Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1328. 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_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 2.76983 -0.99723 0.37729 C 1.82554 -0.49702 -0.39102 C 0.68195 0.35843 0.09605 C -0.68195 -0.35843 -0.09605 C -1.82554 0.49702 0.39102 C -2.76983 0.99723 -0.37729 H -1.83007 0.70761 1.44714 H -0.819 -0.59746 -1.14524 H -0.65722 -1.29327 0.45521 H 0.65722 1.29327 -0.45521 H 0.819 0.59746 1.14524 H 1.83007 -0.70761 -1.44714 H 3.55529 -1.61278 -0.01806 H 2.79869 -0.80916 1.43496 H -3.55529 1.61278 0.01806 H -2.79869 0.80916 -1.43496 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.68195 -0.35843 -0.09605 C -1.82554 0.49702 0.39102 C -2.76983 0.99723 -0.37729 C 2.76983 -0.99723 0.37729 C 1.82554 -0.49702 -0.39102 C 0.68195 0.35843 0.09605 H 1.83007 -0.70761 -1.44714 H 2.79869 -0.80916 1.43496 H 3.55529 -1.61278 -0.01806 H -3.55529 1.61278 0.01806 H -2.79869 0.80916 -1.43496 H -1.83007 0.70761 1.44714 H -0.65722 -1.29327 0.45521 H -0.819 -0.59746 -1.14524 H 0.65722 1.29327 -0.45521 H 0.819 0.59746 1.14524 Iteration 1 RMS(Cart)= 0.13468419 RMS(Int)= 0.86294810 Iteration 2 RMS(Cart)= 0.12572344 RMS(Int)= 0.81460830 Iteration 3 RMS(Cart)= 0.10732232 RMS(Int)= 0.77388005 Iteration 4 RMS(Cart)= 0.08816362 RMS(Int)= 0.74292095 Iteration 5 RMS(Cart)= 0.07077593 RMS(Int)= 0.71865514 Iteration 6 RMS(Cart)= 0.06488731 RMS(Int)= 0.69923515 Iteration 7 RMS(Cart)= 0.06065189 RMS(Int)= 0.68403300 Iteration 8 RMS(Cart)= 0.05474550 RMS(Int)= 0.67111999 Iteration 9 RMS(Cart)= 0.05137744 RMS(Int)= 0.66100112 Iteration 10 RMS(Cart)= 0.04858076 RMS(Int)= 0.65389416 Iteration 11 RMS(Cart)= 0.04544811 RMS(Int)= 0.64948768 Iteration 12 RMS(Cart)= 0.04221938 RMS(Int)= 0.64743337 Iteration 13 RMS(Cart)= 0.03937031 RMS(Int)= 0.64733716 Iteration 14 RMS(Cart)= 0.03693053 RMS(Int)= 0.64612365 Iteration 15 RMS(Cart)= 0.04914101 RMS(Int)= 0.62536826 Iteration 16 RMS(Cart)= 0.03150684 RMS(Int)= 0.61641313 Iteration 17 RMS(Cart)= 0.03056735 RMS(Int)= 0.61180486 Iteration 18 RMS(Cart)= 0.01087175 RMS(Int)= 0.60972020 Iteration 19 RMS(Cart)= 0.00223264 RMS(Int)= 0.60877254 Iteration 20 RMS(Cart)= 0.00090503 RMS(Int)= 0.60831932 Iteration 21 RMS(Cart)= 0.00040185 RMS(Int)= 0.60809921 Iteration 22 RMS(Cart)= 0.00018790 RMS(Int)= 0.60799157 Iteration 23 RMS(Cart)= 0.00009024 RMS(Int)= 0.60793874 Iteration 24 RMS(Cart)= 0.00004391 RMS(Int)= 0.60791276 Iteration 25 RMS(Cart)= 0.00002151 RMS(Int)= 0.60789997 Iteration 26 RMS(Cart)= 0.00001057 RMS(Int)= 0.60789368 Iteration 27 RMS(Cart)= 0.00000520 RMS(Int)= 0.60789058 Iteration 28 RMS(Cart)= 0.00000256 RMS(Int)= 0.60788905 Iteration 29 RMS(Cart)= 0.00000126 RMS(Int)= 0.60788830 Iteration 30 RMS(Cart)= 0.00000062 RMS(Int)= 0.60788793 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.60788774 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.60788765 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.60788761 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.60788759 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.60788758 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.60788757 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60788757 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60788757 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60788757 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6462 0.1822 0.1591 0.8735 2 11.2173 7.0930 -4.1415 -4.1243 0.9959 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6462 -0.1822 -0.2052 1.1265 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 7.0930 4.1415 4.1587 1.0041 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6462 -0.1822 -0.2052 1.1265 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6462 0.1822 0.1591 0.8735 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 0.5126 1.0021 0.7154 0.4895 0.6843 18 2.1270 1.9256 -0.1038 -0.2014 1.9403 19 2.1262 2.2759 -0.1035 0.1497 -1.4459 20 2.5477 2.2649 -0.3284 -0.2828 0.8613 21 1.6623 1.7298 0.1237 0.0675 0.5457 22 2.0300 2.0436 -0.0750 0.0136 -0.1810 23 2.1783 2.1453 0.0000 -0.0329 24 2.0888 2.0599 -0.0364 -0.0289 0.7927 25 2.0160 2.0599 0.0364 0.0440 1.2073 26 1.9434 1.0021 -0.7154 -0.9413 1.3157 27 1.9194 1.9256 0.1038 0.0062 0.0597 28 1.9192 2.2759 0.1035 0.3567 3.4459 29 1.8910 2.2649 0.3284 0.3739 1.1387 30 1.9096 1.7298 -0.1237 -0.1798 1.4543 31 1.8800 2.0436 0.0750 0.1636 2.1810 32 1.9434 1.0021 -0.7154 -0.9413 1.3157 33 1.9096 1.7298 -0.1237 -0.1798 1.4543 34 1.8910 2.2649 0.3284 0.3739 1.1387 35 1.9192 2.2759 0.1035 0.3567 3.4459 36 1.9194 1.9256 0.1038 0.0062 0.0597 37 1.8800 2.0436 0.0750 0.1636 2.1810 38 2.1783 2.1453 0.0000 -0.0329 39 2.0160 2.0599 0.0364 0.0440 1.2073 40 2.0888 2.0599 -0.0364 -0.0289 0.7927 41 0.5126 1.0021 0.7154 0.4895 0.6843 42 2.5477 2.2649 -0.3284 -0.2828 0.8613 43 1.6623 1.7298 0.1237 0.0675 0.5457 44 2.1270 1.9256 -0.1038 -0.2014 1.9403 45 2.1262 2.2759 -0.1035 0.1497 -1.4459 46 2.0300 2.0436 -0.0750 0.0136 -0.1810 47 0.4684 1.1006 0.7665 0.6322 0.8248 48 -2.6543 -1.8341 0.7661 0.8203 1.0707 49 3.1260 -3.0018 -2.6558 -6.1279 2.3073 50 0.0033 0.3467 0.4854 0.3433 0.7073 51 -0.0191 -0.1684 -0.0496 -0.1493 3.0129 52 3.1414 -3.1031 -0.0499 -6.2445 125.0878 53 3.1416 3.1416 0.0000 0.0000 54 -2.3575 -1.5663 0.6644 0.7912 1.1908 55 0.4111 0.8278 0.3027 0.4166 1.3766 56 2.3575 1.5663 -0.6644 -0.7912 1.1908 57 3.1416 3.1416 0.0000 0.0000 58 -0.3729 -0.7475 -0.3618 -0.3746 1.0354 59 -0.4111 -0.8278 -0.3027 -0.4166 1.3766 60 0.3729 0.7475 0.3618 0.3746 1.0354 61 3.1416 3.1416 0.0000 0.0000 62 -2.0013 -1.1006 0.7665 0.9007 1.1752 63 2.1856 3.0018 -2.6558 0.8162 -0.3073 64 0.1182 0.1684 -0.0496 0.0502 -1.0129 65 1.1221 1.8341 0.7661 0.7120 0.9293 66 -0.9742 -0.3467 0.4854 0.6275 1.2927 67 -3.0416 3.1031 -0.0499 6.1447 -123.0878 68 3.1416 3.1416 0.0000 0.0000 69 -1.0165 -0.8278 0.3027 0.1887 0.6234 70 1.0287 1.5663 0.6644 0.5377 0.8092 71 -1.0287 -1.5663 -0.6644 -0.5377 0.8092 72 1.0965 0.7475 -0.3618 -0.3490 0.9646 73 3.1416 3.1416 0.0000 0.0000 74 1.0165 0.8278 -0.3027 -0.1887 0.6234 75 3.1416 3.1416 0.0000 0.0000 76 -1.0965 -0.7475 0.3618 0.3490 0.9646 77 2.0013 1.1006 -0.7665 -0.9007 1.1752 78 -1.1221 -1.8341 -0.7661 -0.7120 0.9293 79 -0.1182 -0.1684 0.0496 -0.0502 -1.0129 80 3.0416 -3.1031 0.0499 -6.1447 -123.0878 81 -2.1856 -3.0018 2.6558 -0.8162 -0.3073 82 0.9742 0.3467 -0.4854 -0.6275 1.2927 83 -0.4684 -1.1006 -0.7665 -0.6322 0.8248 84 -3.1260 3.0018 2.6558 6.1279 2.3073 85 0.0191 0.1684 0.0496 0.1493 3.0129 86 2.6543 1.8341 -0.7661 -0.8203 1.0707 87 -0.0033 -0.3467 -0.4854 -0.3433 0.7073 88 -3.1414 3.1031 0.0499 6.2445 125.0878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4003 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7534 5.9359 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) 1.4003 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,12) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7534 1.5528 5.9359 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) 1.4003 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) 1.4003 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) 57.4156 29.3678 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,13) 110.3279 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,14) 130.398 121.8227 109.9612 estimate D2E/DX2 ! ! A4 A(6,1,13) 129.7672 145.9727 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,14) 99.1086 95.2423 109.4122 estimate D2E/DX2 ! ! A6 A(13,1,14) 117.0875 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.9179 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,12) 118.0256 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,12) 118.0256 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.4156 111.3488 29.3678 estimate D2E/DX2 ! ! A11 A(2,3,10) 110.3279 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,11) 130.398 109.9612 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,10) 129.7672 108.3445 145.9727 estimate D2E/DX2 ! ! A14 A(4,3,11) 99.1086 109.4122 95.2423 estimate D2E/DX2 ! ! A15 A(10,3,11) 117.0875 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 57.4156 111.3488 29.3678 estimate D2E/DX2 ! ! A17 A(3,4,8) 99.1086 109.4122 95.2423 estimate D2E/DX2 ! ! A18 A(3,4,9) 129.7672 108.3445 145.9727 estimate D2E/DX2 ! ! A19 A(5,4,8) 130.398 109.9612 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,9) 110.3279 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(8,4,9) 117.0875 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.9179 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,7) 118.0256 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,7) 118.0256 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 57.4156 29.3678 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,15) 129.7672 145.9727 108.3445 estimate D2E/DX2 ! ! A27 A(1,6,16) 99.1086 95.2423 109.4122 estimate D2E/DX2 ! ! A28 A(5,6,15) 110.3279 121.8675 109.9726 estimate D2E/DX2 ! ! A29 A(5,6,16) 130.398 121.8227 109.9612 estimate D2E/DX2 ! ! A30 A(15,6,16) 117.0875 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 63.0608 26.8372 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -105.084 -152.081 -64.2899 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -171.9933 179.1081 -125.2257 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 19.862 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(14,1,2,3) -9.6489 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(14,1,2,12) -177.7936 179.9897 174.2692 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -89.7431 -135.0765 -58.9374 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 47.4285 23.5562 58.2398 estimate D2E/DX2 ! ! D10 D(13,1,6,5) 89.7431 135.0765 58.9374 estimate D2E/DX2 ! ! D11 D(13,1,6,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D12 D(13,1,6,16) -42.8284 -21.3673 -62.8228 estimate D2E/DX2 ! ! D13 D(14,1,6,5) -47.4285 -23.5562 -58.2398 estimate D2E/DX2 ! ! D14 D(14,1,6,15) 42.8284 21.3673 62.8228 estimate D2E/DX2 ! ! D15 D(14,1,6,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -63.0608 -114.6688 -26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 171.9933 125.2257 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 9.6489 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(12,2,3,4) 105.084 64.2899 152.081 estimate D2E/DX2 ! ! D20 D(12,2,3,10) -19.862 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(12,2,3,11) 177.7936 -174.2692 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,8) -47.4285 -58.2398 -23.5562 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 89.7431 58.9374 135.0765 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -89.7431 -58.9374 -135.0765 estimate D2E/DX2 ! ! D26 D(10,3,4,8) 42.8284 62.8228 21.3673 estimate D2E/DX2 ! ! D27 D(10,3,4,9) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) 47.4285 58.2398 23.5562 estimate D2E/DX2 ! ! D29 D(11,3,4,8) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(11,3,4,9) -42.8284 -62.8228 -21.3673 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 63.0608 114.6688 26.8372 estimate D2E/DX2 ! ! D32 D(3,4,5,7) -105.084 -64.2899 -152.081 estimate D2E/DX2 ! ! D33 D(8,4,5,6) -9.6489 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(8,4,5,7) -177.7936 174.2692 179.9897 estimate D2E/DX2 ! ! D35 D(9,4,5,6) -171.9933 -125.2257 179.1081 estimate D2E/DX2 ! ! D36 D(9,4,5,7) 19.862 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -63.0608 -26.8372 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 171.9933 -179.1081 125.2257 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 9.6489 1.0921 6.7722 estimate D2E/DX2 ! ! D40 D(7,5,6,1) 105.084 152.081 64.2899 estimate D2E/DX2 ! ! D41 D(7,5,6,15) -19.862 -0.1899 -55.8156 estimate D2E/DX2 ! ! D42 D(7,5,6,16) 177.7936 -179.9897 -174.2692 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 1.691789 -0.743815 0.326570 2 6 0 1.500147 0.346606 -0.530860 3 6 0 1.006121 1.581508 -0.092810 4 6 0 -1.006121 -1.581508 0.092810 5 6 0 -1.500147 -0.346606 0.530860 6 6 0 -1.691789 0.743815 -0.326570 7 1 0 -1.557174 -0.172039 1.592009 8 1 0 -0.834916 -1.951916 -0.906817 9 1 0 -1.070944 -2.313247 0.883766 10 1 0 1.070944 2.313247 -0.883766 11 1 0 0.834916 1.951916 0.906817 12 1 0 1.557174 0.172039 -1.592009 13 1 0 2.207172 -1.540071 -0.188806 14 1 0 1.647335 -0.803260 1.403723 15 1 0 -2.207172 1.540071 0.188806 16 1 0 -1.647335 0.803260 -1.403723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400333 0.000000 3 C 2.460315 1.400333 0.000000 4 C 2.834624 3.223036 3.753430 0.000000 5 C 3.223036 3.257230 3.223036 1.400333 0.000000 6 C 3.753430 3.223036 2.834624 2.460315 1.400333 7 H 3.533274 3.758028 3.533274 2.130225 1.076924 8 H 3.060227 3.298039 4.066584 1.079708 2.255320 9 H 3.225876 3.960617 4.520732 1.079470 2.043633 10 H 3.346041 2.043633 1.079470 4.520732 3.960617 11 H 2.887540 2.255320 1.079708 4.066584 3.298039 12 H 2.130225 1.076924 2.130225 3.533274 3.758028 13 H 1.079470 2.043633 3.346041 3.225876 3.960617 14 H 1.079708 2.255320 2.887540 3.060227 3.298039 15 H 4.520732 3.960617 3.225876 3.346041 2.043633 16 H 4.066584 3.298039 3.060227 2.887540 2.255320 6 7 8 9 10 6 C 0.000000 7 H 2.130225 0.000000 8 H 2.887540 3.151786 0.000000 9 H 3.346041 2.307119 1.841862 0.000000 10 H 3.225876 4.383277 4.671665 5.395952 0.000000 11 H 3.060227 3.271508 4.617089 4.671665 1.841862 12 H 3.533274 4.467161 3.271508 4.383277 2.307119 13 H 4.520732 4.383277 3.152690 3.534722 4.077014 14 H 4.066584 3.271508 3.580444 3.152690 3.908638 15 H 1.079470 2.307119 3.908638 4.077014 3.534722 16 H 1.079708 3.151786 2.915122 3.908638 3.152690 11 12 13 14 15 11 H 0.000000 12 H 3.151786 0.000000 13 H 3.908638 2.307119 0.000000 14 H 2.915122 3.151786 1.841862 0.000000 15 H 3.152690 4.383277 5.395952 4.671665 0.000000 16 H 3.580444 3.271508 4.671665 4.617089 1.841862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.417312 -1.230157 2 6 0 -0.665481 1.486446 0.000000 3 6 0 0.000000 1.417312 1.230157 4 6 0 0.000000 -1.417312 -1.230157 5 6 0 0.665481 -1.486446 0.000000 6 6 0 0.000000 -1.417312 1.230157 7 1 0 1.739059 -1.401626 0.000000 8 1 0 -1.055092 -1.446263 -1.457561 9 1 0 0.683065 -1.630026 -2.038507 10 1 0 -0.683065 1.630026 2.038507 11 1 0 1.055092 1.446263 1.457561 12 1 0 -1.739059 1.401626 0.000000 13 1 0 -0.683065 1.630026 -2.038507 14 1 0 1.055092 1.446263 -1.457561 15 1 0 0.683065 -1.630026 2.038507 16 1 0 -1.055092 -1.446263 1.457561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3446277 2.5831279 1.8361924 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0694440109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.78D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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 (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.540316343 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17708 -11.17671 -11.17638 -11.17619 -11.17060 Alpha occ. eigenvalues -- -11.17043 -1.06112 -1.04475 -0.91325 -0.89460 Alpha occ. eigenvalues -- -0.74829 -0.74784 -0.63580 -0.63257 -0.61028 Alpha occ. eigenvalues -- -0.60286 -0.51518 -0.51325 -0.50161 -0.49637 Alpha occ. eigenvalues -- -0.44077 -0.34478 -0.22528 Alpha virt. eigenvalues -- 0.05907 0.20197 0.26003 0.28220 0.28311 Alpha virt. eigenvalues -- 0.31005 0.32459 0.32867 0.34362 0.37175 Alpha virt. eigenvalues -- 0.38552 0.40380 0.42502 0.51226 0.51988 Alpha virt. eigenvalues -- 0.57783 0.58086 0.85805 0.87414 0.92728 Alpha virt. eigenvalues -- 0.93835 0.95512 1.00749 1.02007 1.02490 Alpha virt. eigenvalues -- 1.05110 1.06923 1.10264 1.12054 1.13843 Alpha virt. eigenvalues -- 1.18216 1.26477 1.29488 1.30559 1.32843 Alpha virt. eigenvalues -- 1.33521 1.34768 1.38697 1.39327 1.40860 Alpha virt. eigenvalues -- 1.41036 1.47832 1.57985 1.58223 1.63882 Alpha virt. eigenvalues -- 1.71682 1.79295 1.83668 2.01680 2.15630 Alpha virt. eigenvalues -- 2.15971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264883 0.435847 -0.097296 0.074761 -0.006487 -0.006947 2 C 0.435847 5.193323 0.435847 -0.006487 -0.013629 -0.006487 3 C -0.097296 0.435847 5.264883 -0.006947 -0.006487 0.074761 4 C 0.074761 -0.006487 -0.006947 5.264883 0.435847 -0.097296 5 C -0.006487 -0.013629 -0.006487 0.435847 5.193323 0.435847 6 C -0.006947 -0.006487 0.074761 -0.097296 0.435847 5.264883 7 H 0.000116 0.000059 0.000116 -0.040392 0.411571 -0.040392 8 H -0.000767 0.000022 0.000038 0.390160 -0.031133 -0.000153 9 H -0.000124 0.000038 0.000005 0.386184 -0.065104 0.003844 10 H 0.003844 -0.065104 0.386184 0.000005 0.000038 -0.000124 11 H -0.000153 -0.031133 0.390160 0.000038 0.000022 -0.000767 12 H -0.040392 0.411571 -0.040392 0.000116 0.000059 0.000116 13 H 0.386184 -0.065104 0.003844 -0.000124 0.000038 0.000005 14 H 0.390160 -0.031133 -0.000153 -0.000767 0.000022 0.000038 15 H 0.000005 0.000038 -0.000124 0.003844 -0.065104 0.386184 16 H 0.000038 0.000022 -0.000767 -0.000153 -0.031133 0.390160 7 8 9 10 11 12 1 C 0.000116 -0.000767 -0.000124 0.003844 -0.000153 -0.040392 2 C 0.000059 0.000022 0.000038 -0.065104 -0.031133 0.411571 3 C 0.000116 0.000038 0.000005 0.386184 0.390160 -0.040392 4 C -0.040392 0.390160 0.386184 0.000005 0.000038 0.000116 5 C 0.411571 -0.031133 -0.065104 0.000038 0.000022 0.000059 6 C -0.040392 -0.000153 0.003844 -0.000124 -0.000767 0.000116 7 H 0.446332 0.001347 -0.002877 0.000000 0.000085 0.000003 8 H 0.001347 0.442476 -0.023389 0.000000 0.000001 0.000085 9 H -0.002877 -0.023389 0.502249 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.502249 -0.023389 -0.002877 11 H 0.000085 0.000001 0.000000 -0.023389 0.442476 0.001347 12 H 0.000003 0.000085 0.000000 -0.002877 0.001347 0.446332 13 H 0.000000 0.000071 -0.000007 -0.000119 0.000002 -0.002877 14 H 0.000085 0.000009 0.000071 0.000002 0.000674 0.001347 15 H -0.002877 0.000002 -0.000119 -0.000007 0.000071 0.000000 16 H 0.001347 0.000674 0.000002 0.000071 0.000009 0.000085 13 14 15 16 1 C 0.386184 0.390160 0.000005 0.000038 2 C -0.065104 -0.031133 0.000038 0.000022 3 C 0.003844 -0.000153 -0.000124 -0.000767 4 C -0.000124 -0.000767 0.003844 -0.000153 5 C 0.000038 0.000022 -0.065104 -0.031133 6 C 0.000005 0.000038 0.386184 0.390160 7 H 0.000000 0.000085 -0.002877 0.001347 8 H 0.000071 0.000009 0.000002 0.000674 9 H -0.000007 0.000071 -0.000119 0.000002 10 H -0.000119 0.000002 -0.000007 0.000071 11 H 0.000002 0.000674 0.000071 0.000009 12 H -0.002877 0.001347 0.000000 0.000085 13 H 0.502249 -0.023389 0.000000 0.000000 14 H -0.023389 0.442476 0.000000 0.000001 15 H 0.000000 0.000000 0.502249 -0.023389 16 H 0.000000 0.000001 -0.023389 0.442476 Mulliken charges: 1 1 C -0.403673 2 C -0.257692 3 C -0.403673 4 C -0.403673 5 C -0.257692 6 C -0.403673 7 H 0.225477 8 H 0.220556 9 H 0.199225 10 H 0.199225 11 H 0.220556 12 H 0.225477 13 H 0.199225 14 H 0.220556 15 H 0.199225 16 H 0.220556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016108 2 C -0.032215 3 C 0.016108 4 C 0.016108 5 C -0.032215 6 C 0.016108 Electronic spatial extent (au): = 716.5973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5189 YY= -43.2015 ZZ= -37.0667 XY= 0.0573 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7435 YY= -4.9392 ZZ= 1.1957 XY= 0.0573 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.7703 YYYY= -611.4759 ZZZZ= -336.0402 XXXY= 36.7729 XXXZ= 0.0000 YYYX= 43.1357 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.0010 XXZZ= -67.3347 YYZZ= -138.6441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.2911 N-N= 2.120694440109D+02 E-N=-9.618418990559D+02 KE= 2.305743435245D+02 Symmetry AG KE= 7.471528496305D+01 Symmetry BG KE= 3.936876821699D+01 Symmetry AU KE= 4.113616984945D+01 Symmetry BU KE= 7.535412049505D+01 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 -0.008159933 -0.007716252 -0.040577756 2 6 -0.023736222 0.004644029 0.064557223 3 6 -0.007102005 -0.011304027 -0.039930688 4 6 0.007102005 0.011304027 0.039930688 5 6 0.023736222 -0.004644029 -0.064557223 6 6 0.008159933 0.007716252 0.040577756 7 1 -0.009713787 -0.003560274 -0.003858911 8 1 -0.006895407 0.012904753 0.004541522 9 1 0.012025380 -0.008975199 -0.008974414 10 1 -0.012025380 0.008975199 0.008974414 11 1 0.006895407 -0.012904753 -0.004541522 12 1 0.009713787 0.003560274 0.003858911 13 1 -0.006281912 -0.010502766 0.012487336 14 1 -0.000542444 0.012319415 -0.009090792 15 1 0.006281912 0.010502766 -0.012487336 16 1 0.000542444 -0.012319415 0.009090792 ------------------------------------------------------------------- Cartesian Forces: Max 0.064557223 RMS 0.019896305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028534473 RMS 0.009761674 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 --- 0.00478 0.01034 0.01073 0.01865 0.02110 Eigenvalues --- 0.02114 0.02481 0.02485 0.02489 0.02489 Eigenvalues --- 0.02901 0.03074 0.03469 0.03714 0.06660 Eigenvalues --- 0.06752 0.10237 0.10400 0.10456 0.10984 Eigenvalues --- 0.11597 0.11823 0.13017 0.13261 0.15626 Eigenvalues --- 0.15665 0.17190 0.21467 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.41509 0.43286 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D27 D8 D25 D10 1 0.24149 0.24149 0.22822 0.22822 0.22822 D24 D12 D14 D26 D30 1 0.22822 0.22455 0.22455 0.22455 0.22455 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03975 -0.03975 0.00000 0.01865 2 R2 -0.65291 0.65291 -0.01876 0.01034 3 R3 0.00171 -0.00171 0.00000 0.01073 4 R4 0.00143 -0.00143 0.00000 0.00478 5 R5 -0.03975 0.03975 -0.00588 0.02110 6 R6 0.00000 0.00000 0.00000 0.02114 7 R7 0.65291 -0.65291 0.00000 0.02481 8 R8 -0.00171 0.00171 0.00000 0.02485 9 R9 -0.00143 0.00143 0.00000 0.02489 10 R10 -0.03975 0.03975 -0.00396 0.02489 11 R11 -0.00143 0.00143 -0.00639 0.02901 12 R12 -0.00171 0.00171 0.00000 0.03074 13 R13 0.03975 -0.03975 0.00000 0.03469 14 R14 0.00000 0.00000 0.00000 0.03714 15 R15 0.00171 -0.00171 0.01921 0.06660 16 R16 0.00143 -0.00143 0.00000 0.06752 17 A1 0.08388 -0.08388 0.00000 0.10237 18 A2 -0.00009 0.00009 0.00000 0.10400 19 A3 -0.00532 0.00532 0.00520 0.10456 20 A4 -0.01933 0.01933 0.00000 0.10984 21 A5 -0.00360 0.00360 0.00000 0.11597 22 A6 -0.01146 0.01146 0.00000 0.11823 23 A7 0.00000 0.00000 -0.01717 0.13017 24 A8 0.00179 -0.00179 0.00000 0.13261 25 A9 -0.00179 0.00179 0.00000 0.15626 26 A10 -0.08388 0.08388 0.00000 0.15665 27 A11 0.00009 -0.00009 0.00000 0.17190 28 A12 0.00532 -0.00532 0.02883 0.21467 29 A13 0.01933 -0.01933 0.00000 0.36029 30 A14 0.00360 -0.00360 -0.00042 0.36030 31 A15 0.01146 -0.01146 -0.00968 0.36030 32 A16 -0.08388 0.08388 -0.00085 0.36030 33 A17 0.00360 -0.00360 0.00000 0.36058 34 A18 0.01933 -0.01933 -0.00024 0.36058 35 A19 0.00532 -0.00532 -0.00036 0.36058 36 A20 0.00009 -0.00009 -0.00113 0.36058 37 A21 0.01146 -0.01146 -0.00120 0.36369 38 A22 0.00000 0.00000 -0.00246 0.36369 39 A23 -0.00179 0.00179 -0.00528 0.41509 40 A24 0.00179 -0.00179 0.00000 0.43286 41 A25 0.08388 -0.08388 0.00000 0.45565 42 A26 -0.01933 0.01933 0.00000 0.45565 43 A27 -0.00360 0.00360 0.000001000.00000 44 A28 -0.00009 0.00009 0.000001000.00000 45 A29 -0.00532 0.00532 0.000001000.00000 46 A30 -0.01146 0.01146 0.000001000.00000 47 D1 0.07564 -0.07564 0.000001000.00000 48 D2 0.07584 -0.07584 0.000001000.00000 49 D3 0.05320 -0.05320 0.000001000.00000 50 D4 0.05340 -0.05340 0.000001000.00000 51 D5 -0.01496 0.01496 0.000001000.00000 52 D6 -0.01476 0.01476 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08171 -0.08171 0.000001000.00000 55 D9 0.03500 -0.03500 0.000001000.00000 56 D10 -0.08171 0.08171 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04671 0.04671 0.000001000.00000 59 D13 -0.03500 0.03500 0.000001000.00000 60 D14 0.04671 -0.04671 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.07564 -0.07564 0.000001000.00000 63 D17 0.05320 -0.05320 0.000001000.00000 64 D18 -0.01496 0.01496 0.000001000.00000 65 D19 0.07584 -0.07584 0.000001000.00000 66 D20 0.05340 -0.05340 0.000001000.00000 67 D21 -0.01476 0.01476 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03500 -0.03500 0.000001000.00000 70 D24 0.08171 -0.08171 0.000001000.00000 71 D25 -0.08171 0.08171 0.000001000.00000 72 D26 -0.04671 0.04671 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03500 0.03500 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04671 -0.04671 0.000001000.00000 77 D31 -0.07564 0.07564 0.000001000.00000 78 D32 -0.07584 0.07584 0.000001000.00000 79 D33 0.01496 -0.01496 0.000001000.00000 80 D34 0.01476 -0.01476 0.000001000.00000 81 D35 -0.05320 0.05320 0.000001000.00000 82 D36 -0.05340 0.05340 0.000001000.00000 83 D37 -0.07564 0.07564 0.000001000.00000 84 D38 -0.05320 0.05320 0.000001000.00000 85 D39 0.01496 -0.01496 0.000001000.00000 86 D40 -0.07584 0.07584 0.000001000.00000 87 D41 -0.05340 0.05340 0.000001000.00000 88 D42 0.01476 -0.01476 0.000001000.00000 RFO step: Lambda0=1.865114984D-02 Lambda=-2.26757444D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.06515633 RMS(Int)= 0.00061859 Iteration 2 RMS(Cart)= 0.00088052 RMS(Int)= 0.00031176 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00031176 ClnCor: largest displacement from symmetrization is 1.97D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R2 7.09296 -0.02834 0.00000 -0.19683 -0.19642 6.89654 R3 2.03990 -0.00121 0.00000 -0.00080 -0.00081 2.03909 R4 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R5 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R6 2.03509 -0.00387 0.00000 -0.00252 -0.00252 2.03257 R7 7.09296 -0.02834 0.00000 -0.19687 -0.19642 6.89654 R8 2.03990 -0.00121 0.00000 -0.00080 -0.00081 2.03909 R9 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R10 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R11 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R12 2.03990 -0.00121 0.00000 -0.00080 -0.00081 2.03909 R13 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R14 2.03509 -0.00387 0.00000 -0.00252 -0.00252 2.03257 R15 2.03990 -0.00121 0.00000 -0.00080 -0.00081 2.03909 R16 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 A1 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A2 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A3 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24669 A4 2.26487 0.00559 0.00000 0.00409 0.00446 2.26932 A5 1.72977 -0.00303 0.00000 -0.00726 -0.00729 1.72248 A6 2.04356 -0.00125 0.00000 -0.00200 -0.00213 2.04143 A7 2.14532 0.02853 0.00000 0.02199 0.02134 2.16667 A8 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A9 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A10 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A11 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A12 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24669 A13 2.26487 0.00559 0.00000 0.00409 0.00446 2.26932 A14 1.72977 -0.00303 0.00000 -0.00726 -0.00729 1.72248 A15 2.04356 -0.00125 0.00000 -0.00200 -0.00213 2.04143 A16 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A17 1.72977 -0.00303 0.00000 -0.00726 -0.00729 1.72248 A18 2.26487 0.00559 0.00000 0.00409 0.00446 2.26932 A19 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24669 A20 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A21 2.04356 -0.00125 0.00000 -0.00200 -0.00213 2.04143 A22 2.14532 0.02853 0.00000 0.02199 0.02134 2.16667 A23 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A24 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A25 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A26 2.26487 0.00559 0.00000 0.00409 0.00446 2.26932 A27 1.72977 -0.00303 0.00000 -0.00726 -0.00729 1.72248 A28 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A29 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24669 A30 2.04356 -0.00125 0.00000 -0.00200 -0.00213 2.04143 D1 1.10062 -0.00216 0.00000 -0.02443 -0.02462 1.07600 D2 -1.83406 -0.00403 0.00000 -0.01707 -0.01701 -1.85107 D3 -3.00185 -0.00418 0.00000 -0.03834 -0.03877 -3.04062 D4 0.34666 -0.00605 0.00000 -0.03098 -0.03116 0.31550 D5 -0.16840 0.00141 0.00000 -0.01753 -0.01763 -0.18604 D6 -3.10308 -0.00046 0.00000 -0.01017 -0.01002 -3.11311 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.56631 0.01134 0.00000 0.03227 0.03194 -1.53437 D9 0.82778 0.01130 0.00000 0.02330 0.02314 0.85092 D10 1.56631 -0.01134 0.00000 -0.03227 -0.03194 1.53437 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.74750 -0.00004 0.00000 -0.00896 -0.00880 -0.75630 D13 -0.82778 -0.01130 0.00000 -0.02330 -0.02314 -0.85092 D14 0.74750 0.00004 0.00000 0.00896 0.00880 0.75630 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.10062 0.00216 0.00000 0.02442 0.02462 -1.07600 D17 3.00185 0.00418 0.00000 0.03833 0.03877 3.04062 D18 0.16840 -0.00141 0.00000 0.01753 0.01763 0.18604 D19 1.83406 0.00403 0.00000 0.01707 0.01701 1.85107 D20 -0.34666 0.00605 0.00000 0.03097 0.03116 -0.31550 D21 3.10308 0.00046 0.00000 0.01017 0.01002 3.11311 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82778 -0.01130 0.00000 -0.02331 -0.02314 -0.85092 D24 1.56631 -0.01134 0.00000 -0.03227 -0.03194 1.53437 D25 -1.56631 0.01134 0.00000 0.03227 0.03194 -1.53437 D26 0.74750 0.00004 0.00000 0.00897 0.00880 0.75630 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82778 0.01130 0.00000 0.02331 0.02314 0.85092 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.74750 -0.00004 0.00000 -0.00897 -0.00880 -0.75630 D31 1.10062 -0.00216 0.00000 -0.02442 -0.02462 1.07600 D32 -1.83406 -0.00403 0.00000 -0.01707 -0.01701 -1.85107 D33 -0.16840 0.00141 0.00000 -0.01753 -0.01763 -0.18604 D34 -3.10308 -0.00046 0.00000 -0.01017 -0.01002 -3.11311 D35 -3.00185 -0.00418 0.00000 -0.03833 -0.03877 -3.04062 D36 0.34666 -0.00605 0.00000 -0.03097 -0.03116 0.31550 D37 -1.10062 0.00216 0.00000 0.02443 0.02462 -1.07600 D38 3.00185 0.00418 0.00000 0.03834 0.03877 3.04062 D39 0.16840 -0.00141 0.00000 0.01753 0.01763 0.18604 D40 1.83406 0.00403 0.00000 0.01707 0.01701 1.85107 D41 -0.34666 0.00605 0.00000 0.03098 0.03116 -0.31550 D42 3.10308 0.00046 0.00000 0.01017 0.01002 3.11311 Item Value Threshold Converged? Maximum Force 0.028534 0.000450 NO RMS Force 0.009762 0.000300 NO Maximum Displacement 0.203191 0.001800 NO RMS Displacement 0.065566 0.001200 NO Predicted change in Energy=-2.119418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.622916 -0.769151 0.322873 2 6 0 1.437451 0.330293 -0.518804 3 6 0 0.934951 1.563962 -0.097912 4 6 0 -0.934951 -1.563962 0.097912 5 6 0 -1.437451 -0.330293 0.518804 6 6 0 -1.622916 0.769151 -0.322873 7 1 0 -1.504376 -0.158900 1.578540 8 1 0 -0.768178 -1.916230 -0.905366 9 1 0 -0.963420 -2.307655 0.879219 10 1 0 0.963420 2.307655 -0.879219 11 1 0 0.768178 1.916230 0.905366 12 1 0 1.504376 0.158900 -1.578540 13 1 0 2.112973 -1.590851 -0.176109 14 1 0 1.572302 -0.810817 1.397198 15 1 0 -2.112973 1.590851 0.176109 16 1 0 -1.572302 0.810817 -1.397198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396995 0.000000 3 C 2.468557 1.396995 0.000000 4 C 2.687938 3.097875 3.649491 0.000000 5 C 3.097875 3.126989 3.097875 1.396995 0.000000 6 C 3.649491 3.097875 2.687938 2.468557 1.396995 7 H 3.424772 3.645889 3.424772 2.119127 1.075591 8 H 2.922616 3.171922 3.957823 1.076324 2.234140 9 H 3.060335 3.831112 4.421314 1.079041 2.065082 10 H 3.368486 2.065082 1.079041 4.421314 3.831112 11 H 2.877698 2.234140 1.076324 3.957823 3.171922 12 H 2.119127 1.075591 2.119127 3.424772 3.645889 13 H 1.079041 2.065082 3.368486 3.060335 3.831112 14 H 1.076324 2.234140 2.877698 2.922616 3.171922 15 H 4.421314 3.831112 3.060335 3.368486 2.065082 16 H 3.957823 3.171922 2.922616 2.877698 2.234140 6 7 8 9 10 6 C 0.000000 7 H 2.119127 0.000000 8 H 2.877698 3.130492 0.000000 9 H 3.368486 2.323539 1.837410 0.000000 10 H 3.060335 4.267844 4.565120 5.301501 0.000000 11 H 2.922616 3.150211 4.508534 4.565120 1.837410 12 H 3.424772 4.372727 3.150211 4.267844 2.323539 13 H 4.421314 4.267844 2.989768 3.330424 4.124826 14 H 3.957823 3.150211 3.464330 2.989768 3.908667 15 H 1.079041 2.323539 3.908667 4.124826 3.330424 16 H 1.076324 3.130492 2.885359 3.908667 2.989768 11 12 13 14 15 11 H 0.000000 12 H 3.130492 0.000000 13 H 3.908667 2.323539 0.000000 14 H 2.885359 3.130492 1.837410 0.000000 15 H 2.989768 4.267844 5.301501 4.565120 0.000000 16 H 3.464330 3.150211 4.565120 4.508534 1.837410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.343969 -1.234278 2 6 0 -0.649647 1.422137 0.000000 3 6 0 0.000000 1.343969 1.234278 4 6 0 0.000000 -1.343969 -1.234278 5 6 0 0.649647 -1.422137 0.000000 6 6 0 0.000000 -1.343969 1.234278 7 1 0 1.722571 -1.346452 0.000000 8 1 0 -1.055545 -1.373397 -1.442680 9 1 0 0.667489 -1.525578 -2.062413 10 1 0 -0.667489 1.525578 2.062413 11 1 0 1.055545 1.373397 1.442680 12 1 0 -1.722571 1.346452 0.000000 13 1 0 -0.667489 1.525578 -2.062413 14 1 0 1.055545 1.373397 -1.442680 15 1 0 0.667489 -1.525578 2.062413 16 1 0 -1.055545 -1.373397 1.442680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3382548 2.8347855 1.9504408 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5392681488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.65D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001136 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.561931435 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0039 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 -0.014217799 -0.005524047 -0.035225659 2 6 -0.016271345 0.004518499 0.051656463 3 6 -0.011572508 -0.014495089 -0.033607699 4 6 0.011572508 0.014495089 0.033607699 5 6 0.016271345 -0.004518499 -0.051656463 6 6 0.014217799 0.005524047 0.035225659 7 1 -0.008933170 -0.002998982 -0.002023011 8 1 -0.006722543 0.009784712 0.002443766 9 1 0.008915514 -0.005965260 -0.008013991 10 1 -0.008915514 0.005965260 0.008013991 11 1 0.006722543 -0.009784712 -0.002443766 12 1 0.008933170 0.002998982 0.002023011 13 1 -0.005149511 -0.006806478 0.010317420 14 1 0.000755874 0.010450200 -0.006093206 15 1 0.005149511 0.006806478 -0.010317420 16 1 -0.000755874 -0.010450200 0.006093206 ------------------------------------------------------------------- Cartesian Forces: Max 0.051656463 RMS 0.016640647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027521391 RMS 0.007975363 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 --- -0.00350 0.00490 0.01037 0.01826 0.02090 Eigenvalues --- 0.02115 0.02467 0.02467 0.02474 0.02669 Eigenvalues --- 0.03032 0.03162 0.03433 0.03686 0.06692 Eigenvalues --- 0.06710 0.10178 0.10287 0.10294 0.11197 Eigenvalues --- 0.11603 0.12021 0.13048 0.13383 0.15629 Eigenvalues --- 0.15659 0.17332 0.21594 0.36029 0.36030 Eigenvalues --- 0.36030 0.36040 0.36058 0.36058 0.36058 Eigenvalues --- 0.36082 0.36369 0.36379 0.41178 0.43249 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D16 D1 D37 1 0.63786 0.63786 -0.11630 0.11630 -0.11630 D31 D39 D33 D18 D5 1 0.11630 -0.10900 0.10900 -0.10900 0.10900 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03935 -0.03935 0.00000 0.01826 2 R2 -0.65430 0.65430 0.00000 0.00490 3 R3 0.00172 -0.00172 0.00000 0.01037 4 R4 0.00143 -0.00143 -0.01849 -0.00350 5 R5 -0.03935 0.03935 -0.00266 0.02090 6 R6 0.00000 0.00000 0.00000 0.02115 7 R7 0.65430 -0.65430 0.00000 0.02467 8 R8 -0.00172 0.00172 0.00000 0.02467 9 R9 -0.00143 0.00143 0.00000 0.02474 10 R10 -0.03935 0.03935 0.00152 0.02669 11 R11 -0.00143 0.00143 0.00000 0.03032 12 R12 -0.00172 0.00172 -0.00684 0.03162 13 R13 0.03935 -0.03935 0.00000 0.03433 14 R14 0.00000 0.00000 0.00000 0.03686 15 R15 0.00172 -0.00172 0.00000 0.06692 16 R16 0.00143 -0.00143 0.01565 0.06710 17 A1 0.08186 -0.08186 0.00000 0.10178 18 A2 0.00137 -0.00137 0.00000 0.10287 19 A3 -0.00473 0.00473 0.00427 0.10294 20 A4 -0.01987 0.01987 0.00000 0.11197 21 A5 -0.00176 0.00176 0.00000 0.11603 22 A6 -0.01217 0.01217 0.00000 0.12021 23 A7 0.00000 0.00000 -0.01318 0.13048 24 A8 0.00190 -0.00190 0.00000 0.13383 25 A9 -0.00190 0.00190 0.00000 0.15629 26 A10 -0.08186 0.08186 0.00000 0.15659 27 A11 -0.00137 0.00137 0.00000 0.17332 28 A12 0.00473 -0.00473 0.02212 0.21594 29 A13 0.01987 -0.01987 0.00000 0.36029 30 A14 0.00176 -0.00176 0.00000 0.36030 31 A15 0.01217 -0.01217 0.00000 0.36030 32 A16 -0.08186 0.08186 -0.00492 0.36040 33 A17 0.00176 -0.00176 0.00000 0.36058 34 A18 0.01987 -0.01987 0.00000 0.36058 35 A19 0.00473 -0.00473 0.00000 0.36058 36 A20 -0.00137 0.00137 -0.00511 0.36082 37 A21 0.01217 -0.01217 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00231 0.36379 39 A23 -0.00190 0.00190 -0.00444 0.41178 40 A24 0.00190 -0.00190 0.00000 0.43249 41 A25 0.08186 -0.08186 0.00000 0.45565 42 A26 -0.01987 0.01987 0.00000 0.45565 43 A27 -0.00176 0.00176 0.000001000.00000 44 A28 0.00137 -0.00137 0.000001000.00000 45 A29 -0.00473 0.00473 0.000001000.00000 46 A30 -0.01217 0.01217 0.000001000.00000 47 D1 0.07424 -0.07424 0.000001000.00000 48 D2 0.07445 -0.07445 0.000001000.00000 49 D3 0.05318 -0.05318 0.000001000.00000 50 D4 0.05339 -0.05339 0.000001000.00000 51 D5 -0.01385 0.01385 0.000001000.00000 52 D6 -0.01364 0.01364 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08149 -0.08149 0.000001000.00000 55 D9 0.03606 -0.03606 0.000001000.00000 56 D10 -0.08149 0.08149 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04543 0.04543 0.000001000.00000 59 D13 -0.03606 0.03606 0.000001000.00000 60 D14 0.04543 -0.04543 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.07424 -0.07424 0.000001000.00000 63 D17 0.05318 -0.05318 0.000001000.00000 64 D18 -0.01385 0.01385 0.000001000.00000 65 D19 0.07445 -0.07445 0.000001000.00000 66 D20 0.05339 -0.05339 0.000001000.00000 67 D21 -0.01364 0.01364 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03606 -0.03606 0.000001000.00000 70 D24 0.08149 -0.08149 0.000001000.00000 71 D25 -0.08149 0.08149 0.000001000.00000 72 D26 -0.04543 0.04543 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03606 0.03606 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04543 -0.04543 0.000001000.00000 77 D31 -0.07424 0.07424 0.000001000.00000 78 D32 -0.07445 0.07445 0.000001000.00000 79 D33 0.01385 -0.01385 0.000001000.00000 80 D34 0.01364 -0.01364 0.000001000.00000 81 D35 -0.05318 0.05318 0.000001000.00000 82 D36 -0.05339 0.05339 0.000001000.00000 83 D37 -0.07424 0.07424 0.000001000.00000 84 D38 -0.05318 0.05318 0.000001000.00000 85 D39 0.01385 -0.01385 0.000001000.00000 86 D40 -0.07445 0.07445 0.000001000.00000 87 D41 -0.05339 0.05339 0.000001000.00000 88 D42 0.01364 -0.01364 0.000001000.00000 RFO step: Lambda0=1.826234027D-02 Lambda=-2.39450324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.05696041 RMS(Int)= 0.00126561 Iteration 2 RMS(Cart)= 0.00211234 RMS(Int)= 0.00030575 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00030575 ClnCor: largest displacement from symmetrization is 9.98D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63994 -0.00466 0.00000 -0.00584 -0.00642 2.63351 R2 6.89654 -0.02752 0.00000 -0.20591 -0.20546 6.69108 R3 2.03909 -0.00193 0.00000 -0.00336 -0.00335 2.03574 R4 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R5 2.63994 -0.00466 0.00000 -0.00585 -0.00642 2.63351 R6 2.03257 -0.00192 0.00000 0.00155 0.00155 2.03413 R7 6.89654 -0.02752 0.00000 -0.20589 -0.20546 6.69108 R8 2.03909 -0.00193 0.00000 -0.00336 -0.00335 2.03574 R9 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R10 2.63994 -0.00466 0.00000 -0.00585 -0.00642 2.63351 R11 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R12 2.03909 -0.00193 0.00000 -0.00336 -0.00335 2.03574 R13 2.63994 -0.00466 0.00000 -0.00584 -0.00642 2.63351 R14 2.03257 -0.00192 0.00000 0.00155 0.00155 2.03413 R15 2.03909 -0.00193 0.00000 -0.00336 -0.00335 2.03574 R16 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 A1 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A2 1.96167 0.01304 0.00000 0.01759 0.01795 1.97962 A3 2.24669 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A4 2.26932 0.00533 0.00000 0.01434 0.01453 2.28385 A5 1.72248 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A6 2.04143 -0.00085 0.00000 0.00146 0.00126 2.04269 A7 2.16667 0.02098 0.00000 0.00653 0.00581 2.17248 A8 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A9 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A10 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A11 1.96167 0.01304 0.00000 0.01758 0.01795 1.97962 A12 2.24669 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A13 2.26932 0.00533 0.00000 0.01434 0.01453 2.28385 A14 1.72248 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A15 2.04143 -0.00085 0.00000 0.00146 0.00126 2.04269 A16 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A17 1.72248 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A18 2.26932 0.00533 0.00000 0.01434 0.01453 2.28385 A19 2.24669 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A20 1.96167 0.01304 0.00000 0.01758 0.01795 1.97962 A21 2.04143 -0.00085 0.00000 0.00146 0.00126 2.04269 A22 2.16667 0.02098 0.00000 0.00653 0.00581 2.17248 A23 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A24 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A25 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A26 2.26932 0.00533 0.00000 0.01434 0.01453 2.28385 A27 1.72248 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A28 1.96167 0.01304 0.00000 0.01759 0.01795 1.97962 A29 2.24669 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A30 2.04143 -0.00085 0.00000 0.00146 0.00126 2.04269 D1 1.07600 -0.00274 0.00000 -0.03235 -0.03267 1.04333 D2 -1.85107 -0.00376 0.00000 -0.01918 -0.01923 -1.87030 D3 -3.04062 -0.00361 0.00000 -0.02505 -0.02542 -3.06604 D4 0.31550 -0.00463 0.00000 -0.01187 -0.01199 0.30351 D5 -0.18604 -0.00008 0.00000 -0.03004 -0.03011 -0.21614 D6 -3.11311 -0.00109 0.00000 -0.01687 -0.01667 -3.12978 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.53437 0.00854 0.00000 0.00427 0.00395 -1.53042 D9 0.85092 0.00903 0.00000 0.01726 0.01717 0.86810 D10 1.53437 -0.00854 0.00000 -0.00427 -0.00395 1.53042 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.75630 0.00049 0.00000 0.01299 0.01322 -0.74308 D13 -0.85092 -0.00903 0.00000 -0.01726 -0.01717 -0.86810 D14 0.75630 -0.00049 0.00000 -0.01299 -0.01322 0.74308 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.07600 0.00274 0.00000 0.03235 0.03267 -1.04333 D17 3.04062 0.00361 0.00000 0.02505 0.02542 3.06604 D18 0.18604 0.00008 0.00000 0.03004 0.03011 0.21614 D19 1.85107 0.00376 0.00000 0.01918 0.01923 1.87030 D20 -0.31550 0.00463 0.00000 0.01187 0.01199 -0.30351 D21 3.11311 0.00109 0.00000 0.01687 0.01667 3.12978 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.85092 -0.00903 0.00000 -0.01726 -0.01717 -0.86810 D24 1.53437 -0.00854 0.00000 -0.00426 -0.00395 1.53042 D25 -1.53437 0.00854 0.00000 0.00426 0.00395 -1.53042 D26 0.75630 -0.00049 0.00000 -0.01300 -0.01322 0.74308 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.85092 0.00903 0.00000 0.01726 0.01717 0.86810 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75630 0.00049 0.00000 0.01300 0.01322 -0.74308 D31 1.07600 -0.00274 0.00000 -0.03235 -0.03267 1.04333 D32 -1.85107 -0.00376 0.00000 -0.01918 -0.01923 -1.87030 D33 -0.18604 -0.00008 0.00000 -0.03004 -0.03011 -0.21614 D34 -3.11311 -0.00109 0.00000 -0.01687 -0.01667 -3.12978 D35 -3.04062 -0.00361 0.00000 -0.02505 -0.02542 -3.06604 D36 0.31550 -0.00463 0.00000 -0.01187 -0.01199 0.30351 D37 -1.07600 0.00274 0.00000 0.03235 0.03267 -1.04333 D38 3.04062 0.00361 0.00000 0.02505 0.02542 3.06604 D39 0.18604 0.00008 0.00000 0.03004 0.03011 0.21614 D40 1.85107 0.00376 0.00000 0.01918 0.01923 1.87030 D41 -0.31550 0.00463 0.00000 0.01187 0.01199 -0.30351 D42 3.11311 0.00109 0.00000 0.01687 0.01667 3.12978 Item Value Threshold Converged? Maximum Force 0.027521 0.000450 NO RMS Force 0.007975 0.000300 NO Maximum Displacement 0.162231 0.001800 NO RMS Displacement 0.058874 0.001200 NO Predicted change in Energy=-1.655766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552175 -0.789590 0.318681 2 6 0 1.379697 0.314015 -0.514634 3 6 0 0.864830 1.541422 -0.101725 4 6 0 -0.864830 -1.541422 0.101725 5 6 0 -1.379697 -0.314015 0.514634 6 6 0 -1.552175 0.789590 -0.318681 7 1 0 -1.457878 -0.145837 1.574949 8 1 0 -0.705309 -1.879454 -0.907051 9 1 0 -0.877571 -2.292697 0.873689 10 1 0 0.877571 2.292697 -0.873689 11 1 0 0.705309 1.879454 0.907051 12 1 0 1.457878 0.145837 -1.574949 13 1 0 2.032054 -1.622529 -0.167564 14 1 0 1.499666 -0.814467 1.392909 15 1 0 -2.032054 1.622529 0.167564 16 1 0 -1.499666 0.814467 -1.392909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393596 0.000000 3 C 2.466334 1.393596 0.000000 4 C 2.540519 2.976650 3.540768 0.000000 5 C 2.976650 3.011324 2.976650 1.393596 0.000000 6 C 3.540768 2.976650 2.540519 2.466334 1.393596 7 H 3.324613 3.553823 3.324613 2.114179 1.076413 8 H 2.790422 3.051647 3.849192 1.075798 2.219592 9 H 2.910504 3.717210 4.322946 1.077267 2.072736 10 H 3.373030 2.072736 1.077267 4.322946 3.717210 11 H 2.861321 2.219592 1.075798 3.849192 3.051647 12 H 2.114179 1.076413 2.114179 3.324613 3.553823 13 H 1.077267 2.072736 3.373030 2.910504 3.717210 14 H 1.075798 2.219592 2.861321 2.790422 3.051647 15 H 4.322946 3.717210 2.910504 3.373030 2.072736 16 H 3.849192 3.051647 2.790422 2.861321 2.219592 6 7 8 9 10 6 C 0.000000 7 H 2.114179 0.000000 8 H 2.861321 3.119634 0.000000 9 H 3.373030 2.331852 1.836158 0.000000 10 H 2.910504 4.170923 4.462451 5.211496 0.000000 11 H 2.790422 3.037642 4.405701 4.462451 1.836158 12 H 3.324613 4.302159 3.037642 4.170923 2.331852 13 H 4.322946 4.170923 2.847105 3.162159 4.142516 14 H 3.849192 3.037642 3.359453 2.847105 3.896016 15 H 1.077267 2.331852 3.896016 4.142516 3.162159 16 H 1.075798 3.119634 2.850311 3.896016 2.847105 11 12 13 14 15 11 H 0.000000 12 H 3.119634 0.000000 13 H 3.896016 2.331852 0.000000 14 H 2.850311 3.119634 1.836158 0.000000 15 H 2.847105 4.170923 5.211496 4.462451 0.000000 16 H 3.359453 3.037642 4.462451 4.405701 1.836158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.270259 -1.233167 2 6 0 -0.642702 1.361600 0.000000 3 6 0 0.000000 1.270259 1.233167 4 6 0 0.000000 -1.270259 -1.233167 5 6 0 0.642702 -1.361600 0.000000 6 6 0 0.000000 -1.270259 1.233167 7 1 0 1.717093 -1.295660 0.000000 8 1 0 -1.057968 -1.304678 -1.425156 9 1 0 0.655520 -1.438786 -2.071258 10 1 0 -0.655520 1.438786 2.071258 11 1 0 1.057968 1.304678 1.425156 12 1 0 -1.717093 1.295660 0.000000 13 1 0 -0.655520 1.438786 -2.071258 14 1 0 1.057968 1.304678 -1.425156 15 1 0 0.655520 -1.438786 2.071258 16 1 0 -1.057968 -1.304678 1.425156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3566548 3.1073915 2.0747244 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2511130843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.54D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001830 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.578026065 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0036 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 -0.017509373 -0.004414313 -0.030473744 2 6 -0.009406278 0.004842653 0.042229714 3 6 -0.014219649 -0.015570834 -0.028461625 4 6 0.014219649 0.015570834 0.028461625 5 6 0.009406278 -0.004842653 -0.042229714 6 6 0.017509373 0.004414313 0.030473744 7 1 -0.008178136 -0.002790752 -0.002102895 8 1 -0.006993473 0.007813690 0.002336789 9 1 0.007253376 -0.005687993 -0.006851668 10 1 -0.007253376 0.005687993 0.006851668 11 1 0.006993473 -0.007813690 -0.002336789 12 1 0.008178136 0.002790752 0.002102895 13 1 -0.003781197 -0.006087292 0.008975383 14 1 0.002012889 0.009077086 -0.005383102 15 1 0.003781197 0.006087292 -0.008975383 16 1 -0.002012889 -0.009077086 0.005383102 ------------------------------------------------------------------- Cartesian Forces: Max 0.042229714 RMS 0.014402638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024555421 RMS 0.006825858 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00320 0.00503 0.00996 0.01782 0.02088 Eigenvalues --- 0.02118 0.02406 0.02410 0.02412 0.02835 Eigenvalues --- 0.02985 0.03089 0.03377 0.03609 0.06693 Eigenvalues --- 0.06906 0.10167 0.10284 0.10408 0.11345 Eigenvalues --- 0.11711 0.12164 0.13105 0.13502 0.15598 Eigenvalues --- 0.15622 0.17424 0.21630 0.36029 0.36030 Eigenvalues --- 0.36030 0.36048 0.36058 0.36058 0.36058 Eigenvalues --- 0.36108 0.36369 0.36385 0.40903 0.43179 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D33 D18 1 0.55265 0.55265 -0.19257 0.19257 -0.19257 D5 D16 D1 D37 D31 1 0.19257 -0.15520 0.15520 -0.15520 0.15520 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03887 -0.03887 0.00000 0.01782 2 R2 -0.65535 0.65535 0.00000 0.00503 3 R3 0.00172 -0.00172 0.00000 0.00996 4 R4 0.00143 -0.00143 -0.01643 0.00320 5 R5 -0.03887 0.03887 -0.00173 0.02088 6 R6 0.00000 0.00000 0.00000 0.02118 7 R7 0.65535 -0.65535 0.00000 0.02406 8 R8 -0.00172 0.00172 0.00000 0.02410 9 R9 -0.00143 0.00143 0.00000 0.02412 10 R10 -0.03887 0.03887 -0.00388 0.02835 11 R11 -0.00143 0.00143 0.00000 0.02985 12 R12 -0.00172 0.00172 -0.00499 0.03089 13 R13 0.03887 -0.03887 0.00000 0.03377 14 R14 0.00000 0.00000 0.00000 0.03609 15 R15 0.00172 -0.00172 0.00000 0.06693 16 R16 0.00143 -0.00143 -0.01395 0.06906 17 A1 0.07961 -0.07961 0.00000 0.10167 18 A2 0.00152 -0.00152 0.00000 0.10284 19 A3 -0.00459 0.00459 0.00289 0.10408 20 A4 -0.01950 0.01950 0.00000 0.11345 21 A5 -0.00003 0.00003 0.00000 0.11711 22 A6 -0.01254 0.01254 0.00000 0.12164 23 A7 0.00000 0.00000 -0.01125 0.13105 24 A8 0.00230 -0.00230 0.00000 0.13502 25 A9 -0.00230 0.00230 0.00000 0.15598 26 A10 -0.07961 0.07961 0.00000 0.15622 27 A11 -0.00152 0.00152 0.00000 0.17424 28 A12 0.00459 -0.00459 0.01817 0.21630 29 A13 0.01950 -0.01950 0.00000 0.36029 30 A14 0.00003 -0.00003 0.00000 0.36030 31 A15 0.01254 -0.01254 0.00000 0.36030 32 A16 -0.07961 0.07961 -0.00521 0.36048 33 A17 0.00003 -0.00003 0.00000 0.36058 34 A18 0.01950 -0.01950 0.00000 0.36058 35 A19 0.00459 -0.00459 0.00000 0.36058 36 A20 -0.00152 0.00152 0.00287 0.36108 37 A21 0.01254 -0.01254 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00210 0.36385 39 A23 -0.00230 0.00230 -0.00357 0.40903 40 A24 0.00230 -0.00230 0.00000 0.43179 41 A25 0.07961 -0.07961 0.00000 0.45565 42 A26 -0.01950 0.01950 0.00000 0.45565 43 A27 -0.00003 0.00003 0.000001000.00000 44 A28 0.00152 -0.00152 0.000001000.00000 45 A29 -0.00459 0.00459 0.000001000.00000 46 A30 -0.01254 0.01254 0.000001000.00000 47 D1 0.07349 -0.07349 0.000001000.00000 48 D2 0.07377 -0.07377 0.000001000.00000 49 D3 0.05285 -0.05285 0.000001000.00000 50 D4 0.05312 -0.05312 0.000001000.00000 51 D5 -0.01294 0.01294 0.000001000.00000 52 D6 -0.01266 0.01266 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08175 -0.08175 0.000001000.00000 55 D9 0.03700 -0.03700 0.000001000.00000 56 D10 -0.08175 0.08175 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04476 0.04476 0.000001000.00000 59 D13 -0.03700 0.03700 0.000001000.00000 60 D14 0.04476 -0.04476 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.07349 -0.07349 0.000001000.00000 63 D17 0.05285 -0.05285 0.000001000.00000 64 D18 -0.01294 0.01294 0.000001000.00000 65 D19 0.07377 -0.07377 0.000001000.00000 66 D20 0.05312 -0.05312 0.000001000.00000 67 D21 -0.01266 0.01266 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03700 -0.03700 0.000001000.00000 70 D24 0.08175 -0.08175 0.000001000.00000 71 D25 -0.08175 0.08175 0.000001000.00000 72 D26 -0.04476 0.04476 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03700 0.03700 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04476 -0.04476 0.000001000.00000 77 D31 -0.07349 0.07349 0.000001000.00000 78 D32 -0.07377 0.07377 0.000001000.00000 79 D33 0.01294 -0.01294 0.000001000.00000 80 D34 0.01266 -0.01266 0.000001000.00000 81 D35 -0.05285 0.05285 0.000001000.00000 82 D36 -0.05312 0.05312 0.000001000.00000 83 D37 -0.07349 0.07349 0.000001000.00000 84 D38 -0.05285 0.05285 0.000001000.00000 85 D39 0.01294 -0.01294 0.000001000.00000 86 D40 -0.07377 0.07377 0.000001000.00000 87 D41 -0.05312 0.05312 0.000001000.00000 88 D42 0.01266 -0.01266 0.000001000.00000 RFO step: Lambda0=1.782133026D-02 Lambda=-1.82080599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.05446163 RMS(Int)= 0.00108543 Iteration 2 RMS(Cart)= 0.00157869 RMS(Int)= 0.00033382 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00033382 ClnCor: largest displacement from symmetrization is 4.22D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63351 -0.00355 0.00000 -0.00418 -0.00482 2.62869 R2 6.69108 -0.02456 0.00000 -0.20384 -0.20331 6.48777 R3 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R4 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R5 2.63351 -0.00355 0.00000 -0.00418 -0.00482 2.62869 R6 2.03413 -0.00191 0.00000 0.00049 0.00049 2.03461 R7 6.69108 -0.02456 0.00000 -0.20383 -0.20331 6.48777 R8 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R9 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R10 2.63351 -0.00355 0.00000 -0.00418 -0.00482 2.62869 R11 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R12 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R13 2.63351 -0.00355 0.00000 -0.00418 -0.00482 2.62869 R14 2.03413 -0.00191 0.00000 0.00049 0.00049 2.03461 R15 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R16 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 A1 0.96509 -0.00710 0.00000 -0.00813 -0.00892 0.95617 A2 1.97962 0.01129 0.00000 0.01949 0.01978 1.99941 A3 2.22605 -0.00987 0.00000 -0.02362 -0.02376 2.20229 A4 2.28385 0.00552 0.00000 0.02365 0.02377 2.30763 A5 1.71860 -0.00280 0.00000 -0.00478 -0.00471 1.71388 A6 2.04269 -0.00103 0.00000 -0.00211 -0.00244 2.04025 A7 2.17248 0.01629 0.00000 0.00362 0.00271 2.17519 A8 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A9 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A10 0.96509 -0.00710 0.00000 -0.00813 -0.00892 0.95617 A11 1.97962 0.01129 0.00000 0.01949 0.01978 1.99941 A12 2.22605 -0.00987 0.00000 -0.02362 -0.02376 2.20229 A13 2.28385 0.00552 0.00000 0.02365 0.02377 2.30763 A14 1.71860 -0.00280 0.00000 -0.00478 -0.00471 1.71388 A15 2.04269 -0.00103 0.00000 -0.00211 -0.00244 2.04025 A16 0.96509 -0.00710 0.00000 -0.00813 -0.00892 0.95617 A17 1.71860 -0.00280 0.00000 -0.00478 -0.00471 1.71388 A18 2.28385 0.00552 0.00000 0.02365 0.02377 2.30763 A19 2.22605 -0.00987 0.00000 -0.02362 -0.02376 2.20229 A20 1.97962 0.01129 0.00000 0.01949 0.01978 1.99941 A21 2.04269 -0.00103 0.00000 -0.00211 -0.00244 2.04025 A22 2.17248 0.01629 0.00000 0.00362 0.00271 2.17519 A23 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A24 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A25 0.96509 -0.00710 0.00000 -0.00813 -0.00892 0.95617 A26 2.28385 0.00552 0.00000 0.02365 0.02377 2.30763 A27 1.71860 -0.00280 0.00000 -0.00478 -0.00471 1.71388 A28 1.97962 0.01129 0.00000 0.01949 0.01978 1.99941 A29 2.22605 -0.00987 0.00000 -0.02362 -0.02376 2.20229 A30 2.04269 -0.00103 0.00000 -0.00211 -0.00244 2.04025 D1 1.04333 -0.00365 0.00000 -0.04874 -0.04914 0.99419 D2 -1.87030 -0.00368 0.00000 -0.02342 -0.02355 -1.89386 D3 -3.06604 -0.00341 0.00000 -0.03093 -0.03130 -3.09734 D4 0.30351 -0.00344 0.00000 -0.00561 -0.00571 0.29780 D5 -0.21614 -0.00150 0.00000 -0.05577 -0.05578 -0.27192 D6 -3.12978 -0.00153 0.00000 -0.03045 -0.03019 3.12322 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.53042 0.00709 0.00000 0.00641 0.00613 -1.52429 D9 0.86810 0.00765 0.00000 0.02326 0.02326 0.89135 D10 1.53042 -0.00709 0.00000 -0.00641 -0.00613 1.52429 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.74308 0.00056 0.00000 0.01686 0.01713 -0.72595 D13 -0.86810 -0.00765 0.00000 -0.02326 -0.02326 -0.89135 D14 0.74308 -0.00056 0.00000 -0.01686 -0.01713 0.72595 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04333 0.00365 0.00000 0.04874 0.04914 -0.99419 D17 3.06604 0.00341 0.00000 0.03093 0.03130 3.09734 D18 0.21614 0.00150 0.00000 0.05577 0.05578 0.27192 D19 1.87030 0.00368 0.00000 0.02342 0.02355 1.89386 D20 -0.30351 0.00344 0.00000 0.00561 0.00571 -0.29780 D21 3.12978 0.00153 0.00000 0.03045 0.03019 -3.12322 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.86810 -0.00765 0.00000 -0.02326 -0.02326 -0.89135 D24 1.53042 -0.00709 0.00000 -0.00640 -0.00613 1.52429 D25 -1.53042 0.00709 0.00000 0.00640 0.00613 -1.52429 D26 0.74308 -0.00056 0.00000 -0.01686 -0.01713 0.72595 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.86810 0.00765 0.00000 0.02326 0.02326 0.89135 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.74308 0.00056 0.00000 0.01686 0.01713 -0.72595 D31 1.04333 -0.00365 0.00000 -0.04874 -0.04914 0.99419 D32 -1.87030 -0.00368 0.00000 -0.02342 -0.02355 -1.89386 D33 -0.21614 -0.00150 0.00000 -0.05577 -0.05578 -0.27192 D34 -3.12978 -0.00153 0.00000 -0.03045 -0.03019 3.12322 D35 -3.06604 -0.00341 0.00000 -0.03093 -0.03130 -3.09734 D36 0.30351 -0.00344 0.00000 -0.00561 -0.00571 0.29780 D37 -1.04333 0.00365 0.00000 0.04874 0.04914 -0.99419 D38 3.06604 0.00341 0.00000 0.03093 0.03130 3.09734 D39 0.21614 0.00150 0.00000 0.05577 0.05578 0.27192 D40 1.87030 0.00368 0.00000 0.02342 0.02355 1.89386 D41 -0.30351 0.00344 0.00000 0.00561 0.00571 -0.29780 D42 3.12978 0.00153 0.00000 0.03045 0.03019 -3.12322 Item Value Threshold Converged? Maximum Force 0.024555 0.000450 NO RMS Force 0.006826 0.000300 NO Maximum Displacement 0.156604 0.001800 NO RMS Displacement 0.055784 0.001200 NO Predicted change in Energy=-1.538997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480923 -0.810594 0.310620 2 6 0 1.331940 0.300150 -0.513428 3 6 0 0.794346 1.517809 -0.109316 4 6 0 -0.794346 -1.517809 0.109316 5 6 0 -1.331940 -0.300150 0.513428 6 6 0 -1.480923 0.810594 -0.310620 7 1 0 -1.427801 -0.137251 1.573378 8 1 0 -0.647396 -1.841104 -0.905075 9 1 0 -0.794700 -2.280996 0.868464 10 1 0 0.794700 2.280996 -0.868464 11 1 0 0.647396 1.841104 0.905075 12 1 0 1.427801 0.137251 -1.573378 13 1 0 1.955396 -1.655300 -0.158539 14 1 0 1.430734 -0.815448 1.384194 15 1 0 -1.955396 1.655300 0.158539 16 1 0 -1.430734 0.815448 -1.384194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391044 0.000000 3 C 2.463573 1.391044 0.000000 4 C 2.391135 2.865986 3.433179 0.000000 5 C 2.865986 2.917370 2.865986 1.391044 0.000000 6 C 3.433179 2.865986 2.391135 2.463573 1.391044 7 H 3.241701 3.487442 3.241701 2.109664 1.076670 8 H 2.658873 2.942130 3.740876 1.074757 2.203472 9 H 2.766176 3.618638 4.232262 1.076458 2.082889 10 H 3.379212 2.082889 1.076458 4.232262 3.618638 11 H 2.842472 2.203472 1.074757 3.740876 2.942130 12 H 2.109664 1.076670 2.109664 3.241701 3.487442 13 H 1.076458 2.082889 3.379212 2.766176 3.618638 14 H 1.074757 2.203472 2.842472 2.658873 2.942130 15 H 4.232262 3.618638 2.766176 3.379212 2.082889 16 H 3.740876 2.942130 2.658873 2.842472 2.203472 6 7 8 9 10 6 C 0.000000 7 H 2.109664 0.000000 8 H 2.842472 3.107229 0.000000 9 H 3.379212 2.343793 1.833206 0.000000 10 H 2.766176 4.092680 4.367230 5.133702 0.000000 11 H 2.658873 2.943971 4.302533 4.367230 1.833206 12 H 3.241701 4.258156 2.943971 4.092680 2.343793 13 H 4.232262 4.092680 2.714105 3.001542 4.164809 14 H 3.740876 2.943971 3.257506 2.714105 3.881621 15 H 1.076458 2.343793 3.881621 4.164809 3.001542 16 H 1.074757 3.107229 2.810773 3.881621 2.714105 11 12 13 14 15 11 H 0.000000 12 H 3.107229 0.000000 13 H 3.881621 2.343793 0.000000 14 H 2.810773 3.107229 1.833206 0.000000 15 H 2.714105 4.092680 5.133702 4.367230 0.000000 16 H 3.257506 2.943971 4.367230 4.302533 1.833206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.195567 -1.231787 2 6 0 -0.635554 1.312948 0.000000 3 6 0 0.000000 1.195567 1.231787 4 6 0 0.000000 -1.195567 -1.231787 5 6 0 0.635554 -1.312948 0.000000 6 6 0 0.000000 -1.195567 1.231787 7 1 0 1.711232 -1.266750 0.000000 8 1 0 -1.059844 -1.236757 -1.405387 9 1 0 0.639468 -1.357717 -2.082405 10 1 0 -0.639468 1.357717 2.082405 11 1 0 1.059844 1.236757 1.405387 12 1 0 -1.711232 1.266750 0.000000 13 1 0 -0.639468 1.357717 -2.082405 14 1 0 1.059844 1.236757 -1.405387 15 1 0 0.639468 -1.357717 2.082405 16 1 0 -1.059844 -1.236757 1.405387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3798791 3.4012188 2.1997008 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0147389536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.50D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000896 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.592806468 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0032 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 -0.018306091 -0.002823628 -0.025432178 2 6 -0.002629135 0.005028092 0.032177589 3 6 -0.014533635 -0.015617251 -0.023124801 4 6 0.014533635 0.015617251 0.023124801 5 6 0.002629135 -0.005028092 -0.032177589 6 6 0.018306091 0.002823628 0.025432178 7 1 -0.007259765 -0.002460131 -0.001771209 8 1 -0.007061166 0.005622085 0.001755003 9 1 0.005443566 -0.004784310 -0.005850544 10 1 -0.005443566 0.004784310 0.005850544 11 1 0.007061166 -0.005622085 -0.001755003 12 1 0.007259765 0.002460131 0.001771209 13 1 -0.002633463 -0.004745664 0.007569310 14 1 0.003169329 0.007576396 -0.004135397 15 1 0.002633463 0.004745664 -0.007569310 16 1 -0.003169329 -0.007576396 0.004135397 ------------------------------------------------------------------- Cartesian Forces: Max 0.032177589 RMS 0.011992785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019074540 RMS 0.005256894 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00516 0.00653 0.00951 0.01733 0.02108 Eigenvalues --- 0.02126 0.02341 0.02346 0.02353 0.02934 Eigenvalues --- 0.02947 0.03235 0.03349 0.03554 0.06663 Eigenvalues --- 0.07009 0.10052 0.10224 0.10466 0.11429 Eigenvalues --- 0.11958 0.12251 0.13133 0.13627 0.15524 Eigenvalues --- 0.15541 0.17551 0.22363 0.36029 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36058 Eigenvalues --- 0.36108 0.36369 0.36386 0.40681 0.43156 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D27 D10 D24 D8 1 0.24496 0.24496 0.22647 0.22647 0.22647 D25 D12 D30 D14 D26 1 0.22647 0.22455 0.22455 0.22455 0.22455 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03813 -0.03813 0.00000 0.01733 2 R2 -0.65671 0.65671 -0.01274 0.00653 3 R3 0.00172 -0.00172 0.00000 0.00951 4 R4 0.00143 -0.00143 0.00000 0.00516 5 R5 -0.03813 0.03813 -0.00060 0.02108 6 R6 0.00000 0.00000 0.00000 0.02126 7 R7 0.65671 -0.65671 0.00000 0.02341 8 R8 -0.00172 0.00172 0.00000 0.02346 9 R9 -0.00143 0.00143 0.00000 0.02353 10 R10 -0.03813 0.03813 0.00000 0.02934 11 R11 -0.00143 0.00143 -0.00535 0.02947 12 R12 -0.00172 0.00172 -0.00151 0.03235 13 R13 0.03813 -0.03813 0.00000 0.03349 14 R14 0.00000 0.00000 0.00000 0.03554 15 R15 0.00172 -0.00172 0.00000 0.06663 16 R16 0.00143 -0.00143 -0.01112 0.07009 17 A1 0.07730 -0.07730 0.00000 0.10052 18 A2 0.00142 -0.00142 0.00000 0.10224 19 A3 -0.00520 0.00520 0.00228 0.10466 20 A4 -0.01868 0.01868 0.00000 0.11429 21 A5 0.00162 -0.00162 0.00000 0.11958 22 A6 -0.01301 0.01301 0.00000 0.12251 23 A7 0.00000 0.00000 -0.00902 0.13133 24 A8 0.00326 -0.00326 0.00000 0.13627 25 A9 -0.00326 0.00326 0.00000 0.15524 26 A10 -0.07730 0.07730 0.00000 0.15541 27 A11 -0.00142 0.00142 0.00000 0.17551 28 A12 0.00520 -0.00520 0.01299 0.22363 29 A13 0.01868 -0.01868 0.00000 0.36029 30 A14 -0.00162 0.00162 0.00000 0.36030 31 A15 0.01301 -0.01301 0.00000 0.36030 32 A16 -0.07730 0.07730 -0.00396 0.36054 33 A17 -0.00162 0.00162 0.00000 0.36058 34 A18 0.01868 -0.01868 0.00000 0.36058 35 A19 0.00520 -0.00520 0.00000 0.36058 36 A20 -0.00142 0.00142 0.00239 0.36108 37 A21 0.01301 -0.01301 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00167 0.36386 39 A23 -0.00326 0.00326 -0.00336 0.40681 40 A24 0.00326 -0.00326 0.00000 0.43156 41 A25 0.07730 -0.07730 0.00000 0.45565 42 A26 -0.01868 0.01868 0.00000 0.45565 43 A27 0.00162 -0.00162 0.000001000.00000 44 A28 0.00142 -0.00142 0.000001000.00000 45 A29 -0.00520 0.00520 0.000001000.00000 46 A30 -0.01301 0.01301 0.000001000.00000 47 D1 0.07175 -0.07175 0.000001000.00000 48 D2 0.07218 -0.07218 0.000001000.00000 49 D3 0.05250 -0.05250 0.000001000.00000 50 D4 0.05292 -0.05292 0.000001000.00000 51 D5 -0.01226 0.01226 0.000001000.00000 52 D6 -0.01183 0.01183 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08222 -0.08222 0.000001000.00000 55 D9 0.03770 -0.03770 0.000001000.00000 56 D10 -0.08222 0.08222 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04452 0.04452 0.000001000.00000 59 D13 -0.03770 0.03770 0.000001000.00000 60 D14 0.04452 -0.04452 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.07175 -0.07175 0.000001000.00000 63 D17 0.05250 -0.05250 0.000001000.00000 64 D18 -0.01226 0.01226 0.000001000.00000 65 D19 0.07218 -0.07218 0.000001000.00000 66 D20 0.05292 -0.05292 0.000001000.00000 67 D21 -0.01183 0.01183 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03770 -0.03770 0.000001000.00000 70 D24 0.08222 -0.08222 0.000001000.00000 71 D25 -0.08222 0.08222 0.000001000.00000 72 D26 -0.04452 0.04452 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03770 0.03770 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04452 -0.04452 0.000001000.00000 77 D31 -0.07175 0.07175 0.000001000.00000 78 D32 -0.07218 0.07218 0.000001000.00000 79 D33 0.01226 -0.01226 0.000001000.00000 80 D34 0.01183 -0.01183 0.000001000.00000 81 D35 -0.05250 0.05250 0.000001000.00000 82 D36 -0.05292 0.05292 0.000001000.00000 83 D37 -0.07175 0.07175 0.000001000.00000 84 D38 -0.05250 0.05250 0.000001000.00000 85 D39 0.01226 -0.01226 0.000001000.00000 86 D40 -0.07218 0.07218 0.000001000.00000 87 D41 -0.05292 0.05292 0.000001000.00000 88 D42 0.01183 -0.01183 0.000001000.00000 RFO step: Lambda0=1.733279939D-02 Lambda=-1.22898109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.04723199 RMS(Int)= 0.00104621 Iteration 2 RMS(Cart)= 0.00097694 RMS(Int)= 0.00032954 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00032954 ClnCor: largest displacement from symmetrization is 5.25D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R2 6.48777 -0.01907 0.00000 -0.19747 -0.19712 6.29065 R3 2.03421 -0.00074 0.00000 -0.00146 -0.00147 2.03274 R4 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R5 2.62869 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R6 2.03461 -0.00147 0.00000 0.00064 0.00064 2.03526 R7 6.48777 -0.01907 0.00000 -0.19748 -0.19712 6.29065 R8 2.03421 -0.00074 0.00000 -0.00146 -0.00147 2.03274 R9 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R10 2.62869 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R11 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R12 2.03421 -0.00074 0.00000 -0.00146 -0.00147 2.03274 R13 2.62869 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R14 2.03461 -0.00147 0.00000 0.00064 0.00064 2.03526 R15 2.03421 -0.00074 0.00000 -0.00146 -0.00147 2.03274 R16 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 A1 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A2 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A3 2.20229 -0.00794 0.00000 -0.03157 -0.03203 2.17026 A4 2.30763 0.00510 0.00000 0.03401 0.03386 2.34148 A5 1.71388 -0.00285 0.00000 -0.00441 -0.00420 1.70968 A6 2.04025 -0.00088 0.00000 -0.00576 -0.00650 2.03374 A7 2.17519 0.01017 0.00000 -0.00920 -0.00999 2.16520 A8 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A9 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A10 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A11 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A12 2.20229 -0.00794 0.00000 -0.03157 -0.03203 2.17026 A13 2.30763 0.00510 0.00000 0.03401 0.03386 2.34148 A14 1.71388 -0.00285 0.00000 -0.00441 -0.00420 1.70968 A15 2.04025 -0.00088 0.00000 -0.00576 -0.00650 2.03374 A16 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A17 1.71388 -0.00285 0.00000 -0.00441 -0.00420 1.70968 A18 2.30763 0.00510 0.00000 0.03401 0.03386 2.34148 A19 2.20229 -0.00794 0.00000 -0.03157 -0.03203 2.17026 A20 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A21 2.04025 -0.00088 0.00000 -0.00576 -0.00650 2.03374 A22 2.17519 0.01017 0.00000 -0.00920 -0.00999 2.16520 A23 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A24 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A25 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A26 2.30763 0.00510 0.00000 0.03401 0.03386 2.34148 A27 1.71388 -0.00285 0.00000 -0.00441 -0.00420 1.70968 A28 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A29 2.20229 -0.00794 0.00000 -0.03157 -0.03203 2.17026 A30 2.04025 -0.00088 0.00000 -0.00576 -0.00650 2.03374 D1 0.99419 -0.00387 0.00000 -0.06819 -0.06868 0.92551 D2 -1.89386 -0.00331 0.00000 -0.03070 -0.03103 -1.92489 D3 -3.09734 -0.00256 0.00000 -0.03746 -0.03765 -3.13499 D4 0.29780 -0.00200 0.00000 0.00003 0.00000 0.29780 D5 -0.27192 -0.00285 0.00000 -0.09849 -0.09827 -0.37019 D6 3.12322 -0.00228 0.00000 -0.06100 -0.06063 3.06259 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.52429 0.00593 0.00000 0.01476 0.01477 -1.50952 D9 0.89135 0.00628 0.00000 0.03960 0.03982 0.93118 D10 1.52429 -0.00593 0.00000 -0.01476 -0.01477 1.50952 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.72595 0.00034 0.00000 0.02484 0.02506 -0.70090 D13 -0.89135 -0.00628 0.00000 -0.03960 -0.03982 -0.93118 D14 0.72595 -0.00034 0.00000 -0.02484 -0.02506 0.70090 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.99419 0.00387 0.00000 0.06819 0.06868 -0.92551 D17 3.09734 0.00256 0.00000 0.03746 0.03765 3.13499 D18 0.27192 0.00285 0.00000 0.09849 0.09827 0.37019 D19 1.89386 0.00331 0.00000 0.03070 0.03103 1.92489 D20 -0.29780 0.00200 0.00000 -0.00003 0.00000 -0.29780 D21 -3.12322 0.00228 0.00000 0.06100 0.06063 -3.06259 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.89135 -0.00628 0.00000 -0.03960 -0.03982 -0.93118 D24 1.52429 -0.00593 0.00000 -0.01476 -0.01477 1.50952 D25 -1.52429 0.00593 0.00000 0.01476 0.01477 -1.50952 D26 0.72595 -0.00034 0.00000 -0.02484 -0.02506 0.70090 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.89135 0.00628 0.00000 0.03960 0.03982 0.93118 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.72595 0.00034 0.00000 0.02484 0.02506 -0.70090 D31 0.99419 -0.00387 0.00000 -0.06819 -0.06868 0.92551 D32 -1.89386 -0.00331 0.00000 -0.03070 -0.03103 -1.92489 D33 -0.27192 -0.00285 0.00000 -0.09849 -0.09827 -0.37019 D34 3.12322 -0.00228 0.00000 -0.06100 -0.06063 3.06259 D35 -3.09734 -0.00256 0.00000 -0.03746 -0.03765 -3.13499 D36 0.29780 -0.00200 0.00000 0.00003 0.00000 0.29780 D37 -0.99419 0.00387 0.00000 0.06819 0.06868 -0.92551 D38 3.09734 0.00256 0.00000 0.03746 0.03765 3.13499 D39 0.27192 0.00285 0.00000 0.09849 0.09827 0.37019 D40 1.89386 0.00331 0.00000 0.03070 0.03103 1.92489 D41 -0.29780 0.00200 0.00000 -0.00003 0.00000 -0.29780 D42 -3.12322 0.00228 0.00000 0.06100 0.06063 -3.06259 Item Value Threshold Converged? Maximum Force 0.019075 0.000450 NO RMS Force 0.005257 0.000300 NO Maximum Displacement 0.136971 0.001800 NO RMS Displacement 0.047374 0.001200 NO Predicted change in Energy=-1.363501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414102 -0.826012 0.297252 2 6 0 1.304686 0.291242 -0.518262 3 6 0 0.731054 1.490427 -0.120526 4 6 0 -0.731054 -1.490427 0.120526 5 6 0 -1.304686 -0.291242 0.518262 6 6 0 -1.414102 0.826012 -0.297252 7 1 0 -1.430264 -0.137360 1.576800 8 1 0 -0.614302 -1.796430 -0.902224 9 1 0 -0.722218 -2.271820 0.859741 10 1 0 0.722218 2.271820 -0.859741 11 1 0 0.614302 1.796430 0.902224 12 1 0 1.430264 0.137360 -1.576800 13 1 0 1.888510 -1.683455 -0.146393 14 1 0 1.379517 -0.798662 1.370259 15 1 0 -1.888510 1.683455 0.146393 16 1 0 -1.379517 0.798662 -1.370259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387549 0.000000 3 C 2.450915 1.387549 0.000000 4 C 2.252637 2.779682 3.328868 0.000000 5 C 2.779682 2.867489 2.779682 1.387549 0.000000 6 C 3.328868 2.779682 2.252637 2.450915 1.387549 7 H 3.194042 3.471734 3.194042 2.107230 1.077011 8 H 2.548505 2.861524 3.636546 1.073912 2.181743 9 H 2.640193 3.546339 4.150594 1.075682 2.092502 10 H 3.378446 2.092502 1.075682 4.150594 3.546339 11 H 2.807646 2.181743 1.073912 3.636546 2.861524 12 H 2.107230 1.077011 2.107230 3.194042 3.471734 13 H 1.075682 2.092502 3.378446 2.640193 3.546339 14 H 1.073912 2.181743 2.807646 2.548505 2.861524 15 H 4.150594 3.546339 2.640193 3.378446 2.092502 16 H 3.636546 2.861524 2.548505 2.807646 2.181743 6 7 8 9 10 6 C 0.000000 7 H 2.107230 0.000000 8 H 2.807646 3.092551 0.000000 9 H 3.378446 2.360386 1.828159 0.000000 10 H 2.640193 4.046488 4.282377 5.068301 0.000000 11 H 2.548505 2.893933 4.204063 4.282377 1.828159 12 H 3.194042 4.266531 2.893933 4.046488 2.360386 13 H 4.150594 4.046488 2.616889 2.859087 4.184890 14 H 3.636546 2.893933 3.183557 2.616889 3.851338 15 H 1.075682 2.360386 3.851338 4.184890 2.859087 16 H 1.073912 3.092551 2.745745 3.851338 2.616889 11 12 13 14 15 11 H 0.000000 12 H 3.092551 0.000000 13 H 3.851338 2.360386 0.000000 14 H 2.745745 3.092551 1.828159 0.000000 15 H 2.616889 4.046488 5.068301 4.282377 0.000000 16 H 3.183557 2.893933 4.282377 4.204063 1.828159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.126319 -1.225457 2 6 0 -0.630484 1.287678 0.000000 3 6 0 0.000000 1.126319 1.225457 4 6 0 0.000000 -1.126319 -1.225457 5 6 0 0.630484 -1.287678 0.000000 6 6 0 0.000000 -1.126319 1.225457 7 1 0 1.707458 -1.278831 0.000000 8 1 0 -1.062091 -1.185631 -1.372872 9 1 0 0.615230 -1.290382 -2.092445 10 1 0 -0.615230 1.290382 2.092445 11 1 0 1.062091 1.185631 1.372872 12 1 0 -1.707458 1.278831 0.000000 13 1 0 -0.615230 1.290382 -2.092445 14 1 0 1.062091 1.185631 -1.372872 15 1 0 0.615230 -1.290382 2.092445 16 1 0 -1.062091 -1.185631 1.372872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4345168 3.6660714 2.3123898 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5522024699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.57D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000733 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.605776215 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0026 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 -0.015045592 -0.002415432 -0.018304190 2 6 0.001492145 0.004090774 0.020242369 3 6 -0.012241809 -0.011923971 -0.016589290 4 6 0.012241809 0.011923971 0.016589290 5 6 -0.001492145 -0.004090774 -0.020242369 6 6 0.015045592 0.002415432 0.018304190 7 1 -0.005601357 -0.001938252 -0.001588987 8 1 -0.005936692 0.003370129 0.001267051 9 1 0.003650791 -0.004009104 -0.004653446 10 1 -0.003650791 0.004009104 0.004653446 11 1 0.005936692 -0.003370129 -0.001267051 12 1 0.005601357 0.001938252 0.001588987 13 1 -0.001413814 -0.003577209 0.006021665 14 1 0.003359499 0.005369970 -0.002843359 15 1 0.001413814 0.003577209 -0.006021665 16 1 -0.003359499 -0.005369970 0.002843359 ------------------------------------------------------------------- Cartesian Forces: Max 0.020242369 RMS 0.008658793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012229052 RMS 0.003581088 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 --- 0.00527 0.00908 0.01047 0.01485 0.02131 Eigenvalues --- 0.02140 0.02282 0.02288 0.02324 0.02861 Eigenvalues --- 0.02917 0.03400 0.03464 0.03582 0.06575 Eigenvalues --- 0.06920 0.09754 0.10022 0.10358 0.11371 Eigenvalues --- 0.12209 0.12345 0.13071 0.13861 0.15385 Eigenvalues --- 0.15395 0.17713 0.22624 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36065 Eigenvalues --- 0.36108 0.36369 0.36385 0.40689 0.43370 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D11 D25 D8 D24 1 0.24940 0.24940 0.22647 0.22647 0.22647 D10 D26 D14 D30 D12 1 0.22647 0.22584 0.22584 0.22584 0.22584 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9912 Tangent TS vect // Eig F Eigenval 1 R1 0.03678 -0.00446 0.00000 0.01485 2 R2 -0.65798 0.65247 0.00000 0.00908 3 R3 0.00172 0.00000 -0.01821 0.01047 4 R4 0.00143 0.00000 0.00000 0.00527 5 R5 -0.03678 0.00446 -0.00001 0.02131 6 R6 0.00000 0.00000 0.00000 0.02140 7 R7 0.65798 -0.65247 0.00000 0.02282 8 R8 -0.00172 0.00000 0.00000 0.02288 9 R9 -0.00143 0.00000 0.00000 0.02324 10 R10 -0.03678 0.00446 -0.00808 0.02861 11 R11 -0.00143 0.00000 0.00000 0.02917 12 R12 -0.00172 0.00000 0.00000 0.03400 13 R13 0.03678 -0.00446 -0.00370 0.03464 14 R14 0.00000 0.00000 0.00000 0.03582 15 R15 0.00172 0.00000 0.00000 0.06575 16 R16 0.00143 0.00000 -0.01583 0.06920 17 A1 0.07557 -0.07884 0.00000 0.09754 18 A2 0.00098 -0.01281 0.00000 0.10022 19 A3 -0.00735 0.00559 0.00384 0.10358 20 A4 -0.01781 0.02067 0.00000 0.11371 21 A5 0.00367 0.01101 0.00000 0.12209 22 A6 -0.01374 0.01726 0.00000 0.12345 23 A7 0.00000 0.00000 -0.01301 0.13071 24 A8 0.00488 0.00068 0.00000 0.13861 25 A9 -0.00488 -0.00068 0.00000 0.15385 26 A10 -0.07557 0.07884 0.00000 0.15395 27 A11 -0.00098 0.01281 0.00000 0.17713 28 A12 0.00735 -0.00559 0.01514 0.22624 29 A13 0.01781 -0.02067 0.00000 0.36030 30 A14 -0.00367 -0.01101 0.00000 0.36030 31 A15 0.01374 -0.01726 0.00000 0.36030 32 A16 -0.07557 0.07884 0.00000 0.36058 33 A17 -0.00367 -0.01101 0.00000 0.36058 34 A18 0.01781 -0.02067 0.00000 0.36058 35 A19 0.00735 -0.00559 -0.00494 0.36065 36 A20 -0.00098 0.01281 0.00353 0.36108 37 A21 0.01374 -0.01726 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00247 0.36385 39 A23 -0.00488 -0.00068 -0.00338 0.40689 40 A24 0.00488 0.00068 0.00000 0.43370 41 A25 0.07557 -0.07884 0.00000 0.45565 42 A26 -0.01781 0.02067 0.00000 0.45565 43 A27 0.00367 0.01101 0.000001000.00000 44 A28 0.00098 -0.01281 0.000001000.00000 45 A29 -0.00735 0.00559 0.000001000.00000 46 A30 -0.01374 0.01726 0.000001000.00000 47 D1 0.06902 -0.06483 0.000001000.00000 48 D2 0.06977 -0.06473 0.000001000.00000 49 D3 0.05243 -0.03898 0.000001000.00000 50 D4 0.05317 -0.03888 0.000001000.00000 51 D5 -0.01181 -0.00496 0.000001000.00000 52 D6 -0.01107 -0.00486 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08315 -0.10615 0.000001000.00000 55 D9 0.03811 -0.02578 0.000001000.00000 56 D10 -0.08315 0.10615 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04504 0.08038 0.000001000.00000 59 D13 -0.03811 0.02578 0.000001000.00000 60 D14 0.04504 -0.08038 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06902 -0.06483 0.000001000.00000 63 D17 0.05243 -0.03898 0.000001000.00000 64 D18 -0.01181 -0.00496 0.000001000.00000 65 D19 0.06977 -0.06473 0.000001000.00000 66 D20 0.05317 -0.03888 0.000001000.00000 67 D21 -0.01107 -0.00486 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03811 -0.02578 0.000001000.00000 70 D24 0.08315 -0.10615 0.000001000.00000 71 D25 -0.08315 0.10615 0.000001000.00000 72 D26 -0.04504 0.08038 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03811 0.02578 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04504 -0.08038 0.000001000.00000 77 D31 -0.06902 0.06483 0.000001000.00000 78 D32 -0.06977 0.06473 0.000001000.00000 79 D33 0.01181 0.00496 0.000001000.00000 80 D34 0.01107 0.00486 0.000001000.00000 81 D35 -0.05243 0.03898 0.000001000.00000 82 D36 -0.05317 0.03888 0.000001000.00000 83 D37 -0.06902 0.06483 0.000001000.00000 84 D38 -0.05243 0.03898 0.000001000.00000 85 D39 0.01181 0.00496 0.000001000.00000 86 D40 -0.06977 0.06473 0.000001000.00000 87 D41 -0.05317 0.03888 0.000001000.00000 88 D42 0.01107 0.00486 0.000001000.00000 RFO step: Lambda0=1.485205863D-02 Lambda=-1.83476475D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.04526933 RMS(Int)= 0.00176315 Iteration 2 RMS(Cart)= 0.00193125 RMS(Int)= 0.00051236 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00051235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051235 ClnCor: largest displacement from symmetrization is 1.29D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62209 -0.00166 0.00000 -0.00439 -0.00440 2.61768 R2 6.29065 -0.01223 0.00000 -0.17999 -0.17997 6.11068 R3 2.03274 -0.00026 0.00000 -0.00077 -0.00078 2.03196 R4 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R5 2.62209 -0.00166 0.00000 -0.00439 -0.00440 2.61768 R6 2.03526 -0.00119 0.00000 -0.00063 -0.00063 2.03463 R7 6.29065 -0.01223 0.00000 -0.18001 -0.17997 6.11068 R8 2.03274 -0.00026 0.00000 -0.00077 -0.00078 2.03196 R9 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R10 2.62209 -0.00166 0.00000 -0.00439 -0.00440 2.61768 R11 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R12 2.03274 -0.00026 0.00000 -0.00077 -0.00078 2.03196 R13 2.62209 -0.00166 0.00000 -0.00439 -0.00440 2.61768 R14 2.03526 -0.00119 0.00000 -0.00063 -0.00063 2.03463 R15 2.03274 -0.00026 0.00000 -0.00077 -0.00078 2.03196 R16 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 A1 0.96239 -0.00212 0.00000 0.01573 0.01531 0.97771 A2 2.01996 0.00608 0.00000 0.03379 0.03251 2.05247 A3 2.17026 -0.00573 0.00000 -0.04563 -0.04639 2.12386 A4 2.34148 0.00427 0.00000 0.04463 0.04396 2.38544 A5 1.70968 -0.00242 0.00000 -0.00966 -0.00908 1.70060 A6 2.03374 -0.00089 0.00000 -0.01384 -0.01456 2.01918 A7 2.16520 0.00463 0.00000 -0.01845 -0.01872 2.14648 A8 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A9 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A10 0.96239 -0.00212 0.00000 0.01573 0.01531 0.97771 A11 2.01996 0.00608 0.00000 0.03379 0.03251 2.05247 A12 2.17026 -0.00573 0.00000 -0.04563 -0.04639 2.12386 A13 2.34148 0.00427 0.00000 0.04463 0.04396 2.38544 A14 1.70968 -0.00242 0.00000 -0.00966 -0.00908 1.70060 A15 2.03374 -0.00089 0.00000 -0.01384 -0.01456 2.01918 A16 0.96239 -0.00212 0.00000 0.01573 0.01531 0.97771 A17 1.70968 -0.00242 0.00000 -0.00966 -0.00908 1.70060 A18 2.34148 0.00427 0.00000 0.04463 0.04396 2.38544 A19 2.17026 -0.00573 0.00000 -0.04563 -0.04639 2.12386 A20 2.01996 0.00608 0.00000 0.03379 0.03251 2.05247 A21 2.03374 -0.00089 0.00000 -0.01384 -0.01456 2.01918 A22 2.16520 0.00463 0.00000 -0.01845 -0.01872 2.14648 A23 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A24 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A25 0.96239 -0.00212 0.00000 0.01573 0.01531 0.97771 A26 2.34148 0.00427 0.00000 0.04463 0.04396 2.38544 A27 1.70968 -0.00242 0.00000 -0.00966 -0.00908 1.70060 A28 2.01996 0.00608 0.00000 0.03379 0.03251 2.05247 A29 2.17026 -0.00573 0.00000 -0.04563 -0.04639 2.12386 A30 2.03374 -0.00089 0.00000 -0.01384 -0.01456 2.01918 D1 0.92551 -0.00345 0.00000 -0.07656 -0.07726 0.84825 D2 -1.92489 -0.00270 0.00000 -0.03787 -0.03859 -1.96348 D3 -3.13499 -0.00149 0.00000 -0.03807 -0.03778 3.11042 D4 0.29780 -0.00074 0.00000 0.00062 0.00090 0.29870 D5 -0.37019 -0.00310 0.00000 -0.11796 -0.11754 -0.48773 D6 3.06259 -0.00235 0.00000 -0.07927 -0.07887 2.98372 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.50952 0.00462 0.00000 0.03794 0.03846 -1.47106 D9 0.93118 0.00468 0.00000 0.05580 0.05621 0.98738 D10 1.50952 -0.00462 0.00000 -0.03794 -0.03846 1.47106 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.70090 0.00006 0.00000 0.01786 0.01774 -0.68315 D13 -0.93118 -0.00468 0.00000 -0.05580 -0.05621 -0.98738 D14 0.70090 -0.00006 0.00000 -0.01786 -0.01774 0.68315 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.92551 0.00345 0.00000 0.07656 0.07726 -0.84825 D17 3.13499 0.00149 0.00000 0.03807 0.03778 -3.11042 D18 0.37019 0.00310 0.00000 0.11796 0.11754 0.48773 D19 1.92489 0.00270 0.00000 0.03787 0.03859 1.96348 D20 -0.29780 0.00074 0.00000 -0.00062 -0.00090 -0.29870 D21 -3.06259 0.00235 0.00000 0.07927 0.07887 -2.98372 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -0.93118 -0.00468 0.00000 -0.05580 -0.05621 -0.98738 D24 1.50952 -0.00462 0.00000 -0.03794 -0.03846 1.47106 D25 -1.50952 0.00462 0.00000 0.03794 0.03846 -1.47106 D26 0.70090 -0.00006 0.00000 -0.01786 -0.01774 0.68315 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.93118 0.00468 0.00000 0.05580 0.05621 0.98738 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.70090 0.00006 0.00000 0.01786 0.01774 -0.68315 D31 0.92551 -0.00345 0.00000 -0.07656 -0.07726 0.84825 D32 -1.92489 -0.00270 0.00000 -0.03787 -0.03859 -1.96348 D33 -0.37019 -0.00310 0.00000 -0.11796 -0.11754 -0.48773 D34 3.06259 -0.00235 0.00000 -0.07927 -0.07887 2.98372 D35 -3.13499 -0.00149 0.00000 -0.03807 -0.03778 3.11042 D36 0.29780 -0.00074 0.00000 0.00062 0.00090 0.29870 D37 -0.92551 0.00345 0.00000 0.07656 0.07726 -0.84825 D38 3.13499 0.00149 0.00000 0.03807 0.03778 -3.11042 D39 0.37019 0.00310 0.00000 0.11796 0.11754 0.48773 D40 1.92489 0.00270 0.00000 0.03787 0.03859 1.96348 D41 -0.29780 0.00074 0.00000 -0.00062 -0.00090 -0.29870 D42 -3.06259 0.00235 0.00000 0.07927 0.07887 -2.98372 Item Value Threshold Converged? Maximum Force 0.012229 0.000450 NO RMS Force 0.003581 0.000300 NO Maximum Displacement 0.131942 0.001800 NO RMS Displacement 0.045171 0.001200 NO Predicted change in Energy=-1.031682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354005 -0.838296 0.279328 2 6 0 1.291931 0.285758 -0.527815 3 6 0 0.675523 1.462654 -0.135657 4 6 0 -0.675523 -1.462654 0.135657 5 6 0 -1.291931 -0.285758 0.527815 6 6 0 -1.354005 0.838296 -0.279328 7 1 0 -1.456143 -0.143979 1.582411 8 1 0 -0.604578 -1.744642 -0.896764 9 1 0 -0.652397 -2.272443 0.842701 10 1 0 0.652397 2.272443 -0.842701 11 1 0 0.604578 1.744642 0.896764 12 1 0 1.456143 0.143979 -1.582411 13 1 0 1.828244 -1.715236 -0.123509 14 1 0 1.344541 -0.764810 1.349353 15 1 0 -1.828244 1.715236 0.123509 16 1 0 -1.344541 0.764810 -1.349353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385219 0.000000 3 C 2.434527 1.385219 0.000000 4 C 2.128250 2.714409 3.233631 0.000000 5 C 2.714409 2.849092 2.714409 1.385219 0.000000 6 C 3.233631 2.714409 2.128250 2.434527 1.385219 7 H 3.174434 3.491366 3.174434 2.107456 1.076680 8 H 2.457784 2.802748 3.536198 1.072588 2.151795 9 H 2.529785 3.493296 4.083076 1.075269 2.110704 10 H 3.380517 2.110704 1.075269 4.083076 3.493296 11 H 2.759427 2.151795 1.072588 3.536198 2.802748 12 H 2.107456 1.076680 2.107456 3.174434 3.491366 13 H 1.075269 2.110704 3.380517 2.529785 3.493296 14 H 1.072588 2.151795 2.759427 2.457784 2.802748 15 H 4.083076 3.493296 2.529785 3.380517 2.110704 16 H 3.536198 2.802748 2.457784 2.759427 2.151795 6 7 8 9 10 6 C 0.000000 7 H 2.107456 0.000000 8 H 2.759427 3.071416 0.000000 9 H 3.380517 2.392391 1.818406 0.000000 10 H 2.529785 4.020722 4.209499 5.019866 0.000000 11 H 2.457784 2.878120 4.105352 4.209499 1.818406 12 H 3.174434 4.310502 2.878120 4.020722 2.392391 13 H 4.083076 4.020722 2.552922 2.719857 4.219174 14 H 3.536198 2.878120 3.131163 2.552922 3.809077 15 H 1.075269 2.392391 3.809077 4.219174 2.719857 16 H 1.072588 3.071416 2.655133 3.809077 2.552922 11 12 13 14 15 11 H 0.000000 12 H 3.071416 0.000000 13 H 3.809077 2.392391 0.000000 14 H 2.655133 3.071416 1.818406 0.000000 15 H 2.552922 4.020722 5.019866 4.209499 0.000000 16 H 3.131163 2.878120 4.209499 4.105352 1.818406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.064125 -1.217264 2 6 0 -0.624828 1.280204 0.000000 3 6 0 0.000000 1.064125 1.217264 4 6 0 0.000000 -1.064125 -1.217264 5 6 0 0.624828 -1.280204 0.000000 6 6 0 0.000000 -1.064125 1.217264 7 1 0 1.700616 -1.324013 0.000000 8 1 0 -1.063528 -1.148892 -1.327567 9 1 0 0.576031 -1.231907 -2.109587 10 1 0 -0.576031 1.231907 2.109587 11 1 0 1.063528 1.148892 1.327567 12 1 0 -1.700616 1.324013 0.000000 13 1 0 -0.576031 1.231907 -2.109587 14 1 0 1.063528 1.148892 -1.327567 15 1 0 0.576031 -1.231907 2.109587 16 1 0 -1.063528 -1.148892 1.327567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5044503 3.8948218 2.4077299 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6916600670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.41D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002643 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.615475893 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.009668049 -0.001443515 -0.008989923 2 6 0.003935434 0.002263781 0.006117646 3 6 -0.008072546 -0.006854384 -0.008014053 4 6 0.008072546 0.006854384 0.008014053 5 6 -0.003935434 -0.002263781 -0.006117646 6 6 0.009668049 0.001443515 0.008989923 7 1 -0.003315736 -0.001118055 -0.000778157 8 1 -0.003547627 0.000665899 0.000001571 9 1 0.001023562 -0.002264168 -0.002720069 10 1 -0.001023562 0.002264168 0.002720069 11 1 0.003547627 -0.000665899 -0.000001571 12 1 0.003315736 0.001118055 0.000778157 13 1 0.000069766 -0.001443659 0.003388789 14 1 0.002645901 0.002392148 -0.000553101 15 1 -0.000069766 0.001443659 -0.003388789 16 1 -0.002645901 -0.002392148 0.000553101 ------------------------------------------------------------------- Cartesian Forces: Max 0.009668049 RMS 0.004457386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004580868 RMS 0.001655167 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 --- 0.00534 0.00866 0.01453 0.01459 0.02156 Eigenvalues --- 0.02164 0.02238 0.02246 0.02326 0.02851 Eigenvalues --- 0.02953 0.03518 0.03644 0.03663 0.06417 Eigenvalues --- 0.06608 0.09210 0.09571 0.10098 0.11276 Eigenvalues --- 0.12118 0.12583 0.12968 0.14440 0.15209 Eigenvalues --- 0.15211 0.17919 0.22763 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36077 Eigenvalues --- 0.36120 0.36369 0.36386 0.40825 0.43393 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D27 D14 D26 D12 1 0.25614 0.25614 0.22802 0.22802 0.22802 D30 D10 D24 D8 D25 1 0.22802 0.22715 0.22715 0.22715 0.22715 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9853 Tangent TS vect // Eig F Eigenval 1 R1 0.03482 -0.00485 0.00000 0.01459 2 R2 -0.65882 0.64768 0.00000 0.00866 3 R3 0.00172 0.00000 -0.01055 0.01453 4 R4 0.00143 0.00000 0.00000 0.00534 5 R5 -0.03482 0.00485 0.00000 0.02156 6 R6 0.00000 0.00000 0.00054 0.02164 7 R7 0.65882 -0.64768 0.00000 0.02238 8 R8 -0.00172 0.00000 0.00000 0.02246 9 R9 -0.00143 0.00000 0.00000 0.02326 10 R10 -0.03482 0.00485 -0.00515 0.02851 11 R11 -0.00143 0.00000 0.00000 0.02953 12 R12 -0.00172 0.00000 0.00000 0.03518 13 R13 0.03482 -0.00485 -0.00191 0.03644 14 R14 0.00000 0.00000 0.00000 0.03663 15 R15 0.00172 0.00000 0.00000 0.06417 16 R16 0.00143 0.00000 -0.00744 0.06608 17 A1 0.07431 -0.07708 0.00000 0.09210 18 A2 0.00039 -0.01530 0.00000 0.09571 19 A3 -0.01033 0.00385 0.00319 0.10098 20 A4 -0.01753 0.02221 0.00000 0.11276 21 A5 0.00618 0.01274 0.00000 0.12118 22 A6 -0.01477 0.01849 0.00000 0.12583 23 A7 0.00000 0.00000 -0.00528 0.12968 24 A8 0.00669 0.00085 0.00000 0.14440 25 A9 -0.00669 -0.00085 0.00000 0.15209 26 A10 -0.07431 0.07708 0.00000 0.15211 27 A11 -0.00039 0.01530 0.00000 0.17919 28 A12 0.01033 -0.00385 0.00204 0.22763 29 A13 0.01753 -0.02221 0.00000 0.36030 30 A14 -0.00618 -0.01274 0.00000 0.36030 31 A15 0.01477 -0.01849 0.00000 0.36030 32 A16 -0.07431 0.07708 0.00000 0.36058 33 A17 -0.00618 -0.01274 0.00000 0.36058 34 A18 0.01753 -0.02221 0.00000 0.36058 35 A19 0.01033 -0.00385 -0.00068 0.36077 36 A20 -0.00039 0.01530 -0.00080 0.36120 37 A21 0.01477 -0.01849 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00077 0.36386 39 A23 -0.00669 -0.00085 0.00023 0.40825 40 A24 0.00669 0.00085 0.00000 0.43393 41 A25 0.07431 -0.07708 0.00000 0.45565 42 A26 -0.01753 0.02221 0.00000 0.45565 43 A27 0.00618 0.01274 0.000001000.00000 44 A28 0.00039 -0.01530 0.000001000.00000 45 A29 -0.01033 0.00385 0.000001000.00000 46 A30 -0.01477 0.01849 0.000001000.00000 47 D1 0.06548 -0.06129 0.000001000.00000 48 D2 0.06666 -0.06114 0.000001000.00000 49 D3 0.05303 -0.03691 0.000001000.00000 50 D4 0.05421 -0.03676 0.000001000.00000 51 D5 -0.01128 -0.01510 0.000001000.00000 52 D6 -0.01010 -0.01495 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08480 -0.11357 0.000001000.00000 55 D9 0.03870 -0.01782 0.000001000.00000 56 D10 -0.08480 0.11357 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04609 0.09575 0.000001000.00000 59 D13 -0.03870 0.01782 0.000001000.00000 60 D14 0.04609 -0.09575 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06548 -0.06129 0.000001000.00000 63 D17 0.05303 -0.03691 0.000001000.00000 64 D18 -0.01128 -0.01510 0.000001000.00000 65 D19 0.06666 -0.06114 0.000001000.00000 66 D20 0.05421 -0.03676 0.000001000.00000 67 D21 -0.01010 -0.01495 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03870 -0.01782 0.000001000.00000 70 D24 0.08480 -0.11357 0.000001000.00000 71 D25 -0.08480 0.11357 0.000001000.00000 72 D26 -0.04609 0.09575 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03870 0.01782 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04609 -0.09575 0.000001000.00000 77 D31 -0.06548 0.06129 0.000001000.00000 78 D32 -0.06666 0.06114 0.000001000.00000 79 D33 0.01128 0.01510 0.000001000.00000 80 D34 0.01010 0.01495 0.000001000.00000 81 D35 -0.05303 0.03691 0.000001000.00000 82 D36 -0.05421 0.03676 0.000001000.00000 83 D37 -0.06548 0.06129 0.000001000.00000 84 D38 -0.05303 0.03691 0.000001000.00000 85 D39 0.01128 0.01510 0.000001000.00000 86 D40 -0.06666 0.06114 0.000001000.00000 87 D41 -0.05421 0.03676 0.000001000.00000 88 D42 0.01010 0.01495 0.000001000.00000 RFO step: Lambda0=1.458575325D-02 Lambda=-7.06810118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04047458 RMS(Int)= 0.00274959 Iteration 2 RMS(Cart)= 0.00341617 RMS(Int)= 0.00103454 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00103451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103451 ClnCor: largest displacement from symmetrization is 2.04D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61768 0.00003 0.00000 0.00041 0.00040 2.61808 R2 6.11068 -0.00458 0.00000 -0.14358 -0.14405 5.96663 R3 2.03196 -0.00006 0.00000 -0.00041 0.00105 2.03301 R4 2.02690 -0.00041 0.00000 0.00264 0.00289 2.02978 R5 2.61768 0.00003 0.00000 0.00038 0.00040 2.61808 R6 2.03463 -0.00040 0.00000 0.00018 0.00018 2.03481 R7 6.11068 -0.00458 0.00000 -0.13989 -0.14405 5.96663 R8 2.03196 -0.00006 0.00000 -0.00041 0.00105 2.03301 R9 2.02690 -0.00041 0.00000 0.00264 0.00289 2.02978 R10 2.61768 0.00003 0.00000 0.00038 0.00040 2.61808 R11 2.02690 -0.00041 0.00000 0.00264 0.00289 2.02978 R12 2.03196 -0.00006 0.00000 -0.00041 0.00105 2.03301 R13 2.61768 0.00003 0.00000 0.00041 0.00040 2.61808 R14 2.03463 -0.00040 0.00000 0.00018 0.00018 2.03481 R15 2.03196 -0.00006 0.00000 -0.00041 0.00105 2.03301 R16 2.02690 -0.00041 0.00000 0.00264 0.00289 2.02978 A1 0.97771 0.00042 0.00000 0.03466 0.03482 1.01253 A2 2.05247 0.00222 0.00000 0.02213 0.01899 2.07146 A3 2.12386 -0.00258 0.00000 -0.04866 -0.04989 2.07398 A4 2.38544 0.00249 0.00000 0.05393 0.05356 2.43900 A5 1.70060 -0.00145 0.00000 -0.00430 -0.00224 1.69836 A6 2.01918 -0.00061 0.00000 -0.02130 -0.02429 1.99489 A7 2.14648 -0.00061 0.00000 -0.03859 -0.03833 2.10815 A8 2.04546 0.00024 0.00000 0.01408 0.01357 2.05903 A9 2.04546 0.00024 0.00000 0.01408 0.01357 2.05903 A10 0.97771 0.00042 0.00000 0.03423 0.03482 1.01253 A11 2.05247 0.00222 0.00000 0.02204 0.01899 2.07146 A12 2.12386 -0.00258 0.00000 -0.04863 -0.04989 2.07398 A13 2.38544 0.00249 0.00000 0.05406 0.05356 2.43900 A14 1.70060 -0.00145 0.00000 -0.00423 -0.00224 1.69836 A15 2.01918 -0.00061 0.00000 -0.02120 -0.02429 1.99489 A16 0.97771 0.00042 0.00000 0.03423 0.03482 1.01253 A17 1.70060 -0.00145 0.00000 -0.00423 -0.00224 1.69836 A18 2.38544 0.00249 0.00000 0.05406 0.05356 2.43900 A19 2.12386 -0.00258 0.00000 -0.04863 -0.04989 2.07398 A20 2.05247 0.00222 0.00000 0.02204 0.01899 2.07146 A21 2.01918 -0.00061 0.00000 -0.02120 -0.02429 1.99489 A22 2.14648 -0.00061 0.00000 -0.03859 -0.03833 2.10815 A23 2.04546 0.00024 0.00000 0.01408 0.01357 2.05903 A24 2.04546 0.00024 0.00000 0.01408 0.01357 2.05903 A25 0.97771 0.00042 0.00000 0.03466 0.03482 1.01253 A26 2.38544 0.00249 0.00000 0.05393 0.05356 2.43900 A27 1.70060 -0.00145 0.00000 -0.00430 -0.00224 1.69836 A28 2.05247 0.00222 0.00000 0.02213 0.01899 2.07146 A29 2.12386 -0.00258 0.00000 -0.04866 -0.04989 2.07398 A30 2.01918 -0.00061 0.00000 -0.02130 -0.02429 1.99489 D1 0.84825 -0.00206 0.00000 -0.08255 -0.08383 0.76442 D2 -1.96348 -0.00164 0.00000 -0.04935 -0.05040 -2.01387 D3 3.11042 0.00003 0.00000 -0.02280 -0.02206 3.08837 D4 0.29870 0.00046 0.00000 0.01041 0.01137 0.31007 D5 -0.48773 -0.00248 0.00000 -0.14484 -0.14522 -0.63295 D6 2.98372 -0.00205 0.00000 -0.11163 -0.11179 2.87194 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.47106 0.00247 0.00000 0.03843 0.03890 -1.43216 D9 0.98738 0.00228 0.00000 0.06723 0.06778 1.05516 D10 1.47106 -0.00247 0.00000 -0.03843 -0.03890 1.43216 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.68315 -0.00019 0.00000 0.02880 0.02888 -0.65427 D13 -0.98738 -0.00228 0.00000 -0.06723 -0.06778 -1.05516 D14 0.68315 0.00019 0.00000 -0.02880 -0.02888 0.65427 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.84825 0.00206 0.00000 0.08290 0.08383 -0.76442 D17 -3.11042 -0.00003 0.00000 0.02301 0.02206 -3.08837 D18 0.48773 0.00248 0.00000 0.14492 0.14522 0.63295 D19 1.96348 0.00164 0.00000 0.04970 0.05040 2.01387 D20 -0.29870 -0.00046 0.00000 -0.01020 -0.01137 -0.31007 D21 -2.98372 0.00205 0.00000 0.11172 0.11179 -2.87194 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.98738 -0.00228 0.00000 -0.06713 -0.06778 -1.05516 D24 1.47106 -0.00247 0.00000 -0.03779 -0.03890 1.43216 D25 -1.47106 0.00247 0.00000 0.03779 0.03890 -1.43216 D26 0.68315 0.00019 0.00000 -0.02934 -0.02888 0.65427 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.98738 0.00228 0.00000 0.06713 0.06778 1.05516 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.68315 -0.00019 0.00000 0.02934 0.02888 -0.65427 D31 0.84825 -0.00206 0.00000 -0.08290 -0.08383 0.76442 D32 -1.96348 -0.00164 0.00000 -0.04970 -0.05040 -2.01387 D33 -0.48773 -0.00248 0.00000 -0.14492 -0.14522 -0.63295 D34 2.98372 -0.00205 0.00000 -0.11172 -0.11179 2.87194 D35 3.11042 0.00003 0.00000 -0.02301 -0.02206 3.08837 D36 0.29870 0.00046 0.00000 0.01020 0.01137 0.31007 D37 -0.84825 0.00206 0.00000 0.08255 0.08383 -0.76442 D38 -3.11042 -0.00003 0.00000 0.02280 0.02206 -3.08837 D39 0.48773 0.00248 0.00000 0.14484 0.14522 0.63295 D40 1.96348 0.00164 0.00000 0.04935 0.05040 2.01387 D41 -0.29870 -0.00046 0.00000 -0.01041 -0.01137 -0.31007 D42 -2.98372 0.00205 0.00000 0.11163 0.11179 -2.87194 Item Value Threshold Converged? Maximum Force 0.004581 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.136938 0.001800 NO RMS Displacement 0.039962 0.001200 NO Predicted change in Energy=-4.489930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310714 -0.841713 0.256606 2 6 0 1.309091 0.287534 -0.546025 3 6 0 0.639316 1.435215 -0.154046 4 6 0 -0.639316 -1.435215 0.154046 5 6 0 -1.309091 -0.287534 0.546025 6 6 0 -1.310714 0.841713 -0.256606 7 1 0 -1.528607 -0.163463 1.592858 8 1 0 -0.631775 -1.700597 -0.886742 9 1 0 -0.618329 -2.275628 0.825358 10 1 0 0.618329 2.275628 -0.825358 11 1 0 0.631775 1.700597 0.886742 12 1 0 1.528607 0.163463 -1.592858 13 1 0 1.799498 -1.730100 -0.102911 14 1 0 1.345262 -0.719068 1.323137 15 1 0 -1.799498 1.730100 0.102911 16 1 0 -1.345262 0.719068 -1.323137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385431 0.000000 3 C 2.409110 1.385431 0.000000 4 C 2.040927 2.693372 3.157403 0.000000 5 C 2.693372 2.894504 2.693372 1.385431 0.000000 6 C 3.157403 2.693372 2.040927 2.409110 1.385431 7 H 3.210504 3.582003 3.210504 2.116217 1.076773 8 H 2.412093 2.799235 3.462056 1.074115 2.123281 9 H 2.469980 3.487899 4.038720 1.075822 2.123133 10 H 3.371625 2.123133 1.075822 4.038720 3.487899 11 H 2.705802 2.123281 1.074115 3.462056 2.799235 12 H 2.116217 1.076773 2.116217 3.210504 3.582003 13 H 1.075822 2.123133 3.371625 2.469980 3.487899 14 H 1.074115 2.123281 2.705802 2.412093 2.799235 15 H 4.038720 3.487899 2.469980 3.371625 2.123133 16 H 3.462056 2.799235 2.412093 2.705802 2.123281 6 7 8 9 10 6 C 0.000000 7 H 2.116217 0.000000 8 H 2.705802 3.052131 0.000000 9 H 3.371625 2.424645 1.806136 0.000000 10 H 2.469980 4.050465 4.168560 4.996811 0.000000 11 H 2.412093 2.939485 4.038554 4.168560 1.806136 12 H 3.210504 4.427440 2.939485 4.050465 2.424645 13 H 4.038720 4.050465 2.554673 2.646729 4.238271 14 H 3.462056 2.939485 3.123402 2.554673 3.756683 15 H 1.075822 2.424645 3.756683 4.238271 2.646729 16 H 1.074115 3.052131 2.560133 3.756683 2.554673 11 12 13 14 15 11 H 0.000000 12 H 3.052131 0.000000 13 H 3.756683 2.424645 0.000000 14 H 2.560133 3.052131 1.806136 0.000000 15 H 2.554673 4.050465 4.996811 4.168560 0.000000 16 H 3.123402 2.939485 4.168560 4.038554 1.806136 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.020463 -1.204555 2 6 0 -0.621596 1.306964 0.000000 3 6 0 0.000000 1.020463 1.204555 4 6 0 0.000000 -1.020463 -1.204555 5 6 0 0.621596 -1.306964 0.000000 6 6 0 0.000000 -1.020463 1.204555 7 1 0 1.691543 -1.428019 0.000000 8 1 0 -1.064458 -1.142733 -1.280066 9 1 0 0.533485 -1.211069 -2.119136 10 1 0 -0.533485 1.211069 2.119136 11 1 0 1.064458 1.142733 1.280066 12 1 0 -1.691543 1.428019 0.000000 13 1 0 -0.533485 1.211069 -2.119136 14 1 0 1.064458 1.142733 -1.280066 15 1 0 0.533485 -1.211069 2.119136 16 1 0 -1.064458 -1.142733 1.280066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6047572 3.9786336 2.4535176 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3814391607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.33D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 0.005304 Ang= 0.61 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.619096461 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000271791 -0.002325441 0.000932044 2 6 -0.001811915 -0.001260337 -0.004025743 3 6 -0.001543168 0.001986212 0.000154421 4 6 0.001543168 -0.001986212 -0.000154421 5 6 0.001811915 0.001260337 0.004025743 6 6 0.000271791 0.002325441 -0.000932044 7 1 -0.000087036 -0.000103208 -0.000429950 8 1 0.001032534 -0.000333530 0.000035409 9 1 0.000159376 -0.000706795 -0.000841880 10 1 -0.000159376 0.000706795 0.000841880 11 1 -0.001032534 0.000333530 -0.000035409 12 1 0.000087036 0.000103208 0.000429950 13 1 0.000157733 -0.000368626 0.001035836 14 1 -0.000693075 -0.000817687 0.000172217 15 1 -0.000157733 0.000368626 -0.001035836 16 1 0.000693075 0.000817687 -0.000172217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025743 RMS 0.001271587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004357884 RMS 0.001317517 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 --- 0.00535 0.00829 0.01439 0.01855 0.02155 Eigenvalues --- 0.02169 0.02194 0.02203 0.02364 0.02770 Eigenvalues --- 0.03082 0.03734 0.03814 0.04109 0.06166 Eigenvalues --- 0.06379 0.08543 0.09055 0.09848 0.11032 Eigenvalues --- 0.11876 0.12529 0.12778 0.14981 0.14996 Eigenvalues --- 0.15465 0.18147 0.22771 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36079 Eigenvalues --- 0.36120 0.36369 0.36387 0.41507 0.43395 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D27 D12 D30 D14 1 0.26691 0.26691 0.23130 0.23130 0.23130 D26 D10 D24 D8 D25 1 0.23130 0.22924 0.22924 0.22924 0.22924 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9711 Tangent TS vect // Eig F Eigenval 1 R1 0.03261 -0.00526 0.00000 0.01439 2 R2 -0.65893 0.63427 0.00000 0.00829 3 R3 0.00172 0.00000 0.00000 0.00535 4 R4 0.00143 0.00000 -0.00150 0.01855 5 R5 -0.03261 0.00526 0.00000 0.02155 6 R6 0.00000 0.00000 0.00000 0.02169 7 R7 0.65893 -0.63427 0.00019 0.02194 8 R8 -0.00172 0.00000 0.00000 0.02203 9 R9 -0.00143 0.00000 0.00000 0.02364 10 R10 -0.03261 0.00526 -0.00127 0.02770 11 R11 -0.00143 0.00000 0.00000 0.03082 12 R12 -0.00172 0.00000 0.00000 0.03734 13 R13 0.03261 -0.00526 0.00000 0.03814 14 R14 0.00000 0.00000 -0.00392 0.04109 15 R15 0.00172 0.00000 -0.00121 0.06166 16 R16 0.00143 0.00000 0.00000 0.06379 17 A1 0.07429 -0.07560 0.00000 0.08543 18 A2 -0.00183 -0.02072 0.00000 0.09055 19 A3 -0.01481 0.00050 -0.00017 0.09848 20 A4 -0.01719 0.02422 0.00000 0.11032 21 A5 0.00884 0.01557 0.00000 0.11876 22 A6 -0.01580 0.02009 0.00000 0.12529 23 A7 0.00000 0.00000 -0.00010 0.12778 24 A8 0.00877 0.00104 0.00000 0.14981 25 A9 -0.00877 -0.00104 0.00000 0.14996 26 A10 -0.07429 0.07560 0.00000 0.15465 27 A11 0.00183 0.02072 0.00000 0.18147 28 A12 0.01481 -0.00050 0.00625 0.22771 29 A13 0.01719 -0.02422 0.00000 0.36030 30 A14 -0.00884 -0.01557 0.00000 0.36030 31 A15 0.01580 -0.02009 0.00000 0.36030 32 A16 -0.07429 0.07560 0.00000 0.36058 33 A17 -0.00884 -0.01557 0.00000 0.36058 34 A18 0.01719 -0.02422 0.00000 0.36058 35 A19 0.01481 -0.00050 -0.00014 0.36079 36 A20 0.00183 0.02072 -0.00005 0.36120 37 A21 0.01580 -0.02009 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00062 0.36387 39 A23 -0.00877 -0.00104 0.00962 0.41507 40 A24 0.00877 0.00104 0.00000 0.43395 41 A25 0.07429 -0.07560 0.00000 0.45565 42 A26 -0.01719 0.02422 0.00000 0.45565 43 A27 0.00884 0.01557 0.000001000.00000 44 A28 -0.00183 -0.02072 0.000001000.00000 45 A29 -0.01481 0.00050 0.000001000.00000 46 A30 -0.01580 0.02009 0.000001000.00000 47 D1 0.06141 -0.05666 0.000001000.00000 48 D2 0.06318 -0.05645 0.000001000.00000 49 D3 0.05380 -0.03316 0.000001000.00000 50 D4 0.05557 -0.03295 0.000001000.00000 51 D5 -0.01103 -0.02688 0.000001000.00000 52 D6 -0.00926 -0.02667 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08717 -0.12832 0.000001000.00000 55 D9 0.03878 -0.00617 0.000001000.00000 56 D10 -0.08717 0.12832 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04839 0.12216 0.000001000.00000 59 D13 -0.03878 0.00617 0.000001000.00000 60 D14 0.04839 -0.12216 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06141 -0.05666 0.000001000.00000 63 D17 0.05380 -0.03316 0.000001000.00000 64 D18 -0.01103 -0.02688 0.000001000.00000 65 D19 0.06318 -0.05645 0.000001000.00000 66 D20 0.05557 -0.03295 0.000001000.00000 67 D21 -0.00926 -0.02667 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03878 -0.00617 0.000001000.00000 70 D24 0.08717 -0.12832 0.000001000.00000 71 D25 -0.08717 0.12832 0.000001000.00000 72 D26 -0.04839 0.12216 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03878 0.00617 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04839 -0.12216 0.000001000.00000 77 D31 -0.06141 0.05666 0.000001000.00000 78 D32 -0.06318 0.05645 0.000001000.00000 79 D33 0.01103 0.02688 0.000001000.00000 80 D34 0.00926 0.02667 0.000001000.00000 81 D35 -0.05380 0.03316 0.000001000.00000 82 D36 -0.05557 0.03295 0.000001000.00000 83 D37 -0.06141 0.05666 0.000001000.00000 84 D38 -0.05380 0.03316 0.000001000.00000 85 D39 0.01103 0.02688 0.000001000.00000 86 D40 -0.06318 0.05645 0.000001000.00000 87 D41 -0.05557 0.03295 0.000001000.00000 88 D42 0.00926 0.02667 0.000001000.00000 RFO step: Lambda0=1.438810987D-02 Lambda=-9.55810109D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02877060 RMS(Int)= 0.00022678 Iteration 2 RMS(Cart)= 0.00030364 RMS(Int)= 0.00009634 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009634 ClnCor: largest displacement from symmetrization is 2.69D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61808 0.00436 0.00000 0.01033 0.01016 2.62824 R2 5.96663 -0.00247 0.00000 -0.07684 -0.07669 5.88994 R3 2.03301 0.00003 0.00000 0.00021 0.00021 2.03322 R4 2.02978 0.00006 0.00000 0.00107 0.00107 2.03085 R5 2.61808 0.00436 0.00000 0.01033 0.01016 2.62824 R6 2.03481 -0.00041 0.00000 -0.00084 -0.00084 2.03396 R7 5.96663 -0.00247 0.00000 -0.07684 -0.07669 5.88994 R8 2.03301 0.00003 0.00000 0.00021 0.00021 2.03322 R9 2.02978 0.00006 0.00000 0.00107 0.00107 2.03085 R10 2.61808 0.00436 0.00000 0.01033 0.01016 2.62824 R11 2.02978 0.00006 0.00000 0.00107 0.00107 2.03085 R12 2.03301 0.00003 0.00000 0.00021 0.00021 2.03322 R13 2.61808 0.00436 0.00000 0.01033 0.01016 2.62824 R14 2.03481 -0.00041 0.00000 -0.00084 -0.00084 2.03396 R15 2.03301 0.00003 0.00000 0.00021 0.00021 2.03322 R16 2.02978 0.00006 0.00000 0.00107 0.00107 2.03085 A1 1.01253 -0.00270 0.00000 -0.00972 -0.00980 1.00273 A2 2.07146 0.00178 0.00000 0.00515 0.00533 2.07679 A3 2.07398 0.00018 0.00000 0.00627 0.00617 2.08014 A4 2.43900 0.00104 0.00000 0.01729 0.01731 2.45631 A5 1.69836 0.00035 0.00000 -0.00631 -0.00621 1.69215 A6 1.99489 -0.00108 0.00000 -0.00860 -0.00864 1.98625 A7 2.10815 0.00017 0.00000 -0.00715 -0.00744 2.10071 A8 2.05903 -0.00008 0.00000 0.00338 0.00351 2.06254 A9 2.05903 -0.00008 0.00000 0.00338 0.00351 2.06254 A10 1.01253 -0.00270 0.00000 -0.00972 -0.00980 1.00273 A11 2.07146 0.00178 0.00000 0.00515 0.00533 2.07679 A12 2.07398 0.00018 0.00000 0.00627 0.00617 2.08014 A13 2.43900 0.00104 0.00000 0.01729 0.01731 2.45631 A14 1.69836 0.00035 0.00000 -0.00631 -0.00621 1.69215 A15 1.99489 -0.00108 0.00000 -0.00860 -0.00864 1.98625 A16 1.01253 -0.00270 0.00000 -0.00972 -0.00980 1.00273 A17 1.69836 0.00035 0.00000 -0.00631 -0.00621 1.69215 A18 2.43900 0.00104 0.00000 0.01729 0.01731 2.45631 A19 2.07398 0.00018 0.00000 0.00627 0.00617 2.08014 A20 2.07146 0.00178 0.00000 0.00515 0.00533 2.07679 A21 1.99489 -0.00108 0.00000 -0.00860 -0.00864 1.98625 A22 2.10815 0.00017 0.00000 -0.00715 -0.00744 2.10071 A23 2.05903 -0.00008 0.00000 0.00338 0.00351 2.06254 A24 2.05903 -0.00008 0.00000 0.00338 0.00351 2.06254 A25 1.01253 -0.00270 0.00000 -0.00972 -0.00980 1.00273 A26 2.43900 0.00104 0.00000 0.01729 0.01731 2.45631 A27 1.69836 0.00035 0.00000 -0.00631 -0.00621 1.69215 A28 2.07146 0.00178 0.00000 0.00515 0.00533 2.07679 A29 2.07398 0.00018 0.00000 0.00627 0.00617 2.08014 A30 1.99489 -0.00108 0.00000 -0.00860 -0.00864 1.98625 D1 0.76442 -0.00057 0.00000 -0.01719 -0.01730 0.74712 D2 -2.01387 -0.00061 0.00000 -0.01675 -0.01679 -2.03066 D3 3.08837 -0.00039 0.00000 0.00003 -0.00005 3.08832 D4 0.31007 -0.00042 0.00000 0.00048 0.00046 0.31053 D5 -0.63295 0.00088 0.00000 0.00244 0.00245 -0.63050 D6 2.87194 0.00085 0.00000 0.00288 0.00296 2.87490 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.43216 -0.00059 0.00000 -0.01048 -0.01058 -1.44274 D9 1.05516 -0.00055 0.00000 -0.01359 -0.01365 1.04152 D10 1.43216 0.00059 0.00000 0.01048 0.01058 1.44274 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.65427 0.00005 0.00000 -0.00311 -0.00306 -0.65733 D13 -1.05516 0.00055 0.00000 0.01359 0.01365 -1.04152 D14 0.65427 -0.00005 0.00000 0.00311 0.00306 0.65733 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.76442 0.00057 0.00000 0.01719 0.01730 -0.74712 D17 -3.08837 0.00039 0.00000 -0.00003 0.00005 -3.08832 D18 0.63295 -0.00088 0.00000 -0.00244 -0.00245 0.63050 D19 2.01387 0.00061 0.00000 0.01675 0.01679 2.03066 D20 -0.31007 0.00042 0.00000 -0.00048 -0.00046 -0.31053 D21 -2.87194 -0.00085 0.00000 -0.00288 -0.00296 -2.87490 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05516 0.00055 0.00000 0.01359 0.01365 -1.04152 D24 1.43216 0.00059 0.00000 0.01048 0.01058 1.44274 D25 -1.43216 -0.00059 0.00000 -0.01048 -0.01058 -1.44274 D26 0.65427 -0.00005 0.00000 0.00311 0.00306 0.65733 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05516 -0.00055 0.00000 -0.01359 -0.01365 1.04152 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65427 0.00005 0.00000 -0.00311 -0.00306 -0.65733 D31 0.76442 -0.00057 0.00000 -0.01719 -0.01730 0.74712 D32 -2.01387 -0.00061 0.00000 -0.01675 -0.01679 -2.03066 D33 -0.63295 0.00088 0.00000 0.00244 0.00245 -0.63050 D34 2.87194 0.00085 0.00000 0.00288 0.00296 2.87490 D35 3.08837 -0.00039 0.00000 0.00003 -0.00005 3.08832 D36 0.31007 -0.00042 0.00000 0.00048 0.00046 0.31053 D37 -0.76442 0.00057 0.00000 0.01719 0.01730 -0.74712 D38 -3.08837 0.00039 0.00000 -0.00003 0.00005 -3.08832 D39 0.63295 -0.00088 0.00000 -0.00244 -0.00245 0.63050 D40 2.01387 0.00061 0.00000 0.01675 0.01679 2.03066 D41 -0.31007 0.00042 0.00000 -0.00048 -0.00046 -0.31053 D42 -2.87194 -0.00085 0.00000 -0.00288 -0.00296 -2.87490 Item Value Threshold Converged? Maximum Force 0.004358 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.082345 0.001800 NO RMS Displacement 0.028866 0.001200 NO Predicted change in Energy=-4.901006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278731 -0.853914 0.253622 2 6 0 1.283153 0.278474 -0.553856 3 6 0 0.606157 1.427002 -0.157750 4 6 0 -0.606157 -1.427002 0.157750 5 6 0 -1.283153 -0.278474 0.553856 6 6 0 -1.278731 0.853914 -0.253622 7 1 0 -1.508310 -0.156323 1.599258 8 1 0 -0.588200 -1.691827 -0.883635 9 1 0 -0.582445 -2.273439 0.821540 10 1 0 0.582445 2.273439 -0.821540 11 1 0 0.588200 1.691827 0.883635 12 1 0 1.508310 0.156323 -1.599258 13 1 0 1.767672 -1.746051 -0.096610 14 1 0 1.304131 -0.736126 1.321526 15 1 0 -1.767672 1.746051 0.096610 16 1 0 -1.304131 0.736126 -1.321526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390806 0.000000 3 C 2.413330 1.390806 0.000000 4 C 1.972415 2.642825 3.116822 0.000000 5 C 2.642825 2.850113 2.642825 1.390806 0.000000 6 C 3.116822 2.642825 1.972415 2.413330 1.390806 7 H 3.172533 3.552072 3.172533 2.122840 1.076328 8 H 2.341128 2.737298 3.417674 1.074680 2.132348 9 H 2.408642 3.447380 4.008122 1.075934 2.131322 10 H 3.379515 2.131322 1.075934 4.008122 3.447380 11 H 2.711927 2.132348 1.074680 3.417674 2.737298 12 H 2.122840 1.076328 2.122840 3.172533 3.552072 13 H 1.075934 2.131322 3.379515 2.408642 3.447380 14 H 1.074680 2.132348 2.711927 2.341128 2.737298 15 H 4.008122 3.447380 2.408642 3.379515 2.131322 16 H 3.417674 2.737298 2.341128 2.711927 2.132348 6 7 8 9 10 6 C 0.000000 7 H 2.122840 0.000000 8 H 2.711927 3.060904 0.000000 9 H 3.379515 2.438083 1.801646 0.000000 10 H 2.408642 4.016872 4.134924 4.973004 0.000000 11 H 2.341128 2.884983 3.994531 4.134924 1.801646 12 H 3.172533 4.407748 2.884983 4.016872 2.438083 13 H 4.008122 4.016872 2.484449 2.577633 4.252832 14 H 3.417674 2.884983 3.058924 2.484449 3.764444 15 H 1.075934 2.438083 3.764444 4.252832 2.577633 16 H 1.074680 3.060904 2.568903 3.764444 2.484449 11 12 13 14 15 11 H 0.000000 12 H 3.060904 0.000000 13 H 3.764444 2.438083 0.000000 14 H 2.568903 3.060904 1.801646 0.000000 15 H 2.484449 4.016872 4.973004 4.134924 0.000000 16 H 3.058924 2.884983 4.134924 3.994531 1.801646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.986207 -1.206665 2 6 0 -0.625995 1.280202 0.000000 3 6 0 0.000000 0.986207 1.206665 4 6 0 0.000000 -0.986207 -1.206665 5 6 0 0.625995 -1.280202 0.000000 6 6 0 0.000000 -0.986207 1.206665 7 1 0 1.694581 -1.409063 0.000000 8 1 0 -1.066160 -1.096611 -1.284452 9 1 0 0.524602 -1.177217 -2.126416 10 1 0 -0.524602 1.177217 2.126416 11 1 0 1.066160 1.096611 1.284452 12 1 0 -1.694581 1.409063 0.000000 13 1 0 -0.524602 1.177217 -2.126416 14 1 0 1.066160 1.096611 -1.284452 15 1 0 0.524602 -1.177217 2.126416 16 1 0 -1.066160 -1.096611 1.284452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917788 4.1649665 2.5166187 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1292894805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.28D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001109 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.618581895 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.001379805 0.000913372 0.001054389 2 6 0.003463934 0.001099621 0.000433651 3 6 0.001546456 0.000348204 0.001156319 4 6 -0.001546456 -0.000348204 -0.001156319 5 6 -0.003463934 -0.001099621 -0.000433651 6 6 -0.001379805 -0.000913372 -0.001054389 7 1 0.000065272 -0.000053112 -0.000401203 8 1 -0.002646370 -0.000441327 0.000440633 9 1 -0.001336969 -0.000410272 -0.000197244 10 1 0.001336969 0.000410272 0.000197244 11 1 0.002646370 0.000441327 -0.000440633 12 1 -0.000065272 0.000053112 0.000401203 13 1 0.001326678 0.000445170 0.000190950 14 1 0.002509645 0.000905006 -0.000524260 15 1 -0.001326678 -0.000445170 -0.000190950 16 1 -0.002509645 -0.000905006 0.000524260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463934 RMS 0.001291602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007915060 RMS 0.002260717 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00133 0.00542 0.00802 0.01403 0.02105 Eigenvalues --- 0.02107 0.02190 0.02217 0.02303 0.02915 Eigenvalues --- 0.03041 0.03655 0.03700 0.05412 0.06400 Eigenvalues --- 0.07131 0.08517 0.09026 0.10934 0.11117 Eigenvalues --- 0.11971 0.12597 0.13255 0.14963 0.14983 Eigenvalues --- 0.15637 0.18160 0.30386 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36082 Eigenvalues --- 0.36123 0.36369 0.36390 0.43315 0.45565 Eigenvalues --- 0.45565 0.460521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D34 D42 D6 1 0.31115 0.31115 0.23860 -0.23860 0.23860 D21 D5 D18 D33 D39 1 -0.23860 0.20906 -0.20906 0.20906 -0.20906 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9701 Tangent TS vect // Eig F Eigenval 1 R1 0.03239 -0.00516 0.00000 0.01403 2 R2 -0.65960 0.63359 0.00000 0.00542 3 R3 0.00172 0.00000 0.00000 0.00802 4 R4 0.00143 0.00000 -0.00019 -0.00133 5 R5 -0.03239 0.00516 0.00000 0.02105 6 R6 0.00000 0.00000 0.00000 0.02107 7 R7 0.65960 -0.63359 0.00000 0.02190 8 R8 -0.00172 0.00000 -0.00028 0.02217 9 R9 -0.00143 0.00000 0.00000 0.02303 10 R10 -0.03239 0.00516 -0.00069 0.02915 11 R11 -0.00143 0.00000 0.00000 0.03041 12 R12 -0.00172 0.00000 0.00000 0.03655 13 R13 0.03239 -0.00516 0.00000 0.03700 14 R14 0.00000 0.00000 0.00093 0.05412 15 R15 0.00172 0.00000 0.00000 0.06400 16 R16 0.00143 0.00000 0.00376 0.07131 17 A1 0.07221 -0.07351 0.00000 0.08517 18 A2 -0.00210 -0.02115 0.00000 0.09026 19 A3 -0.01395 0.00060 0.00434 0.10934 20 A4 -0.01622 0.02424 0.00000 0.11117 21 A5 0.00835 0.01539 0.00000 0.11971 22 A6 -0.01571 0.01987 0.00000 0.12597 23 A7 0.00000 0.00000 0.00320 0.13255 24 A8 0.00906 0.00107 0.00000 0.14963 25 A9 -0.00906 -0.00107 0.00000 0.14983 26 A10 -0.07221 0.07351 0.00000 0.15637 27 A11 0.00210 0.02115 0.00000 0.18160 28 A12 0.01395 -0.00060 -0.01363 0.30386 29 A13 0.01622 -0.02424 0.00000 0.36030 30 A14 -0.00835 -0.01539 0.00000 0.36030 31 A15 0.01571 -0.01987 0.00000 0.36030 32 A16 -0.07221 0.07351 0.00000 0.36058 33 A17 -0.00835 -0.01539 0.00000 0.36058 34 A18 0.01622 -0.02424 0.00000 0.36058 35 A19 0.01395 -0.00060 0.00036 0.36082 36 A20 0.00210 0.02115 -0.00047 0.36123 37 A21 0.01571 -0.01987 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00068 0.36390 39 A23 -0.00906 -0.00107 0.00000 0.43315 40 A24 0.00906 0.00107 0.00000 0.45565 41 A25 0.07221 -0.07351 0.00000 0.45565 42 A26 -0.01622 0.02424 -0.01478 0.46052 43 A27 0.00835 0.01539 0.000001000.00000 44 A28 -0.00210 -0.02115 0.000001000.00000 45 A29 -0.01395 0.00060 0.000001000.00000 46 A30 -0.01571 0.01987 0.000001000.00000 47 D1 0.06104 -0.05618 0.000001000.00000 48 D2 0.06289 -0.05596 0.000001000.00000 49 D3 0.05340 -0.03097 0.000001000.00000 50 D4 0.05525 -0.03075 0.000001000.00000 51 D5 -0.01114 -0.02587 0.000001000.00000 52 D6 -0.00929 -0.02565 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08755 -0.13138 0.000001000.00000 55 D9 0.03920 -0.00750 0.000001000.00000 56 D10 -0.08755 0.13138 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04835 0.12388 0.000001000.00000 59 D13 -0.03920 0.00750 0.000001000.00000 60 D14 0.04835 -0.12388 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06104 -0.05618 0.000001000.00000 63 D17 0.05340 -0.03097 0.000001000.00000 64 D18 -0.01114 -0.02587 0.000001000.00000 65 D19 0.06289 -0.05596 0.000001000.00000 66 D20 0.05525 -0.03075 0.000001000.00000 67 D21 -0.00929 -0.02565 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03920 -0.00750 0.000001000.00000 70 D24 0.08755 -0.13138 0.000001000.00000 71 D25 -0.08755 0.13138 0.000001000.00000 72 D26 -0.04835 0.12388 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03920 0.00750 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04835 -0.12388 0.000001000.00000 77 D31 -0.06104 0.05618 0.000001000.00000 78 D32 -0.06289 0.05596 0.000001000.00000 79 D33 0.01114 0.02587 0.000001000.00000 80 D34 0.00929 0.02565 0.000001000.00000 81 D35 -0.05340 0.03097 0.000001000.00000 82 D36 -0.05525 0.03075 0.000001000.00000 83 D37 -0.06104 0.05618 0.000001000.00000 84 D38 -0.05340 0.03097 0.000001000.00000 85 D39 0.01114 0.02587 0.000001000.00000 86 D40 -0.06289 0.05596 0.000001000.00000 87 D41 -0.05525 0.03075 0.000001000.00000 88 D42 0.00929 0.02565 0.000001000.00000 RFO step: Lambda0=1.403408699D-02 Lambda=-1.66105770D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.04663212 RMS(Int)= 0.00263146 Iteration 2 RMS(Cart)= 0.00264594 RMS(Int)= 0.00165744 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00165743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00165743 ClnCor: largest displacement from symmetrization is 6.98D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62824 -0.00381 0.00000 -0.00545 -0.00507 2.62317 R2 5.88994 0.00792 0.00000 -0.13799 -0.13834 5.75160 R3 2.03322 0.00017 0.00000 0.00252 0.00252 2.03574 R4 2.03085 -0.00036 0.00000 0.00172 0.00172 2.03257 R5 2.62824 -0.00381 0.00000 -0.00545 -0.00507 2.62317 R6 2.03396 -0.00041 0.00000 -0.00279 -0.00279 2.03118 R7 5.88994 0.00792 0.00000 -0.13799 -0.13834 5.75160 R8 2.03322 0.00017 0.00000 0.00252 0.00252 2.03574 R9 2.03085 -0.00036 0.00000 0.00172 0.00172 2.03257 R10 2.62824 -0.00381 0.00000 -0.00545 -0.00507 2.62317 R11 2.03085 -0.00036 0.00000 0.00172 0.00172 2.03257 R12 2.03322 0.00017 0.00000 0.00252 0.00252 2.03574 R13 2.62824 -0.00381 0.00000 -0.00545 -0.00507 2.62317 R14 2.03396 -0.00041 0.00000 -0.00279 -0.00279 2.03118 R15 2.03322 0.00017 0.00000 0.00252 0.00252 2.03574 R16 2.03085 -0.00036 0.00000 0.00172 0.00172 2.03257 A1 1.00273 0.00463 0.00000 0.03692 0.03806 1.04078 A2 2.07679 -0.00254 0.00000 -0.01623 -0.01966 2.05713 A3 2.08014 -0.00033 0.00000 -0.03389 -0.03688 2.04326 A4 2.45631 -0.00107 0.00000 0.06935 0.06899 2.52531 A5 1.69215 0.00019 0.00000 0.01529 0.01518 1.70733 A6 1.98625 0.00060 0.00000 -0.03315 -0.03838 1.94787 A7 2.10071 -0.00281 0.00000 -0.06622 -0.06547 2.03524 A8 2.06254 0.00155 0.00000 0.03592 0.03566 2.09820 A9 2.06254 0.00155 0.00000 0.03592 0.03566 2.09820 A10 1.00273 0.00463 0.00000 0.03692 0.03806 1.04078 A11 2.07679 -0.00254 0.00000 -0.01623 -0.01966 2.05713 A12 2.08014 -0.00033 0.00000 -0.03389 -0.03688 2.04326 A13 2.45631 -0.00107 0.00000 0.06935 0.06899 2.52531 A14 1.69215 0.00019 0.00000 0.01529 0.01518 1.70733 A15 1.98625 0.00060 0.00000 -0.03315 -0.03838 1.94787 A16 1.00273 0.00463 0.00000 0.03692 0.03806 1.04078 A17 1.69215 0.00019 0.00000 0.01529 0.01518 1.70733 A18 2.45631 -0.00107 0.00000 0.06935 0.06899 2.52531 A19 2.08014 -0.00033 0.00000 -0.03389 -0.03688 2.04326 A20 2.07679 -0.00254 0.00000 -0.01623 -0.01966 2.05713 A21 1.98625 0.00060 0.00000 -0.03315 -0.03838 1.94787 A22 2.10071 -0.00281 0.00000 -0.06622 -0.06547 2.03524 A23 2.06254 0.00155 0.00000 0.03592 0.03566 2.09820 A24 2.06254 0.00155 0.00000 0.03592 0.03566 2.09820 A25 1.00273 0.00463 0.00000 0.03692 0.03806 1.04078 A26 2.45631 -0.00107 0.00000 0.06935 0.06899 2.52531 A27 1.69215 0.00019 0.00000 0.01529 0.01518 1.70733 A28 2.07679 -0.00254 0.00000 -0.01623 -0.01966 2.05713 A29 2.08014 -0.00033 0.00000 -0.03389 -0.03688 2.04326 A30 1.98625 0.00060 0.00000 -0.03315 -0.03838 1.94787 D1 0.74712 0.00241 0.00000 -0.04455 -0.04459 0.70253 D2 -2.03066 0.00121 0.00000 -0.06969 -0.06988 -2.10054 D3 3.08832 0.00273 0.00000 0.04974 0.04842 3.13674 D4 0.31053 0.00153 0.00000 0.02460 0.02313 0.33366 D5 -0.63050 -0.00131 0.00000 -0.11693 -0.11516 -0.74566 D6 2.87490 -0.00251 0.00000 -0.14207 -0.14045 2.73445 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.44274 0.00165 0.00000 -0.01803 -0.01786 -1.46060 D9 1.04152 0.00160 0.00000 0.05975 0.06038 1.10190 D10 1.44274 -0.00165 0.00000 0.01803 0.01786 1.46060 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.65733 -0.00006 0.00000 0.07778 0.07824 -0.57910 D13 -1.04152 -0.00160 0.00000 -0.05975 -0.06038 -1.10190 D14 0.65733 0.00006 0.00000 -0.07778 -0.07824 0.57910 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.74712 -0.00241 0.00000 0.04455 0.04459 -0.70253 D17 -3.08832 -0.00273 0.00000 -0.04974 -0.04842 -3.13674 D18 0.63050 0.00131 0.00000 0.11693 0.11516 0.74566 D19 2.03066 -0.00121 0.00000 0.06969 0.06988 2.10054 D20 -0.31053 -0.00153 0.00000 -0.02460 -0.02313 -0.33366 D21 -2.87490 0.00251 0.00000 0.14207 0.14045 -2.73445 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04152 -0.00160 0.00000 -0.05975 -0.06038 -1.10190 D24 1.44274 -0.00165 0.00000 0.01803 0.01786 1.46060 D25 -1.44274 0.00165 0.00000 -0.01803 -0.01786 -1.46060 D26 0.65733 0.00006 0.00000 -0.07778 -0.07824 0.57910 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04152 0.00160 0.00000 0.05975 0.06038 1.10190 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65733 -0.00006 0.00000 0.07778 0.07824 -0.57910 D31 0.74712 0.00241 0.00000 -0.04455 -0.04459 0.70253 D32 -2.03066 0.00121 0.00000 -0.06969 -0.06988 -2.10054 D33 -0.63050 -0.00131 0.00000 -0.11693 -0.11516 -0.74566 D34 2.87490 -0.00251 0.00000 -0.14207 -0.14045 2.73445 D35 3.08832 0.00273 0.00000 0.04974 0.04842 3.13674 D36 0.31053 0.00153 0.00000 0.02460 0.02313 0.33366 D37 -0.74712 -0.00241 0.00000 0.04455 0.04459 -0.70253 D38 -3.08832 -0.00273 0.00000 -0.04974 -0.04842 -3.13674 D39 0.63050 0.00131 0.00000 0.11693 0.11516 0.74566 D40 2.03066 -0.00121 0.00000 0.06969 0.06988 2.10054 D41 -0.31053 -0.00153 0.00000 -0.02460 -0.02313 -0.33366 D42 -2.87490 0.00251 0.00000 0.14207 0.14045 -2.73445 Item Value Threshold Converged? Maximum Force 0.007915 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.150299 0.001800 NO RMS Displacement 0.046520 0.001200 NO Predicted change in Energy=-9.238781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247163 -0.839062 0.237611 2 6 0 1.298817 0.277349 -0.585704 3 6 0 0.588838 1.393531 -0.165046 4 6 0 -0.588838 -1.393531 0.165046 5 6 0 -1.298817 -0.277349 0.585704 6 6 0 -1.247163 0.839062 -0.237611 7 1 0 -1.587845 -0.176744 1.616069 8 1 0 -0.652658 -1.649924 -0.877587 9 1 0 -0.611258 -2.269910 0.791112 10 1 0 0.611258 2.269910 -0.791112 11 1 0 0.652658 1.649924 0.877587 12 1 0 1.587845 0.176744 -1.616069 13 1 0 1.787260 -1.718293 -0.071825 14 1 0 1.337076 -0.671160 1.296203 15 1 0 -1.787260 1.718293 0.071825 16 1 0 -1.337076 0.671160 -1.296203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388124 0.000000 3 C 2.362202 1.388124 0.000000 4 C 1.919270 2.630343 3.043616 0.000000 5 C 2.630343 2.903031 2.630343 1.388124 0.000000 6 C 3.043616 2.630343 1.919270 2.362202 1.388124 7 H 3.221192 3.658800 3.221192 2.141041 1.074854 8 H 2.347442 2.758230 3.363279 1.075590 2.107773 9 H 2.409858 3.468795 3.971810 1.077266 2.117837 10 H 3.335919 2.117837 1.077266 3.971810 3.468795 11 H 2.637813 2.107773 1.075590 3.363279 2.758230 12 H 2.141041 1.074854 2.141041 3.221192 3.658800 13 H 1.077266 2.117837 3.335919 2.409858 3.468795 14 H 1.075590 2.107773 2.637813 2.347442 2.758230 15 H 3.971810 3.468795 2.409858 3.335919 2.117837 16 H 3.363279 2.758230 2.347442 2.637813 2.107773 6 7 8 9 10 6 C 0.000000 7 H 2.141041 0.000000 8 H 2.637813 3.043543 0.000000 9 H 3.335919 2.452676 1.780633 0.000000 10 H 2.409858 4.076357 4.119474 4.960640 0.000000 11 H 2.347442 2.983609 3.958975 4.119474 1.780633 12 H 3.221192 4.544961 2.983609 4.076357 2.452676 13 H 3.971810 4.076357 2.570433 2.608032 4.219730 14 H 3.363279 2.983609 3.105219 2.570433 3.678803 15 H 1.077266 2.452676 3.678803 4.219730 2.608032 16 H 1.075590 3.043543 2.455829 3.678803 2.570433 11 12 13 14 15 11 H 0.000000 12 H 3.043543 0.000000 13 H 3.678803 2.452676 0.000000 14 H 2.455829 3.043543 1.780633 0.000000 15 H 2.570433 4.076357 4.960640 4.119474 0.000000 16 H 3.105219 2.983609 4.119474 3.958975 1.780633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.959635 -1.181101 2 6 0 -0.644776 1.300446 0.000000 3 6 0 0.000000 0.959635 1.181101 4 6 0 0.000000 -0.959635 -1.181101 5 6 0 0.644776 -1.300446 0.000000 6 6 0 0.000000 -0.959635 1.181101 7 1 0 1.699220 -1.508913 0.000000 8 1 0 -1.060300 -1.134178 -1.227915 9 1 0 0.484685 -1.210594 -2.109865 10 1 0 -0.484685 1.210594 2.109865 11 1 0 1.060300 1.134178 1.227915 12 1 0 -1.699220 1.508913 0.000000 13 1 0 -0.484685 1.210594 -2.109865 14 1 0 1.060300 1.134178 -1.227915 15 1 0 0.484685 -1.210594 2.109865 16 1 0 -1.060300 -1.134178 1.227915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7604996 4.1509308 2.5581386 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5201921699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.26D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001769 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.614450465 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0010 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 0.016419226 -0.009612867 0.004325735 2 6 -0.001874957 -0.000441718 0.000616296 3 6 0.008393653 0.017604457 -0.000583008 4 6 -0.008393653 -0.017604457 0.000583008 5 6 0.001874957 0.000441718 -0.000616296 6 6 -0.016419226 0.009612867 -0.004325735 7 1 0.003965543 0.001248449 0.000438746 8 1 0.003966156 0.001094610 -0.000731942 9 1 0.002942963 -0.000253712 0.001474593 10 1 -0.002942963 0.000253712 -0.001474593 11 1 -0.003966156 -0.001094610 0.000731942 12 1 -0.003965543 -0.001248449 -0.000438746 13 1 -0.002212054 -0.002225041 -0.001027541 14 1 -0.003996246 -0.000992566 0.000713538 15 1 0.002212054 0.002225041 0.001027541 16 1 0.003996246 0.000992566 -0.000713538 ------------------------------------------------------------------- Cartesian Forces: Max 0.017604457 RMS 0.005915079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007425300 RMS 0.002908154 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 --- 0.00536 0.00778 0.01348 0.01656 0.01873 Eigenvalues --- 0.01873 0.02181 0.02256 0.02268 0.02794 Eigenvalues --- 0.03255 0.03831 0.03896 0.05854 0.06593 Eigenvalues --- 0.07250 0.08198 0.08900 0.10857 0.10953 Eigenvalues --- 0.11682 0.12339 0.13074 0.14951 0.14969 Eigenvalues --- 0.16476 0.18179 0.31113 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36090 Eigenvalues --- 0.36127 0.36369 0.36393 0.43118 0.45565 Eigenvalues --- 0.45565 0.477701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D27 D14 D26 D12 1 0.29144 0.29144 0.23706 0.23706 0.23706 D30 D8 D25 D10 D24 1 0.23706 0.23481 0.23481 0.23481 0.23481 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9240 Tangent TS vect // Eig F Eigenval 1 R1 0.03108 -0.00470 0.00000 0.01348 2 R2 -0.65777 0.58911 0.00000 0.00778 3 R3 0.00172 0.00000 0.00000 0.00536 4 R4 0.00143 0.00000 0.00794 0.01656 5 R5 -0.03108 0.00470 0.00000 0.01873 6 R6 0.00000 0.00000 0.00000 0.01873 7 R7 0.65777 -0.58911 0.00000 0.02181 8 R8 -0.00172 0.00000 -0.00275 0.02256 9 R9 -0.00143 0.00000 0.00000 0.02268 10 R10 -0.03108 0.00470 0.00574 0.02794 11 R11 -0.00143 0.00000 0.00000 0.03255 12 R12 -0.00172 0.00000 0.00000 0.03831 13 R13 0.03108 -0.00470 0.00000 0.03896 14 R14 0.00000 0.00000 0.01375 0.05854 15 R15 0.00172 0.00000 0.00000 0.06593 16 R16 0.00143 0.00000 0.00099 0.07250 17 A1 0.07272 -0.06929 0.00000 0.08198 18 A2 -0.00817 -0.03534 0.00000 0.08900 19 A3 -0.01873 -0.00586 0.00000 0.10857 20 A4 -0.01578 0.02718 0.00761 0.10953 21 A5 0.01225 0.01819 0.00000 0.11682 22 A6 -0.01602 0.02026 0.00000 0.12339 23 A7 0.00000 0.00000 0.00225 0.13074 24 A8 0.00886 0.00114 0.00000 0.14951 25 A9 -0.00886 -0.00114 0.00000 0.14969 26 A10 -0.07272 0.06929 0.00000 0.16476 27 A11 0.00817 0.03534 0.00000 0.18179 28 A12 0.01873 0.00586 0.00731 0.31113 29 A13 0.01578 -0.02718 0.00000 0.36030 30 A14 -0.01225 -0.01819 0.00000 0.36030 31 A15 0.01602 -0.02026 0.00000 0.36030 32 A16 -0.07272 0.06929 0.00000 0.36058 33 A17 -0.01225 -0.01819 0.00000 0.36058 34 A18 0.01578 -0.02718 0.00000 0.36058 35 A19 0.01873 0.00586 0.00153 0.36090 36 A20 0.00817 0.03534 0.00140 0.36127 37 A21 0.01602 -0.02026 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00125 0.36393 39 A23 -0.00886 -0.00114 0.00000 0.43118 40 A24 0.00886 0.00114 0.00000 0.45565 41 A25 0.07272 -0.06929 0.00000 0.45565 42 A26 -0.01578 0.02718 0.01812 0.47770 43 A27 0.01225 0.01819 0.000001000.00000 44 A28 -0.00817 -0.03534 0.000001000.00000 45 A29 -0.01873 -0.00586 0.000001000.00000 46 A30 -0.01602 0.02026 0.000001000.00000 47 D1 0.06075 -0.05235 0.000001000.00000 48 D2 0.06257 -0.05211 0.000001000.00000 49 D3 0.05399 -0.01952 0.000001000.00000 50 D4 0.05581 -0.01929 0.000001000.00000 51 D5 -0.01010 -0.03913 0.000001000.00000 52 D6 -0.00828 -0.03889 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.09084 -0.16873 0.000001000.00000 55 D9 0.03945 0.00763 0.000001000.00000 56 D10 -0.09084 0.16873 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.05140 0.17636 0.000001000.00000 59 D13 -0.03945 -0.00763 0.000001000.00000 60 D14 0.05140 -0.17636 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06075 -0.05235 0.000001000.00000 63 D17 0.05399 -0.01952 0.000001000.00000 64 D18 -0.01010 -0.03913 0.000001000.00000 65 D19 0.06257 -0.05211 0.000001000.00000 66 D20 0.05581 -0.01929 0.000001000.00000 67 D21 -0.00828 -0.03889 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03945 0.00763 0.000001000.00000 70 D24 0.09084 -0.16873 0.000001000.00000 71 D25 -0.09084 0.16873 0.000001000.00000 72 D26 -0.05140 0.17636 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03945 -0.00763 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05140 -0.17636 0.000001000.00000 77 D31 -0.06075 0.05235 0.000001000.00000 78 D32 -0.06257 0.05211 0.000001000.00000 79 D33 0.01010 0.03913 0.000001000.00000 80 D34 0.00828 0.03889 0.000001000.00000 81 D35 -0.05399 0.01952 0.000001000.00000 82 D36 -0.05581 0.01929 0.000001000.00000 83 D37 -0.06075 0.05235 0.000001000.00000 84 D38 -0.05399 0.01952 0.000001000.00000 85 D39 0.01010 0.03913 0.000001000.00000 86 D40 -0.06257 0.05211 0.000001000.00000 87 D41 -0.05581 0.01929 0.000001000.00000 88 D42 0.00828 0.03889 0.000001000.00000 RFO step: Lambda0=1.348046832D-02 Lambda=-7.97797864D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03378275 RMS(Int)= 0.00136531 Iteration 2 RMS(Cart)= 0.00160938 RMS(Int)= 0.00080112 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00080112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080112 ClnCor: largest displacement from symmetrization is 1.89D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62317 0.00654 0.00000 0.00593 0.00624 2.62942 R2 5.75160 0.00743 0.00000 0.15935 0.15908 5.91068 R3 2.03574 0.00100 0.00000 -0.00117 -0.00118 2.03456 R4 2.03257 0.00021 0.00000 -0.00189 -0.00189 2.03068 R5 2.62317 0.00654 0.00000 0.00593 0.00624 2.62942 R6 2.03118 -0.00053 0.00000 0.00128 0.00128 2.03246 R7 5.75160 0.00743 0.00000 0.15932 0.15908 5.91068 R8 2.03574 0.00100 0.00000 -0.00117 -0.00118 2.03456 R9 2.03257 0.00021 0.00000 -0.00189 -0.00189 2.03068 R10 2.62317 0.00654 0.00000 0.00593 0.00624 2.62942 R11 2.03257 0.00021 0.00000 -0.00189 -0.00189 2.03068 R12 2.03574 0.00100 0.00000 -0.00117 -0.00118 2.03456 R13 2.62317 0.00654 0.00000 0.00593 0.00624 2.62942 R14 2.03118 -0.00053 0.00000 0.00128 0.00128 2.03246 R15 2.03574 0.00100 0.00000 -0.00117 -0.00118 2.03456 R16 2.03257 0.00021 0.00000 -0.00189 -0.00189 2.03068 A1 1.04078 -0.00566 0.00000 -0.02966 -0.02906 1.01173 A2 2.05713 0.00343 0.00000 0.01593 0.01396 2.07109 A3 2.04326 0.00094 0.00000 0.02517 0.02381 2.06707 A4 2.52531 -0.00081 0.00000 -0.05655 -0.05656 2.46874 A5 1.70733 0.00056 0.00000 -0.00429 -0.00438 1.70295 A6 1.94787 0.00000 0.00000 0.03351 0.03114 1.97901 A7 2.03524 0.00584 0.00000 0.05921 0.05978 2.09503 A8 2.09820 -0.00308 0.00000 -0.03040 -0.03059 2.06761 A9 2.09820 -0.00308 0.00000 -0.03040 -0.03059 2.06761 A10 1.04078 -0.00566 0.00000 -0.02966 -0.02906 1.01173 A11 2.05713 0.00343 0.00000 0.01593 0.01396 2.07109 A12 2.04326 0.00094 0.00000 0.02517 0.02381 2.06707 A13 2.52531 -0.00081 0.00000 -0.05656 -0.05656 2.46874 A14 1.70733 0.00056 0.00000 -0.00429 -0.00438 1.70295 A15 1.94787 0.00000 0.00000 0.03351 0.03114 1.97901 A16 1.04078 -0.00566 0.00000 -0.02966 -0.02906 1.01173 A17 1.70733 0.00056 0.00000 -0.00429 -0.00438 1.70295 A18 2.52531 -0.00081 0.00000 -0.05656 -0.05656 2.46874 A19 2.04326 0.00094 0.00000 0.02517 0.02381 2.06707 A20 2.05713 0.00343 0.00000 0.01593 0.01396 2.07109 A21 1.94787 0.00000 0.00000 0.03351 0.03114 1.97901 A22 2.03524 0.00584 0.00000 0.05921 0.05978 2.09503 A23 2.09820 -0.00308 0.00000 -0.03040 -0.03059 2.06761 A24 2.09820 -0.00308 0.00000 -0.03040 -0.03059 2.06761 A25 1.04078 -0.00566 0.00000 -0.02966 -0.02906 1.01173 A26 2.52531 -0.00081 0.00000 -0.05655 -0.05656 2.46874 A27 1.70733 0.00056 0.00000 -0.00429 -0.00438 1.70295 A28 2.05713 0.00343 0.00000 0.01593 0.01396 2.07109 A29 2.04326 0.00094 0.00000 0.02517 0.02381 2.06707 A30 1.94787 0.00000 0.00000 0.03351 0.03114 1.97901 D1 0.70253 -0.00064 0.00000 0.04300 0.04308 0.74561 D2 -2.10054 0.00089 0.00000 0.05345 0.05341 -2.04713 D3 3.13674 -0.00328 0.00000 -0.03126 -0.03179 3.10494 D4 0.33366 -0.00175 0.00000 -0.02081 -0.02146 0.31220 D5 -0.74566 0.00256 0.00000 0.08243 0.08322 -0.66244 D6 2.73445 0.00409 0.00000 0.09288 0.09355 2.82800 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.46060 -0.00120 0.00000 0.01270 0.01293 -1.44767 D9 1.10190 -0.00157 0.00000 -0.03614 -0.03569 1.06621 D10 1.46060 0.00120 0.00000 -0.01270 -0.01293 1.44767 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.57910 -0.00037 0.00000 -0.04884 -0.04861 -0.62771 D13 -1.10190 0.00157 0.00000 0.03614 0.03569 -1.06621 D14 0.57910 0.00037 0.00000 0.04884 0.04861 0.62771 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.70253 0.00064 0.00000 -0.04300 -0.04308 -0.74561 D17 -3.13674 0.00328 0.00000 0.03126 0.03179 -3.10494 D18 0.74566 -0.00256 0.00000 -0.08243 -0.08322 0.66244 D19 2.10054 -0.00089 0.00000 -0.05346 -0.05341 2.04713 D20 -0.33366 0.00175 0.00000 0.02081 0.02146 -0.31220 D21 -2.73445 -0.00409 0.00000 -0.09288 -0.09355 -2.82800 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10190 0.00157 0.00000 0.03614 0.03569 -1.06621 D24 1.46060 0.00120 0.00000 -0.01271 -0.01293 1.44767 D25 -1.46060 -0.00120 0.00000 0.01271 0.01293 -1.44767 D26 0.57910 0.00037 0.00000 0.04885 0.04861 0.62771 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.10190 -0.00157 0.00000 -0.03614 -0.03569 1.06621 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57910 -0.00037 0.00000 -0.04885 -0.04861 -0.62771 D31 0.70253 -0.00064 0.00000 0.04300 0.04308 0.74561 D32 -2.10054 0.00089 0.00000 0.05346 0.05341 -2.04713 D33 -0.74566 0.00256 0.00000 0.08243 0.08322 -0.66244 D34 2.73445 0.00409 0.00000 0.09288 0.09355 2.82800 D35 3.13674 -0.00328 0.00000 -0.03126 -0.03179 3.10494 D36 0.33366 -0.00175 0.00000 -0.02081 -0.02146 0.31220 D37 -0.70253 0.00064 0.00000 -0.04300 -0.04308 -0.74561 D38 -3.13674 0.00328 0.00000 0.03126 0.03179 -3.10494 D39 0.74566 -0.00256 0.00000 -0.08243 -0.08322 0.66244 D40 2.10054 -0.00089 0.00000 -0.05345 -0.05341 2.04713 D41 -0.33366 0.00175 0.00000 0.02081 0.02146 -0.31220 D42 -2.73445 -0.00409 0.00000 -0.09288 -0.09355 -2.82800 Item Value Threshold Converged? Maximum Force 0.007425 0.000450 NO RMS Force 0.002908 0.000300 NO Maximum Displacement 0.089065 0.001800 NO RMS Displacement 0.034177 0.001200 NO Predicted change in Energy=-4.736907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288429 -0.849825 0.252038 2 6 0 1.297523 0.282129 -0.557078 3 6 0 0.616653 1.428385 -0.158845 4 6 0 -0.616653 -1.428385 0.158845 5 6 0 -1.297523 -0.282129 0.557078 6 6 0 -1.288429 0.849825 -0.252038 7 1 0 -1.540713 -0.166051 1.598302 8 1 0 -0.627756 -1.694398 -0.882237 9 1 0 -0.609701 -2.280005 0.817519 10 1 0 0.609701 2.280005 -0.817519 11 1 0 0.627756 1.694398 0.882237 12 1 0 1.540713 0.166051 -1.598302 13 1 0 1.793771 -1.735562 -0.093297 14 1 0 1.339029 -0.717762 1.317279 15 1 0 -1.793771 1.735562 0.093297 16 1 0 -1.339029 0.717762 -1.317279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391428 0.000000 3 C 2.410466 1.391428 0.000000 4 C 1.993177 2.665047 3.127795 0.000000 5 C 2.665047 2.879929 2.665047 1.391428 0.000000 6 C 3.127795 2.665047 1.993177 2.410466 1.391428 7 H 3.206871 3.591951 3.206871 2.125890 1.075529 8 H 2.381522 2.778325 3.438550 1.074588 2.124787 9 H 2.442966 3.477291 4.026088 1.076642 2.128952 10 H 3.376457 2.128952 1.076642 4.026088 3.477291 11 H 2.703093 2.124787 1.074588 3.438550 2.778325 12 H 2.125890 1.075529 2.125890 3.206871 3.591951 13 H 1.076642 2.128952 3.376457 2.442966 3.477291 14 H 1.074588 2.124787 2.703093 2.381522 2.778325 15 H 4.026088 3.477291 2.442966 3.376457 2.128952 16 H 3.438550 2.778325 2.381522 2.703093 2.124787 6 7 8 9 10 6 C 0.000000 7 H 2.125890 0.000000 8 H 2.703093 3.053263 0.000000 9 H 3.376457 2.438280 1.797897 0.000000 10 H 2.442966 4.055079 4.163096 4.995397 0.000000 11 H 2.381522 2.945552 4.021644 4.163096 1.797897 12 H 3.206871 4.452388 2.945552 4.055079 2.438280 13 H 4.026088 4.055079 2.547138 2.627296 4.248683 14 H 3.438550 2.945552 3.108043 2.547138 3.751785 15 H 1.076642 2.438280 3.751785 4.248683 2.627296 16 H 1.074588 3.053263 2.552193 3.751785 2.547138 11 12 13 14 15 11 H 0.000000 12 H 3.053263 0.000000 13 H 3.751785 2.438280 0.000000 14 H 2.552193 3.053263 1.797897 0.000000 15 H 2.547138 4.055079 4.995397 4.163096 0.000000 16 H 3.108043 2.945552 4.163096 4.021644 1.797897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.996589 -1.205233 2 6 0 -0.627556 1.296022 0.000000 3 6 0 0.000000 0.996589 1.205233 4 6 0 0.000000 -0.996589 -1.205233 5 6 0 0.627556 -1.296022 0.000000 6 6 0 0.000000 -0.996589 1.205233 7 1 0 1.692565 -1.446086 0.000000 8 1 0 -1.063524 -1.133093 -1.276096 9 1 0 0.519999 -1.206346 -2.124341 10 1 0 -0.519999 1.206346 2.124341 11 1 0 1.063524 1.133093 1.276096 12 1 0 -1.692565 1.446086 0.000000 13 1 0 -0.519999 1.206346 -2.124341 14 1 0 1.063524 1.133093 -1.276096 15 1 0 0.519999 -1.206346 2.124341 16 1 0 -1.063524 -1.133093 1.276096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6031036 4.0717398 2.4859938 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1869914227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.38D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000797 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.619075689 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 0.003241581 0.000458199 -0.000057066 2 6 -0.000290080 0.000012026 0.000540947 3 6 0.002984843 0.001328882 -0.000214097 4 6 -0.002984843 -0.001328882 0.000214097 5 6 0.000290080 -0.000012026 -0.000540947 6 6 -0.003241581 -0.000458199 0.000057066 7 1 0.001241582 0.000419032 0.000293461 8 1 0.001250254 0.000266133 -0.000138664 9 1 0.000396541 0.000174295 0.000070072 10 1 -0.000396541 -0.000174295 -0.000070072 11 1 -0.001250254 -0.000266133 0.000138664 12 1 -0.001241582 -0.000419032 -0.000293461 13 1 -0.000420104 -0.000094384 -0.000084484 14 1 -0.001209416 -0.000404628 0.000163642 15 1 0.000420104 0.000094384 0.000084484 16 1 0.001209416 0.000404628 -0.000163642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241581 RMS 0.001066804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951242 RMS 0.000379796 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00807 0.01398 0.01726 0.02051 Eigenvalues --- 0.02053 0.02181 0.02301 0.02406 0.02831 Eigenvalues --- 0.03097 0.03710 0.03784 0.05960 0.06442 Eigenvalues --- 0.07410 0.08474 0.09035 0.10911 0.11030 Eigenvalues --- 0.11878 0.12515 0.13170 0.15024 0.15039 Eigenvalues --- 0.15706 0.18158 0.31082 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36090 Eigenvalues --- 0.36135 0.36369 0.36397 0.43328 0.45565 Eigenvalues --- 0.45565 0.484431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D27 D14 D26 D12 1 0.27404 0.27404 0.23284 0.23284 0.23284 D30 D25 D8 D10 D24 1 0.23284 0.23080 0.23080 0.23080 0.23080 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9591 Tangent TS vect // Eig F Eigenval 1 R1 0.03231 -0.00500 0.00000 0.01398 2 R2 -0.65916 0.62331 0.00000 0.00807 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00143 0.00000 0.00255 0.01726 5 R5 -0.03231 0.00500 0.00000 0.02051 6 R6 0.00000 0.00000 0.00000 0.02053 7 R7 0.65916 -0.62331 0.00000 0.02181 8 R8 -0.00172 0.00000 0.00000 0.02301 9 R9 -0.00143 0.00000 -0.00102 0.02406 10 R10 -0.03231 0.00500 0.00083 0.02831 11 R11 -0.00143 0.00000 0.00000 0.03097 12 R12 -0.00172 0.00000 0.00000 0.03710 13 R13 0.03231 -0.00500 0.00000 0.03784 14 R14 0.00000 0.00000 0.00164 0.05960 15 R15 0.00172 0.00000 0.00000 0.06442 16 R16 0.00143 0.00000 -0.00074 0.07410 17 A1 0.07287 -0.07303 0.00000 0.08474 18 A2 -0.00357 -0.02496 0.00000 0.09035 19 A3 -0.01565 -0.00151 0.00045 0.10911 20 A4 -0.01610 0.02541 0.00000 0.11030 21 A5 0.00958 0.01647 0.00000 0.11878 22 A6 -0.01579 0.02010 0.00000 0.12515 23 A7 0.00000 0.00000 0.00005 0.13170 24 A8 0.00860 0.00104 0.00000 0.15024 25 A9 -0.00860 -0.00104 0.00000 0.15039 26 A10 -0.07287 0.07303 0.00000 0.15706 27 A11 0.00357 0.02496 0.00000 0.18158 28 A12 0.01565 0.00151 0.00095 0.31082 29 A13 0.01610 -0.02541 0.00000 0.36030 30 A14 -0.00958 -0.01647 0.00000 0.36030 31 A15 0.01579 -0.02010 0.00000 0.36030 32 A16 -0.07287 0.07303 0.00000 0.36058 33 A17 -0.00958 -0.01647 0.00000 0.36058 34 A18 0.01610 -0.02541 0.00000 0.36058 35 A19 0.01565 0.00151 0.00004 0.36090 36 A20 0.00357 0.02496 -0.00019 0.36135 37 A21 0.01579 -0.02010 0.00000 0.36369 38 A22 0.00000 0.00000 0.00009 0.36397 39 A23 -0.00860 -0.00104 0.00000 0.43328 40 A24 0.00860 0.00104 0.00000 0.45565 41 A25 0.07287 -0.07303 0.00000 0.45565 42 A26 -0.01610 0.02541 -0.00027 0.48443 43 A27 0.00958 0.01647 0.000001000.00000 44 A28 -0.00357 -0.02496 0.000001000.00000 45 A29 -0.01565 -0.00151 0.000001000.00000 46 A30 -0.01579 0.02010 0.000001000.00000 47 D1 0.06088 -0.05519 0.000001000.00000 48 D2 0.06257 -0.05498 0.000001000.00000 49 D3 0.05359 -0.02722 0.000001000.00000 50 D4 0.05528 -0.02702 0.000001000.00000 51 D5 -0.01082 -0.03090 0.000001000.00000 52 D6 -0.00913 -0.03069 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08817 -0.14052 0.000001000.00000 55 D9 0.03897 -0.00178 0.000001000.00000 56 D10 -0.08817 0.14052 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04920 0.13875 0.000001000.00000 59 D13 -0.03897 0.00178 0.000001000.00000 60 D14 0.04920 -0.13875 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06088 -0.05519 0.000001000.00000 63 D17 0.05359 -0.02722 0.000001000.00000 64 D18 -0.01082 -0.03090 0.000001000.00000 65 D19 0.06257 -0.05498 0.000001000.00000 66 D20 0.05528 -0.02702 0.000001000.00000 67 D21 -0.00913 -0.03069 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03897 -0.00178 0.000001000.00000 70 D24 0.08817 -0.14052 0.000001000.00000 71 D25 -0.08817 0.14052 0.000001000.00000 72 D26 -0.04920 0.13875 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03897 0.00178 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04920 -0.13875 0.000001000.00000 77 D31 -0.06088 0.05519 0.000001000.00000 78 D32 -0.06257 0.05498 0.000001000.00000 79 D33 0.01082 0.03090 0.000001000.00000 80 D34 0.00913 0.03069 0.000001000.00000 81 D35 -0.05359 0.02722 0.000001000.00000 82 D36 -0.05528 0.02702 0.000001000.00000 83 D37 -0.06088 0.05519 0.000001000.00000 84 D38 -0.05359 0.02722 0.000001000.00000 85 D39 0.01082 0.03090 0.000001000.00000 86 D40 -0.06257 0.05498 0.000001000.00000 87 D41 -0.05528 0.02702 0.000001000.00000 88 D42 0.00913 0.03069 0.000001000.00000 RFO step: Lambda0=1.398354685D-02 Lambda=-4.89764521D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00952926 RMS(Int)= 0.00018106 Iteration 2 RMS(Cart)= 0.00015593 RMS(Int)= 0.00010089 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010089 ClnCor: largest displacement from symmetrization is 4.49D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62942 -0.00035 0.00000 -0.00611 -0.00614 2.62328 R2 5.91068 0.00095 0.00000 0.02969 0.02972 5.94040 R3 2.03456 -0.00009 0.00000 -0.00159 -0.00159 2.03297 R4 2.03068 0.00006 0.00000 -0.00072 -0.00072 2.02996 R5 2.62942 -0.00035 0.00000 -0.00611 -0.00614 2.62328 R6 2.03246 0.00005 0.00000 0.00100 0.00100 2.03346 R7 5.91068 0.00095 0.00000 0.02968 0.02972 5.94040 R8 2.03456 -0.00009 0.00000 -0.00159 -0.00159 2.03297 R9 2.03068 0.00006 0.00000 -0.00072 -0.00072 2.02996 R10 2.62942 -0.00035 0.00000 -0.00611 -0.00614 2.62328 R11 2.03068 0.00006 0.00000 -0.00072 -0.00072 2.02996 R12 2.03456 -0.00009 0.00000 -0.00159 -0.00159 2.03297 R13 2.62942 -0.00035 0.00000 -0.00611 -0.00614 2.62328 R14 2.03246 0.00005 0.00000 0.00100 0.00100 2.03346 R15 2.03456 -0.00009 0.00000 -0.00159 -0.00159 2.03297 R16 2.03068 0.00006 0.00000 -0.00072 -0.00072 2.02996 A1 1.01173 -0.00017 0.00000 -0.00393 -0.00388 1.00785 A2 2.07109 -0.00004 0.00000 0.00204 0.00192 2.07301 A3 2.06707 0.00035 0.00000 0.01086 0.01070 2.07778 A4 2.46874 -0.00031 0.00000 -0.01687 -0.01691 2.45183 A5 1.70295 -0.00012 0.00000 -0.00531 -0.00536 1.69759 A6 1.97901 0.00018 0.00000 0.00846 0.00810 1.98711 A7 2.09503 0.00078 0.00000 0.00756 0.00750 2.10253 A8 2.06761 -0.00041 0.00000 -0.00482 -0.00480 2.06281 A9 2.06761 -0.00041 0.00000 -0.00482 -0.00480 2.06281 A10 1.01173 -0.00017 0.00000 -0.00393 -0.00388 1.00785 A11 2.07109 -0.00004 0.00000 0.00204 0.00192 2.07301 A12 2.06707 0.00035 0.00000 0.01086 0.01070 2.07778 A13 2.46874 -0.00031 0.00000 -0.01687 -0.01691 2.45183 A14 1.70295 -0.00012 0.00000 -0.00531 -0.00536 1.69759 A15 1.97901 0.00018 0.00000 0.00845 0.00810 1.98711 A16 1.01173 -0.00017 0.00000 -0.00393 -0.00388 1.00785 A17 1.70295 -0.00012 0.00000 -0.00531 -0.00536 1.69759 A18 2.46874 -0.00031 0.00000 -0.01687 -0.01691 2.45183 A19 2.06707 0.00035 0.00000 0.01086 0.01070 2.07778 A20 2.07109 -0.00004 0.00000 0.00204 0.00192 2.07301 A21 1.97901 0.00018 0.00000 0.00845 0.00810 1.98711 A22 2.09503 0.00078 0.00000 0.00756 0.00750 2.10253 A23 2.06761 -0.00041 0.00000 -0.00482 -0.00480 2.06281 A24 2.06761 -0.00041 0.00000 -0.00482 -0.00480 2.06281 A25 1.01173 -0.00017 0.00000 -0.00393 -0.00388 1.00785 A26 2.46874 -0.00031 0.00000 -0.01687 -0.01691 2.45183 A27 1.70295 -0.00012 0.00000 -0.00531 -0.00536 1.69759 A28 2.07109 -0.00004 0.00000 0.00204 0.00192 2.07301 A29 2.06707 0.00035 0.00000 0.01086 0.01070 2.07778 A30 1.97901 0.00018 0.00000 0.00846 0.00810 1.98711 D1 0.74561 0.00013 0.00000 0.01762 0.01759 0.76321 D2 -2.04713 0.00033 0.00000 0.02527 0.02525 -2.02187 D3 3.10494 -0.00025 0.00000 -0.00369 -0.00378 3.10116 D4 0.31220 -0.00004 0.00000 0.00396 0.00388 0.31608 D5 -0.66244 0.00065 0.00000 0.03519 0.03528 -0.62716 D6 2.82800 0.00086 0.00000 0.04284 0.04294 2.87095 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.44767 -0.00012 0.00000 0.00676 0.00673 -1.44093 D9 1.06621 -0.00053 0.00000 -0.01715 -0.01710 1.04912 D10 1.44767 0.00012 0.00000 -0.00676 -0.00673 1.44093 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.62771 -0.00041 0.00000 -0.02391 -0.02383 -0.65154 D13 -1.06621 0.00053 0.00000 0.01715 0.01710 -1.04912 D14 0.62771 0.00041 0.00000 0.02391 0.02383 0.65154 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.74561 -0.00013 0.00000 -0.01762 -0.01759 -0.76321 D17 -3.10494 0.00025 0.00000 0.00369 0.00378 -3.10116 D18 0.66244 -0.00065 0.00000 -0.03519 -0.03528 0.62716 D19 2.04713 -0.00033 0.00000 -0.02527 -0.02525 2.02187 D20 -0.31220 0.00004 0.00000 -0.00396 -0.00388 -0.31608 D21 -2.82800 -0.00086 0.00000 -0.04284 -0.04294 -2.87095 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06621 0.00053 0.00000 0.01715 0.01710 -1.04912 D24 1.44767 0.00012 0.00000 -0.00676 -0.00673 1.44093 D25 -1.44767 -0.00012 0.00000 0.00676 0.00673 -1.44093 D26 0.62771 0.00041 0.00000 0.02391 0.02383 0.65154 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.06621 -0.00053 0.00000 -0.01715 -0.01710 1.04912 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62771 -0.00041 0.00000 -0.02391 -0.02383 -0.65154 D31 0.74561 0.00013 0.00000 0.01762 0.01759 0.76321 D32 -2.04713 0.00033 0.00000 0.02527 0.02525 -2.02187 D33 -0.66244 0.00065 0.00000 0.03519 0.03528 -0.62716 D34 2.82800 0.00086 0.00000 0.04284 0.04294 2.87095 D35 3.10494 -0.00025 0.00000 -0.00369 -0.00378 3.10116 D36 0.31220 -0.00004 0.00000 0.00396 0.00388 0.31608 D37 -0.74561 -0.00013 0.00000 -0.01762 -0.01759 -0.76321 D38 -3.10494 0.00025 0.00000 0.00369 0.00378 -3.10116 D39 0.66244 -0.00065 0.00000 -0.03519 -0.03528 0.62716 D40 2.04713 -0.00033 0.00000 -0.02527 -0.02525 2.02187 D41 -0.31220 0.00004 0.00000 -0.00396 -0.00388 -0.31608 D42 -2.82800 -0.00086 0.00000 -0.04284 -0.04294 -2.87095 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.042594 0.001800 NO RMS Displacement 0.009512 0.001200 NO Predicted change in Energy=-2.491482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300006 -0.845400 0.256354 2 6 0 1.297545 0.283022 -0.552165 3 6 0 0.628353 1.432393 -0.154454 4 6 0 -0.628353 -1.432393 0.154454 5 6 0 -1.297545 -0.283022 0.552165 6 6 0 -1.300006 0.845400 -0.256354 7 1 0 -1.518173 -0.159443 1.598088 8 1 0 -0.620098 -1.697318 -0.886540 9 1 0 -0.612328 -2.278400 0.818805 10 1 0 0.612328 2.278400 -0.818805 11 1 0 0.620098 1.697318 0.886540 12 1 0 1.518173 0.159443 -1.598088 13 1 0 1.795267 -1.733330 -0.095275 14 1 0 1.333690 -0.722705 1.323000 15 1 0 -1.795267 1.733330 0.095275 16 1 0 -1.333690 0.722705 -1.323000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388181 0.000000 3 C 2.410025 1.388181 0.000000 4 C 2.018294 2.674144 3.143522 0.000000 5 C 2.674144 2.876534 2.674144 1.388181 0.000000 6 C 3.143522 2.674144 2.018294 2.410025 1.388181 7 H 3.195766 3.570383 3.195766 2.120439 1.076060 8 H 2.391395 2.776853 3.448140 1.074208 2.128154 9 H 2.454966 3.476788 4.031936 1.075800 2.126535 10 H 3.374462 2.126535 1.075800 4.031936 3.476788 11 H 2.706441 2.128154 1.074208 3.448140 2.776853 12 H 2.120439 1.076060 2.120439 3.195766 3.570383 13 H 1.075800 2.126535 3.374462 2.454966 3.476788 14 H 1.074208 2.128154 2.706441 2.391395 2.776853 15 H 4.031936 3.476788 2.454966 3.374462 2.126535 16 H 3.448140 2.776853 2.391395 2.706441 2.128154 6 7 8 9 10 6 C 0.000000 7 H 2.120439 0.000000 8 H 2.706441 3.056955 0.000000 9 H 3.374462 2.432656 1.801643 0.000000 10 H 2.454966 4.040233 4.162907 4.994594 0.000000 11 H 2.391395 2.919943 4.025599 4.162907 1.801643 12 H 3.195766 4.420026 2.919943 4.040233 2.432656 13 H 4.031936 4.040233 2.541925 2.632329 4.244622 14 H 3.448140 2.919943 3.106320 2.541925 3.756904 15 H 1.075800 2.432656 3.756904 4.244622 2.632329 16 H 1.074208 3.056955 2.560512 3.756904 2.541925 11 12 13 14 15 11 H 0.000000 12 H 3.056955 0.000000 13 H 3.756904 2.432656 0.000000 14 H 2.560512 3.056955 1.801643 0.000000 15 H 2.541925 4.040233 4.994594 4.162907 0.000000 16 H 3.106320 2.919943 4.162907 4.025599 1.801643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009147 -1.205013 2 6 0 -0.627500 1.294162 0.000000 3 6 0 0.000000 1.009147 1.205013 4 6 0 0.000000 -1.009147 -1.205013 5 6 0 0.627500 -1.294162 0.000000 6 6 0 0.000000 -1.009147 1.205013 7 1 0 1.696616 -1.416211 0.000000 8 1 0 -1.064634 -1.130867 -1.280256 9 1 0 0.526330 -1.206344 -2.122311 10 1 0 -0.526330 1.206344 2.122311 11 1 0 1.064634 1.130867 1.280256 12 1 0 -1.696616 1.416211 0.000000 13 1 0 -0.526330 1.206344 -2.122311 14 1 0 1.064634 1.130867 -1.280256 15 1 0 0.526330 -1.206344 2.122311 16 1 0 -1.064634 -1.130867 1.280256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974885 4.0403925 2.4763209 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9213000846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.35D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000942 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.619305827 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 0.000444318 -0.001146447 -0.000081434 2 6 0.000246816 0.000034202 -0.000213896 3 6 -0.000220913 0.001109566 -0.000488315 4 6 0.000220913 -0.001109566 0.000488315 5 6 -0.000246816 -0.000034202 0.000213896 6 6 -0.000444318 0.001146447 0.000081434 7 1 -0.000042853 -0.000045605 -0.000182799 8 1 -0.000089241 0.000151228 -0.000011425 9 1 0.000173568 -0.000423376 -0.000149576 10 1 -0.000173568 0.000423376 0.000149576 11 1 0.000089241 -0.000151228 0.000011425 12 1 0.000042853 0.000045605 0.000182799 13 1 0.000062217 -0.000376247 0.000293791 14 1 -0.000005374 0.000169642 -0.000046446 15 1 -0.000062217 0.000376247 -0.000293791 16 1 0.000005374 -0.000169642 0.000046446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146447 RMS 0.000393032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000902448 RMS 0.000262330 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00821 0.01420 0.01749 0.02117 Eigenvalues --- 0.02120 0.02188 0.02283 0.02326 0.03068 Eigenvalues --- 0.03148 0.03692 0.03757 0.05509 0.06391 Eigenvalues --- 0.07354 0.08532 0.09046 0.09612 0.11068 Eigenvalues --- 0.11915 0.12548 0.13499 0.15002 0.15017 Eigenvalues --- 0.15488 0.18120 0.31266 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36090 Eigenvalues --- 0.36131 0.36369 0.36372 0.43342 0.45565 Eigenvalues --- 0.45565 0.490881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D11 D26 D14 D30 1 0.26956 0.26956 0.23184 0.23184 0.23184 D12 D25 D8 D24 D10 1 0.23184 0.22978 0.22978 0.22978 0.22978 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9681 Tangent TS vect // Eig F Eigenval 1 R1 0.03260 -0.00513 0.00000 0.01420 2 R2 -0.65885 0.63117 0.00000 0.00821 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 0.00004 0.01749 5 R5 -0.03260 0.00513 0.00000 0.02117 6 R6 0.00000 0.00000 0.00000 0.02120 7 R7 0.65885 -0.63117 0.00000 0.02188 8 R8 -0.00172 0.00000 -0.00019 0.02283 9 R9 -0.00143 0.00000 0.00000 0.02326 10 R10 -0.03260 0.00513 0.00000 0.03068 11 R11 -0.00143 0.00000 -0.00010 0.03148 12 R12 -0.00172 0.00000 0.00000 0.03692 13 R13 0.03260 -0.00513 0.00000 0.03757 14 R14 0.00000 0.00000 0.00013 0.05509 15 R15 0.00172 0.00000 0.00000 0.06391 16 R16 0.00143 0.00000 0.00030 0.07354 17 A1 0.07336 -0.07440 0.00000 0.08532 18 A2 -0.00248 -0.02189 0.00000 0.09046 19 A3 -0.01452 0.00015 0.00132 0.09612 20 A4 -0.01692 0.02464 0.00000 0.11068 21 A5 0.00888 0.01578 0.00000 0.11915 22 A6 -0.01564 0.02014 0.00000 0.12548 23 A7 0.00000 0.00000 -0.00037 0.13499 24 A8 0.00854 0.00105 0.00000 0.15002 25 A9 -0.00854 -0.00105 0.00000 0.15017 26 A10 -0.07336 0.07440 0.00000 0.15488 27 A11 0.00248 0.02189 0.00000 0.18120 28 A12 0.01452 -0.00015 -0.00041 0.31266 29 A13 0.01692 -0.02464 0.00000 0.36030 30 A14 -0.00888 -0.01578 0.00000 0.36030 31 A15 0.01564 -0.02014 0.00000 0.36030 32 A16 -0.07336 0.07440 0.00000 0.36058 33 A17 -0.00888 -0.01578 0.00000 0.36058 34 A18 0.01692 -0.02464 0.00000 0.36058 35 A19 0.01452 -0.00015 0.00026 0.36090 36 A20 0.00248 0.02189 0.00039 0.36131 37 A21 0.01564 -0.02014 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00032 0.36372 39 A23 -0.00854 -0.00105 0.00000 0.43342 40 A24 0.00854 0.00105 0.00000 0.45565 41 A25 0.07336 -0.07440 0.00000 0.45565 42 A26 -0.01692 0.02464 0.00188 0.49088 43 A27 0.00888 0.01578 0.000001000.00000 44 A28 -0.00248 -0.02189 0.000001000.00000 45 A29 -0.01452 0.00015 0.000001000.00000 46 A30 -0.01564 0.02014 0.000001000.00000 47 D1 0.06181 -0.05673 0.000001000.00000 48 D2 0.06351 -0.05652 0.000001000.00000 49 D3 0.05382 -0.03123 0.000001000.00000 50 D4 0.05552 -0.03103 0.000001000.00000 51 D5 -0.01096 -0.02758 0.000001000.00000 52 D6 -0.00925 -0.02737 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08766 -0.13255 0.000001000.00000 55 D9 0.03909 -0.00589 0.000001000.00000 56 D10 -0.08766 0.13255 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04857 0.12666 0.000001000.00000 59 D13 -0.03909 0.00589 0.000001000.00000 60 D14 0.04857 -0.12666 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06181 -0.05673 0.000001000.00000 63 D17 0.05382 -0.03123 0.000001000.00000 64 D18 -0.01096 -0.02758 0.000001000.00000 65 D19 0.06351 -0.05652 0.000001000.00000 66 D20 0.05552 -0.03103 0.000001000.00000 67 D21 -0.00925 -0.02737 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03909 -0.00589 0.000001000.00000 70 D24 0.08766 -0.13255 0.000001000.00000 71 D25 -0.08766 0.13255 0.000001000.00000 72 D26 -0.04857 0.12666 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03909 0.00589 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04857 -0.12666 0.000001000.00000 77 D31 -0.06181 0.05673 0.000001000.00000 78 D32 -0.06351 0.05652 0.000001000.00000 79 D33 0.01096 0.02758 0.000001000.00000 80 D34 0.00925 0.02737 0.000001000.00000 81 D35 -0.05382 0.03123 0.000001000.00000 82 D36 -0.05552 0.03103 0.000001000.00000 83 D37 -0.06181 0.05673 0.000001000.00000 84 D38 -0.05382 0.03123 0.000001000.00000 85 D39 0.01096 0.02758 0.000001000.00000 86 D40 -0.06351 0.05652 0.000001000.00000 87 D41 -0.05552 0.03103 0.000001000.00000 88 D42 0.00925 0.02737 0.000001000.00000 RFO step: Lambda0=1.420002591D-02 Lambda=-3.12643597D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179516 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 ClnCor: largest displacement from symmetrization is 8.56D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62328 0.00090 0.00000 0.00235 0.00235 2.62563 R2 5.94040 0.00050 0.00000 0.00692 0.00692 5.94732 R3 2.03297 0.00024 0.00000 0.00057 0.00057 2.03354 R4 2.02996 -0.00003 0.00000 -0.00005 -0.00005 2.02991 R5 2.62328 0.00090 0.00000 0.00235 0.00235 2.62563 R6 2.03346 -0.00017 0.00000 -0.00039 -0.00039 2.03306 R7 5.94040 0.00050 0.00000 0.00692 0.00692 5.94732 R8 2.03297 0.00024 0.00000 0.00057 0.00057 2.03354 R9 2.02996 -0.00003 0.00000 -0.00005 -0.00005 2.02991 R10 2.62328 0.00090 0.00000 0.00235 0.00235 2.62563 R11 2.02996 -0.00003 0.00000 -0.00005 -0.00005 2.02991 R12 2.03297 0.00024 0.00000 0.00057 0.00057 2.03354 R13 2.62328 0.00090 0.00000 0.00235 0.00235 2.62563 R14 2.03346 -0.00017 0.00000 -0.00039 -0.00039 2.03306 R15 2.03297 0.00024 0.00000 0.00057 0.00057 2.03354 R16 2.02996 -0.00003 0.00000 -0.00005 -0.00005 2.02991 A1 1.00785 -0.00032 0.00000 -0.00088 -0.00088 1.00697 A2 2.07301 0.00040 0.00000 0.00326 0.00326 2.07628 A3 2.07778 -0.00025 0.00000 -0.00238 -0.00238 2.07540 A4 2.45183 0.00024 0.00000 0.00083 0.00083 2.45266 A5 1.69759 -0.00010 0.00000 -0.00096 -0.00096 1.69663 A6 1.98711 -0.00010 0.00000 -0.00056 -0.00056 1.98655 A7 2.10253 0.00004 0.00000 0.00196 0.00196 2.10449 A8 2.06281 -0.00002 0.00000 -0.00076 -0.00077 2.06204 A9 2.06281 -0.00002 0.00000 -0.00076 -0.00077 2.06204 A10 1.00785 -0.00032 0.00000 -0.00088 -0.00088 1.00697 A11 2.07301 0.00040 0.00000 0.00326 0.00326 2.07628 A12 2.07778 -0.00025 0.00000 -0.00238 -0.00238 2.07540 A13 2.45183 0.00024 0.00000 0.00083 0.00083 2.45266 A14 1.69759 -0.00010 0.00000 -0.00096 -0.00096 1.69663 A15 1.98711 -0.00010 0.00000 -0.00056 -0.00056 1.98655 A16 1.00785 -0.00032 0.00000 -0.00088 -0.00088 1.00697 A17 1.69759 -0.00010 0.00000 -0.00096 -0.00096 1.69663 A18 2.45183 0.00024 0.00000 0.00083 0.00083 2.45266 A19 2.07778 -0.00025 0.00000 -0.00238 -0.00238 2.07540 A20 2.07301 0.00040 0.00000 0.00326 0.00326 2.07628 A21 1.98711 -0.00010 0.00000 -0.00056 -0.00056 1.98655 A22 2.10253 0.00004 0.00000 0.00196 0.00196 2.10449 A23 2.06281 -0.00002 0.00000 -0.00076 -0.00077 2.06204 A24 2.06281 -0.00002 0.00000 -0.00076 -0.00077 2.06204 A25 1.00785 -0.00032 0.00000 -0.00088 -0.00088 1.00697 A26 2.45183 0.00024 0.00000 0.00083 0.00083 2.45266 A27 1.69759 -0.00010 0.00000 -0.00096 -0.00096 1.69663 A28 2.07301 0.00040 0.00000 0.00326 0.00326 2.07628 A29 2.07778 -0.00025 0.00000 -0.00238 -0.00238 2.07540 A30 1.98711 -0.00010 0.00000 -0.00056 -0.00056 1.98655 D1 0.76321 -0.00014 0.00000 -0.00003 -0.00003 0.76318 D2 -2.02187 -0.00011 0.00000 -0.00122 -0.00122 -2.02309 D3 3.10116 -0.00004 0.00000 -0.00031 -0.00031 3.10085 D4 0.31608 -0.00001 0.00000 -0.00150 -0.00150 0.31458 D5 -0.62716 0.00002 0.00000 0.00011 0.00011 -0.62705 D6 2.87095 0.00005 0.00000 -0.00108 -0.00108 2.86987 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.44093 0.00018 0.00000 0.00397 0.00397 -1.43697 D9 1.04912 0.00017 0.00000 0.00204 0.00204 1.05116 D10 1.44093 -0.00018 0.00000 -0.00397 -0.00397 1.43697 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.65154 -0.00001 0.00000 -0.00192 -0.00192 -0.65347 D13 -1.04912 -0.00017 0.00000 -0.00204 -0.00204 -1.05116 D14 0.65154 0.00001 0.00000 0.00192 0.00192 0.65347 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.76321 0.00014 0.00000 0.00003 0.00003 -0.76318 D17 -3.10116 0.00004 0.00000 0.00031 0.00031 -3.10085 D18 0.62716 -0.00002 0.00000 -0.00011 -0.00011 0.62705 D19 2.02187 0.00011 0.00000 0.00122 0.00122 2.02309 D20 -0.31608 0.00001 0.00000 0.00150 0.00150 -0.31458 D21 -2.87095 -0.00005 0.00000 0.00108 0.00108 -2.86987 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04912 -0.00017 0.00000 -0.00204 -0.00204 -1.05116 D24 1.44093 -0.00018 0.00000 -0.00397 -0.00397 1.43697 D25 -1.44093 0.00018 0.00000 0.00397 0.00397 -1.43697 D26 0.65154 0.00001 0.00000 0.00192 0.00192 0.65347 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04912 0.00017 0.00000 0.00204 0.00204 1.05116 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65154 -0.00001 0.00000 -0.00192 -0.00192 -0.65347 D31 0.76321 -0.00014 0.00000 -0.00003 -0.00003 0.76318 D32 -2.02187 -0.00011 0.00000 -0.00122 -0.00122 -2.02309 D33 -0.62716 0.00002 0.00000 0.00011 0.00011 -0.62705 D34 2.87095 0.00005 0.00000 -0.00108 -0.00108 2.86987 D35 3.10116 -0.00004 0.00000 -0.00031 -0.00031 3.10085 D36 0.31608 -0.00001 0.00000 -0.00150 -0.00150 0.31458 D37 -0.76321 0.00014 0.00000 0.00003 0.00003 -0.76318 D38 -3.10116 0.00004 0.00000 0.00031 0.00031 -3.10085 D39 0.62716 -0.00002 0.00000 -0.00011 -0.00011 0.62705 D40 2.02187 0.00011 0.00000 0.00122 0.00122 2.02309 D41 -0.31608 0.00001 0.00000 0.00150 0.00150 -0.31458 D42 -2.87095 -0.00005 0.00000 0.00108 0.00108 -2.86987 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.006024 0.001800 NO RMS Displacement 0.001795 0.001200 NO Predicted change in Energy=-1.563542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301262 -0.846912 0.256218 2 6 0 1.297978 0.283155 -0.552135 3 6 0 0.628630 1.434201 -0.155189 4 6 0 -0.628630 -1.434201 0.155189 5 6 0 -1.297978 -0.283155 0.552135 6 6 0 -1.301262 0.846912 -0.256218 7 1 0 -1.519365 -0.159861 1.597718 8 1 0 -0.621582 -1.697876 -0.886103 9 1 0 -0.610992 -2.281588 0.818225 10 1 0 0.610992 2.281588 -0.818225 11 1 0 0.621582 1.697876 0.886103 12 1 0 1.519365 0.159861 -1.597718 13 1 0 1.795763 -1.736354 -0.093574 14 1 0 1.335279 -0.722504 1.322627 15 1 0 -1.795763 1.736354 0.093574 16 1 0 -1.335279 0.722504 -1.322627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389424 0.000000 3 C 2.413538 1.389424 0.000000 4 C 2.019801 2.676087 3.147184 0.000000 5 C 2.676087 2.877345 2.676087 1.389424 0.000000 6 C 3.147184 2.676087 2.019801 2.413538 1.389424 7 H 3.198061 3.571492 3.198061 2.120905 1.075851 8 H 2.392982 2.778620 3.450676 1.074180 2.127786 9 H 2.455781 3.478500 4.036246 1.076101 2.129903 10 H 3.379114 2.129903 1.076101 4.036246 3.478500 11 H 2.708259 2.127786 1.074180 3.450676 2.778620 12 H 2.120905 1.075851 2.120905 3.198061 3.571492 13 H 1.076101 2.129903 3.379114 2.455781 3.478500 14 H 1.074180 2.127786 2.708259 2.392982 2.778620 15 H 4.036246 3.478500 2.455781 3.379114 2.129903 16 H 3.450676 2.778620 2.392982 2.708259 2.127786 6 7 8 9 10 6 C 0.000000 7 H 2.120905 0.000000 8 H 2.708259 3.056283 0.000000 9 H 3.379114 2.436078 1.801545 0.000000 10 H 2.455781 4.041766 4.166530 4.999378 0.000000 11 H 2.392982 2.922539 4.027070 4.166530 1.801545 12 H 3.198061 4.421188 2.922539 4.041766 2.436078 13 H 4.036246 4.041766 2.544236 2.630804 4.251195 14 H 3.450676 2.922539 3.107916 2.544236 3.759309 15 H 1.076101 2.436078 3.759309 4.251195 2.630804 16 H 1.074180 3.056283 2.560889 3.759309 2.544236 11 12 13 14 15 11 H 0.000000 12 H 3.056283 0.000000 13 H 3.759309 2.436078 0.000000 14 H 2.560889 3.056283 1.801545 0.000000 15 H 2.544236 4.041766 4.999378 4.166530 0.000000 16 H 3.107916 2.922539 4.166530 4.027070 1.801545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009901 -1.206769 2 6 0 -0.626877 1.294915 0.000000 3 6 0 0.000000 1.009901 1.206769 4 6 0 0.000000 -1.009901 -1.206769 5 6 0 0.626877 -1.294915 0.000000 6 6 0 0.000000 -1.009901 1.206769 7 1 0 1.695630 -1.418297 0.000000 8 1 0 -1.064681 -1.131918 -1.280445 9 1 0 0.524580 -1.206274 -2.125597 10 1 0 -0.524580 1.206274 2.125597 11 1 0 1.064681 1.131918 1.280445 12 1 0 -1.695630 1.418297 0.000000 13 1 0 -0.524580 1.206274 -2.125597 14 1 0 1.064681 1.131918 -1.280445 15 1 0 0.524580 -1.206274 2.125597 16 1 0 -1.064681 -1.131918 1.280445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871770 4.0369027 2.4716683 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7549626067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000193 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619320137 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.000015698 0.000100432 -0.000287056 2 6 0.000096035 0.000018149 -0.000056382 3 6 0.000093440 -0.000163218 -0.000239506 4 6 -0.000093440 0.000163218 0.000239506 5 6 -0.000096035 -0.000018149 0.000056382 6 6 -0.000015698 -0.000100432 0.000287056 7 1 0.000001552 0.000004334 0.000021495 8 1 0.000082148 0.000057165 -0.000066677 9 1 -0.000065481 0.000015649 -0.000090366 10 1 0.000065481 -0.000015649 0.000090366 11 1 -0.000082148 -0.000057165 0.000066677 12 1 -0.000001552 -0.000004334 -0.000021495 13 1 0.000038480 0.000075921 0.000073851 14 1 -0.000105837 0.000023172 0.000052188 15 1 -0.000038480 -0.000075921 -0.000073851 16 1 0.000105837 -0.000023172 -0.000052188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287056 RMS 0.000102674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180074 RMS 0.000078366 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00821 0.01419 0.01499 0.01880 Eigenvalues --- 0.02119 0.02121 0.02187 0.02326 0.03065 Eigenvalues --- 0.03089 0.03693 0.03754 0.04858 0.06379 Eigenvalues --- 0.07678 0.08507 0.09018 0.09416 0.11080 Eigenvalues --- 0.11926 0.12558 0.14008 0.15012 0.15026 Eigenvalues --- 0.15477 0.18128 0.31027 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36090 Eigenvalues --- 0.36243 0.36369 0.36444 0.43352 0.45565 Eigenvalues --- 0.45565 0.504671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D11 D30 D12 D26 1 0.26961 0.26961 0.23188 0.23188 0.23188 D14 D24 D10 D25 D8 1 0.23188 0.22981 0.22981 0.22981 0.22981 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9685 Tangent TS vect // Eig F Eigenval 1 R1 0.03259 -0.00511 0.00000 0.01419 2 R2 -0.65890 0.63157 0.00000 0.00821 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 -0.00012 0.01499 5 R5 -0.03259 0.00511 -0.00006 0.01880 6 R6 0.00000 0.00000 0.00000 0.02119 7 R7 0.65890 -0.63157 0.00000 0.02121 8 R8 -0.00172 0.00000 0.00000 0.02187 9 R9 -0.00143 0.00000 0.00000 0.02326 10 R10 -0.03259 0.00511 0.00000 0.03065 11 R11 -0.00143 0.00000 0.00008 0.03089 12 R12 -0.00172 0.00000 0.00000 0.03693 13 R13 0.03259 -0.00511 0.00000 0.03754 14 R14 0.00000 0.00000 0.00030 0.04858 15 R15 0.00172 0.00000 0.00000 0.06379 16 R16 0.00143 0.00000 0.00014 0.07678 17 A1 0.07328 -0.07435 0.00000 0.08507 18 A2 -0.00238 -0.02173 0.00000 0.09018 19 A3 -0.01451 0.00023 -0.00008 0.09416 20 A4 -0.01697 0.02456 0.00000 0.11080 21 A5 0.00893 0.01572 0.00000 0.11926 22 A6 -0.01568 0.02013 0.00000 0.12558 23 A7 0.00000 0.00000 -0.00032 0.14008 24 A8 0.00849 0.00104 0.00000 0.15012 25 A9 -0.00849 -0.00104 0.00000 0.15026 26 A10 -0.07328 0.07435 0.00000 0.15477 27 A11 0.00238 0.02173 0.00000 0.18128 28 A12 0.01451 -0.00023 -0.00018 0.31027 29 A13 0.01697 -0.02456 0.00000 0.36030 30 A14 -0.00893 -0.01572 0.00000 0.36030 31 A15 0.01568 -0.02013 0.00000 0.36030 32 A16 -0.07328 0.07435 0.00000 0.36058 33 A17 -0.00893 -0.01572 0.00000 0.36058 34 A18 0.01697 -0.02456 0.00000 0.36058 35 A19 0.01451 -0.00023 0.00002 0.36090 36 A20 0.00238 0.02173 -0.00012 0.36243 37 A21 0.01568 -0.02013 0.00000 0.36369 38 A22 0.00000 0.00000 0.00013 0.36444 39 A23 -0.00849 -0.00104 0.00000 0.43352 40 A24 0.00849 0.00104 0.00000 0.45565 41 A25 0.07328 -0.07435 0.00000 0.45565 42 A26 -0.01697 0.02456 -0.00049 0.50467 43 A27 0.00893 0.01572 0.000001000.00000 44 A28 -0.00238 -0.02173 0.000001000.00000 45 A29 -0.01451 0.00023 0.000001000.00000 46 A30 -0.01568 0.02013 0.000001000.00000 47 D1 0.06165 -0.05661 0.000001000.00000 48 D2 0.06334 -0.05640 0.000001000.00000 49 D3 0.05389 -0.03164 0.000001000.00000 50 D4 0.05557 -0.03143 0.000001000.00000 51 D5 -0.01091 -0.02755 0.000001000.00000 52 D6 -0.00923 -0.02734 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08769 -0.13212 0.000001000.00000 55 D9 0.03914 -0.00602 0.000001000.00000 56 D10 -0.08769 0.13212 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04855 0.12610 0.000001000.00000 59 D13 -0.03914 0.00602 0.000001000.00000 60 D14 0.04855 -0.12610 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06165 -0.05661 0.000001000.00000 63 D17 0.05389 -0.03164 0.000001000.00000 64 D18 -0.01091 -0.02755 0.000001000.00000 65 D19 0.06334 -0.05640 0.000001000.00000 66 D20 0.05557 -0.03143 0.000001000.00000 67 D21 -0.00923 -0.02734 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03914 -0.00602 0.000001000.00000 70 D24 0.08769 -0.13212 0.000001000.00000 71 D25 -0.08769 0.13212 0.000001000.00000 72 D26 -0.04855 0.12610 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03914 0.00602 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04855 -0.12610 0.000001000.00000 77 D31 -0.06165 0.05661 0.000001000.00000 78 D32 -0.06334 0.05640 0.000001000.00000 79 D33 0.01091 0.02755 0.000001000.00000 80 D34 0.00923 0.02734 0.000001000.00000 81 D35 -0.05389 0.03164 0.000001000.00000 82 D36 -0.05557 0.03143 0.000001000.00000 83 D37 -0.06165 0.05661 0.000001000.00000 84 D38 -0.05389 0.03164 0.000001000.00000 85 D39 0.01091 0.02755 0.000001000.00000 86 D40 -0.06334 0.05640 0.000001000.00000 87 D41 -0.05557 0.03143 0.000001000.00000 88 D42 0.00923 0.02734 0.000001000.00000 RFO step: Lambda0=1.419179178D-02 Lambda=-4.91959980D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140419 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 3.51D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62563 -0.00016 0.00000 -0.00045 -0.00045 2.62518 R2 5.94732 0.00002 0.00000 0.00112 0.00112 5.94844 R3 2.03354 -0.00007 0.00000 -0.00020 -0.00020 2.03333 R4 2.02991 0.00005 0.00000 0.00014 0.00014 2.03005 R5 2.62563 -0.00016 0.00000 -0.00045 -0.00045 2.62518 R6 2.03306 0.00002 0.00000 0.00001 0.00001 2.03307 R7 5.94732 0.00002 0.00000 0.00113 0.00112 5.94844 R8 2.03354 -0.00007 0.00000 -0.00020 -0.00020 2.03333 R9 2.02991 0.00005 0.00000 0.00014 0.00014 2.03005 R10 2.62563 -0.00016 0.00000 -0.00045 -0.00045 2.62518 R11 2.02991 0.00005 0.00000 0.00014 0.00014 2.03005 R12 2.03354 -0.00007 0.00000 -0.00020 -0.00020 2.03333 R13 2.62563 -0.00016 0.00000 -0.00045 -0.00045 2.62518 R14 2.03306 0.00002 0.00000 0.00001 0.00001 2.03307 R15 2.03354 -0.00007 0.00000 -0.00020 -0.00020 2.03333 R16 2.02991 0.00005 0.00000 0.00014 0.00014 2.03005 A1 1.00697 0.00018 0.00000 0.00099 0.00098 1.00796 A2 2.07628 -0.00009 0.00000 0.00060 0.00059 2.07687 A3 2.07540 -0.00001 0.00000 0.00030 0.00030 2.07570 A4 2.45266 0.00007 0.00000 0.00164 0.00164 2.45430 A5 1.69663 -0.00014 0.00000 -0.00206 -0.00206 1.69457 A6 1.98655 0.00005 0.00000 -0.00055 -0.00055 1.98600 A7 2.10449 -0.00009 0.00000 -0.00041 -0.00041 2.10409 A8 2.06204 0.00005 0.00000 0.00044 0.00044 2.06248 A9 2.06204 0.00005 0.00000 0.00044 0.00044 2.06248 A10 1.00697 0.00018 0.00000 0.00098 0.00098 1.00796 A11 2.07628 -0.00009 0.00000 0.00060 0.00059 2.07687 A12 2.07540 -0.00001 0.00000 0.00030 0.00030 2.07570 A13 2.45266 0.00007 0.00000 0.00164 0.00164 2.45430 A14 1.69663 -0.00014 0.00000 -0.00206 -0.00206 1.69457 A15 1.98655 0.00005 0.00000 -0.00055 -0.00055 1.98600 A16 1.00697 0.00018 0.00000 0.00098 0.00098 1.00796 A17 1.69663 -0.00014 0.00000 -0.00206 -0.00206 1.69457 A18 2.45266 0.00007 0.00000 0.00164 0.00164 2.45430 A19 2.07540 -0.00001 0.00000 0.00030 0.00030 2.07570 A20 2.07628 -0.00009 0.00000 0.00060 0.00059 2.07687 A21 1.98655 0.00005 0.00000 -0.00055 -0.00055 1.98600 A22 2.10449 -0.00009 0.00000 -0.00041 -0.00041 2.10409 A23 2.06204 0.00005 0.00000 0.00044 0.00044 2.06248 A24 2.06204 0.00005 0.00000 0.00044 0.00044 2.06248 A25 1.00697 0.00018 0.00000 0.00099 0.00098 1.00796 A26 2.45266 0.00007 0.00000 0.00164 0.00164 2.45430 A27 1.69663 -0.00014 0.00000 -0.00206 -0.00206 1.69457 A28 2.07628 -0.00009 0.00000 0.00060 0.00059 2.07687 A29 2.07540 -0.00001 0.00000 0.00030 0.00030 2.07570 A30 1.98655 0.00005 0.00000 -0.00055 -0.00055 1.98600 D1 0.76318 -0.00005 0.00000 -0.00040 -0.00040 0.76278 D2 -2.02309 -0.00006 0.00000 -0.00199 -0.00199 -2.02508 D3 3.10085 0.00008 0.00000 0.00151 0.00152 3.10236 D4 0.31458 0.00008 0.00000 -0.00008 -0.00007 0.31451 D5 -0.62705 0.00001 0.00000 0.00197 0.00197 -0.62508 D6 2.86987 0.00000 0.00000 0.00038 0.00038 2.87025 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.43697 0.00003 0.00000 0.00132 0.00132 -1.43564 D9 1.05116 -0.00004 0.00000 -0.00150 -0.00150 1.04966 D10 1.43697 -0.00003 0.00000 -0.00132 -0.00132 1.43564 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.65347 -0.00007 0.00000 -0.00283 -0.00283 -0.65629 D13 -1.05116 0.00004 0.00000 0.00150 0.00150 -1.04966 D14 0.65347 0.00007 0.00000 0.00283 0.00283 0.65629 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -0.76318 0.00005 0.00000 0.00040 0.00040 -0.76278 D17 -3.10085 -0.00008 0.00000 -0.00151 -0.00152 -3.10236 D18 0.62705 -0.00001 0.00000 -0.00197 -0.00197 0.62508 D19 2.02309 0.00006 0.00000 0.00199 0.00199 2.02508 D20 -0.31458 -0.00008 0.00000 0.00008 0.00007 -0.31451 D21 -2.86987 0.00000 0.00000 -0.00038 -0.00038 -2.87025 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05116 0.00004 0.00000 0.00150 0.00150 -1.04966 D24 1.43697 -0.00003 0.00000 -0.00132 -0.00132 1.43564 D25 -1.43697 0.00003 0.00000 0.00132 0.00132 -1.43564 D26 0.65347 0.00007 0.00000 0.00282 0.00283 0.65629 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05116 -0.00004 0.00000 -0.00150 -0.00150 1.04966 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65347 -0.00007 0.00000 -0.00282 -0.00283 -0.65629 D31 0.76318 -0.00005 0.00000 -0.00040 -0.00040 0.76278 D32 -2.02309 -0.00006 0.00000 -0.00199 -0.00199 -2.02508 D33 -0.62705 0.00001 0.00000 0.00197 0.00197 -0.62508 D34 2.86987 0.00000 0.00000 0.00038 0.00038 2.87025 D35 3.10085 0.00008 0.00000 0.00151 0.00152 3.10236 D36 0.31458 0.00008 0.00000 -0.00008 -0.00007 0.31451 D37 -0.76318 0.00005 0.00000 0.00040 0.00040 -0.76278 D38 -3.10085 -0.00008 0.00000 -0.00151 -0.00152 -3.10236 D39 0.62705 -0.00001 0.00000 -0.00197 -0.00197 0.62508 D40 2.02309 0.00006 0.00000 0.00199 0.00199 2.02508 D41 -0.31458 -0.00008 0.00000 0.00008 0.00007 -0.31451 D42 -2.86987 0.00000 0.00000 -0.00038 -0.00038 -2.87025 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.004239 0.001800 NO RMS Displacement 0.001404 0.001200 NO Predicted change in Energy=-2.462912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302120 -0.846509 0.255015 2 6 0 1.298906 0.283194 -0.553438 3 6 0 0.629682 1.433948 -0.156274 4 6 0 -0.629682 -1.433948 0.156274 5 6 0 -1.298906 -0.283194 0.553438 6 6 0 -1.302120 0.846509 -0.255015 7 1 0 -1.521608 -0.160328 1.598797 8 1 0 -0.621108 -1.696788 -0.885294 9 1 0 -0.612702 -2.282151 0.818110 10 1 0 0.612702 2.282151 -0.818110 11 1 0 0.621108 1.696788 0.885294 12 1 0 1.521608 0.160328 -1.598797 13 1 0 1.797493 -1.735859 -0.093448 14 1 0 1.334383 -0.722158 1.321560 15 1 0 -1.797493 1.735859 0.093448 16 1 0 -1.334383 0.722158 -1.321560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389185 0.000000 3 C 2.412844 1.389185 0.000000 4 C 2.021557 2.678006 3.147778 0.000000 5 C 2.678006 2.880034 2.678006 1.389185 0.000000 6 C 3.147778 2.678006 2.021557 2.412844 1.389185 7 H 3.201568 3.575489 3.201568 2.120970 1.075857 8 H 2.392088 2.777933 3.449269 1.074255 2.127818 9 H 2.458595 3.480860 4.037615 1.075995 2.129966 10 H 3.378669 2.129966 1.075995 4.037615 3.480860 11 H 2.707285 2.127818 1.074255 3.449269 2.777933 12 H 2.120970 1.075857 2.120970 3.201568 3.575489 13 H 1.075995 2.129966 3.378669 2.458595 3.480860 14 H 1.074255 2.127818 2.707285 2.392088 2.777933 15 H 4.037615 3.480860 2.458595 3.378669 2.129966 16 H 3.449269 2.777933 2.392088 2.707285 2.127818 6 7 8 9 10 6 C 0.000000 7 H 2.120970 0.000000 8 H 2.707285 3.056521 0.000000 9 H 3.378669 2.436742 1.801196 0.000000 10 H 2.458595 4.045049 4.166384 5.001169 0.000000 11 H 2.392088 2.923901 4.024232 4.166384 1.801196 12 H 3.201568 4.425900 2.923901 4.045049 2.436742 13 H 4.037615 4.045049 2.545227 2.634087 4.251267 14 H 3.449269 2.923901 3.105488 2.545227 3.758309 15 H 1.075995 2.436742 3.758309 4.251267 2.634087 16 H 1.074255 3.056521 2.559373 3.758309 2.545227 11 12 13 14 15 11 H 0.000000 12 H 3.056521 0.000000 13 H 3.758309 2.436742 0.000000 14 H 2.559373 3.056521 1.801196 0.000000 15 H 2.545227 4.045049 5.001169 4.166384 0.000000 16 H 3.105488 2.923901 4.166384 4.024232 1.801196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010778 -1.206422 2 6 0 -0.626695 1.296496 0.000000 3 6 0 0.000000 1.010778 1.206422 4 6 0 0.000000 -1.010778 -1.206422 5 6 0 0.626695 -1.296496 0.000000 6 6 0 0.000000 -1.010778 1.206422 7 1 0 1.695141 -1.422548 0.000000 8 1 0 -1.065120 -1.129838 -1.279686 9 1 0 0.523106 -1.208703 -2.125633 10 1 0 -0.523106 1.208703 2.125633 11 1 0 1.065120 1.129838 1.279686 12 1 0 -1.695141 1.422548 0.000000 13 1 0 -0.523106 1.208703 -2.125633 14 1 0 1.065120 1.129838 -1.279686 15 1 0 0.523106 -1.208703 2.125633 16 1 0 -1.065120 -1.129838 1.279686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897863 4.0304233 2.4696267 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7135528171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Boat\boat_QsT2_HF_3-21g_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000354 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619321160 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000060754 -0.000068642 0.000199980 2 6 -0.000079393 -0.000029896 -0.000035958 3 6 -0.000106478 0.000086421 0.000172014 4 6 0.000106478 -0.000086421 -0.000172014 5 6 0.000079393 0.000029896 0.000035958 6 6 0.000060754 0.000068642 -0.000199980 7 1 0.000022746 0.000008422 0.000009507 8 1 -0.000072050 0.000081573 -0.000002203 9 1 0.000036229 0.000017351 0.000026845 10 1 -0.000036229 -0.000017351 -0.000026845 11 1 0.000072050 -0.000081573 0.000002203 12 1 -0.000022746 -0.000008422 -0.000009507 13 1 -0.000037191 -0.000014088 -0.000027433 14 1 0.000017676 0.000102827 -0.000031054 15 1 0.000037191 0.000014088 0.000027433 16 1 -0.000017676 -0.000102827 0.000031054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199980 RMS 0.000074813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207167 RMS 0.000070139 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00304 0.00536 0.00821 0.01420 0.01990 Eigenvalues --- 0.02120 0.02123 0.02187 0.02328 0.03063 Eigenvalues --- 0.03212 0.03695 0.03748 0.03884 0.06376 Eigenvalues --- 0.08485 0.08996 0.09109 0.11082 0.11833 Eigenvalues --- 0.11927 0.12562 0.13771 0.15019 0.15033 Eigenvalues --- 0.15486 0.18129 0.31068 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36106 Eigenvalues --- 0.36236 0.36369 0.36437 0.43352 0.45565 Eigenvalues --- 0.45565 0.519821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D33 D5 D39 D18 D26 1 0.25170 0.25170 -0.25170 -0.25170 0.24459 D12 D14 D30 D24 D10 1 -0.24459 0.24459 -0.24459 -0.21983 -0.21983 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9685 Tangent TS vect // Eig F Eigenval 1 R1 0.03260 -0.00512 0.00000 0.01420 2 R2 -0.65882 0.63137 0.00000 0.00536 3 R3 0.00172 0.00000 0.00000 0.00821 4 R4 0.00143 0.00000 0.00012 -0.00304 5 R5 -0.03260 0.00512 0.00003 0.01990 6 R6 0.00000 0.00000 0.00000 0.02120 7 R7 0.65882 -0.63137 0.00000 0.02123 8 R8 -0.00172 0.00000 0.00000 0.02187 9 R9 -0.00143 0.00000 0.00000 0.02328 10 R10 -0.03260 0.00512 0.00000 0.03063 11 R11 -0.00143 0.00000 -0.00002 0.03212 12 R12 -0.00172 0.00000 0.00000 0.03695 13 R13 0.03260 -0.00512 0.00000 0.03748 14 R14 0.00000 0.00000 -0.00010 0.03884 15 R15 0.00172 0.00000 0.00000 0.06376 16 R16 0.00143 0.00000 0.00000 0.08485 17 A1 0.07337 -0.07442 0.00000 0.08996 18 A2 -0.00250 -0.02174 0.00009 0.09109 19 A3 -0.01444 0.00029 0.00000 0.11082 20 A4 -0.01700 0.02457 -0.00050 0.11833 21 A5 0.00882 0.01580 0.00000 0.11927 22 A6 -0.01565 0.02024 0.00000 0.12562 23 A7 0.00000 0.00000 0.00012 0.13771 24 A8 0.00844 0.00104 0.00000 0.15019 25 A9 -0.00844 -0.00104 0.00000 0.15033 26 A10 -0.07337 0.07442 0.00000 0.15486 27 A11 0.00250 0.02174 0.00000 0.18129 28 A12 0.01444 -0.00029 -0.00010 0.31068 29 A13 0.01700 -0.02457 0.00000 0.36030 30 A14 -0.00882 -0.01580 0.00000 0.36030 31 A15 0.01565 -0.02024 0.00000 0.36030 32 A16 -0.07337 0.07442 0.00000 0.36058 33 A17 -0.00882 -0.01580 0.00000 0.36058 34 A18 0.01700 -0.02457 0.00000 0.36058 35 A19 0.01444 -0.00029 -0.00004 0.36106 36 A20 0.00250 0.02174 0.00002 0.36236 37 A21 0.01565 -0.02024 0.00000 0.36369 38 A22 0.00000 0.00000 0.00000 0.36437 39 A23 -0.00844 -0.00104 0.00000 0.43352 40 A24 0.00844 0.00104 0.00000 0.45565 41 A25 0.07337 -0.07442 0.00000 0.45565 42 A26 -0.01700 0.02457 0.00034 0.51982 43 A27 0.00882 0.01580 0.000001000.00000 44 A28 -0.00250 -0.02174 0.000001000.00000 45 A29 -0.01444 0.00029 0.000001000.00000 46 A30 -0.01565 0.02024 0.000001000.00000 47 D1 0.06162 -0.05657 0.000001000.00000 48 D2 0.06329 -0.05637 0.000001000.00000 49 D3 0.05397 -0.03179 0.000001000.00000 50 D4 0.05564 -0.03159 0.000001000.00000 51 D5 -0.01095 -0.02739 0.000001000.00000 52 D6 -0.00928 -0.02718 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.08781 -0.13245 0.000001000.00000 55 D9 0.03920 -0.00626 0.000001000.00000 56 D10 -0.08781 0.13245 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.04861 0.12619 0.000001000.00000 59 D13 -0.03920 0.00626 0.000001000.00000 60 D14 0.04861 -0.12619 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06162 -0.05657 0.000001000.00000 63 D17 0.05397 -0.03179 0.000001000.00000 64 D18 -0.01095 -0.02739 0.000001000.00000 65 D19 0.06329 -0.05637 0.000001000.00000 66 D20 0.05564 -0.03159 0.000001000.00000 67 D21 -0.00928 -0.02718 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03920 -0.00626 0.000001000.00000 70 D24 0.08781 -0.13245 0.000001000.00000 71 D25 -0.08781 0.13245 0.000001000.00000 72 D26 -0.04861 0.12619 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03920 0.00626 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04861 -0.12619 0.000001000.00000 77 D31 -0.06162 0.05657 0.000001000.00000 78 D32 -0.06329 0.05637 0.000001000.00000 79 D33 0.01095 0.02739 0.000001000.00000 80 D34 0.00928 0.02718 0.000001000.00000 81 D35 -0.05397 0.03179 0.000001000.00000 82 D36 -0.05564 0.03159 0.000001000.00000 83 D37 -0.06162 0.05657 0.000001000.00000 84 D38 -0.05397 0.03179 0.000001000.00000 85 D39 0.01095 0.02739 0.000001000.00000 86 D40 -0.06329 0.05637 0.000001000.00000 87 D41 -0.05564 0.03159 0.000001000.00000 88 D42 0.00928 0.02718 0.000001000.00000 RFO step: Lambda0=1.420364710D-02 Lambda= 1.53559949D-06. Inconsistency: ModMin= 2 Eigenvalue= 5.36483630D-03. Error termination via Lnk1e in C:\G09W\l103.exe at Tue Jan 19 15:39:16 2016. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1