 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2394446068,0.6240085112,-2.4170683206 C,0,1.0789950977,1.3018145783,-1.2241027638 C,0,0.897968632,0.633570807,-0.0286658173 C,0,-0.9819542003,-0.3544970246,-0.2934463343 C,0,-1.3624281611,0.0186279795,-1.5679686404 C,0,-0.6405585323,-0.3641015288,-2.6818601485 H,0,-2.0028846613,0.8785059523,-1.6629555807 H,0,-0.5263048254,-1.3165310736,-0.1490161586 H,0,-1.5293001266,0.0144321482,0.5536771724 H,0,0.7119057308,1.1923865693,0.8693431324 H,0,1.399360794,-0.3044213102,0.1222070691 H,0,0.7500808664,2.3254359181,-1.2752100716 H,0,1.3135527771,1.1754594083,-3.3356145438 H,0,1.7619037087,-0.3146194187,-2.4138006187 H,0,-0.9284197172,-0.0028979493,-3.6513884819 H,0,-0.1637544029,-1.326725236,-2.6850227889 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1403 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1402 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3759 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.6498 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 118.8539 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 101.0613 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 91.3862 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 114.6899 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6799 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 117.4579 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 117.4557 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3776 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 119.6433 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 118.8652 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 101.0401 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 91.3889 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6944 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3776 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 91.3889 calculate D2E/DX2 analytically ! ! A18 A(3,4,9) 101.0401 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 118.8652 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 119.6433 calculate D2E/DX2 analytically ! ! A21 A(8,4,9) 114.6944 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6799 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 117.4557 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 117.4579 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3759 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.0613 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.3862 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.6498 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.8539 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6899 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.773 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -93.858 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 176.0131 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 17.3821 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -34.3996 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 166.9694 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 124.3747 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -120.128 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,5) -124.3747 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,16) 115.4973 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) 120.128 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,15) -115.4973 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7739 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -175.9857 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 34.4066 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) 93.8576 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,10) -17.3542 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,11) -166.9619 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,8) 120.1408 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -124.3592 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 124.3592 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,8) -115.5 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -120.1408 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,9) 115.5 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7739 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,7) -93.8576 calculate D2E/DX2 analytically ! ! D33 D(8,4,5,6) -34.4066 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,7) 166.9619 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,6) 175.9857 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,7) 17.3542 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.773 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -176.0131 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 34.3996 calculate D2E/DX2 analytically ! ! D40 D(7,5,6,1) 93.858 calculate D2E/DX2 analytically ! ! D41 D(7,5,6,15) -17.3821 calculate D2E/DX2 analytically ! ! D42 D(7,5,6,16) -166.9694 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239445 0.624009 -2.417068 2 6 0 1.078995 1.301815 -1.224103 3 6 0 0.897969 0.633571 -0.028666 4 6 0 -0.981954 -0.354497 -0.293446 5 6 0 -1.362428 0.018628 -1.567969 6 6 0 -0.640559 -0.364102 -2.681860 7 1 0 -2.002885 0.878506 -1.662956 8 1 0 -0.526305 -1.316531 -0.149016 9 1 0 -1.529300 0.014432 0.553677 10 1 0 0.711906 1.192387 0.869343 11 1 0 1.399361 -0.304421 0.122207 12 1 0 0.750081 2.325436 -1.275210 13 1 0 1.313553 1.175459 -3.335615 14 1 0 1.761904 -0.314619 -2.413801 15 1 0 -0.928420 -0.002898 -3.651388 16 1 0 -0.163754 -1.326725 -2.685023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.412709 1.381445 0.000000 4 C 3.225191 2.803034 2.140209 0.000000 5 C 2.803069 2.779453 2.803034 1.381445 0.000000 6 C 2.140301 2.803069 3.225191 2.412709 1.381424 7 H 3.338586 3.141618 3.338540 2.106692 1.076382 8 H 3.468087 3.254003 2.417837 1.074237 2.120184 9 H 4.106441 3.408967 2.571787 1.073925 2.128202 10 H 3.376663 2.128202 1.073925 2.571787 3.408967 11 H 2.708408 2.120184 1.074237 2.417837 3.254003 12 H 2.106697 1.076382 2.106692 3.338540 3.141618 13 H 1.073926 2.128254 3.376724 4.106690 3.409356 14 H 1.074242 2.120048 2.708194 3.467888 3.253911 15 H 2.572196 3.409356 4.106690 3.376724 2.128254 16 H 2.417877 3.253911 3.467888 2.708194 2.120048 6 7 8 9 10 6 C 0.000000 7 H 2.106697 0.000000 8 H 2.708408 3.048030 0.000000 9 H 3.376663 2.425771 1.808657 0.000000 10 H 4.106441 3.725741 2.977396 2.551514 0.000000 11 H 3.468087 4.020124 2.192286 2.977396 1.808657 12 H 3.338586 3.134130 4.020124 3.725741 2.425771 13 H 2.572196 3.726221 4.444041 4.955440 4.247815 14 H 2.417877 4.020068 3.371791 4.443672 3.761994 15 H 1.073926 2.425946 3.762172 4.247815 4.955440 16 H 1.074242 3.047961 2.561811 3.761994 4.443672 11 12 13 14 15 11 H 0.000000 12 H 3.048030 0.000000 13 H 3.762172 2.425946 0.000000 14 H 2.561811 3.047961 1.808617 0.000000 15 H 4.444041 3.726221 2.552387 2.977689 0.000000 16 H 3.371791 4.020068 2.977689 2.192277 1.808617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371612 1.161480 1.070150 2 6 0 -0.371612 -0.182471 1.389727 3 6 0 0.691869 -1.004201 1.070105 4 6 0 0.691869 -1.004201 -1.070105 5 6 0 -0.371612 -0.182471 -1.389727 6 6 0 -0.371612 1.161480 -1.070150 7 1 0 -1.324575 -0.650455 -1.567065 8 1 0 1.686417 -0.599007 -1.096143 9 1 0 0.630581 -2.056467 -1.275757 10 1 0 0.630581 -2.056467 1.275757 11 1 0 1.686417 -0.599007 1.096143 12 1 0 -1.324575 -0.650455 1.567065 13 1 0 -1.241524 1.756557 1.276194 14 1 0 0.557235 1.700520 1.096139 15 1 0 -1.241524 1.756557 -1.276194 16 1 0 0.557235 1.700520 -1.096139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349489 3.7584422 2.3801502 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8295780503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_modified_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602802400 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.26D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.06D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.07D-03 1.36D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.23D-05 1.53D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.06D-07 1.41D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 6.34D-09 1.73D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.19D-11 1.38D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.01D-13 7.37D-08. 5 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.73D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.36D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94465 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66473 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54065 -0.52289 -0.50445 -0.48518 Alpha occ. eigenvalues -- -0.47665 -0.31339 -0.29216 Alpha virt. eigenvalues -- 0.14569 0.17060 0.26437 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35699 0.37639 0.38686 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43029 0.48109 0.53556 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84106 0.87174 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98629 1.00483 1.01013 1.07036 Alpha virt. eigenvalues -- 1.08303 1.09465 1.12974 1.16187 1.18647 Alpha virt. eigenvalues -- 1.25693 1.25795 1.31745 1.32587 1.32653 Alpha virt. eigenvalues -- 1.36839 1.37296 1.37370 1.40835 1.41336 Alpha virt. eigenvalues -- 1.43864 1.46697 1.47401 1.61228 1.78583 Alpha virt. eigenvalues -- 1.84869 1.86644 1.97382 2.11086 2.63465 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342035 0.439241 -0.105825 -0.020016 -0.032974 0.081173 2 C 0.439241 5.281978 0.439243 -0.032982 -0.086040 -0.032974 3 C -0.105825 0.439243 5.342094 0.081164 -0.032982 -0.020016 4 C -0.020016 -0.032982 0.081164 5.342094 0.439243 -0.105825 5 C -0.032974 -0.086040 -0.032982 0.439243 5.281978 0.439241 6 C 0.081173 -0.032974 -0.020016 -0.105825 0.439241 5.342035 7 H 0.000473 -0.000294 0.000474 -0.043448 0.407754 -0.043445 8 H 0.000332 -0.000075 -0.016269 0.395200 -0.054285 0.000912 9 H 0.000120 0.000418 -0.009500 0.392456 -0.044231 0.003247 10 H 0.003247 -0.044231 0.392456 -0.009500 0.000418 0.000120 11 H 0.000912 -0.054285 0.395200 -0.016269 -0.000075 0.000332 12 H -0.043445 0.407754 -0.043448 0.000474 -0.000294 0.000473 13 H 0.392458 -0.044218 0.003246 0.000120 0.000417 -0.009489 14 H 0.395201 -0.054315 0.000912 0.000333 -0.000075 -0.016270 15 H -0.009489 0.000417 0.000120 0.003246 -0.044218 0.392458 16 H -0.016270 -0.000075 0.000333 0.000912 -0.054315 0.395201 7 8 9 10 11 12 1 C 0.000473 0.000332 0.000120 0.003247 0.000912 -0.043445 2 C -0.000294 -0.000075 0.000418 -0.044231 -0.054285 0.407754 3 C 0.000474 -0.016269 -0.009500 0.392456 0.395200 -0.043448 4 C -0.043448 0.395200 0.392456 -0.009500 -0.016269 0.000474 5 C 0.407754 -0.054285 -0.044231 0.000418 -0.000075 -0.000294 6 C -0.043445 0.000912 0.003247 0.000120 0.000332 0.000473 7 H 0.469683 0.002371 -0.002367 -0.000007 -0.000006 0.000042 8 H 0.002371 0.477366 -0.023475 0.000226 -0.001573 -0.000006 9 H -0.002367 -0.023475 0.468324 -0.000081 0.000226 -0.000007 10 H -0.000007 0.000226 -0.000081 0.468324 -0.023475 -0.002367 11 H -0.000006 -0.001573 0.000226 -0.023475 0.477366 0.002371 12 H 0.000042 -0.000006 -0.000007 -0.002367 0.002371 0.469683 13 H -0.000007 -0.000004 -0.000001 -0.000059 -0.000029 -0.002366 14 H -0.000006 -0.000069 -0.000004 -0.000029 0.001744 0.002373 15 H -0.002366 -0.000029 -0.000059 -0.000001 -0.000004 -0.000007 16 H 0.002373 0.001744 -0.000029 -0.000004 -0.000069 -0.000006 13 14 15 16 1 C 0.392458 0.395201 -0.009489 -0.016270 2 C -0.044218 -0.054315 0.000417 -0.000075 3 C 0.003246 0.000912 0.000120 0.000333 4 C 0.000120 0.000333 0.003246 0.000912 5 C 0.000417 -0.000075 -0.044218 -0.054315 6 C -0.009489 -0.016270 0.392458 0.395201 7 H -0.000007 -0.000006 -0.002366 0.002373 8 H -0.000004 -0.000069 -0.000029 0.001744 9 H -0.000001 -0.000004 -0.000059 -0.000029 10 H -0.000059 -0.000029 -0.000001 -0.000004 11 H -0.000029 0.001744 -0.000004 -0.000069 12 H -0.002366 0.002373 -0.000007 -0.000006 13 H 0.468319 -0.023480 -0.000080 0.000226 14 H -0.023480 0.477418 0.000226 -0.001573 15 H -0.000080 0.000226 0.468319 -0.023480 16 H 0.000226 -0.001573 -0.023480 0.477418 Mulliken charges: 1 1 C -0.427173 2 C -0.219561 3 C -0.427201 4 C -0.427201 5 C -0.219561 6 C -0.427173 7 H 0.208776 8 H 0.217635 9 H 0.214962 10 H 0.214962 11 H 0.217635 12 H 0.208776 13 H 0.214947 14 H 0.217615 15 H 0.214947 16 H 0.217615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005389 2 C -0.010785 3 C 0.005395 4 C 0.005395 5 C -0.010785 6 C 0.005389 APT charges: 1 1 C 0.064307 2 C -0.168725 3 C 0.064248 4 C 0.064248 5 C -0.168725 6 C 0.064307 7 H 0.022899 8 H 0.003722 9 H 0.004936 10 H 0.004936 11 H 0.003722 12 H 0.022899 13 H 0.004923 14 H 0.003691 15 H 0.004923 16 H 0.003691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072921 2 C -0.145826 3 C 0.072905 4 C 0.072905 5 C -0.145826 6 C 0.072921 Electronic spatial extent (au): = 587.8065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1421 Y= 0.0694 Z= 0.0000 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0587 YY= -35.7974 ZZ= -44.8255 XY= -0.1689 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8352 YY= 3.0965 ZZ= -5.9317 XY= -0.1689 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2801 YYY= -1.3945 ZZZ= 0.0000 XYY= -0.2874 XXY= 1.3889 XXZ= 0.0000 XZZ= -2.0203 YZZ= -0.9877 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5679 YYYY= -267.2344 ZZZZ= -435.2086 XXXY= 44.7555 XXXZ= 0.0000 YYYX= 41.7358 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2771 XXZZ= -83.8646 YYZZ= -108.6238 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0185 N-N= 2.288295780503D+02 E-N=-9.960047187877D+02 KE= 2.312134658953D+02 Symmetry A' KE= 1.154365397211D+02 Symmetry A" KE= 1.157769261742D+02 Exact polarizability: 54.980 -9.459 69.599 0.000 0.000 63.755 Approx polarizability: 52.758 -10.513 69.004 0.000 0.000 59.556 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8727 -1.9036 -0.0013 -0.0004 0.0021 1.9036 Low frequencies --- 4.0786 155.2894 381.9787 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4877585 0.9928717 6.2385149 Diagonal vibrational hyperpolarizability: 4.9480827 10.7860138 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.8727 155.2894 381.9787 Red. masses -- 8.4527 2.2251 5.3955 Frc consts -- 3.5130 0.0316 0.4638 IR Inten -- 1.6023 0.0000 0.0613 Raman Activ -- 27.0292 0.1946 42.2771 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.40 0.16 0.03 -0.01 -0.01 0.01 0.29 2 6 -0.05 0.11 0.00 -0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.05 -0.04 -0.40 -0.12 -0.11 0.01 0.00 -0.01 0.29 4 6 0.05 -0.04 0.40 0.12 0.11 0.01 0.00 -0.01 -0.29 5 6 -0.05 0.11 0.00 0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 0.00 -0.07 -0.40 -0.16 -0.03 -0.01 -0.01 0.01 -0.29 7 1 -0.02 0.05 0.00 0.08 -0.17 0.00 0.03 0.01 -0.36 8 1 0.05 -0.04 -0.27 0.06 0.27 0.12 0.00 0.00 -0.08 9 1 0.02 0.03 0.02 0.31 0.11 -0.05 0.02 -0.01 -0.28 10 1 0.02 0.03 -0.02 -0.31 -0.11 -0.05 0.02 -0.01 0.28 11 1 0.05 -0.04 0.27 -0.06 -0.27 0.12 0.00 0.00 0.08 12 1 -0.02 0.05 0.00 -0.08 0.17 0.00 0.03 0.01 0.36 13 1 -0.03 0.00 0.02 0.28 0.18 0.05 0.00 0.02 0.28 14 1 0.00 -0.07 -0.27 0.25 -0.12 -0.12 0.00 0.00 0.08 15 1 -0.03 0.00 -0.02 -0.28 -0.18 0.05 0.00 0.02 -0.28 16 1 0.00 -0.07 0.27 -0.25 0.12 -0.12 0.00 0.00 -0.08 4 5 6 A" A" A' Frequencies -- 395.1792 441.8368 459.3036 Red. masses -- 4.5458 2.1411 2.1543 Frc consts -- 0.4183 0.2463 0.2678 IR Inten -- 0.0000 12.1607 0.0034 Raman Activ -- 21.1008 18.2201 1.7988 Depolar (P) -- 0.7500 0.7500 0.1149 Depolar (U) -- 0.8571 0.8571 0.2061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 0.21 0.08 0.04 0.08 0.06 -0.02 0.07 2 6 -0.06 0.12 0.00 -0.01 0.00 -0.15 -0.11 -0.05 -0.14 3 6 -0.11 0.13 -0.21 0.08 0.04 0.08 0.02 0.06 0.07 4 6 0.11 -0.13 -0.21 -0.08 -0.04 0.08 0.02 0.06 -0.07 5 6 0.06 -0.12 0.00 0.01 0.00 -0.15 -0.11 -0.05 0.14 6 6 0.03 -0.17 0.21 -0.08 -0.04 0.08 0.06 -0.02 -0.07 7 1 0.07 -0.15 0.00 0.06 0.03 -0.54 -0.16 -0.08 0.47 8 1 0.11 -0.13 -0.22 -0.05 -0.09 0.24 -0.04 0.21 -0.18 9 1 0.10 -0.12 -0.23 -0.08 -0.04 0.04 0.13 0.04 0.03 10 1 -0.10 0.12 -0.23 0.08 0.04 0.04 0.13 0.04 -0.03 11 1 -0.11 0.13 -0.22 0.05 0.09 0.24 -0.04 0.21 0.18 12 1 -0.07 0.15 0.00 -0.06 -0.03 -0.54 -0.16 -0.08 -0.47 13 1 -0.04 0.16 0.23 0.08 0.04 0.04 0.11 0.08 -0.03 14 1 -0.04 0.17 0.22 0.11 -0.01 0.24 0.14 -0.16 0.18 15 1 0.04 -0.16 0.23 -0.08 -0.04 0.04 0.11 0.08 0.03 16 1 0.04 -0.17 0.22 -0.11 0.01 0.24 0.14 -0.16 -0.18 7 8 9 A" A' A' Frequencies -- 459.8315 494.2186 858.5273 Red. masses -- 1.7179 1.8141 1.4367 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.8087 0.0412 0.1266 Raman Activ -- 0.6255 8.2008 5.1430 Depolar (P) -- 0.7500 0.1981 0.7307 Depolar (U) -- 0.8571 0.3307 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.01 0.05 -0.07 -0.05 0.03 -0.03 0.00 2 6 -0.11 -0.05 0.03 -0.07 -0.04 0.10 0.00 0.00 0.13 3 6 -0.01 0.09 -0.01 -0.02 0.08 -0.05 0.00 0.04 0.00 4 6 0.01 -0.09 -0.01 -0.02 0.08 0.05 0.00 0.04 0.00 5 6 0.11 0.05 0.03 -0.07 -0.04 -0.10 0.00 0.00 -0.13 6 6 -0.06 0.07 -0.01 0.05 -0.07 0.05 0.03 -0.03 0.00 7 1 0.09 0.04 0.13 -0.04 -0.02 -0.31 -0.06 -0.03 0.23 8 1 0.12 -0.35 -0.09 -0.11 0.30 0.12 0.04 -0.07 -0.21 9 1 -0.27 -0.09 0.03 0.24 0.08 -0.01 -0.13 -0.03 0.38 10 1 0.27 0.09 0.03 0.24 0.08 0.01 -0.13 -0.03 -0.38 11 1 -0.12 0.35 -0.09 -0.11 0.30 -0.12 0.04 -0.07 0.21 12 1 -0.09 -0.04 0.13 -0.04 -0.02 0.31 -0.06 -0.03 -0.23 13 1 0.23 0.16 0.03 0.21 0.14 0.01 -0.10 -0.08 -0.38 14 1 0.20 -0.30 -0.09 0.17 -0.27 -0.12 -0.03 0.07 0.21 15 1 -0.23 -0.16 0.03 0.21 0.14 -0.01 -0.10 -0.08 0.38 16 1 -0.20 0.30 -0.09 0.17 -0.27 0.12 -0.03 0.07 -0.21 10 11 12 A' A" A' Frequencies -- 865.3249 872.1252 886.0828 Red. masses -- 1.2603 1.4576 1.0880 Frc consts -- 0.5560 0.6532 0.5033 IR Inten -- 15.8145 71.6501 7.4065 Raman Activ -- 1.1345 6.2533 0.6302 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.04 0.03 -0.02 -0.03 -0.04 0.00 -0.01 2 6 0.03 -0.06 0.00 0.00 0.00 0.13 0.01 -0.01 0.00 3 6 -0.04 0.01 -0.04 0.01 0.03 -0.03 0.02 0.03 0.01 4 6 -0.04 0.01 0.04 -0.01 -0.03 -0.03 0.02 0.03 -0.01 5 6 0.03 -0.06 0.00 0.00 0.00 0.13 0.01 -0.01 0.00 6 6 0.02 0.04 -0.04 -0.03 0.02 -0.03 -0.04 0.00 0.01 7 1 0.03 -0.06 0.00 0.08 0.04 -0.39 0.04 -0.08 0.00 8 1 -0.08 0.09 0.37 -0.02 0.01 0.12 0.09 -0.15 -0.18 9 1 0.07 -0.04 0.29 0.03 0.03 -0.38 -0.21 -0.03 0.37 10 1 0.07 -0.04 -0.29 -0.03 -0.03 -0.38 -0.21 -0.03 -0.37 11 1 -0.08 0.09 -0.37 0.02 -0.01 0.12 0.09 -0.15 0.18 12 1 0.03 -0.06 0.00 -0.08 -0.04 -0.39 0.04 -0.08 0.00 13 1 -0.01 -0.08 0.29 -0.04 -0.01 -0.38 0.15 0.15 0.37 14 1 -0.03 0.12 0.37 0.01 0.02 0.12 0.07 -0.17 -0.18 15 1 -0.01 -0.08 -0.29 0.04 0.01 -0.38 0.15 0.15 -0.37 16 1 -0.03 0.12 -0.37 -0.01 -0.02 0.12 0.07 -0.17 0.18 13 14 15 A" A" A' Frequencies -- 981.1882 1085.1375 1105.8761 Red. masses -- 1.2292 1.0424 1.8274 Frc consts -- 0.6973 0.7232 1.3167 IR Inten -- 0.0000 0.0000 2.6509 Raman Activ -- 0.7784 3.8231 7.1023 Depolar (P) -- 0.7500 0.7500 0.0497 Depolar (U) -- 0.8571 0.8571 0.0948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 -0.03 0.00 0.01 -0.05 0.09 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.11 3 6 0.05 0.05 0.00 0.02 0.02 -0.01 0.04 -0.10 -0.04 4 6 -0.05 -0.05 0.00 -0.02 -0.02 -0.01 0.04 -0.10 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.11 6 6 0.07 0.00 0.00 0.03 0.00 0.01 -0.05 0.09 0.04 7 1 -0.06 0.13 0.00 -0.09 0.17 0.00 -0.10 -0.05 0.41 8 1 -0.13 0.16 0.27 -0.12 0.23 -0.24 -0.02 0.07 -0.09 9 1 0.22 -0.02 -0.27 0.20 -0.07 0.25 0.30 -0.08 -0.18 10 1 -0.22 0.02 -0.27 -0.20 0.07 0.25 0.30 -0.08 0.18 11 1 0.13 -0.16 0.27 0.12 -0.23 -0.24 -0.02 0.07 0.09 12 1 0.06 -0.13 0.00 0.09 -0.17 0.00 -0.10 -0.05 -0.41 13 1 0.12 0.18 0.27 0.06 0.20 -0.25 0.12 0.29 0.18 14 1 0.05 -0.20 -0.27 0.11 -0.23 0.24 0.04 -0.06 0.09 15 1 -0.12 -0.18 0.27 -0.06 -0.20 -0.25 0.12 0.29 -0.18 16 1 -0.05 0.20 -0.27 -0.11 0.23 0.24 0.04 -0.06 -0.09 16 17 18 A' A" A' Frequencies -- 1119.2241 1131.1484 1160.6003 Red. masses -- 1.0767 1.9131 1.2590 Frc consts -- 0.7946 1.4422 0.9992 IR Inten -- 0.2050 26.4760 0.1529 Raman Activ -- 0.0001 0.1116 19.3432 Depolar (P) -- 0.7376 0.7500 0.3186 Depolar (U) -- 0.8490 0.8571 0.4832 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.07 0.12 0.01 -0.03 0.06 0.03 2 6 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.02 -0.01 -0.03 3 6 -0.02 -0.03 0.01 0.05 -0.13 0.01 0.03 -0.05 0.03 4 6 -0.02 -0.03 -0.01 -0.05 0.13 0.01 0.03 -0.05 -0.03 5 6 0.00 0.00 0.00 0.03 0.01 0.03 -0.02 -0.01 0.03 6 6 0.04 0.00 0.01 0.07 -0.12 0.01 -0.03 0.06 -0.03 7 1 -0.12 0.24 0.00 0.07 0.03 -0.18 0.00 0.00 -0.13 8 1 -0.12 0.22 -0.25 0.03 -0.08 -0.17 0.00 0.03 0.24 9 1 0.21 -0.08 0.19 -0.38 0.17 -0.05 0.18 -0.14 0.36 10 1 0.21 -0.08 -0.19 0.38 -0.17 -0.05 0.18 -0.14 -0.36 11 1 -0.12 0.22 0.25 -0.03 0.08 -0.17 0.00 0.03 -0.24 12 1 -0.12 0.24 0.00 -0.07 -0.03 -0.18 0.00 0.00 0.13 13 1 -0.07 -0.22 0.19 0.10 0.40 -0.05 0.00 0.22 -0.36 14 1 -0.10 0.23 -0.25 0.05 -0.07 -0.17 0.02 -0.02 -0.24 15 1 -0.07 -0.22 -0.19 -0.10 -0.40 -0.05 0.00 0.22 0.36 16 1 -0.10 0.23 0.25 -0.05 0.07 -0.17 0.02 -0.02 0.24 19 20 21 A" A' A" Frequencies -- 1162.5618 1188.2008 1198.0157 Red. masses -- 1.2210 1.2193 1.2365 Frc consts -- 0.9723 1.0143 1.0456 IR Inten -- 31.4998 0.0000 0.0000 Raman Activ -- 2.9797 5.4469 6.9320 Depolar (P) -- 0.7500 0.1517 0.7500 Depolar (U) -- 0.8571 0.2635 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.00 0.05 -0.02 0.00 0.01 -0.07 2 6 0.03 0.02 0.06 -0.05 -0.02 -0.03 -0.01 0.01 0.00 3 6 -0.03 0.00 -0.03 0.04 -0.03 -0.02 0.00 0.01 0.07 4 6 0.03 0.00 -0.03 0.04 -0.03 0.02 0.00 -0.01 0.07 5 6 -0.03 -0.02 0.06 -0.05 -0.02 0.03 0.01 -0.01 0.00 6 6 0.02 0.03 -0.03 0.00 0.05 0.02 0.00 -0.01 -0.07 7 1 0.05 0.02 -0.46 0.02 0.01 -0.44 0.01 -0.01 0.00 8 1 0.04 -0.01 -0.09 0.03 -0.01 -0.38 -0.01 0.02 -0.36 9 1 0.01 -0.07 0.35 0.04 -0.04 0.03 0.01 0.06 -0.33 10 1 -0.01 0.07 0.35 0.04 -0.04 -0.03 -0.01 -0.06 -0.33 11 1 -0.04 0.01 -0.09 0.03 -0.01 0.38 0.01 -0.02 -0.36 12 1 -0.05 -0.02 -0.46 0.02 0.01 0.44 -0.01 0.01 0.00 13 1 0.05 -0.05 0.35 0.00 0.06 -0.03 0.06 -0.03 0.33 14 1 -0.02 -0.03 -0.09 0.01 0.03 0.38 0.01 -0.02 0.36 15 1 -0.05 0.05 0.35 0.00 0.06 0.03 -0.06 0.03 0.33 16 1 0.02 0.03 -0.09 0.01 0.03 -0.38 -0.01 0.02 0.36 22 23 24 A" A' A" Frequencies -- 1218.3410 1396.4754 1403.1005 Red. masses -- 1.2707 1.4489 2.0929 Frc consts -- 1.1113 1.6648 2.4276 IR Inten -- 20.4085 3.5196 2.1129 Raman Activ -- 3.2351 7.0382 2.6053 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.07 -0.03 -0.06 -0.02 -0.07 -0.06 0.03 2 6 0.00 0.00 -0.02 -0.04 0.09 0.00 0.15 0.07 -0.04 3 6 -0.02 0.03 0.07 0.07 -0.02 0.02 -0.09 -0.02 0.03 4 6 0.02 -0.03 0.07 0.07 -0.02 -0.02 0.09 0.02 0.03 5 6 0.00 0.00 -0.02 -0.04 0.09 0.00 -0.15 -0.07 -0.04 6 6 -0.01 0.03 0.07 -0.03 -0.06 0.02 0.07 0.06 0.03 7 1 0.02 0.01 -0.15 -0.22 0.45 0.00 -0.16 -0.08 -0.04 8 1 -0.02 0.06 -0.45 0.13 -0.15 0.23 0.24 -0.34 0.06 9 1 0.11 0.00 -0.13 0.09 -0.05 0.11 -0.06 0.05 -0.15 10 1 -0.11 0.00 -0.13 0.09 -0.05 -0.11 0.06 -0.05 -0.15 11 1 0.02 -0.06 -0.45 0.13 -0.15 -0.23 -0.24 0.34 0.06 12 1 -0.02 -0.01 -0.15 -0.22 0.45 0.00 0.16 0.08 -0.04 13 1 -0.06 -0.09 -0.13 -0.01 -0.10 0.11 0.00 0.08 -0.15 14 1 -0.03 0.05 -0.45 0.04 -0.20 0.23 0.12 -0.40 0.06 15 1 0.06 0.09 -0.13 -0.01 -0.10 -0.11 0.00 -0.08 -0.15 16 1 0.03 -0.05 -0.45 0.04 -0.20 -0.23 -0.12 0.40 0.06 25 26 27 A' A" A' Frequencies -- 1417.6494 1423.5421 1582.9996 Red. masses -- 1.8761 1.3468 1.3352 Frc consts -- 2.2215 1.6080 1.9713 IR Inten -- 0.1057 0.0000 10.4197 Raman Activ -- 9.9413 8.9061 0.0176 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.01 0.03 0.06 -0.02 0.03 0.01 -0.02 2 6 0.14 0.07 -0.03 0.03 -0.06 0.00 -0.05 0.10 0.00 3 6 -0.08 -0.03 0.01 -0.07 0.01 0.02 -0.02 -0.02 0.02 4 6 -0.08 -0.03 -0.01 0.07 -0.01 0.02 -0.02 -0.02 -0.02 5 6 0.14 0.07 0.03 -0.03 0.06 0.00 -0.05 0.10 0.00 6 6 -0.07 -0.05 -0.01 -0.03 -0.06 -0.02 0.03 0.01 0.02 7 1 0.15 0.07 0.02 -0.27 0.56 0.00 0.22 -0.44 0.00 8 1 -0.22 0.32 -0.20 0.13 -0.15 0.02 0.04 -0.15 -0.01 9 1 0.09 -0.05 0.10 0.08 -0.02 -0.01 0.30 -0.06 0.08 10 1 0.09 -0.05 -0.10 -0.08 0.02 -0.01 0.30 -0.06 -0.08 11 1 -0.22 0.32 0.20 -0.13 0.15 0.02 0.04 -0.15 0.01 12 1 0.15 0.07 -0.02 0.27 -0.56 0.00 0.22 -0.44 0.00 13 1 0.02 0.10 -0.10 0.04 0.07 0.01 -0.13 -0.28 0.08 14 1 0.12 -0.38 0.20 -0.04 0.20 -0.02 0.09 -0.12 -0.01 15 1 0.02 0.10 0.10 -0.04 -0.07 0.01 -0.13 -0.28 -0.08 16 1 0.12 -0.38 -0.20 0.04 -0.20 -0.02 0.09 -0.12 0.01 28 29 30 A" A" A' Frequencies -- 1599.7303 1671.4367 1687.0471 Red. masses -- 1.1983 1.2692 1.4901 Frc consts -- 1.8067 2.0891 2.4988 IR Inten -- 0.0000 0.5744 0.4907 Raman Activ -- 9.3459 3.5340 22.7610 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.01 -0.07 0.01 -0.01 0.06 0.02 2 6 0.04 -0.08 0.00 0.02 0.01 -0.02 0.05 -0.08 0.00 3 6 0.03 0.00 0.00 -0.06 0.04 0.01 -0.07 0.06 -0.01 4 6 -0.03 0.00 0.00 0.06 -0.04 0.01 -0.07 0.06 0.01 5 6 -0.04 0.08 0.00 -0.02 -0.01 -0.02 0.05 -0.08 0.00 6 6 0.02 0.02 0.00 0.01 0.07 0.01 -0.01 0.06 -0.02 7 1 0.13 -0.26 0.00 -0.03 -0.02 0.00 -0.10 0.22 0.00 8 1 0.08 -0.25 -0.05 -0.08 0.31 0.04 0.12 -0.39 -0.11 9 1 0.36 -0.04 0.03 -0.37 -0.01 -0.03 0.36 0.05 -0.06 10 1 -0.36 0.04 0.03 0.37 0.01 -0.03 0.36 0.05 0.06 11 1 -0.08 0.25 -0.05 0.08 -0.31 0.04 0.12 -0.39 0.11 12 1 -0.13 0.26 0.00 0.03 0.02 0.00 -0.10 0.22 0.00 13 1 0.19 0.31 -0.03 0.23 0.29 -0.03 -0.15 -0.11 -0.06 14 1 -0.15 0.22 0.05 -0.20 0.26 0.04 0.14 -0.21 -0.07 15 1 -0.19 -0.31 -0.03 -0.23 -0.29 -0.03 -0.15 -0.11 0.06 16 1 0.15 -0.22 0.05 0.20 -0.26 0.04 0.14 -0.21 0.07 31 32 33 A' A" A" Frequencies -- 1687.1527 1747.5797 3301.9855 Red. masses -- 1.2517 2.8549 1.0712 Frc consts -- 2.0992 5.1370 6.8815 IR Inten -- 8.0296 0.0000 0.4591 Raman Activ -- 11.1918 22.3562 20.7785 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 -0.02 0.13 -0.02 0.00 0.02 0.00 2 6 -0.01 -0.03 0.02 0.10 -0.20 0.00 0.04 0.02 -0.01 3 6 0.05 -0.02 -0.01 -0.09 0.10 0.02 0.01 -0.01 0.00 4 6 0.05 -0.02 0.01 0.09 -0.10 0.02 -0.01 0.01 0.00 5 6 -0.01 -0.03 -0.02 -0.10 0.20 0.00 -0.04 -0.02 -0.01 6 6 0.00 0.08 0.00 0.02 -0.13 -0.02 0.00 -0.02 0.00 7 1 -0.05 0.03 0.00 0.17 -0.34 0.00 0.48 0.24 0.09 8 1 -0.06 0.24 0.04 -0.07 0.30 0.01 0.17 0.07 0.00 9 1 -0.30 0.00 -0.03 -0.18 -0.09 0.01 -0.02 -0.25 -0.05 10 1 -0.30 0.00 0.03 0.18 0.09 0.01 0.02 0.25 -0.05 11 1 -0.06 0.24 -0.04 0.07 -0.30 0.01 -0.17 -0.07 0.00 12 1 -0.05 0.03 0.00 -0.17 0.34 0.00 -0.48 -0.24 0.09 13 1 -0.27 -0.32 0.00 -0.18 -0.09 -0.01 0.21 -0.14 -0.05 14 1 0.23 -0.31 -0.08 0.20 -0.24 -0.01 -0.16 -0.09 0.00 15 1 -0.27 -0.32 0.00 0.18 0.09 -0.01 -0.21 0.14 -0.05 16 1 0.23 -0.31 0.08 -0.20 0.24 -0.01 0.16 0.09 0.00 34 35 36 A" A' A" Frequencies -- 3302.9194 3307.2447 3308.9781 Red. masses -- 1.0590 1.0816 1.0751 Frc consts -- 6.8065 6.9705 6.9356 IR Inten -- 0.0002 27.4257 31.0364 Raman Activ -- 26.9112 77.8278 2.0539 Depolar (P) -- 0.7500 0.6987 0.7500 Depolar (U) -- 0.8571 0.8226 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 -0.05 -0.02 0.01 0.03 0.02 -0.01 3 6 0.03 -0.01 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 4 6 -0.03 0.01 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 5 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.03 -0.02 -0.01 6 6 0.01 0.03 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 7 1 0.00 0.00 0.00 0.58 0.28 0.11 0.36 0.18 0.07 8 1 0.36 0.15 0.00 0.06 0.02 0.00 -0.33 -0.14 0.00 9 1 -0.03 -0.30 -0.05 -0.01 -0.17 -0.03 0.02 0.20 0.03 10 1 0.03 0.30 -0.05 -0.01 -0.17 0.03 -0.02 -0.20 0.03 11 1 -0.36 -0.15 0.00 0.06 0.02 0.00 0.33 0.14 0.00 12 1 0.00 0.00 0.00 0.58 0.28 -0.11 -0.36 -0.18 0.07 13 1 -0.25 0.16 0.05 -0.15 0.10 0.03 -0.17 0.11 0.03 14 1 0.34 0.19 0.00 0.05 0.03 0.00 0.31 0.17 0.00 15 1 0.25 -0.16 0.05 -0.15 0.10 -0.03 0.17 -0.11 0.03 16 1 -0.34 -0.19 0.00 0.05 0.03 0.00 -0.31 -0.17 0.00 37 38 39 A' A' A" Frequencies -- 3317.5512 3324.6717 3379.8795 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9315 7.5049 IR Inten -- 30.9012 1.1386 0.0000 Raman Activ -- 0.2713 361.5652 23.4750 Depolar (P) -- 0.7444 0.0785 0.7500 Depolar (U) -- 0.8535 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 -0.01 0.03 -0.02 0.00 0.03 0.04 -0.01 4 6 -0.03 0.02 0.01 0.03 -0.02 0.00 -0.03 -0.04 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 -0.01 0.01 7 1 0.00 0.00 0.00 0.20 0.10 0.04 0.00 0.00 0.00 8 1 0.33 0.14 0.00 -0.33 -0.14 0.00 0.28 0.11 0.00 9 1 -0.03 -0.33 -0.06 0.02 0.30 0.05 0.02 0.38 0.07 10 1 -0.03 -0.33 0.06 0.02 0.30 -0.05 -0.02 -0.38 0.07 11 1 0.33 0.14 0.00 -0.33 -0.14 0.00 -0.28 -0.11 0.00 12 1 0.00 0.00 0.00 0.20 0.10 -0.04 0.00 0.00 0.00 13 1 0.28 -0.18 -0.06 0.25 -0.17 -0.05 0.32 -0.22 -0.07 14 1 -0.32 -0.18 0.00 -0.31 -0.18 0.00 0.26 0.16 0.00 15 1 0.28 -0.18 0.06 0.25 -0.17 0.05 -0.32 0.22 -0.07 16 1 -0.32 -0.18 0.00 -0.31 -0.18 0.00 -0.26 -0.16 0.00 40 41 42 A" A' A' Frequencies -- 3383.9712 3396.9180 3403.7355 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5215 7.5735 7.6034 IR Inten -- 1.5738 12.5648 40.0508 Raman Activ -- 36.0183 92.0532 97.8187 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 0.05 0.00 -0.01 0.05 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.02 0.04 -0.01 -0.03 -0.04 0.01 0.03 0.04 0.00 4 6 -0.02 -0.04 -0.01 -0.03 -0.04 -0.01 0.03 0.04 0.00 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.05 0.01 -0.01 0.05 0.00 0.01 0.05 0.00 0.00 7 1 0.13 0.07 0.03 0.00 0.00 0.00 -0.11 -0.06 -0.02 8 1 0.28 0.11 0.00 0.31 0.12 0.00 -0.32 -0.12 0.00 9 1 0.02 0.38 0.07 0.02 0.36 0.07 -0.02 -0.34 -0.06 10 1 -0.02 -0.38 0.07 0.02 0.36 -0.07 -0.02 -0.34 0.06 11 1 -0.28 -0.11 0.00 0.31 0.12 0.00 -0.32 -0.12 0.00 12 1 -0.13 -0.07 0.03 0.00 0.00 0.00 -0.11 -0.06 0.02 13 1 -0.31 0.21 0.07 -0.29 0.21 0.07 -0.28 0.20 0.06 14 1 -0.26 -0.16 0.00 -0.29 -0.17 0.00 -0.29 -0.18 0.00 15 1 0.31 -0.21 0.07 -0.29 0.21 -0.07 -0.28 0.20 -0.06 16 1 0.26 0.16 0.00 -0.29 -0.17 0.00 -0.29 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96285 480.18331 758.24679 X 0.00000 -0.44078 0.89762 Y 0.00000 0.89762 0.44078 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18038 0.11423 Rotational constants (GHZ): 4.53495 3.75844 2.38015 1 imaginary frequencies ignored. Zero-point vibrational energy 398742.6 (Joules/Mol) 95.30177 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.43 549.58 568.57 635.70 660.83 (Kelvin) 661.59 711.07 1235.23 1245.01 1254.79 1274.87 1411.71 1561.27 1591.11 1610.31 1627.47 1669.84 1672.66 1709.55 1723.68 1752.92 2009.21 2018.75 2039.68 2048.16 2277.58 2301.65 2404.82 2427.28 2427.43 2514.37 4750.81 4752.16 4758.38 4760.88 4773.21 4783.46 4862.89 4868.77 4887.40 4897.21 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257828D-56 -56.588670 -130.300227 Total V=0 0.185324D+14 13.267932 30.550542 Vib (Bot) 0.647376D-69 -69.188843 -159.313199 Vib (Bot) 1 0.130372D+01 0.115185 0.265224 Vib (Bot) 2 0.472684D+00 -0.325429 -0.749329 Vib (Bot) 3 0.452613D+00 -0.344273 -0.792719 Vib (Bot) 4 0.390683D+00 -0.408175 -0.939858 Vib (Bot) 5 0.370531D+00 -0.431176 -0.992819 Vib (Bot) 6 0.369944D+00 -0.431864 -0.994404 Vib (Bot) 7 0.334254D+00 -0.475923 -1.095854 Vib (V=0) 0.465327D+01 0.667758 1.537569 Vib (V=0) 1 0.189631D+01 0.277910 0.639912 Vib (V=0) 2 0.118806D+01 0.074839 0.172324 Vib (V=0) 3 0.117443D+01 0.069828 0.160784 Vib (V=0) 4 0.113453D+01 0.054817 0.126222 Vib (V=0) 5 0.112233D+01 0.050120 0.115406 Vib (V=0) 6 0.112198D+01 0.049985 0.115094 Vib (V=0) 7 0.110144D+01 0.041959 0.096615 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136263D+06 5.134377 11.822339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032236 -0.000004036 -0.000001532 2 6 0.000064473 -0.000015207 0.000015525 3 6 -0.000077377 0.000016793 -0.000014041 4 6 0.000031457 0.000073994 0.000001288 5 6 -0.000026056 -0.000062788 0.000002774 6 6 0.000021114 0.000024004 0.000005982 7 1 0.000022077 -0.000001289 0.000002523 8 1 -0.000013122 -0.000006572 -0.000008786 9 1 -0.000029654 -0.000028441 -0.000003310 10 1 0.000039891 0.000008111 0.000006486 11 1 0.000014366 0.000007875 -0.000004915 12 1 -0.000011494 -0.000018933 -0.000002205 13 1 0.000009920 0.000010658 0.000005375 14 1 0.000007150 0.000002462 -0.000002623 15 1 -0.000015200 -0.000002545 0.000001837 16 1 -0.000005310 -0.000004087 -0.000004378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077377 RMS 0.000024954 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028897 RMS 0.000010879 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03079 0.03118 0.03763 0.03992 Eigenvalues --- 0.04920 0.04995 0.05483 0.05885 0.06442 Eigenvalues --- 0.06456 0.06620 0.06644 0.06913 0.07535 Eigenvalues --- 0.08519 0.08738 0.10151 0.13073 0.13196 Eigenvalues --- 0.14246 0.16300 0.22101 0.38560 0.38610 Eigenvalues --- 0.38961 0.39090 0.39277 0.39611 0.39769 Eigenvalues --- 0.39805 0.39884 0.40186 0.40266 0.48022 Eigenvalues --- 0.48503 0.57782 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R13 1 0.55522 -0.55513 0.14997 0.14997 -0.14995 R1 D21 D34 D42 D6 1 -0.14995 0.11749 -0.11749 -0.11742 0.11742 Angle between quadratic step and forces= 44.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017723 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 6.78D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 -0.00001 0.00000 0.00004 0.00004 2.61055 R2 4.04458 0.00000 0.00000 -0.00060 -0.00060 4.04398 R3 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61055 -0.00002 0.00000 0.00000 0.00000 2.61055 R6 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R7 4.04441 0.00001 0.00000 -0.00043 -0.00043 4.04398 R8 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R9 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R10 2.61055 -0.00002 0.00000 0.00000 0.00000 2.61055 R11 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R13 2.61051 -0.00001 0.00000 0.00004 0.00004 2.61055 R14 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R16 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 A1 1.80425 0.00000 0.00000 0.00017 0.00017 1.80442 A2 2.08828 -0.00001 0.00000 -0.00018 -0.00018 2.08810 A3 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A4 1.76385 0.00001 0.00000 0.00021 0.00021 1.76406 A5 1.59499 0.00000 0.00000 0.00013 0.00013 1.59512 A6 2.00172 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12372 0.00002 0.00000 0.00007 0.00007 2.12379 A8 2.05003 -0.00001 0.00000 -0.00013 -0.00013 2.04989 A9 2.04999 -0.00001 0.00000 -0.00009 -0.00009 2.04989 A10 1.80428 0.00000 0.00000 0.00014 0.00014 1.80442 A11 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A12 2.07459 -0.00001 0.00000 -0.00020 -0.00020 2.07439 A13 1.76348 0.00003 0.00000 0.00058 0.00058 1.76406 A14 1.59504 0.00001 0.00000 0.00009 0.00009 1.59512 A15 2.00179 0.00000 0.00000 -0.00014 -0.00014 2.00165 A16 1.80428 0.00000 0.00000 0.00014 0.00014 1.80442 A17 1.59504 0.00001 0.00000 0.00009 0.00009 1.59512 A18 1.76348 0.00003 0.00000 0.00058 0.00058 1.76406 A19 2.07459 -0.00001 0.00000 -0.00020 -0.00020 2.07439 A20 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A21 2.00179 0.00000 0.00000 -0.00014 -0.00014 2.00165 A22 2.12372 0.00002 0.00000 0.00007 0.00007 2.12379 A23 2.04999 -0.00001 0.00000 -0.00009 -0.00009 2.04989 A24 2.05003 -0.00001 0.00000 -0.00013 -0.00013 2.04989 A25 1.80425 0.00000 0.00000 0.00017 0.00017 1.80442 A26 1.76385 0.00001 0.00000 0.00021 0.00021 1.76406 A27 1.59499 0.00000 0.00000 0.00013 0.00013 1.59512 A28 2.08828 -0.00001 0.00000 -0.00018 -0.00018 2.08810 A29 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A30 2.00172 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13050 -0.00001 0.00000 -0.00035 -0.00035 1.13015 D2 -1.63813 0.00000 0.00000 0.00013 0.00013 -1.63801 D3 3.07201 0.00000 0.00000 -0.00007 -0.00007 3.07194 D4 0.30338 0.00001 0.00000 0.00041 0.00041 0.30379 D5 -0.60039 -0.00001 0.00000 -0.00061 -0.00061 -0.60100 D6 2.91417 0.00000 0.00000 -0.00013 -0.00013 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17075 0.00000 0.00000 -0.00005 -0.00005 2.17070 D9 -2.09663 0.00000 0.00000 -0.00006 -0.00006 -2.09669 D10 -2.17075 0.00000 0.00000 0.00005 0.00005 -2.17070 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.01581 0.00000 0.00000 -0.00001 -0.00001 2.01580 D13 2.09663 0.00000 0.00000 0.00006 0.00006 2.09669 D14 -2.01581 0.00000 0.00000 0.00001 0.00001 -2.01580 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13052 0.00001 0.00000 0.00037 0.00037 -1.13015 D17 -3.07153 -0.00002 0.00000 -0.00041 -0.00041 -3.07194 D18 0.60051 0.00002 0.00000 0.00049 0.00049 0.60100 D19 1.63812 0.00000 0.00000 -0.00012 -0.00012 1.63801 D20 -0.30289 -0.00003 0.00000 -0.00090 -0.00090 -0.30379 D21 -2.91404 0.00001 0.00000 0.00000 0.00000 -2.91403 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09685 -0.00001 0.00000 -0.00016 -0.00016 2.09669 D24 -2.17048 -0.00001 0.00000 -0.00022 -0.00022 -2.17070 D25 2.17048 0.00001 0.00000 0.00022 0.00022 2.17070 D26 -2.01586 0.00000 0.00000 0.00006 0.00006 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09685 0.00001 0.00000 0.00016 0.00016 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01586 0.00000 0.00000 -0.00006 -0.00006 2.01580 D31 1.13052 -0.00001 0.00000 -0.00037 -0.00037 1.13015 D32 -1.63812 0.00000 0.00000 0.00012 0.00012 -1.63801 D33 -0.60051 -0.00002 0.00000 -0.00049 -0.00049 -0.60100 D34 2.91404 -0.00001 0.00000 0.00000 0.00000 2.91403 D35 3.07153 0.00002 0.00000 0.00041 0.00041 3.07194 D36 0.30289 0.00003 0.00000 0.00090 0.00090 0.30379 D37 -1.13050 0.00001 0.00000 0.00035 0.00035 -1.13015 D38 -3.07201 0.00000 0.00000 0.00007 0.00007 -3.07194 D39 0.60039 0.00001 0.00000 0.00061 0.00061 0.60100 D40 1.63813 0.00000 0.00000 -0.00013 -0.00013 1.63801 D41 -0.30338 -0.00001 0.00000 -0.00041 -0.00041 -0.30379 D42 -2.91417 0.00000 0.00000 0.00013 0.00013 -2.91404 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-9.021573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1403 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1402 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3759 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.6498 -DE/DX = 0.0 ! ! A3 A(2,1,14) 118.8539 -DE/DX = 0.0 ! ! A4 A(6,1,13) 101.0613 -DE/DX = 0.0 ! ! A5 A(6,1,14) 91.3862 -DE/DX = 0.0 ! ! A6 A(13,1,14) 114.6899 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6799 -DE/DX = 0.0 ! ! A8 A(1,2,12) 117.4579 -DE/DX = 0.0 ! ! A9 A(3,2,12) 117.4557 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3776 -DE/DX = 0.0 ! ! A11 A(2,3,10) 119.6433 -DE/DX = 0.0 ! ! A12 A(2,3,11) 118.8652 -DE/DX = 0.0 ! ! A13 A(4,3,10) 101.0401 -DE/DX = 0.0 ! ! A14 A(4,3,11) 91.3889 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6944 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3776 -DE/DX = 0.0 ! ! A17 A(3,4,8) 91.3889 -DE/DX = 0.0 ! ! A18 A(3,4,9) 101.0401 -DE/DX = 0.0 ! ! A19 A(5,4,8) 118.8652 -DE/DX = 0.0 ! ! A20 A(5,4,9) 119.6433 -DE/DX = 0.0 ! ! A21 A(8,4,9) 114.6944 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6799 -DE/DX = 0.0 ! ! A23 A(4,5,7) 117.4557 -DE/DX = 0.0 ! ! A24 A(6,5,7) 117.4579 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3759 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0613 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3862 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6498 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8539 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6899 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.773 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -93.858 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 176.0131 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 17.3821 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -34.3996 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 166.9694 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 124.3747 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -120.128 -DE/DX = 0.0 ! ! D10 D(13,1,6,5) -124.3747 -DE/DX = 0.0 ! ! D11 D(13,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(13,1,6,16) 115.4973 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 120.128 -DE/DX = 0.0 ! ! D14 D(14,1,6,15) -115.4973 -DE/DX = 0.0 ! ! D15 D(14,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7739 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -175.9857 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 34.4066 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 93.8576 -DE/DX = 0.0 ! ! D20 D(12,2,3,10) -17.3542 -DE/DX = 0.0 ! ! D21 D(12,2,3,11) -166.9619 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,8) 120.1408 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -124.3592 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 124.3592 -DE/DX = 0.0 ! ! D26 D(10,3,4,8) -115.5 -DE/DX = 0.0 ! ! D27 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -120.1408 -DE/DX = 0.0 ! ! D29 D(11,3,4,8) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,9) 115.5 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7739 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) -93.8576 -DE/DX = 0.0 ! ! D33 D(8,4,5,6) -34.4066 -DE/DX = 0.0 ! ! D34 D(8,4,5,7) 166.9619 -DE/DX = 0.0 ! ! D35 D(9,4,5,6) 175.9857 -DE/DX = 0.0 ! ! D36 D(9,4,5,7) 17.3542 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.773 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -176.0131 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 34.3996 -DE/DX = 0.0 ! ! D40 D(7,5,6,1) 93.858 -DE/DX = 0.0 ! ! D41 D(7,5,6,15) -17.3821 -DE/DX = 0.0 ! ! D42 D(7,5,6,16) -166.9694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|ZH2613|19-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.2394446068,0.6240085112,-2.4170683206|C,1.0 789950977,1.3018145783,-1.2241027638|C,0.897968632,0.633570807,-0.0286 658173|C,-0.9819542003,-0.3544970246,-0.2934463343|C,-1.3624281611,0.0 186279795,-1.5679686404|C,-0.6405585323,-0.3641015288,-2.6818601485|H, -2.0028846613,0.8785059523,-1.6629555807|H,-0.5263048254,-1.3165310736 ,-0.1490161586|H,-1.5293001266,0.0144321482,0.5536771724|H,0.711905730 8,1.1923865693,0.8693431324|H,1.399360794,-0.3044213102,0.1222070691|H ,0.7500808664,2.3254359181,-1.2752100716|H,1.3135527771,1.1754594083,- 3.3356145438|H,1.7619037087,-0.3146194187,-2.4138006187|H,-0.928419717 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 15:50:00 2016.