Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2228. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 27-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 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=1/1,2,3; 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=1/1,2,3; 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; ----------------------------------- Boat TS computation QST - attempt 2 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95614 -0.21917 -0.14653 C 1.87023 0.45432 0.16889 C 0.54383 -0.16921 0.52772 C -0.31785 0.32431 -0.66602 C 0.71767 1.11434 -1.42768 C 1.16646 0.80632 -2.62595 H 3.87288 0.27403 -0.40825 H 1.8906 1.53105 0.16467 H 1.10831 1.97889 -0.91798 H 0.80032 -0.04757 -3.16605 H 1.9152 1.39618 -3.1195 H 2.97467 -1.29365 -0.1532 H 0.20999 0.19887 1.49285 H 0.64932 -1.24616 0.60379 H -0.73243 -0.5307 -1.18921 H -1.14684 0.90421 -0.27217 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.36037 0.33755 -0.70728 C 0.45166 1.18054 -1.65939 C 0.7343 0.85044 -2.90169 C 2.99342 0.14686 -0.71 C 1.90647 0.72781 -0.24814 C 0.72729 -0.00099 0.34792 H -1.18936 0.91745 -0.31343 H 0.82484 2.10661 -1.25568 H 1.8121 1.79941 -0.29881 H 0.95665 -1.05643 0.44879 H 0.5141 0.38681 1.33917 H -0.77495 -0.51747 -1.23046 H 1.32857 1.48172 -3.53453 H 0.37921 -0.06435 -3.33981 H 3.124 -0.91931 -0.67654 H 3.79964 0.71164 -1.13799 Iteration 1 RMS(Cart)= 0.06762188 RMS(Int)= 0.62621982 Iteration 2 RMS(Cart)= 0.04677480 RMS(Int)= 0.62426537 Iteration 3 RMS(Cart)= 0.04536798 RMS(Int)= 0.62505965 Iteration 4 RMS(Cart)= 0.04060716 RMS(Int)= 0.62860280 Iteration 5 RMS(Cart)= 0.03663262 RMS(Int)= 0.63416306 Iteration 6 RMS(Cart)= 0.03367901 RMS(Int)= 0.64012374 Iteration 7 RMS(Cart)= 0.03183170 RMS(Int)= 0.64472170 Iteration 8 RMS(Cart)= 0.00291315 RMS(Int)= 0.64675322 Iteration 9 RMS(Cart)= 0.00125760 RMS(Int)= 0.64751129 Iteration 10 RMS(Cart)= 0.00047070 RMS(Int)= 0.64779148 Iteration 11 RMS(Cart)= 0.00017928 RMS(Int)= 0.64789505 Iteration 12 RMS(Cart)= 0.00006981 RMS(Int)= 0.64793343 Iteration 13 RMS(Cart)= 0.00002806 RMS(Int)= 0.64794770 Iteration 14 RMS(Cart)= 0.00001173 RMS(Int)= 0.64795303 Iteration 15 RMS(Cart)= 0.00000511 RMS(Int)= 0.64795504 Iteration 16 RMS(Cart)= 0.00000231 RMS(Int)= 0.64795580 Iteration 17 RMS(Cart)= 0.00000108 RMS(Int)= 0.64795609 Iteration 18 RMS(Cart)= 0.00000051 RMS(Int)= 0.64795620 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.64795624 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.64795626 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.64795627 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64795627 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64795627 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64795627 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64795627 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64795627 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64795627 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6642 0.1820 0.1771 0.9727 2 6.0948 4.5478 -1.5803 -1.5470 0.9789 3 2.0284 2.0400 0.0116 0.0116 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8515 2.6741 -0.1822 -0.1774 0.9736 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.4813 1.5803 1.5470 0.9789 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8513 2.6732 -0.1820 -0.1781 0.9783 11 2.0498 2.0403 -0.0095 -0.0095 12 2.0516 2.0400 -0.0116 -0.0116 1.0000 13 2.4871 2.6646 0.1822 0.1775 0.9745 14 2.0352 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1193 1.4254 0.3130 0.3061 0.9778 18 2.1270 2.0937 -0.1039 -0.0332 0.3201 19 2.1263 2.0734 -0.1034 -0.0529 0.5118 20 1.7116 1.7496 0.1380 0.0380 0.2756 21 1.8994 1.9454 0.0544 0.0460 0.8457 22 2.0299 2.0216 -0.0750 -0.0084 0.1113 23 2.1783 2.1786 0.0002 0.0003 24 2.0887 2.0527 -0.0365 -0.0360 0.9873 25 2.0161 2.0519 0.0363 0.0358 0.9860 26 1.7453 1.4376 -0.3130 -0.3077 0.9832 27 1.9195 2.0770 0.1037 0.1575 1.5188 28 1.9192 2.0573 0.1035 0.1381 1.3336 29 1.9879 1.9297 -0.1377 -0.0581 0.4220 30 2.0080 1.9380 -0.0543 -0.0700 1.2893 31 1.8799 1.9530 0.0750 0.0731 0.9741 32 1.7453 1.4396 -0.3130 -0.3057 0.9767 33 1.9096 1.8973 -0.0051 -0.0123 34 1.8908 1.8866 -0.0896 -0.0043 0.0476 35 2.0170 2.0923 0.0546 0.0753 1.3780 36 2.0125 2.1103 0.0572 0.0978 1.7089 37 1.8799 1.9405 0.0750 0.0607 0.8084 38 2.1786 2.1787 -0.0002 0.0001 39 2.0157 2.0515 0.0365 0.0358 0.9802 40 2.0887 2.0529 -0.0363 -0.0358 0.9853 41 1.1193 1.4257 0.3130 0.3064 0.9789 42 1.8995 1.9446 0.0543 0.0452 0.8320 43 1.7124 1.7501 0.1377 0.0376 0.2734 44 2.1263 2.0737 -0.1035 -0.0526 0.5081 45 2.1269 2.0932 -0.1037 -0.0337 0.3253 46 2.0300 2.0218 -0.0750 -0.0082 0.1089 47 1.6731 1.8391 0.1640 0.1660 1.0126 48 -1.4497 -1.2946 0.1633 0.1551 0.9504 49 3.1259 -2.7498 -2.6560 -5.8757 2.2122 50 0.0031 0.3996 0.4849 0.3966 0.8179 51 -0.0191 -0.0802 -0.0498 -0.0610 1.2253 52 3.1412 3.0693 -0.0505 -0.0719 1.4234 53 -0.0003 0.0004 0.0001 0.0007 54 -2.0422 -2.0550 -0.0062 -0.0128 55 2.1214 2.0787 -0.0377 -0.0427 1.1332 56 -2.1225 -2.0784 0.0384 0.0441 1.1477 57 2.1188 2.1493 0.0321 0.0305 0.9520 58 -0.0008 -0.0001 0.0006 0.0006 59 2.0416 2.0554 0.0067 0.0138 60 -0.0003 0.0000 0.0004 0.0003 61 -2.1198 -2.1495 -0.0311 -0.0296 0.9513 62 -2.0009 -1.8457 0.1639 0.1552 0.9471 63 2.1859 2.5294 -2.6564 0.3435 -0.1293 64 0.1185 0.0709 -0.0497 -0.0476 0.9591 65 1.1227 1.2881 0.1639 0.1654 1.0091 66 -0.9738 -0.6201 0.4852 0.3537 0.7290 67 -3.0411 -3.0786 -0.0496 -0.0374 0.7544 68 0.0000 0.0000 -0.0001 0.0000 69 2.1256 2.0781 -0.0420 -0.0475 1.1313 70 -2.1127 -2.0968 -0.0049 0.0159 71 2.0460 2.0626 0.0377 0.0165 0.4381 72 -2.1116 -2.1425 -0.0041 -0.0309 73 -0.0667 -0.0342 0.0329 0.0325 0.9850 74 -2.0546 -2.0419 0.0062 0.0126 75 0.0710 0.0362 -0.0357 -0.0348 0.9773 76 2.1159 2.1445 0.0014 0.0286 77 2.0010 1.8435 -0.1640 -0.1575 0.9606 78 -1.1232 -1.2877 -0.1633 -0.1645 1.0077 79 -0.0461 -0.0292 0.0135 0.0169 1.2556 80 3.1129 3.1228 0.0142 0.0099 0.6978 81 -2.2594 -2.5787 2.6926 -0.3193 -0.1186 82 0.8996 0.5733 -0.4483 -0.3263 0.7280 83 -1.6731 -1.8369 -0.1639 -0.1638 0.9994 84 0.0192 0.0817 0.0497 0.0625 1.2582 85 -3.1269 2.7514 2.6564 5.8783 2.2129 86 1.4505 1.2944 -0.1639 -0.1561 0.9525 87 -3.1404 -3.0702 0.0496 0.0702 1.4133 88 -0.0034 -0.4006 -0.4852 -0.3972 0.8186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4099 1.3162 1.5088 estimate D2E/DX2 ! ! R2 R(1,6) 2.4066 3.2252 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.4151 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.077 estimate D2E/DX2 ! ! R7 R(3,4) 2.3714 1.5528 3.2252 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4146 1.5088 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4101 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.077 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.6681 64.1323 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.963 121.8678 109.965 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.7948 121.8257 109.982 estimate D2E/DX2 ! ! A4 A(6,1,7) 100.2475 98.0692 113.8786 estimate D2E/DX2 ! ! A5 A(6,1,12) 111.4639 108.8262 115.064 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8277 116.3062 107.7079 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8246 124.8054 124.8261 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6091 119.6745 115.4908 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5648 115.5121 119.6758 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.3682 100.0 64.1323 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.0033 109.9769 121.8634 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.8748 109.9644 121.8272 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.5662 113.8962 98.1139 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.0413 115.0503 108.8312 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.8976 107.7095 116.3089 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4848 100.0 64.1323 estimate D2E/DX2 ! ! A17 A(3,4,15) 108.708 109.4124 108.8262 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.0933 108.3374 98.0692 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.879 115.5659 121.8257 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.9131 115.3093 121.8678 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.1835 107.7079 116.3062 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8318 124.8261 124.8054 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5412 115.4908 119.6745 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6245 119.6758 115.5121 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.6872 64.1323 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 111.4183 108.8312 115.0503 estimate D2E/DX2 ! ! A27 A(1,6,11) 100.271 98.1139 113.8962 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8133 121.8272 109.9644 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.9301 121.8634 109.9769 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8408 116.3089 107.7095 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.3744 95.862 114.65 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.1735 -83.0629 -64.3555 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.5541 179.1001 -125.2584 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.898 0.1752 55.7361 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -4.594 -1.0967 -6.8055 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.858 179.9784 174.1891 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0252 -0.0169 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -117.7428 -117.0089 -117.7175 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 119.1017 121.5493 117.2297 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.0838 -121.6095 -117.2084 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 123.1482 121.3985 125.0741 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0074 -0.0433 0.0213 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 117.7682 116.9754 117.7446 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0002 -0.0167 0.0271 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -123.1553 -121.4585 -125.0257 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.7482 -114.6405 -95.8621 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.9244 125.243 -179.1609 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 4.0633 6.7917 1.1022 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.8 64.3246 83.1047 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.5275 -55.792 -0.1942 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -176.3885 -174.2432 -179.931 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0026 0.0 -0.0169 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 119.0651 121.7866 116.9754 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -120.1378 -121.0486 -121.6095 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.1758 117.2297 121.5493 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.7565 -120.9836 -121.4585 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -1.9594 -3.8189 -0.0433 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -116.995 -117.7175 -117.0089 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 2.0727 4.0691 -0.0167 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.8697 121.2339 121.3985 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6263 114.65 95.862 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7812 -64.3555 -83.0629 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -1.6707 -2.6388 -1.0967 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 178.9219 178.3557 179.9784 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -147.7475 -129.452 179.1001 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 32.8451 51.5425 0.1752 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2459 -95.8621 -114.6405 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 4.6814 1.1022 6.7917 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 157.6422 -179.1609 125.243 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.161 83.1047 64.3246 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.9117 -179.931 -174.2432 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.9509 -0.1942 -55.792 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 2.815301 -0.149545 -0.547600 2 6 0 1.775788 0.450973 0.191651 3 6 0 0.764011 -0.255626 0.884078 4 6 0 -0.562335 0.493131 -0.933521 5 6 0 0.657940 1.081980 -1.340026 6 6 0 1.468992 0.609570 -2.392311 7 1 0 3.726892 0.396574 -0.737621 8 1 0 1.745185 1.526924 0.226438 9 1 0 0.996454 1.949820 -0.799584 10 1 0 1.116505 -0.217741 -2.989888 11 1 0 2.165330 1.277008 -2.876956 12 1 0 2.904447 -1.225523 -0.540020 13 1 0 0.390910 0.142982 1.815285 14 1 0 0.823374 -1.333553 0.902485 15 1 0 -0.945825 -0.367857 -1.460179 16 1 0 -1.364466 1.096946 -0.536853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409858 0.000000 3 C 2.503746 1.415073 0.000000 4 C 3.459826 2.595113 2.371391 0.000000 5 C 2.607451 1.998446 2.597513 1.414588 0.000000 6 C 2.406608 2.606939 3.461255 2.503581 1.410064 7 H 1.079515 2.161784 3.440049 4.294784 3.201740 8 H 2.134205 1.076948 2.138382 2.781885 1.958032 9 H 2.789092 1.958686 2.784375 2.137688 1.076948 10 H 2.975790 3.317231 3.890154 2.748179 2.149791 11 H 2.807742 3.201628 4.296282 3.439704 2.161578 12 H 1.079691 2.149384 2.747767 3.889369 3.318339 13 H 3.398010 2.156139 1.079463 2.930395 3.302879 14 H 2.733568 2.144041 1.079717 2.937325 3.300154 15 H 3.876408 3.287279 2.903735 1.079691 2.165300 16 H 4.361686 3.287734 2.894635 1.079515 2.176105 6 7 8 9 10 6 C 0.000000 7 H 2.807396 0.000000 8 H 2.788488 2.476744 0.000000 9 H 2.134559 3.141926 1.338716 0.000000 10 H 1.079717 3.502029 3.712660 3.083855 0.000000 11 H 1.079463 2.791128 3.141662 2.476777 1.829497 12 H 2.976420 1.829388 3.083393 3.713572 3.195968 13 H 4.368504 4.208374 2.504754 3.235567 4.873017 14 H 3.879204 3.756821 3.080439 3.702369 4.059744 15 H 2.766871 4.789648 3.698163 3.095232 2.572110 16 H 3.421804 5.143224 3.230700 2.523959 3.728404 11 12 13 14 15 11 H 0.000000 12 H 3.502888 0.000000 13 H 5.143123 3.706499 0.000000 14 H 4.785399 2.534434 1.788962 0.000000 15 H 3.793695 4.050541 3.574421 3.105611 0.000000 16 H 4.238864 4.859783 3.086089 3.572907 1.781414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181321 1.267082 -0.203383 2 6 0 0.996719 0.019102 0.426036 3 6 0 1.204198 -1.236537 -0.192636 4 6 0 -1.166900 -1.273808 -0.191821 5 6 0 -1.001478 -0.012426 0.426735 6 6 0 -1.224987 1.229073 -0.203349 7 1 0 1.359454 2.149959 0.391720 8 1 0 0.666819 0.021109 1.451209 9 1 0 -0.671732 0.000066 1.451882 10 1 0 -1.619492 1.239017 -1.208365 11 1 0 -1.431322 2.105694 0.391799 12 1 0 1.576078 1.289491 -1.208071 13 1 0 1.596465 -2.051733 0.396280 14 1 0 1.591693 -1.244883 -1.200390 15 1 0 -1.512702 -1.330871 -1.213045 16 1 0 -1.488503 -2.132760 0.377497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3298781 3.9156319 2.3857469 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6927941632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724320. 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) = -231.437639605 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17518 -11.17341 -11.17233 -11.17137 -11.17019 Alpha occ. eigenvalues -- -11.16656 -1.11100 -1.01836 -0.92893 -0.88042 Alpha occ. eigenvalues -- -0.81988 -0.71432 -0.66609 -0.61376 -0.60430 Alpha occ. eigenvalues -- -0.56842 -0.54029 -0.53829 -0.51141 -0.49160 Alpha occ. eigenvalues -- -0.45340 -0.27267 -0.24804 Alpha virt. eigenvalues -- 0.10682 0.11167 0.24322 0.29514 0.31018 Alpha virt. eigenvalues -- 0.32082 0.34910 0.34980 0.36331 0.36600 Alpha virt. eigenvalues -- 0.37207 0.39931 0.48516 0.50200 0.54375 Alpha virt. eigenvalues -- 0.57933 0.62432 0.82568 0.85907 0.95375 Alpha virt. eigenvalues -- 0.96871 0.98248 1.02526 1.02978 1.04091 Alpha virt. eigenvalues -- 1.05007 1.07283 1.11153 1.16540 1.23108 Alpha virt. eigenvalues -- 1.23320 1.25937 1.26064 1.31821 1.32227 Alpha virt. eigenvalues -- 1.35921 1.36538 1.36989 1.37529 1.38220 Alpha virt. eigenvalues -- 1.45060 1.45583 1.60367 1.62126 1.73112 Alpha virt. eigenvalues -- 1.78025 1.82739 2.07261 2.13545 2.38444 Alpha virt. eigenvalues -- 3.02341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286747 0.493084 -0.075016 -0.004414 -0.065620 -0.004744 2 C 0.493084 5.860854 0.440255 -0.059879 -0.507014 -0.062798 3 C -0.075016 0.440255 5.268594 0.067759 -0.061694 -0.004162 4 C -0.004414 -0.059879 0.067759 5.253443 0.445558 -0.074988 5 C -0.065620 -0.507014 -0.061694 0.445558 5.866828 0.491693 6 C -0.004744 -0.062798 -0.004162 -0.074988 0.491693 5.275272 7 H 0.392123 -0.050652 0.002153 -0.000027 0.000894 -0.001129 8 H -0.044895 0.420558 -0.044446 0.001250 -0.040319 0.001726 9 H 0.001973 -0.039191 0.001355 -0.044321 0.420168 -0.044247 10 H -0.000273 0.001183 0.000107 0.000323 -0.053609 0.396451 11 H -0.001378 0.000837 -0.000027 0.002131 -0.050457 0.391983 12 H 0.396897 -0.053743 0.000100 0.000113 0.001169 -0.000380 13 H 0.002147 -0.049985 0.391271 -0.001969 0.000454 -0.000013 14 H -0.000149 -0.055654 0.394889 -0.001512 0.001350 0.000177 15 H 0.000178 0.001262 -0.001887 0.393612 -0.052020 0.000125 16 H -0.000019 0.000356 -0.002114 0.390429 -0.046963 0.001952 7 8 9 10 11 12 1 C 0.392123 -0.044895 0.001973 -0.000273 -0.001378 0.396897 2 C -0.050652 0.420558 -0.039191 0.001183 0.000837 -0.053743 3 C 0.002153 -0.044446 0.001355 0.000107 -0.000027 0.000100 4 C -0.000027 0.001250 -0.044321 0.000323 0.002131 0.000113 5 C 0.000894 -0.040319 0.420168 -0.053609 -0.050457 0.001169 6 C -0.001129 0.001726 -0.044247 0.396451 0.391983 -0.000380 7 H 0.465731 -0.000991 0.000130 -0.000002 -0.000112 -0.023072 8 H -0.000991 0.484618 -0.020869 -0.000070 0.000133 0.002067 9 H 0.000130 -0.020869 0.481089 0.002039 -0.001042 -0.000072 10 H -0.000002 -0.000070 0.002039 0.465184 -0.022971 -0.000136 11 H -0.000112 0.000133 -0.001042 -0.022971 0.464032 -0.000001 12 H -0.023072 0.002067 -0.000072 -0.000136 -0.000001 0.467220 13 H -0.000058 -0.001907 0.000105 0.000001 0.000000 -0.000004 14 H 0.000025 0.002287 -0.000075 -0.000015 0.000001 0.001747 15 H 0.000001 -0.000071 0.002092 0.001571 0.000021 -0.000016 16 H 0.000000 0.000102 -0.001608 -0.000001 -0.000051 0.000001 13 14 15 16 1 C 0.002147 -0.000149 0.000178 -0.000019 2 C -0.049985 -0.055654 0.001262 0.000356 3 C 0.391271 0.394889 -0.001887 -0.002114 4 C -0.001969 -0.001512 0.393612 0.390429 5 C 0.000454 0.001350 -0.052020 -0.046963 6 C -0.000013 0.000177 0.000125 0.001952 7 H -0.000058 0.000025 0.000001 0.000000 8 H -0.001907 0.002287 -0.000071 0.000102 9 H 0.000105 -0.000075 0.002092 -0.001608 10 H 0.000001 -0.000015 0.001571 -0.000001 11 H 0.000000 0.000001 0.000021 -0.000051 12 H -0.000004 0.001747 -0.000016 0.000001 13 H 0.475259 -0.028415 0.000008 -0.000114 14 H -0.028415 0.479434 -0.000157 0.000009 15 H 0.000008 -0.000157 0.474452 -0.028597 16 H -0.000114 0.000009 -0.028597 0.470743 Mulliken charges: 1 1 C -0.376642 2 C -0.339474 3 C -0.377138 4 C -0.367507 5 C -0.350417 6 C -0.366918 7 H 0.214986 8 H 0.240827 9 H 0.242473 10 H 0.210217 11 H 0.216902 12 H 0.208112 13 H 0.213220 14 H 0.206057 15 H 0.209426 16 H 0.215876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046456 2 C -0.098647 3 C 0.042139 4 C 0.057794 5 C -0.107944 6 C 0.060202 Electronic spatial extent (au): = 591.7840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0452 Y= 0.1094 Z= 0.3531 Tot= 0.3724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8377 YY= -37.1619 ZZ= -36.6609 XY= -0.1140 XZ= 0.0876 YZ= 0.0369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9509 YY= 1.7250 ZZ= 2.2259 XY= -0.1140 XZ= 0.0876 YZ= 0.0369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3650 YYY= 1.8054 ZZZ= -0.0615 XYY= -0.5396 XXY= -1.8570 XXZ= -5.9296 XZZ= -0.0271 YZZ= 0.1432 YYZ= 3.0929 XYZ= -0.2794 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -411.8760 YYYY= -330.9718 ZZZZ= -91.0677 XXXY= -2.2447 XXXZ= 0.2518 YYYX= 1.0150 YYYZ= 1.1219 ZZZX= 0.1884 ZZZY= 0.0781 XXYY= -104.1371 XXZZ= -74.7091 YYZZ= -71.6283 XXYZ= -1.1071 YYXZ= 0.2851 ZZXY= 0.0216 N-N= 2.286927941632D+02 E-N=-9.953440230855D+02 KE= 2.311036194769D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.030240364 0.013921102 0.050955213 2 6 0.104914525 -0.076384196 0.104223134 3 6 0.031305439 0.009199684 -0.014002494 4 6 0.025237843 0.007772231 -0.013734090 5 6 -0.080914776 0.026025246 -0.145241639 6 6 -0.050939018 0.025111220 0.024349573 7 1 -0.009781552 0.002525492 -0.010102109 8 1 0.028478981 -0.024300986 0.038657583 9 1 -0.031405248 0.009216791 -0.042991896 10 1 0.004812250 -0.000897894 0.006665851 11 1 0.006089591 -0.006534267 0.011564656 12 1 -0.004172908 0.004101326 -0.005557797 13 1 -0.011742252 0.009273852 -0.012740033 14 1 -0.003172627 0.002530373 -0.008331026 15 1 0.009275769 -0.001260153 0.002073579 16 1 0.012254347 -0.000299822 0.014211494 ------------------------------------------------------------------- Cartesian Forces: Max 0.145241639 RMS 0.038991535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104339468 RMS 0.031793029 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 --- 0.00755 0.01805 0.01924 0.01926 0.03311 Eigenvalues --- 0.03364 0.03892 0.04300 0.05084 0.05170 Eigenvalues --- 0.05208 0.05291 0.05660 0.06120 0.07358 Eigenvalues --- 0.07609 0.07663 0.08013 0.08242 0.08803 Eigenvalues --- 0.08839 0.10266 0.10400 0.12369 0.15991 Eigenvalues --- 0.15999 0.17494 0.21964 0.36027 0.36029 Eigenvalues --- 0.36031 0.36032 0.36052 0.36053 0.36058 Eigenvalues --- 0.36059 0.36366 0.36366 0.38794 0.41466 Eigenvalues --- 0.42620 0.437621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D11 D15 D30 1 0.22676 0.22643 0.22323 0.22318 0.22085 D12 D26 D27 D28 D23 1 0.21998 0.21921 0.21330 0.20052 0.19923 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06613 -0.06613 0.01712 0.05660 2 R2 -0.57402 0.57402 0.00009 0.01805 3 R3 0.00421 -0.00421 0.01818 0.01924 4 R4 0.00346 -0.00346 -0.01740 0.01926 5 R5 -0.06619 0.06619 -0.00243 0.03311 6 R6 0.00001 -0.00001 -0.06529 0.03364 7 R7 0.57402 -0.57402 -0.00021 0.03892 8 R8 -0.00418 0.00418 0.06621 0.04300 9 R9 -0.00348 0.00348 -0.00625 0.05084 10 R10 -0.06610 0.06610 0.00006 0.05170 11 R11 -0.00346 0.00346 0.00887 0.05208 12 R12 -0.00421 0.00421 -0.00004 0.05291 13 R13 0.06616 -0.06616 -0.00002 0.00755 14 R14 -0.00001 0.00001 0.00291 0.06120 15 R15 0.00348 -0.00348 0.00046 0.07358 16 R16 0.00418 -0.00418 -0.00670 0.07609 17 A1 0.11211 -0.11211 -0.00470 0.07663 18 A2 -0.02739 0.02739 -0.00119 0.08013 19 A3 -0.03388 0.03388 -0.00212 0.08242 20 A4 0.04455 -0.04455 0.00116 0.08803 21 A5 0.01662 -0.01662 0.00102 0.08839 22 A6 -0.01928 0.01928 -0.01972 0.10266 23 A7 0.00006 -0.00006 -0.07232 0.10400 24 A8 -0.01322 0.01322 -0.00040 0.12369 25 A9 0.01317 -0.01317 0.00028 0.15991 26 A10 -0.11189 0.11189 -0.00012 0.15999 27 A11 0.04732 -0.04732 0.00018 0.17494 28 A12 0.03894 -0.03894 0.05073 0.21964 29 A13 -0.04654 0.04654 -0.00073 0.36027 30 A14 -0.01743 0.01743 -0.00262 0.36029 31 A15 0.02905 -0.02905 0.00026 0.36031 32 A16 -0.11209 0.11209 -0.00275 0.36032 33 A17 -0.00016 0.00016 0.00045 0.36052 34 A18 -0.02938 0.02938 -0.00327 0.36053 35 A19 0.02112 -0.02112 0.00052 0.36058 36 A20 0.02986 -0.02986 -0.00312 0.36059 37 A21 0.02796 -0.02796 -0.01180 0.36366 38 A22 0.00000 0.00000 -0.01213 0.36366 39 A23 0.01318 -0.01318 0.00114 0.38794 40 A24 -0.01318 0.01318 0.00003 0.41466 41 A25 0.11206 -0.11206 -0.01152 0.42620 42 A26 0.01658 -0.01658 -0.06346 0.43762 43 A27 0.04448 -0.04448 0.000001000.00000 44 A28 -0.03390 0.03390 0.000001000.00000 45 A29 -0.02732 0.02732 0.000001000.00000 46 A30 -0.01926 0.01926 0.000001000.00000 47 D1 0.05638 -0.05638 0.000001000.00000 48 D2 0.05563 -0.05563 0.000001000.00000 49 D3 0.17309 -0.17309 0.000001000.00000 50 D4 0.17234 -0.17234 0.000001000.00000 51 D5 -0.02072 0.02072 0.000001000.00000 52 D6 -0.02147 0.02147 0.000001000.00000 53 D7 0.00003 -0.00003 0.000001000.00000 54 D8 -0.00528 0.00528 0.000001000.00000 55 D9 -0.01662 0.01662 0.000001000.00000 56 D10 0.01685 -0.01685 0.000001000.00000 57 D11 0.01155 -0.01155 0.000001000.00000 58 D12 0.00021 -0.00021 0.000001000.00000 59 D13 0.00545 -0.00545 0.000001000.00000 60 D14 0.00015 -0.00015 0.000001000.00000 61 D15 -0.01119 0.01119 0.000001000.00000 62 D16 0.05645 -0.05645 0.000001000.00000 63 D17 0.16771 -0.16771 0.000001000.00000 64 D18 -0.01891 0.01891 0.000001000.00000 65 D19 0.05709 -0.05709 0.000001000.00000 66 D20 0.16835 -0.16835 0.000001000.00000 67 D21 -0.01827 0.01827 0.000001000.00000 68 D22 -0.00001 0.00001 0.000001000.00000 69 D23 -0.01291 0.01291 0.000001000.00000 70 D24 0.00341 -0.00341 0.000001000.00000 71 D25 0.00870 -0.00870 0.000001000.00000 72 D26 -0.00419 0.00419 0.000001000.00000 73 D27 0.01213 -0.01213 0.000001000.00000 74 D28 -0.00031 0.00031 0.000001000.00000 75 D29 -0.01320 0.01320 0.000001000.00000 76 D30 0.00312 -0.00312 0.000001000.00000 77 D31 -0.05645 0.05645 0.000001000.00000 78 D32 -0.05669 0.05669 0.000001000.00000 79 D33 0.00571 -0.00571 0.000001000.00000 80 D34 0.00547 -0.00547 0.000001000.00000 81 D35 -0.15512 0.15512 0.000001000.00000 82 D36 -0.15536 0.15536 0.000001000.00000 83 D37 -0.05637 0.05637 0.000001000.00000 84 D38 0.02071 -0.02071 0.000001000.00000 85 D39 -0.17283 0.17283 0.000001000.00000 86 D40 -0.05598 0.05598 0.000001000.00000 87 D41 0.02109 -0.02109 0.000001000.00000 88 D42 -0.17245 0.17245 0.000001000.00000 RFO step: Lambda0=6.137530983D-02 Lambda=-1.08021210D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.096 Iteration 1 RMS(Cart)= 0.03286943 RMS(Int)= 0.00271342 Iteration 2 RMS(Cart)= 0.00383304 RMS(Int)= 0.00030028 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00030027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66425 -0.07536 0.00000 0.01617 0.01617 2.68042 R2 4.54783 0.10434 0.00000 -0.16626 -0.16633 4.38150 R3 2.03999 -0.00520 0.00000 0.00092 0.00092 2.04090 R4 2.04032 -0.00447 0.00000 0.00073 0.00073 2.04106 R5 2.67410 -0.04987 0.00000 -0.02717 -0.02720 2.64690 R6 2.03514 -0.02384 0.00000 -0.00241 -0.00241 2.03273 R7 4.48128 0.08307 0.00000 0.22554 0.22561 4.70689 R8 2.03989 -0.00351 0.00000 -0.00180 -0.00180 2.03809 R9 2.04037 -0.00284 0.00000 -0.00149 -0.00149 2.03888 R10 2.67318 -0.05360 0.00000 -0.02747 -0.02746 2.64572 R11 2.04032 -0.00330 0.00000 -0.00153 -0.00153 2.03879 R12 2.03999 -0.00405 0.00000 -0.00186 -0.00186 2.03813 R13 2.66464 -0.07542 0.00000 0.01618 0.01620 2.68083 R14 2.03514 -0.02402 0.00000 -0.00244 -0.00244 2.03270 R15 2.04037 -0.00457 0.00000 0.00073 0.00073 2.04110 R16 2.03989 -0.00530 0.00000 0.00090 0.00090 2.04079 A1 1.42538 0.03625 0.00000 0.04793 0.04783 1.47321 A2 2.09375 -0.00234 0.00000 -0.01003 -0.01126 2.08249 A3 2.07336 -0.00614 0.00000 -0.01286 -0.01336 2.06000 A4 1.74965 0.01344 0.00000 0.01809 0.01851 1.76816 A5 1.94541 -0.04798 0.00000 -0.00446 -0.00429 1.94112 A6 2.02158 0.00749 0.00000 -0.00571 -0.00623 2.01535 A7 2.17860 0.04714 0.00000 0.00569 0.00570 2.18430 A8 2.05267 -0.02387 0.00000 -0.00746 -0.00748 2.04519 A9 2.05189 -0.02344 0.00000 0.00172 0.00170 2.05360 A10 1.43760 0.04175 0.00000 -0.02837 -0.02837 1.40922 A11 2.07700 -0.00785 0.00000 0.01509 0.01444 2.09144 A12 2.05730 -0.00913 0.00000 0.01171 0.01102 2.06832 A13 1.92974 0.00836 0.00000 -0.01491 -0.01473 1.91502 A14 1.93804 -0.04739 0.00000 -0.01612 -0.01593 1.92211 A15 1.95298 0.01409 0.00000 0.01213 0.01150 1.96448 A16 1.43963 0.04264 0.00000 -0.02840 -0.02844 1.41119 A17 1.89731 -0.04803 0.00000 -0.01011 -0.01002 1.88729 A18 1.88658 0.00807 0.00000 -0.00883 -0.00874 1.87784 A19 2.09228 -0.00941 0.00000 0.00532 0.00484 2.09712 A20 2.11033 -0.00847 0.00000 0.00878 0.00832 2.11865 A21 1.94052 0.01437 0.00000 0.01194 0.01166 1.95218 A22 2.17873 0.04651 0.00000 0.00555 0.00556 2.18429 A23 2.05148 -0.02337 0.00000 0.00174 0.00172 2.05320 A24 2.05293 -0.02337 0.00000 -0.00735 -0.00737 2.04556 A25 1.42571 0.03741 0.00000 0.04812 0.04805 1.47376 A26 1.94462 -0.04841 0.00000 -0.00456 -0.00439 1.94022 A27 1.75006 0.01286 0.00000 0.01797 0.01838 1.76844 A28 2.07368 -0.00626 0.00000 -0.01286 -0.01338 2.06031 A29 2.09318 -0.00248 0.00000 -0.01002 -0.01124 2.08193 A30 2.02180 0.00769 0.00000 -0.00569 -0.00620 2.01560 D1 1.83913 -0.06545 0.00000 0.00128 0.00123 1.84036 D2 -1.29457 -0.03864 0.00000 0.00879 0.00875 -1.28583 D3 -2.74984 -0.02932 0.00000 0.04995 0.04965 -2.70019 D4 0.39965 -0.00251 0.00000 0.05745 0.05716 0.45681 D5 -0.08018 -0.02966 0.00000 -0.01854 -0.01836 -0.09854 D6 3.06930 -0.00284 0.00000 -0.01104 -0.01084 3.05846 D7 0.00044 0.00010 0.00000 0.00004 0.00003 0.00047 D8 -2.05500 -0.00488 0.00000 -0.00357 -0.00337 -2.05837 D9 2.07872 0.00143 0.00000 -0.00529 -0.00480 2.07391 D10 -2.07840 -0.00117 0.00000 0.00545 0.00496 -2.07345 D11 2.14934 -0.00614 0.00000 0.00184 0.00156 2.15090 D12 -0.00013 0.00016 0.00000 0.00012 0.00012 0.00000 D13 2.05544 0.00482 0.00000 0.00363 0.00342 2.05886 D14 0.00000 -0.00016 0.00000 0.00002 0.00001 0.00002 D15 -2.14947 0.00615 0.00000 -0.00170 -0.00142 -2.15088 D16 -1.84565 0.06265 0.00000 0.03714 0.03709 -1.80857 D17 2.52941 0.03093 0.00000 0.06876 0.06901 2.59842 D18 0.07092 0.03001 0.00000 0.00488 0.00467 0.07558 D19 1.28805 0.03585 0.00000 0.02960 0.02950 1.31755 D20 -0.62007 0.00413 0.00000 0.06121 0.06142 -0.55865 D21 -3.07856 0.00321 0.00000 -0.00267 -0.00292 -3.08148 D22 -0.00004 -0.00041 0.00000 -0.00007 -0.00008 -0.00012 D23 2.07808 0.00125 0.00000 -0.00375 -0.00367 2.07441 D24 -2.09680 -0.00463 0.00000 -0.00044 -0.00050 -2.09730 D25 2.06256 0.00639 0.00000 0.00529 0.00532 2.06788 D26 -2.14250 0.00804 0.00000 0.00162 0.00173 -2.14077 D27 -0.03420 0.00216 0.00000 0.00493 0.00490 -0.02929 D28 -2.04195 -0.00363 0.00000 -0.00158 -0.00164 -2.04359 D29 0.03617 -0.00198 0.00000 -0.00526 -0.00523 0.03094 D30 2.14448 -0.00786 0.00000 -0.00195 -0.00206 2.14242 D31 1.84353 -0.06328 0.00000 -0.03728 -0.03722 1.80631 D32 -1.28772 -0.03649 0.00000 -0.02960 -0.02951 -1.31723 D33 -0.02916 -0.03138 0.00000 -0.00991 -0.00983 -0.03899 D34 3.12278 -0.00459 0.00000 -0.00223 -0.00211 3.12066 D35 -2.57868 -0.02925 0.00000 -0.06385 -0.06396 -2.64264 D36 0.57325 -0.00246 0.00000 -0.05617 -0.05625 0.51701 D37 -1.83689 0.06537 0.00000 -0.00126 -0.00123 -1.83812 D38 0.08171 0.02971 0.00000 0.01857 0.01838 0.10009 D39 2.75137 0.02930 0.00000 -0.04984 -0.04956 2.70182 D40 1.29435 0.03856 0.00000 -0.00890 -0.00887 1.28549 D41 -3.07024 0.00291 0.00000 0.01093 0.01075 -3.05949 D42 -0.40057 0.00249 0.00000 -0.05748 -0.05719 -0.45776 Item Value Threshold Converged? Maximum Force 0.104339 0.000450 NO RMS Force 0.031793 0.000300 NO Maximum Displacement 0.087377 0.001800 NO RMS Displacement 0.035578 0.001200 NO Predicted change in Energy=-1.129432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793861 -0.141581 -0.586074 2 6 0 1.779933 0.443117 0.215164 3 6 0 0.806035 -0.267101 0.928617 4 6 0 -0.588585 0.518472 -0.979758 5 6 0 0.635885 1.087506 -1.349933 6 6 0 1.495296 0.588970 -2.362552 7 1 0 3.711588 0.401463 -0.757193 8 1 0 1.751774 1.517239 0.265552 9 1 0 0.961191 1.962706 -0.815851 10 1 0 1.148383 -0.241613 -2.959549 11 1 0 2.175560 1.265489 -2.858363 12 1 0 2.884367 -1.217861 -0.584652 13 1 0 0.418495 0.133702 1.851850 14 1 0 0.855147 -1.344902 0.933660 15 1 0 -0.963028 -0.348579 -1.501299 16 1 0 -1.387399 1.119036 -0.574241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418416 0.000000 3 C 2.502299 1.400680 0.000000 4 C 3.468659 2.653939 2.490780 0.000000 5 C 2.598268 2.042942 2.656257 1.400055 0.000000 6 C 2.318588 2.597482 3.469832 2.501929 1.418635 7 H 1.080000 2.162985 3.425080 4.307518 3.206548 8 H 2.136094 1.075672 2.125547 2.832952 2.009893 9 H 2.799911 2.010593 2.835363 2.124731 1.075659 10 H 2.889808 3.308552 3.903293 2.741233 2.149437 11 H 2.743253 3.206148 4.308788 3.424571 2.162786 12 H 1.080080 2.149029 2.741057 3.902864 3.309992 13 H 3.414912 2.151278 1.078513 3.029895 3.347897 14 H 2.741567 2.137400 1.078931 3.036066 3.343573 15 H 3.872299 3.331195 3.006778 1.078883 2.154477 16 H 4.367176 3.333469 2.998518 1.078530 2.167110 6 7 8 9 10 6 C 0.000000 7 H 2.743044 0.000000 8 H 2.798999 2.476254 0.000000 9 H 2.136517 3.163164 1.411699 0.000000 10 H 1.080103 3.440050 3.722757 3.080504 0.000000 11 H 1.079938 2.742416 3.162565 2.476421 1.826661 12 H 2.890516 1.826547 3.079998 3.723985 3.099490 13 H 4.373552 4.209901 2.491616 3.279696 4.880898 14 H 3.874877 3.750737 3.072810 3.743302 4.057131 15 H 2.768414 4.792525 3.738073 3.084558 2.568266 16 H 3.433505 5.152480 3.273870 2.507195 3.737814 11 12 13 14 15 11 H 0.000000 12 H 3.440814 0.000000 13 H 5.153090 3.720725 0.000000 14 H 4.789266 2.537547 1.794439 0.000000 15 H 3.781213 4.049486 3.658525 3.198038 0.000000 16 H 4.234777 4.869207 3.180888 3.657016 1.787014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146018 1.264978 -0.198014 2 6 0 1.019428 -0.002753 0.425471 3 6 0 1.255738 -1.234914 -0.197299 4 6 0 -1.234941 -1.257447 -0.196590 5 6 0 -1.023428 -0.021470 0.426127 6 6 0 -1.172472 1.243702 -0.198095 7 1 0 1.349799 2.134788 0.408868 8 1 0 0.703891 -0.015298 1.453747 9 1 0 -0.707748 -0.028306 1.454398 10 1 0 -1.562703 1.270451 -1.204885 11 1 0 -1.392500 2.109521 0.408708 12 1 0 1.536656 1.298900 -1.204406 13 1 0 1.627394 -2.065860 0.381139 14 1 0 1.626776 -1.237039 -1.210422 15 1 0 -1.570668 -1.297752 -1.221115 16 1 0 -1.552954 -2.121983 0.364366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3367912 3.8457081 2.3622846 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0204804545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004152 -0.000109 0.003490 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724320. 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) = -231.459192325 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.030506338 0.011166481 0.005271031 2 6 0.059125154 -0.069870259 0.116119699 3 6 0.065174614 0.011409305 -0.002504877 4 6 0.029206171 0.027915333 -0.044894992 5 6 -0.105389110 0.020797388 -0.104967750 6 6 -0.012562474 0.000784252 0.031042653 7 1 -0.008492451 0.001655253 -0.005533139 8 1 0.023968550 -0.019395833 0.031969726 9 1 -0.025636206 0.008401755 -0.035604405 10 1 0.004494345 0.000191812 0.005915132 11 1 0.002330190 -0.004508693 0.009130191 12 1 -0.003296380 0.004516925 -0.004685844 13 1 -0.015064078 0.009692689 -0.014168793 14 1 -0.003837174 0.001830070 -0.008046134 15 1 0.008287405 -0.002345106 0.002875246 16 1 0.012197782 -0.002241371 0.018082258 ------------------------------------------------------------------- Cartesian Forces: Max 0.116119699 RMS 0.035389259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091942277 RMS 0.027420533 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 --- -0.15600 0.00743 0.01811 0.01925 0.01990 Eigenvalues --- 0.03313 0.03653 0.03969 0.04956 0.04991 Eigenvalues --- 0.05132 0.05426 0.05445 0.05978 0.07378 Eigenvalues --- 0.07673 0.07747 0.07960 0.08148 0.08554 Eigenvalues --- 0.08681 0.10306 0.10831 0.12305 0.15976 Eigenvalues --- 0.15998 0.17540 0.21738 0.35871 0.36029 Eigenvalues --- 0.36029 0.36032 0.36034 0.36052 0.36055 Eigenvalues --- 0.36058 0.36065 0.36366 0.36857 0.38899 Eigenvalues --- 0.41452 0.436341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D42 D39 1 0.56740 -0.56543 -0.17708 0.17704 0.17704 D4 D17 D20 D35 D36 1 -0.17695 -0.17664 -0.17657 0.16324 0.16299 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06548 -0.06548 -0.02878 -0.15600 2 R2 -0.56740 0.56740 -0.00001 0.00743 3 R3 0.00415 -0.00415 0.00005 0.01811 4 R4 0.00341 -0.00341 0.00013 0.01925 5 R5 -0.06531 0.06531 -0.01018 0.01990 6 R6 0.00009 -0.00009 -0.00008 0.03313 7 R7 0.56543 -0.56543 -0.02418 0.03653 8 R8 -0.00409 0.00409 -0.00036 0.03969 9 R9 -0.00340 0.00340 0.03450 0.04956 10 R10 -0.06510 0.06510 0.03923 0.04991 11 R11 -0.00339 0.00339 -0.03143 0.05132 12 R12 -0.00412 0.00412 0.00311 0.05426 13 R13 0.06550 -0.06550 0.03097 0.05445 14 R14 0.00007 -0.00007 -0.00383 0.05978 15 R15 0.00343 -0.00343 0.00047 0.07378 16 R16 0.00412 -0.00412 -0.00084 0.07673 17 A1 0.11021 -0.11021 -0.00618 0.07747 18 A2 -0.03382 0.03382 -0.00083 0.07960 19 A3 -0.03728 0.03728 -0.00542 0.08148 20 A4 0.05269 -0.05269 -0.00213 0.08554 21 A5 0.01739 -0.01739 -0.00081 0.08681 22 A6 -0.02439 0.02439 -0.00378 0.10306 23 A7 -0.00041 0.00041 -0.07323 0.10831 24 A8 -0.01277 0.01277 -0.00047 0.12305 25 A9 0.01317 -0.01317 0.00153 0.15976 26 A10 -0.11052 0.11052 0.00008 0.15998 27 A11 0.04281 -0.04281 -0.00009 0.17540 28 A12 0.03516 -0.03516 0.04060 0.21738 29 A13 -0.05275 0.05275 0.00411 0.35871 30 A14 -0.01538 0.01538 -0.00203 0.36029 31 A15 0.02854 -0.02854 -0.00106 0.36029 32 A16 -0.11092 0.11092 -0.00260 0.36032 33 A17 0.00087 -0.00087 0.00062 0.36034 34 A18 -0.03637 0.03637 -0.00104 0.36052 35 A19 0.01884 -0.01884 -0.00214 0.36055 36 A20 0.02675 -0.02675 -0.00142 0.36058 37 A21 0.02871 -0.02871 -0.00426 0.36065 38 A22 -0.00045 0.00045 -0.00009 0.36366 39 A23 0.01320 -0.01320 -0.02212 0.36857 40 A24 -0.01275 0.01275 -0.00125 0.38899 41 A25 0.11017 -0.11017 0.00011 0.41452 42 A26 0.01741 -0.01741 -0.05743 0.43634 43 A27 0.05261 -0.05261 0.000001000.00000 44 A28 -0.03736 0.03736 0.000001000.00000 45 A29 -0.03369 0.03369 0.000001000.00000 46 A30 -0.02437 0.02437 0.000001000.00000 47 D1 0.05564 -0.05564 0.000001000.00000 48 D2 0.05551 -0.05551 0.000001000.00000 49 D3 0.17708 -0.17708 0.000001000.00000 50 D4 0.17695 -0.17695 0.000001000.00000 51 D5 -0.01912 0.01912 0.000001000.00000 52 D6 -0.01925 0.01925 0.000001000.00000 53 D7 -0.00003 0.00003 0.000001000.00000 54 D8 -0.00407 0.00407 0.000001000.00000 55 D9 -0.01516 0.01516 0.000001000.00000 56 D10 0.01533 -0.01533 0.000001000.00000 57 D11 0.01129 -0.01129 0.000001000.00000 58 D12 0.00020 -0.00020 0.000001000.00000 59 D13 0.00419 -0.00419 0.000001000.00000 60 D14 0.00015 -0.00015 0.000001000.00000 61 D15 -0.01094 0.01094 0.000001000.00000 62 D16 0.05549 -0.05549 0.000001000.00000 63 D17 0.17664 -0.17664 0.000001000.00000 64 D18 -0.01911 0.01911 0.000001000.00000 65 D19 0.05541 -0.05541 0.000001000.00000 66 D20 0.17657 -0.17657 0.000001000.00000 67 D21 -0.01918 0.01918 0.000001000.00000 68 D22 -0.00002 0.00002 0.000001000.00000 69 D23 -0.01184 0.01184 0.000001000.00000 70 D24 0.00215 -0.00215 0.000001000.00000 71 D25 0.00968 -0.00968 0.000001000.00000 72 D26 -0.00214 0.00214 0.000001000.00000 73 D27 0.01185 -0.01185 0.000001000.00000 74 D28 -0.00112 0.00112 0.000001000.00000 75 D29 -0.01294 0.01294 0.000001000.00000 76 D30 0.00105 -0.00105 0.000001000.00000 77 D31 -0.05530 0.05530 0.000001000.00000 78 D32 -0.05505 0.05505 0.000001000.00000 79 D33 0.00568 -0.00568 0.000001000.00000 80 D34 0.00593 -0.00593 0.000001000.00000 81 D35 -0.16324 0.16324 0.000001000.00000 82 D36 -0.16299 0.16299 0.000001000.00000 83 D37 -0.05584 0.05584 0.000001000.00000 84 D38 0.01896 -0.01896 0.000001000.00000 85 D39 -0.17704 0.17704 0.000001000.00000 86 D40 -0.05584 0.05584 0.000001000.00000 87 D41 0.01896 -0.01896 0.000001000.00000 88 D42 -0.17704 0.17704 0.000001000.00000 RFO step: Lambda0=5.139428713D-03 Lambda=-8.27232057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.06907644 RMS(Int)= 0.00303503 Iteration 2 RMS(Cart)= 0.00399216 RMS(Int)= 0.00044865 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00044861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68042 -0.04094 0.00000 -0.03089 -0.03089 2.64953 R2 4.38150 0.06299 0.00000 0.21802 0.21803 4.59953 R3 2.04090 -0.00551 0.00000 -0.00399 -0.00399 2.03692 R4 2.04106 -0.00478 0.00000 -0.00344 -0.00344 2.03762 R5 2.64690 -0.07091 0.00000 -0.03014 -0.03014 2.61676 R6 2.03273 -0.01850 0.00000 -0.01172 -0.01172 2.02101 R7 4.70689 0.09194 0.00000 0.09615 0.09614 4.80303 R8 2.03809 -0.00311 0.00000 -0.00146 -0.00146 2.03664 R9 2.03888 -0.00204 0.00000 -0.00088 -0.00088 2.03801 R10 2.64572 -0.07415 0.00000 -0.03187 -0.03188 2.61384 R11 2.03879 -0.00238 0.00000 -0.00110 -0.00110 2.03770 R12 2.03813 -0.00348 0.00000 -0.00169 -0.00169 2.03644 R13 2.68083 -0.04102 0.00000 -0.03090 -0.03090 2.64993 R14 2.03270 -0.01860 0.00000 -0.01178 -0.01178 2.02092 R15 2.04110 -0.00486 0.00000 -0.00349 -0.00349 2.03761 R16 2.04079 -0.00555 0.00000 -0.00401 -0.00401 2.03678 A1 1.47321 0.03684 0.00000 0.04164 0.04091 1.51412 A2 2.08249 -0.00407 0.00000 0.00008 -0.00020 2.08229 A3 2.06000 -0.00623 0.00000 -0.00267 -0.00178 2.05822 A4 1.76816 0.01000 0.00000 0.00528 0.00543 1.77359 A5 1.94112 -0.04123 0.00000 -0.05789 -0.05787 1.88325 A6 2.01535 0.00720 0.00000 0.00875 0.00826 2.02361 A7 2.18430 0.03681 0.00000 0.02710 0.02698 2.21128 A8 2.04519 -0.01732 0.00000 -0.01067 -0.01103 2.03416 A9 2.05360 -0.01980 0.00000 -0.01700 -0.01735 2.03625 A10 1.40922 0.02888 0.00000 0.06507 0.06438 1.47360 A11 2.09144 -0.00412 0.00000 -0.01028 -0.01126 2.08018 A12 2.06832 -0.00571 0.00000 -0.01150 -0.01031 2.05802 A13 1.91502 0.00752 0.00000 0.01181 0.01224 1.92726 A14 1.92211 -0.04118 0.00000 -0.05369 -0.05365 1.86846 A15 1.96448 0.01178 0.00000 0.00776 0.00737 1.97185 A16 1.41119 0.03010 0.00000 0.06588 0.06520 1.47639 A17 1.88729 -0.04160 0.00000 -0.05609 -0.05601 1.83127 A18 1.87784 0.00728 0.00000 0.01002 0.01051 1.88835 A19 2.09712 -0.00642 0.00000 -0.01050 -0.00933 2.08780 A20 2.11865 -0.00508 0.00000 -0.00970 -0.01068 2.10797 A21 1.95218 0.01218 0.00000 0.00863 0.00826 1.96044 A22 2.18429 0.03626 0.00000 0.02640 0.02626 2.21054 A23 2.05320 -0.01970 0.00000 -0.01687 -0.01721 2.03599 A24 2.04556 -0.01691 0.00000 -0.01019 -0.01054 2.03503 A25 1.47376 0.03746 0.00000 0.04235 0.04163 1.51538 A26 1.94022 -0.04161 0.00000 -0.05838 -0.05837 1.88185 A27 1.76844 0.00980 0.00000 0.00511 0.00526 1.77370 A28 2.06031 -0.00615 0.00000 -0.00252 -0.00161 2.05869 A29 2.08193 -0.00426 0.00000 -0.00008 -0.00037 2.08156 A30 2.01560 0.00729 0.00000 0.00876 0.00825 2.02386 D1 1.84036 -0.05436 0.00000 -0.10607 -0.10629 1.73407 D2 -1.28583 -0.03020 0.00000 -0.06064 -0.06060 -1.34643 D3 -2.70019 -0.02251 0.00000 -0.07698 -0.07728 -2.77747 D4 0.45681 0.00165 0.00000 -0.03156 -0.03160 0.42521 D5 -0.09854 -0.02647 0.00000 -0.06215 -0.06222 -0.16076 D6 3.05846 -0.00230 0.00000 -0.01672 -0.01654 3.04192 D7 0.00047 0.00017 0.00000 0.00024 0.00023 0.00070 D8 -2.05837 -0.00373 0.00000 -0.00786 -0.00706 -2.06543 D9 2.07391 0.00237 0.00000 0.00756 0.00788 2.08180 D10 -2.07345 -0.00208 0.00000 -0.00709 -0.00743 -2.08088 D11 2.15090 -0.00598 0.00000 -0.01519 -0.01472 2.13618 D12 0.00000 0.00012 0.00000 0.00023 0.00022 0.00022 D13 2.05886 0.00381 0.00000 0.00800 0.00720 2.06606 D14 0.00002 -0.00008 0.00000 -0.00009 -0.00008 -0.00007 D15 -2.15088 0.00601 0.00000 0.01532 0.01486 -2.13603 D16 -1.80857 0.05712 0.00000 0.09393 0.09412 -1.71445 D17 2.59842 0.03262 0.00000 0.04464 0.04500 2.64342 D18 0.07558 0.02520 0.00000 0.06649 0.06645 0.14204 D19 1.31755 0.03287 0.00000 0.04836 0.04844 1.36599 D20 -0.55865 0.00837 0.00000 -0.00093 -0.00068 -0.55932 D21 -3.08148 0.00095 0.00000 0.02091 0.02077 -3.06071 D22 -0.00012 -0.00030 0.00000 -0.00034 -0.00033 -0.00045 D23 2.07441 0.00167 0.00000 0.00758 0.00640 2.08081 D24 -2.09730 -0.00318 0.00000 -0.00814 -0.00905 -2.10635 D25 2.06788 0.00462 0.00000 0.00963 0.01055 2.07843 D26 -2.14077 0.00659 0.00000 0.01755 0.01728 -2.12349 D27 -0.02929 0.00174 0.00000 0.00183 0.00183 -0.02746 D28 -2.04359 -0.00352 0.00000 -0.00922 -0.00804 -2.05163 D29 0.03094 -0.00155 0.00000 -0.00130 -0.00131 0.02963 D30 2.14242 -0.00640 0.00000 -0.01702 -0.01676 2.12566 D31 1.80631 -0.05757 0.00000 -0.09457 -0.09475 1.71156 D32 -1.31723 -0.03330 0.00000 -0.04907 -0.04914 -1.36637 D33 -0.03899 -0.02628 0.00000 -0.06652 -0.06649 -0.10547 D34 3.12066 -0.00201 0.00000 -0.02102 -0.02088 3.09979 D35 -2.64264 -0.03131 0.00000 -0.04404 -0.04440 -2.68705 D36 0.51701 -0.00705 0.00000 0.00147 0.00121 0.51821 D37 -1.83812 0.05454 0.00000 0.10649 0.10671 -1.73141 D38 0.10009 0.02657 0.00000 0.06241 0.06249 0.16258 D39 2.70182 0.02261 0.00000 0.07723 0.07753 2.77935 D40 1.28549 0.03035 0.00000 0.06110 0.06106 1.34655 D41 -3.05949 0.00237 0.00000 0.01702 0.01684 -3.04265 D42 -0.45776 -0.00159 0.00000 0.03184 0.03188 -0.42588 Item Value Threshold Converged? Maximum Force 0.091942 0.000450 NO RMS Force 0.027421 0.000300 NO Maximum Displacement 0.281027 0.001800 NO RMS Displacement 0.070984 0.001200 NO Predicted change in Energy=-9.104460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821983 -0.152923 -0.536106 2 6 0 1.847190 0.405600 0.302720 3 6 0 0.824356 -0.269855 0.946965 4 6 0 -0.598034 0.531905 -1.000853 5 6 0 0.571901 1.123819 -1.441415 6 6 0 1.458415 0.613807 -2.400776 7 1 0 3.742026 0.382546 -0.705343 8 1 0 1.864985 1.469089 0.414265 9 1 0 0.857364 2.036697 -0.963049 10 1 0 1.150662 -0.253256 -2.963027 11 1 0 2.135163 1.285853 -2.902826 12 1 0 2.884800 -1.227930 -0.591426 13 1 0 0.442033 0.118516 1.876764 14 1 0 0.830357 -1.347726 0.911641 15 1 0 -0.951258 -0.369211 -1.476204 16 1 0 -1.403437 1.129131 -0.605952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402069 0.000000 3 C 2.490719 1.384731 0.000000 4 C 3.518735 2.773874 2.541654 0.000000 5 C 2.740898 2.276885 2.776763 1.383187 0.000000 6 C 2.433965 2.739231 3.519980 2.489071 1.402282 7 H 1.077891 2.146421 3.415925 4.352672 3.337810 8 H 2.109496 1.069470 2.095376 2.991210 2.287974 9 H 2.972616 2.289630 2.994900 2.093803 1.069425 10 H 2.948445 3.403579 3.923619 2.743090 2.132277 11 H 2.853623 3.336660 4.354231 3.414133 2.146105 12 H 1.078261 2.131795 2.744081 3.923618 3.406274 13 H 3.399968 2.129436 1.077743 3.087605 3.469554 14 H 2.736805 2.116339 1.078467 3.038247 3.422310 15 H 3.894600 3.405322 3.005732 1.078303 2.133158 16 H 4.416188 3.451921 3.054795 1.077636 2.144758 6 7 8 9 10 6 C 0.000000 7 H 2.853568 0.000000 8 H 2.970061 2.440774 0.000000 9 H 2.110198 3.335251 1.798464 0.000000 10 H 1.078256 3.495218 3.857828 3.054476 0.000000 11 H 1.077816 2.868258 3.333116 2.441161 1.828038 12 H 2.949630 1.827963 3.053743 3.860879 3.095435 13 H 4.424443 4.198445 2.446986 3.452022 4.905502 14 H 3.900536 3.753172 3.041757 3.869046 4.038999 15 H 2.761826 4.815213 3.858036 3.053332 2.577238 16 H 3.417184 5.200294 3.440784 2.462197 3.740350 11 12 13 14 15 11 H 0.000000 12 H 3.496231 0.000000 13 H 5.203253 3.724512 0.000000 14 H 4.815435 2.548391 1.797811 0.000000 15 H 3.781597 4.029338 3.663541 3.135833 0.000000 16 H 4.221596 4.893355 3.254379 3.664389 1.790764 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209723 1.253018 -0.194961 2 6 0 1.136017 -0.003727 0.422256 3 6 0 1.275366 -1.236834 -0.192162 4 6 0 -1.266267 -1.247174 -0.191950 5 6 0 -1.140843 -0.014312 0.422481 6 6 0 -1.224215 1.241539 -0.195807 7 1 0 1.422510 2.123412 0.404193 8 1 0 0.896099 -0.011101 1.464442 9 1 0 -0.902344 -0.019888 1.464958 10 1 0 -1.554057 1.278960 -1.221692 11 1 0 -1.445716 2.109937 0.402950 12 1 0 1.541343 1.293473 -1.220162 13 1 0 1.654889 -2.068520 0.378620 14 1 0 1.591654 -1.254420 -1.223057 15 1 0 -1.543858 -1.298234 -1.232658 16 1 0 -1.599206 -2.108681 0.363258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3619378 3.5252089 2.2449912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7282032012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000774 0.000133 0.002334 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724085. 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) = -231.522819126 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.027960125 0.008283368 0.008455018 2 6 0.037800711 -0.038685263 0.053982341 3 6 0.037847319 0.001128136 -0.004433935 4 6 0.016205958 0.008408794 -0.025010193 5 6 -0.048160770 0.008280822 -0.060796363 6 6 -0.015121432 0.000876249 0.026636629 7 1 -0.007379882 0.001761337 -0.007251158 8 1 0.009126314 -0.001504136 0.011830816 9 1 -0.007541667 0.007777055 -0.010808208 10 1 0.005494449 -0.000915063 0.004116259 11 1 0.004225916 -0.004803301 0.008497581 12 1 -0.001758214 0.003101077 -0.005815008 13 1 -0.013946714 0.008738157 -0.012556002 14 1 -0.005455557 0.001497812 -0.006352212 15 1 0.005969349 -0.002222276 0.003483798 16 1 0.010654346 -0.001722766 0.016020638 ------------------------------------------------------------------- Cartesian Forces: Max 0.060796363 RMS 0.019311577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034807523 RMS 0.012533173 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17090 0.00682 0.01818 0.01930 0.02045 Eigenvalues --- 0.02868 0.03279 0.04380 0.05105 0.05420 Eigenvalues --- 0.05609 0.05707 0.05966 0.07080 0.07237 Eigenvalues --- 0.07740 0.07885 0.07928 0.08304 0.08320 Eigenvalues --- 0.08501 0.10261 0.12233 0.15916 0.15971 Eigenvalues --- 0.16175 0.17756 0.32568 0.35997 0.36028 Eigenvalues --- 0.36030 0.36031 0.36046 0.36052 0.36056 Eigenvalues --- 0.36058 0.36186 0.36366 0.39217 0.39670 Eigenvalues --- 0.41616 0.498821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D42 1 0.57131 -0.56876 -0.17541 0.17534 0.17476 D4 D17 D20 D35 D36 1 -0.17464 -0.17270 -0.17268 0.15964 0.15940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06574 -0.06574 -0.01253 -0.17090 2 R2 -0.57131 0.57131 0.00001 0.00682 3 R3 0.00419 -0.00419 -0.00003 0.01818 4 R4 0.00344 -0.00344 -0.00023 0.01930 5 R5 -0.06548 0.06548 -0.00047 0.02045 6 R6 0.00011 -0.00011 -0.01906 0.02868 7 R7 0.56876 -0.56876 0.00004 0.03279 8 R8 -0.00411 0.00411 -0.00035 0.04380 9 R9 -0.00342 0.00342 0.01202 0.05105 10 R10 -0.06522 0.06522 0.00195 0.05420 11 R11 -0.00341 0.00341 -0.00335 0.05609 12 R12 -0.00414 0.00414 0.00007 0.05707 13 R13 0.06576 -0.06576 -0.00275 0.05966 14 R14 0.00009 -0.00009 0.00136 0.07080 15 R15 0.00346 -0.00346 -0.00004 0.07237 16 R16 0.00416 -0.00416 0.00049 0.07740 17 A1 0.11024 -0.11024 0.00219 0.07885 18 A2 -0.03635 0.03635 -0.00445 0.07928 19 A3 -0.03466 0.03466 -0.00096 0.08304 20 A4 0.05264 -0.05264 -0.00100 0.08320 21 A5 0.01699 -0.01699 -0.00828 0.08501 22 A6 -0.02181 0.02181 0.00012 0.10261 23 A7 -0.00043 0.00043 -0.00019 0.12233 24 A8 -0.01264 0.01264 0.00816 0.15916 25 A9 0.01308 -0.01308 -0.00001 0.15971 26 A10 -0.11054 0.11054 -0.01935 0.16175 27 A11 0.04851 -0.04851 0.00020 0.17756 28 A12 0.03481 -0.03481 0.01404 0.32568 29 A13 -0.05326 0.05326 -0.00273 0.35997 30 A14 -0.01587 0.01587 -0.00119 0.36028 31 A15 0.02772 -0.02772 -0.00009 0.36030 32 A16 -0.11100 0.11100 -0.00135 0.36031 33 A17 0.00109 -0.00109 -0.00195 0.36046 34 A18 -0.03608 0.03608 -0.00047 0.36052 35 A19 0.01771 -0.01771 -0.00008 0.36056 36 A20 0.03158 -0.03158 -0.00090 0.36058 37 A21 0.02828 -0.02828 0.00138 0.36186 38 A22 -0.00043 0.00043 0.00002 0.36366 39 A23 0.01308 -0.01308 -0.00072 0.39217 40 A24 -0.01264 0.01264 -0.00318 0.39670 41 A25 0.11020 -0.11020 0.00028 0.41616 42 A26 0.01704 -0.01704 -0.04606 0.49882 43 A27 0.05252 -0.05252 0.000001000.00000 44 A28 -0.03475 0.03475 0.000001000.00000 45 A29 -0.03623 0.03623 0.000001000.00000 46 A30 -0.02176 0.02176 0.000001000.00000 47 D1 0.05515 -0.05515 0.000001000.00000 48 D2 0.05438 -0.05438 0.000001000.00000 49 D3 0.17541 -0.17541 0.000001000.00000 50 D4 0.17464 -0.17464 0.000001000.00000 51 D5 -0.01963 0.01963 0.000001000.00000 52 D6 -0.02041 0.02041 0.000001000.00000 53 D7 -0.00004 0.00004 0.000001000.00000 54 D8 -0.00219 0.00219 0.000001000.00000 55 D9 -0.01181 0.01181 0.000001000.00000 56 D10 0.01199 -0.01199 0.000001000.00000 57 D11 0.00984 -0.00984 0.000001000.00000 58 D12 0.00022 -0.00022 0.000001000.00000 59 D13 0.00228 -0.00228 0.000001000.00000 60 D14 0.00014 -0.00014 0.000001000.00000 61 D15 -0.00949 0.00949 0.000001000.00000 62 D16 0.05459 -0.05459 0.000001000.00000 63 D17 0.17270 -0.17270 0.000001000.00000 64 D18 -0.01939 0.01939 0.000001000.00000 65 D19 0.05457 -0.05457 0.000001000.00000 66 D20 0.17268 -0.17268 0.000001000.00000 67 D21 -0.01940 0.01940 0.000001000.00000 68 D22 -0.00004 0.00004 0.000001000.00000 69 D23 -0.00968 0.00968 0.000001000.00000 70 D24 0.00586 -0.00586 0.000001000.00000 71 D25 0.00572 -0.00572 0.000001000.00000 72 D26 -0.00392 0.00392 0.000001000.00000 73 D27 0.01162 -0.01162 0.000001000.00000 74 D28 -0.00307 0.00307 0.000001000.00000 75 D29 -0.01271 0.01271 0.000001000.00000 76 D30 0.00282 -0.00282 0.000001000.00000 77 D31 -0.05437 0.05437 0.000001000.00000 78 D32 -0.05413 0.05413 0.000001000.00000 79 D33 0.00601 -0.00601 0.000001000.00000 80 D34 0.00625 -0.00625 0.000001000.00000 81 D35 -0.15964 0.15964 0.000001000.00000 82 D36 -0.15940 0.15940 0.000001000.00000 83 D37 -0.05537 0.05537 0.000001000.00000 84 D38 0.01950 -0.01950 0.000001000.00000 85 D39 -0.17534 0.17534 0.000001000.00000 86 D40 -0.05479 0.05479 0.000001000.00000 87 D41 0.02008 -0.02008 0.000001000.00000 88 D42 -0.17476 0.17476 0.000001000.00000 RFO step: Lambda0=9.134937467D-04 Lambda=-1.82918659D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05929697 RMS(Int)= 0.00336004 Iteration 2 RMS(Cart)= 0.00348854 RMS(Int)= 0.00137439 Iteration 3 RMS(Cart)= 0.00001720 RMS(Int)= 0.00137433 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00137433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64953 -0.02945 0.00000 -0.02607 -0.02611 2.62342 R2 4.59953 0.01880 0.00000 0.00386 0.00361 4.60313 R3 2.03692 -0.00429 0.00000 -0.00693 -0.00693 2.02999 R4 2.03762 -0.00290 0.00000 -0.00386 -0.00386 2.03376 R5 2.61676 -0.03258 0.00000 -0.02245 -0.02252 2.59425 R6 2.02101 -0.00011 0.00000 0.01826 0.01826 2.03927 R7 4.80303 0.03098 0.00000 -0.08764 -0.08739 4.71564 R8 2.03664 -0.00274 0.00000 -0.00387 -0.00387 2.03277 R9 2.03801 -0.00132 0.00000 -0.00097 -0.00097 2.03703 R10 2.61384 -0.03481 0.00000 -0.02444 -0.02439 2.58945 R11 2.03770 -0.00163 0.00000 -0.00144 -0.00144 2.03625 R12 2.03644 -0.00305 0.00000 -0.00428 -0.00428 2.03216 R13 2.64993 -0.02944 0.00000 -0.02587 -0.02582 2.62410 R14 2.02092 -0.00021 0.00000 0.01813 0.01813 2.03905 R15 2.03761 -0.00298 0.00000 -0.00400 -0.00400 2.03361 R16 2.03678 -0.00430 0.00000 -0.00689 -0.00689 2.02988 A1 1.51412 0.01484 0.00000 0.03815 0.04140 1.55553 A2 2.08229 -0.00132 0.00000 0.01283 0.01271 2.09500 A3 2.05822 -0.00045 0.00000 0.02046 0.02029 2.07851 A4 1.77359 0.00177 0.00000 -0.05845 -0.06031 1.71329 A5 1.88325 -0.01995 0.00000 -0.05300 -0.05458 1.82867 A6 2.02361 0.00345 0.00000 0.00627 0.00289 2.02650 A7 2.21128 0.00398 0.00000 -0.05245 -0.05403 2.15726 A8 2.03416 -0.00267 0.00000 0.02287 0.02157 2.05573 A9 2.03625 -0.00202 0.00000 0.02460 0.02317 2.05942 A10 1.47360 0.01184 0.00000 0.05550 0.05881 1.53240 A11 2.08018 -0.00044 0.00000 0.01371 0.01421 2.09439 A12 2.05802 -0.00063 0.00000 0.01550 0.01586 2.07387 A13 1.92726 -0.00199 0.00000 -0.06621 -0.06904 1.85821 A14 1.86846 -0.02045 0.00000 -0.05406 -0.05560 1.81286 A15 1.97185 0.00724 0.00000 0.01355 0.00985 1.98170 A16 1.47639 0.01277 0.00000 0.05711 0.06038 1.53677 A17 1.83127 -0.02005 0.00000 -0.04818 -0.04924 1.78204 A18 1.88835 -0.00131 0.00000 -0.05935 -0.06178 1.82657 A19 2.08780 -0.00194 0.00000 0.00462 0.00497 2.09276 A20 2.10797 -0.00196 0.00000 0.00261 0.00310 2.11107 A21 1.96044 0.00771 0.00000 0.01868 0.01639 1.97683 A22 2.21054 0.00366 0.00000 -0.05345 -0.05503 2.15552 A23 2.03599 -0.00198 0.00000 0.02484 0.02347 2.05946 A24 2.03503 -0.00243 0.00000 0.02348 0.02224 2.05726 A25 1.51538 0.01517 0.00000 0.03866 0.04203 1.55742 A26 1.88185 -0.02020 0.00000 -0.05371 -0.05530 1.82655 A27 1.77370 0.00167 0.00000 -0.05869 -0.06064 1.71306 A28 2.05869 -0.00036 0.00000 0.02056 0.02033 2.07902 A29 2.08156 -0.00143 0.00000 0.01302 0.01295 2.09451 A30 2.02386 0.00349 0.00000 0.00622 0.00280 2.02665 D1 1.73407 -0.02621 0.00000 -0.10942 -0.10873 1.62535 D2 -1.34643 -0.01165 0.00000 -0.00906 -0.00916 -1.35559 D3 -2.77747 -0.01592 0.00000 -0.15439 -0.15372 -2.93119 D4 0.42521 -0.00136 0.00000 -0.05403 -0.05415 0.37106 D5 -0.16076 -0.01147 0.00000 -0.07214 -0.07200 -0.23276 D6 3.04192 0.00309 0.00000 0.02822 0.02757 3.06949 D7 0.00070 0.00012 0.00000 0.00049 0.00044 0.00115 D8 -2.06543 -0.00235 0.00000 -0.02825 -0.02729 -2.09271 D9 2.08180 0.00184 0.00000 0.01869 0.01759 2.09939 D10 -2.08088 -0.00165 0.00000 -0.01746 -0.01644 -2.09731 D11 2.13618 -0.00413 0.00000 -0.04621 -0.04417 2.09201 D12 0.00022 0.00007 0.00000 0.00073 0.00071 0.00093 D13 2.06606 0.00244 0.00000 0.02913 0.02814 2.09420 D14 -0.00007 -0.00003 0.00000 0.00039 0.00041 0.00034 D15 -2.13603 0.00417 0.00000 0.04733 0.04529 -2.09074 D16 -1.71445 0.02748 0.00000 0.10211 0.10065 -1.61380 D17 2.64342 0.02318 0.00000 0.14578 0.14482 2.78824 D18 0.14204 0.01047 0.00000 0.07076 0.07040 0.21244 D19 1.36599 0.01288 0.00000 0.00158 0.00083 1.36682 D20 -0.55932 0.00858 0.00000 0.04526 0.04499 -0.51433 D21 -3.06071 -0.00413 0.00000 -0.02977 -0.02942 -3.09013 D22 -0.00045 -0.00016 0.00000 -0.00034 -0.00031 -0.00076 D23 2.08081 0.00024 0.00000 0.01690 0.01619 2.09700 D24 -2.10635 -0.00214 0.00000 -0.01668 -0.01566 -2.12201 D25 2.07843 0.00359 0.00000 0.02865 0.02726 2.10570 D26 -2.12349 0.00399 0.00000 0.04589 0.04377 -2.07972 D27 -0.02746 0.00161 0.00000 0.01231 0.01192 -0.01555 D28 -2.05163 -0.00197 0.00000 -0.03025 -0.02914 -2.08076 D29 0.02963 -0.00157 0.00000 -0.01301 -0.01263 0.01700 D30 2.12566 -0.00396 0.00000 -0.04659 -0.04449 2.08117 D31 1.71156 -0.02773 0.00000 -0.10277 -0.10128 1.61027 D32 -1.36637 -0.01315 0.00000 -0.00365 -0.00291 -1.36928 D33 -0.10547 -0.01174 0.00000 -0.07964 -0.07937 -0.18484 D34 3.09979 0.00283 0.00000 0.01948 0.01900 3.11879 D35 -2.68705 -0.02184 0.00000 -0.13783 -0.13673 -2.82377 D36 0.51821 -0.00726 0.00000 -0.03871 -0.03835 0.47986 D37 -1.73141 0.02634 0.00000 0.10998 0.10921 -1.62219 D38 0.16258 0.01151 0.00000 0.07221 0.07206 0.23463 D39 2.77935 0.01601 0.00000 0.15491 0.15419 2.93354 D40 1.34655 0.01178 0.00000 0.01095 0.01100 1.35755 D41 -3.04265 -0.00305 0.00000 -0.02682 -0.02616 -3.06881 D42 -0.42588 0.00145 0.00000 0.05588 0.05597 -0.36990 Item Value Threshold Converged? Maximum Force 0.034808 0.000450 NO RMS Force 0.012533 0.000300 NO Maximum Displacement 0.156790 0.001800 NO RMS Displacement 0.060746 0.001200 NO Predicted change in Energy=-2.793674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.800446 -0.150936 -0.518523 2 6 0 1.889199 0.422895 0.357602 3 6 0 0.836903 -0.260534 0.914577 4 6 0 -0.560899 0.526179 -0.997047 5 6 0 0.544933 1.178022 -1.476524 6 6 0 1.433295 0.615175 -2.383316 7 1 0 3.706082 0.369488 -0.769409 8 1 0 1.926929 1.492815 0.493174 9 1 0 0.818035 2.116218 -1.018830 10 1 0 1.152006 -0.284581 -2.902344 11 1 0 2.168113 1.230687 -2.868108 12 1 0 2.826344 -1.222132 -0.619079 13 1 0 0.367489 0.110417 1.808537 14 1 0 0.811094 -1.334748 0.828671 15 1 0 -0.873676 -0.402385 -1.445409 16 1 0 -1.367788 1.069482 -0.538594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388254 0.000000 3 C 2.433371 1.372816 0.000000 4 C 3.462096 2.801557 2.495411 0.000000 5 C 2.787693 2.396098 2.805718 1.370278 0.000000 6 C 2.435873 2.785220 3.463907 2.430324 1.388616 7 H 1.074226 2.138708 3.385990 4.275921 3.338652 8 H 2.118603 1.079134 2.107124 3.056865 2.426667 9 H 3.052908 2.430905 3.063882 2.104794 1.079019 10 H 2.901348 3.416318 3.829982 2.687291 2.130893 11 H 2.798085 3.336994 4.278384 3.383003 2.138689 12 H 1.076217 2.130320 2.689730 3.830518 3.420641 13 H 3.376803 2.125666 1.075694 2.984303 3.458742 14 H 2.678407 2.115071 1.077952 2.945957 3.420348 15 H 3.797567 3.400796 2.918173 1.077539 2.123936 16 H 4.343270 3.439361 2.956570 1.075373 2.133072 6 7 8 9 10 6 C 0.000000 7 H 2.798324 0.000000 8 H 3.047642 2.453847 0.000000 9 H 2.119787 3.384389 1.975963 0.000000 10 H 1.076139 3.391243 3.910139 3.069691 0.000000 11 H 1.074167 2.740721 3.380103 2.454935 1.824742 12 H 2.903242 1.824772 3.068711 3.916336 2.982568 13 H 4.354579 4.226006 2.464357 3.495745 4.792066 14 H 3.808700 3.720112 3.058227 3.914393 3.890957 15 H 2.690208 4.693288 3.897855 3.063857 2.497985 16 H 3.384592 5.127126 3.478349 2.470649 3.710817 11 12 13 14 15 11 H 0.000000 12 H 3.392304 0.000000 13 H 5.135004 3.703373 0.000000 14 H 4.699908 2.483927 1.801506 0.000000 15 H 3.734097 3.878783 3.520173 2.979797 0.000000 16 H 4.237360 4.780033 3.072460 3.520974 1.798013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209829 1.225235 -0.200912 2 6 0 1.195486 -0.000197 0.451284 3 6 0 1.254154 -1.207731 -0.199135 4 6 0 -1.241227 -1.219848 -0.199564 5 6 0 -1.200570 -0.014370 0.450691 6 6 0 -1.225998 1.210425 -0.203133 7 1 0 1.356366 2.130438 0.358638 8 1 0 0.983004 -0.004504 1.509284 9 1 0 -0.992921 -0.016739 1.509538 10 1 0 -1.497488 1.242896 -1.243956 11 1 0 -1.384305 2.114276 0.355285 12 1 0 1.485021 1.261367 -1.240723 13 1 0 1.563287 -2.090417 0.332297 14 1 0 1.512805 -1.222400 -1.245493 15 1 0 -1.466807 -1.254885 -1.252643 16 1 0 -1.509004 -2.121122 0.322382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4581476 3.4851329 2.2753725 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3891502891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000139 0.000126 -0.000369 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724199. 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) = -231.553196209 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.016994478 0.012409717 0.001015485 2 6 0.029172726 -0.026190234 0.028636630 3 6 0.012754826 0.001580086 0.001955577 4 6 0.001798761 0.003356034 -0.005067723 5 6 -0.023247559 0.003431333 -0.043456024 6 6 -0.002842206 0.004725954 0.020476217 7 1 -0.003742976 0.001309618 -0.004494012 8 1 0.006479879 -0.007034495 0.008041854 9 1 -0.006988030 0.000531901 -0.010450445 10 1 0.003321831 -0.000830608 0.003541195 11 1 0.002973526 -0.002490894 0.004596428 12 1 -0.002042200 0.002185893 -0.003850971 13 1 -0.009944903 0.006812460 -0.009700154 14 1 -0.003290345 0.002249051 -0.005383239 15 1 0.004925911 -0.000861419 0.002572763 16 1 0.007665238 -0.001184400 0.011566420 ------------------------------------------------------------------- Cartesian Forces: Max 0.043456024 RMS 0.011941564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019794473 RMS 0.008077396 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22111 0.00648 0.01251 0.01814 0.01967 Eigenvalues --- 0.02244 0.03484 0.04506 0.05420 0.05712 Eigenvalues --- 0.05758 0.05948 0.06435 0.07247 0.07340 Eigenvalues --- 0.07617 0.07851 0.08083 0.08114 0.08317 Eigenvalues --- 0.08515 0.09979 0.12605 0.15766 0.15779 Eigenvalues --- 0.16240 0.17595 0.32549 0.36024 0.36029 Eigenvalues --- 0.36031 0.36032 0.36052 0.36054 0.36058 Eigenvalues --- 0.36061 0.36366 0.38997 0.39310 0.40550 Eigenvalues --- 0.41486 0.496201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.56471 -0.55870 -0.19017 -0.19009 0.17862 R10 D17 D35 D20 D36 1 0.17752 -0.14667 0.14094 -0.14040 0.13435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06494 -0.19009 -0.00244 -0.22111 2 R2 -0.56809 0.56471 -0.00011 0.00648 3 R3 0.00406 0.00082 -0.03429 0.01251 4 R4 0.00336 0.00079 -0.00005 0.01814 5 R5 -0.06654 0.17862 0.00004 0.01967 6 R6 0.00005 -0.01835 0.01357 0.02244 7 R7 0.57108 -0.55870 -0.00004 0.03484 8 R8 -0.00421 0.00261 -0.00016 0.04506 9 R9 -0.00347 -0.00081 -0.01819 0.05420 10 R10 -0.06608 0.17752 0.00278 0.05712 11 R11 -0.00347 -0.00121 -0.00113 0.05758 12 R12 -0.00425 0.00198 -0.00010 0.05948 13 R13 0.06512 -0.19017 -0.00044 0.06435 14 R14 0.00003 -0.01868 0.00233 0.07247 15 R15 0.00337 0.00070 0.00181 0.07340 16 R16 0.00403 0.00058 0.00022 0.07617 17 A1 0.11107 -0.11106 0.00738 0.07851 18 A2 -0.03161 0.02276 -0.00004 0.08083 19 A3 -0.03012 0.02909 0.00011 0.08114 20 A4 0.04814 0.00085 -0.00403 0.08317 21 A5 0.01621 -0.02462 -0.00538 0.08515 22 A6 -0.01475 0.00704 0.00007 0.09979 23 A7 -0.00031 0.04195 -0.00010 0.12605 24 A8 -0.01277 -0.02389 0.00789 0.15766 25 A9 0.01290 -0.01688 0.00491 0.15779 26 A10 -0.10809 0.11096 -0.02184 0.16240 27 A11 0.04472 -0.03654 0.00008 0.17595 28 A12 0.03146 -0.03478 0.02034 0.32549 29 A13 -0.04959 0.02082 -0.00309 0.36024 30 A14 -0.01944 0.00683 -0.00026 0.36029 31 A15 0.02091 -0.00564 -0.00090 0.36031 32 A16 -0.10909 0.10784 -0.00016 0.36032 33 A17 -0.00241 -0.00043 -0.00028 0.36052 34 A18 -0.03257 0.01459 -0.00131 0.36054 35 A19 0.01513 -0.02564 -0.00026 0.36058 36 A20 0.02862 -0.02751 -0.00225 0.36061 37 A21 0.02577 -0.00695 0.00002 0.36366 38 A22 -0.00027 0.04197 -0.01458 0.38997 39 A23 0.01289 -0.01713 -0.00017 0.39310 40 A24 -0.01282 -0.02361 -0.00537 0.40550 41 A25 0.11127 -0.10812 -0.00050 0.41486 42 A26 0.01625 -0.02466 -0.05188 0.49620 43 A27 0.04781 -0.00139 0.000001000.00000 44 A28 -0.03027 0.02813 0.000001000.00000 45 A29 -0.03144 0.02304 0.000001000.00000 46 A30 -0.01463 0.00736 0.000001000.00000 47 D1 0.05629 -0.05741 0.000001000.00000 48 D2 0.05654 -0.06426 0.000001000.00000 49 D3 0.17437 -0.11945 0.000001000.00000 50 D4 0.17462 -0.12629 0.000001000.00000 51 D5 -0.02188 0.03061 0.000001000.00000 52 D6 -0.02163 0.02377 0.000001000.00000 53 D7 -0.00011 -0.00053 0.000001000.00000 54 D8 -0.00348 0.00528 0.000001000.00000 55 D9 -0.01112 0.00562 0.000001000.00000 56 D10 0.01127 -0.00617 0.000001000.00000 57 D11 0.00790 -0.00036 0.000001000.00000 58 D12 0.00026 -0.00002 0.000001000.00000 59 D13 0.00349 -0.00632 0.000001000.00000 60 D14 0.00012 -0.00051 0.000001000.00000 61 D15 -0.00752 -0.00017 0.000001000.00000 62 D16 0.06142 -0.06183 0.000001000.00000 63 D17 0.17685 -0.14667 0.000001000.00000 64 D18 -0.01799 0.00437 0.000001000.00000 65 D19 0.05896 -0.05556 0.000001000.00000 66 D20 0.17439 -0.14040 0.000001000.00000 67 D21 -0.02045 0.01064 0.000001000.00000 68 D22 -0.00009 -0.00045 0.000001000.00000 69 D23 -0.00967 -0.00219 0.000001000.00000 70 D24 0.00525 -0.00442 0.000001000.00000 71 D25 0.00573 -0.00052 0.000001000.00000 72 D26 -0.00385 -0.00225 0.000001000.00000 73 D27 0.01107 -0.00449 0.000001000.00000 74 D28 -0.00256 0.00588 0.000001000.00000 75 D29 -0.01213 0.00415 0.000001000.00000 76 D30 0.00278 0.00191 0.000001000.00000 77 D31 -0.06131 0.06133 0.000001000.00000 78 D32 -0.05869 0.05473 0.000001000.00000 79 D33 0.00353 0.00151 0.000001000.00000 80 D34 0.00615 -0.00509 0.000001000.00000 81 D35 -0.16265 0.14094 0.000001000.00000 82 D36 -0.16003 0.13435 0.000001000.00000 83 D37 -0.05667 0.05546 0.000001000.00000 84 D38 0.02173 -0.03114 0.000001000.00000 85 D39 -0.17438 0.11827 0.000001000.00000 86 D40 -0.05706 0.06260 0.000001000.00000 87 D41 0.02134 -0.02401 0.000001000.00000 88 D42 -0.17477 0.12541 0.000001000.00000 RFO step: Lambda0=2.691101955D-05 Lambda=-3.96123520D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.07453344 RMS(Int)= 0.00356444 Iteration 2 RMS(Cart)= 0.00426522 RMS(Int)= 0.00136015 Iteration 3 RMS(Cart)= 0.00001960 RMS(Int)= 0.00136006 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00136006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62342 -0.01707 0.00000 -0.01322 -0.01323 2.61019 R2 4.60313 0.00834 0.00000 -0.09980 -0.09965 4.50348 R3 2.02999 -0.00147 0.00000 -0.00197 -0.00197 2.02802 R4 2.03376 -0.00187 0.00000 -0.00442 -0.00442 2.02934 R5 2.59425 -0.01029 0.00000 0.00235 0.00231 2.59656 R6 2.03927 -0.00574 0.00000 -0.00634 -0.00634 2.03293 R7 4.71564 0.01313 0.00000 -0.14641 -0.14656 4.56908 R8 2.03277 -0.00137 0.00000 -0.00264 -0.00264 2.03013 R9 2.03703 -0.00173 0.00000 -0.00499 -0.00499 2.03205 R10 2.58945 -0.00998 0.00000 0.00675 0.00678 2.59623 R11 2.03625 -0.00176 0.00000 -0.00469 -0.00469 2.03156 R12 2.03216 -0.00142 0.00000 -0.00237 -0.00237 2.02979 R13 2.62410 -0.01712 0.00000 -0.01315 -0.01313 2.61097 R14 2.03905 -0.00574 0.00000 -0.00619 -0.00619 2.03286 R15 2.03361 -0.00188 0.00000 -0.00440 -0.00440 2.02921 R16 2.02988 -0.00147 0.00000 -0.00187 -0.00187 2.02801 A1 1.55553 0.01099 0.00000 0.06121 0.06329 1.61881 A2 2.09500 -0.00036 0.00000 0.01313 0.01322 2.10822 A3 2.07851 -0.00058 0.00000 0.00289 0.00390 2.08241 A4 1.71329 0.00189 0.00000 -0.03233 -0.03406 1.67923 A5 1.82867 -0.01521 0.00000 -0.07839 -0.07938 1.74929 A6 2.02650 0.00185 0.00000 0.00551 0.00284 2.02934 A7 2.15726 0.00623 0.00000 -0.02549 -0.02648 2.13078 A8 2.05573 -0.00418 0.00000 0.00497 0.00377 2.05950 A9 2.05942 -0.00337 0.00000 0.00841 0.00712 2.06654 A10 1.53240 0.01026 0.00000 0.07146 0.07320 1.60560 A11 2.09439 -0.00006 0.00000 0.01683 0.01782 2.11221 A12 2.07387 -0.00080 0.00000 0.00375 0.00501 2.07888 A13 1.85821 -0.00269 0.00000 -0.06969 -0.07180 1.78642 A14 1.81286 -0.01582 0.00000 -0.08311 -0.08432 1.72854 A15 1.98170 0.00497 0.00000 0.02275 0.01724 1.99894 A16 1.53677 0.01023 0.00000 0.07088 0.07251 1.60927 A17 1.78204 -0.01502 0.00000 -0.07357 -0.07431 1.70773 A18 1.82657 -0.00168 0.00000 -0.05889 -0.06053 1.76604 A19 2.09276 -0.00157 0.00000 -0.00477 -0.00358 2.08919 A20 2.11107 -0.00088 0.00000 0.00831 0.00918 2.12025 A21 1.97683 0.00507 0.00000 0.02370 0.02004 1.99686 A22 2.15552 0.00606 0.00000 -0.02569 -0.02672 2.12880 A23 2.05946 -0.00323 0.00000 0.00940 0.00812 2.06759 A24 2.05726 -0.00417 0.00000 0.00409 0.00291 2.06017 A25 1.55742 0.01115 0.00000 0.06129 0.06340 1.62081 A26 1.82655 -0.01539 0.00000 -0.07915 -0.08010 1.74645 A27 1.71306 0.00191 0.00000 -0.03155 -0.03333 1.67973 A28 2.07902 -0.00055 0.00000 0.00241 0.00338 2.08240 A29 2.09451 -0.00040 0.00000 0.01360 0.01371 2.10822 A30 2.02665 0.00185 0.00000 0.00544 0.00279 2.02944 D1 1.62535 -0.01928 0.00000 -0.12685 -0.12642 1.49893 D2 -1.35559 -0.00917 0.00000 -0.03822 -0.03833 -1.39392 D3 -2.93119 -0.01071 0.00000 -0.12762 -0.12689 -3.05808 D4 0.37106 -0.00060 0.00000 -0.03898 -0.03880 0.33227 D5 -0.23276 -0.00797 0.00000 -0.07206 -0.07205 -0.30481 D6 3.06949 0.00214 0.00000 0.01657 0.01604 3.08554 D7 0.00115 0.00004 0.00000 -0.00026 -0.00030 0.00084 D8 -2.09271 -0.00059 0.00000 -0.01009 -0.00864 -2.10135 D9 2.09939 0.00153 0.00000 0.02105 0.02038 2.11977 D10 -2.09731 -0.00145 0.00000 -0.02103 -0.02040 -2.11771 D11 2.09201 -0.00207 0.00000 -0.03087 -0.02873 2.06328 D12 0.00093 0.00004 0.00000 0.00028 0.00029 0.00122 D13 2.09420 0.00064 0.00000 0.01033 0.00883 2.10303 D14 0.00034 0.00001 0.00000 0.00050 0.00049 0.00083 D15 -2.09074 0.00213 0.00000 0.03164 0.02951 -2.06123 D16 -1.61380 0.01966 0.00000 0.12246 0.12198 -1.49181 D17 2.78824 0.01671 0.00000 0.15868 0.15816 2.94640 D18 0.21244 0.00718 0.00000 0.06753 0.06719 0.27963 D19 1.36682 0.00946 0.00000 0.03335 0.03325 1.40007 D20 -0.51433 0.00651 0.00000 0.06957 0.06943 -0.44490 D21 -3.09013 -0.00302 0.00000 -0.02158 -0.02154 -3.11167 D22 -0.00076 -0.00006 0.00000 -0.00005 -0.00002 -0.00078 D23 2.09700 -0.00062 0.00000 0.00494 0.00337 2.10037 D24 -2.12201 -0.00187 0.00000 -0.02187 -0.02041 -2.14242 D25 2.10570 0.00282 0.00000 0.03145 0.02943 2.13513 D26 -2.07972 0.00226 0.00000 0.03645 0.03282 -2.04691 D27 -0.01555 0.00101 0.00000 0.00964 0.00904 -0.00651 D28 -2.08076 -0.00043 0.00000 -0.01481 -0.01263 -2.09339 D29 0.01700 -0.00100 0.00000 -0.00981 -0.00924 0.00776 D30 2.08117 -0.00224 0.00000 -0.03663 -0.03302 2.04815 D31 1.61027 -0.01979 0.00000 -0.12268 -0.12220 1.48808 D32 -1.36928 -0.00957 0.00000 -0.03357 -0.03345 -1.40273 D33 -0.18484 -0.00822 0.00000 -0.07831 -0.07808 -0.26292 D34 3.11879 0.00201 0.00000 0.01079 0.01067 3.12946 D35 -2.82377 -0.01561 0.00000 -0.14715 -0.14659 -2.97036 D36 0.47986 -0.00538 0.00000 -0.05805 -0.05784 0.42202 D37 -1.62219 0.01943 0.00000 0.12807 0.12756 -1.49463 D38 0.23463 0.00802 0.00000 0.07240 0.07234 0.30697 D39 2.93354 0.01075 0.00000 0.12782 0.12702 3.06056 D40 1.35755 0.00929 0.00000 0.03953 0.03964 1.39719 D41 -3.06881 -0.00212 0.00000 -0.01613 -0.01558 -3.08439 D42 -0.36990 0.00062 0.00000 0.03929 0.03910 -0.33080 Item Value Threshold Converged? Maximum Force 0.019794 0.000450 NO RMS Force 0.008077 0.000300 NO Maximum Displacement 0.198800 0.001800 NO RMS Displacement 0.075166 0.001200 NO Predicted change in Energy=-2.358627D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778765 -0.134979 -0.530248 2 6 0 1.931570 0.422477 0.407496 3 6 0 0.827356 -0.244087 0.881193 4 6 0 -0.530244 0.516274 -0.969425 5 6 0 0.516884 1.215184 -1.519476 6 6 0 1.439716 0.614071 -2.353770 7 1 0 3.676365 0.371418 -0.829579 8 1 0 2.011684 1.478579 0.595991 9 1 0 0.755356 2.183397 -1.115849 10 1 0 1.200480 -0.327962 -2.810286 11 1 0 2.206811 1.192568 -2.831909 12 1 0 2.752874 -1.195414 -0.697654 13 1 0 0.282380 0.121817 1.731622 14 1 0 0.749074 -1.304885 0.723471 15 1 0 -0.792964 -0.448320 -1.364745 16 1 0 -1.327603 1.015926 -0.451455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381253 0.000000 3 C 2.410823 1.374040 0.000000 4 C 3.400963 2.822275 2.417854 0.000000 5 C 2.813827 2.518520 2.826496 1.373866 0.000000 6 C 2.383141 2.811267 3.402412 2.409713 1.381666 7 H 1.073184 2.139456 3.379711 4.211425 3.342188 8 H 2.111965 1.075779 2.109871 3.136552 2.603652 9 H 3.132407 2.608619 3.144207 2.110333 1.075741 10 H 2.779712 3.384047 3.711236 2.664003 2.124805 11 H 2.717933 3.341040 4.213550 3.379007 2.139823 12 H 1.073879 2.124493 2.665595 3.712492 3.389104 13 H 3.378452 2.136243 1.074297 2.848089 3.438036 14 H 2.657091 2.117054 1.075312 2.796279 3.381638 15 H 3.681278 3.364849 2.776938 1.075054 2.122944 16 H 4.265331 3.422307 2.829741 1.074116 2.140679 6 7 8 9 10 6 C 0.000000 7 H 2.717469 0.000000 8 H 3.126597 2.455447 0.000000 9 H 2.112719 3.449277 2.237302 0.000000 10 H 1.073810 3.246897 3.940097 3.062054 0.000000 11 H 1.073178 2.615952 3.445341 2.456283 1.823509 12 H 2.782326 1.823514 3.061555 3.947318 2.761451 13 H 4.274596 4.259248 2.474057 3.547099 4.655549 14 H 3.691719 3.713622 3.059103 3.943507 3.693993 15 H 2.663025 4.575290 3.927273 3.063524 2.465338 16 H 3.382062 5.059453 3.530160 2.478533 3.709626 11 12 13 14 15 11 H 0.000000 12 H 3.248951 0.000000 13 H 5.067126 3.706726 0.000000 14 H 4.582903 2.459023 1.808218 0.000000 15 H 3.720717 3.684579 3.326997 2.733538 0.000000 16 H 4.264955 4.647679 2.856099 3.328544 1.806642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183987 1.212386 -0.202842 2 6 0 1.256832 0.005001 0.464074 3 6 0 1.216027 -1.198219 -0.198181 4 6 0 -1.201791 -1.211373 -0.199891 5 6 0 -1.261646 -0.009530 0.463057 6 6 0 -1.199112 1.198334 -0.204894 7 1 0 1.294205 2.139673 0.326038 8 1 0 1.113198 0.007443 1.530218 9 1 0 -1.124069 -0.005098 1.529955 10 1 0 -1.386007 1.224800 -1.261982 11 1 0 -1.321702 2.124836 0.322626 12 1 0 1.375389 1.241950 -1.259113 13 1 0 1.450518 -2.116665 0.307375 14 1 0 1.385806 -1.217051 -1.259838 15 1 0 -1.347630 -1.240239 -1.264616 16 1 0 -1.405486 -2.139243 0.301397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4826081 3.5210371 2.3075514 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0843137501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001170 0.000014 0.000175 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724313. 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) = -231.576522575 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.011320201 0.012382181 -0.003885079 2 6 0.015995734 -0.022212032 0.014490714 3 6 0.001852725 0.005372333 -0.001766319 4 6 0.004452800 0.002849295 0.004461316 5 6 -0.015062310 -0.005820878 -0.027140864 6 6 0.003330332 0.004262658 0.016448371 7 1 -0.001641704 0.000497789 -0.001112480 8 1 0.004232486 -0.003114331 0.006222140 9 1 -0.004994887 0.001911560 -0.006184778 10 1 0.002130092 -0.001133845 0.001514105 11 1 0.000512765 -0.000735522 0.001827633 12 1 -0.000908682 0.000561618 -0.002628271 13 1 -0.004553506 0.004775125 -0.006152353 14 1 -0.001650388 0.000890018 -0.002943121 15 1 0.002388355 -0.000622284 0.000897955 16 1 0.005236391 0.000136313 0.005951030 ------------------------------------------------------------------- Cartesian Forces: Max 0.027140864 RMS 0.007849127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013056670 RMS 0.005030183 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 --- -0.22052 0.00626 0.01564 0.01749 0.02010 Eigenvalues --- 0.02416 0.03704 0.04727 0.05567 0.05852 Eigenvalues --- 0.05873 0.06166 0.06784 0.07179 0.07432 Eigenvalues --- 0.07671 0.07845 0.07865 0.07900 0.08550 Eigenvalues --- 0.08909 0.09485 0.13322 0.15468 0.15492 Eigenvalues --- 0.16136 0.17834 0.32373 0.36028 0.36029 Eigenvalues --- 0.36031 0.36033 0.36052 0.36054 0.36058 Eigenvalues --- 0.36060 0.36366 0.38959 0.39340 0.40582 Eigenvalues --- 0.41438 0.492551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.56683 -0.56176 -0.19002 -0.18984 0.17842 R10 D17 D20 D35 D36 1 0.17712 -0.14596 -0.14116 0.13932 0.13432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 -0.18984 -0.00036 -0.22052 2 R2 -0.56957 0.56683 -0.00004 0.00626 3 R3 0.00402 0.00081 -0.02454 0.01564 4 R4 0.00329 0.00083 0.00020 0.01749 5 R5 -0.06676 0.17842 0.00001 0.02010 6 R6 -0.00002 -0.01830 0.01525 0.02416 7 R7 0.57011 -0.56176 -0.00017 0.03704 8 R8 -0.00426 0.00258 0.00004 0.04727 9 R9 -0.00355 -0.00080 -0.00618 0.05567 10 R10 -0.06608 0.17712 0.00050 0.05852 11 R11 -0.00354 -0.00120 -0.01254 0.05873 12 R12 -0.00430 0.00195 -0.00006 0.06166 13 R13 0.06489 -0.19002 0.00032 0.06784 14 R14 -0.00004 -0.01863 -0.00208 0.07179 15 R15 0.00330 0.00073 0.00080 0.07432 16 R16 0.00399 0.00057 -0.00029 0.07671 17 A1 0.11074 -0.10912 0.00018 0.07845 18 A2 -0.03098 0.02164 0.00040 0.07865 19 A3 -0.02540 0.02492 0.00230 0.07900 20 A4 0.04656 0.00138 -0.00243 0.08550 21 A5 0.01540 -0.02536 -0.00071 0.08909 22 A6 -0.00960 0.00444 0.00004 0.09485 23 A7 -0.00072 0.04097 -0.00014 0.13322 24 A8 -0.01266 -0.02269 0.00064 0.15468 25 A9 0.01277 -0.01649 0.00333 0.15492 26 A10 -0.10533 0.10442 -0.01182 0.16136 27 A11 0.04141 -0.03211 -0.00003 0.17834 28 A12 0.02635 -0.02946 0.01419 0.32373 29 A13 -0.04912 0.02291 -0.00045 0.36028 30 A14 -0.02162 0.00779 -0.00008 0.36029 31 A15 0.01357 -0.00156 -0.00033 0.36031 32 A16 -0.10668 0.10175 -0.00011 0.36033 33 A17 -0.00461 0.00076 -0.00040 0.36052 34 A18 -0.03226 0.01699 -0.00088 0.36054 35 A19 0.01118 -0.02163 -0.00033 0.36058 36 A20 0.02654 -0.02449 -0.00119 0.36060 37 A21 0.02290 -0.00499 -0.00004 0.36366 38 A22 -0.00065 0.04099 -0.00728 0.38959 39 A23 0.01279 -0.01681 0.00039 0.39340 40 A24 -0.01277 -0.02234 -0.00204 0.40582 41 A25 0.11108 -0.10641 0.00002 0.41438 42 A26 0.01549 -0.02549 -0.02769 0.49255 43 A27 0.04606 -0.00066 0.000001000.00000 44 A28 -0.02560 0.02414 0.000001000.00000 45 A29 -0.03081 0.02191 0.000001000.00000 46 A30 -0.00948 0.00467 0.000001000.00000 47 D1 0.05529 -0.05874 0.000001000.00000 48 D2 0.05635 -0.06433 0.000001000.00000 49 D3 0.17313 -0.12069 0.000001000.00000 50 D4 0.17419 -0.12628 0.000001000.00000 51 D5 -0.02312 0.03038 0.000001000.00000 52 D6 -0.02206 0.02479 0.000001000.00000 53 D7 -0.00021 -0.00036 0.000001000.00000 54 D8 -0.00253 0.00398 0.000001000.00000 55 D9 -0.00804 0.00488 0.000001000.00000 56 D10 0.00811 -0.00534 0.000001000.00000 57 D11 0.00578 -0.00100 0.000001000.00000 58 D12 0.00028 -0.00010 0.000001000.00000 59 D13 0.00246 -0.00474 0.000001000.00000 60 D14 0.00013 -0.00040 0.000001000.00000 61 D15 -0.00537 0.00050 0.000001000.00000 62 D16 0.06433 -0.05916 0.000001000.00000 63 D17 0.18086 -0.14596 0.000001000.00000 64 D18 -0.01730 0.00553 0.000001000.00000 65 D19 0.05979 -0.05436 0.000001000.00000 66 D20 0.17632 -0.14116 0.000001000.00000 67 D21 -0.02184 0.01033 0.000001000.00000 68 D22 -0.00009 -0.00048 0.000001000.00000 69 D23 -0.00874 -0.00384 0.000001000.00000 70 D24 0.00576 -0.00453 0.000001000.00000 71 D25 0.00447 -0.00035 0.000001000.00000 72 D26 -0.00419 -0.00370 0.000001000.00000 73 D27 0.01031 -0.00439 0.000001000.00000 74 D28 -0.00271 0.00732 0.000001000.00000 75 D29 -0.01137 0.00397 0.000001000.00000 76 D30 0.00313 0.00328 0.000001000.00000 77 D31 -0.06423 0.05859 0.000001000.00000 78 D32 -0.05958 0.05360 0.000001000.00000 79 D33 0.00212 0.00110 0.000001000.00000 80 D34 0.00676 -0.00390 0.000001000.00000 81 D35 -0.16587 0.13932 0.000001000.00000 82 D36 -0.16123 0.13432 0.000001000.00000 83 D37 -0.05577 0.05709 0.000001000.00000 84 D38 0.02290 -0.03071 0.000001000.00000 85 D39 -0.17324 0.11974 0.000001000.00000 86 D40 -0.05690 0.06278 0.000001000.00000 87 D41 0.02178 -0.02502 0.000001000.00000 88 D42 -0.17436 0.12542 0.000001000.00000 RFO step: Lambda0=6.020295120D-07 Lambda=-2.50511550D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06740345 RMS(Int)= 0.00230953 Iteration 2 RMS(Cart)= 0.00330540 RMS(Int)= 0.00065697 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00065694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61019 -0.00875 0.00000 -0.00627 -0.00624 2.60395 R2 4.50348 0.00138 0.00000 -0.13828 -0.13816 4.36532 R3 2.02802 -0.00083 0.00000 -0.00163 -0.00163 2.02639 R4 2.02934 -0.00012 0.00000 0.00009 0.00009 2.02943 R5 2.59656 -0.00531 0.00000 0.00022 0.00022 2.59678 R6 2.03293 -0.00165 0.00000 0.00088 0.00088 2.03380 R7 4.56908 0.00172 0.00000 -0.17739 -0.17750 4.39158 R8 2.03013 -0.00093 0.00000 -0.00272 -0.00272 2.02741 R9 2.03205 -0.00033 0.00000 -0.00132 -0.00132 2.03073 R10 2.59623 -0.00604 0.00000 0.00002 0.00000 2.59623 R11 2.03156 -0.00036 0.00000 -0.00116 -0.00116 2.03040 R12 2.02979 -0.00095 0.00000 -0.00250 -0.00250 2.02728 R13 2.61097 -0.00887 0.00000 -0.00678 -0.00679 2.60419 R14 2.03286 -0.00171 0.00000 0.00078 0.00078 2.03364 R15 2.02921 -0.00012 0.00000 0.00014 0.00014 2.02934 R16 2.02801 -0.00084 0.00000 -0.00163 -0.00163 2.02639 A1 1.61881 0.00685 0.00000 0.05724 0.05728 1.67610 A2 2.10822 -0.00076 0.00000 0.00178 0.00124 2.10946 A3 2.08241 0.00029 0.00000 0.00365 0.00480 2.08721 A4 1.67923 0.00267 0.00000 0.00059 0.00021 1.67944 A5 1.74929 -0.01024 0.00000 -0.07234 -0.07249 1.67680 A6 2.02934 0.00062 0.00000 -0.00070 -0.00142 2.02791 A7 2.13078 0.00522 0.00000 -0.00716 -0.00775 2.12303 A8 2.05950 -0.00313 0.00000 -0.00111 -0.00163 2.05787 A9 2.06654 -0.00331 0.00000 -0.00449 -0.00498 2.06155 A10 1.60560 0.00680 0.00000 0.06542 0.06538 1.67098 A11 2.11221 -0.00066 0.00000 0.00138 0.00198 2.11418 A12 2.07888 -0.00002 0.00000 0.00336 0.00462 2.08350 A13 1.78642 -0.00109 0.00000 -0.04188 -0.04223 1.74418 A14 1.72854 -0.01038 0.00000 -0.07233 -0.07269 1.65585 A15 1.99894 0.00255 0.00000 0.01574 0.01298 2.01192 A16 1.60927 0.00688 0.00000 0.06450 0.06437 1.67365 A17 1.70773 -0.00975 0.00000 -0.06291 -0.06302 1.64471 A18 1.76604 -0.00033 0.00000 -0.03152 -0.03162 1.73442 A19 2.08919 -0.00053 0.00000 -0.00280 -0.00162 2.08757 A20 2.12025 -0.00110 0.00000 -0.00324 -0.00286 2.11739 A21 1.99686 0.00270 0.00000 0.01657 0.01485 2.01171 A22 2.12880 0.00523 0.00000 -0.00668 -0.00718 2.12163 A23 2.06759 -0.00339 0.00000 -0.00503 -0.00553 2.06205 A24 2.06017 -0.00305 0.00000 -0.00086 -0.00140 2.05877 A25 1.62081 0.00706 0.00000 0.05729 0.05726 1.67808 A26 1.74645 -0.01024 0.00000 -0.07213 -0.07225 1.67419 A27 1.67973 0.00252 0.00000 0.00074 0.00038 1.68011 A28 2.08240 0.00022 0.00000 0.00344 0.00461 2.08702 A29 2.10822 -0.00072 0.00000 0.00195 0.00139 2.10961 A30 2.02944 0.00063 0.00000 -0.00083 -0.00154 2.02791 D1 1.49893 -0.01306 0.00000 -0.11302 -0.11303 1.38590 D2 -1.39392 -0.00687 0.00000 -0.05329 -0.05326 -1.44717 D3 -3.05808 -0.00585 0.00000 -0.07712 -0.07707 -3.13515 D4 0.33227 0.00034 0.00000 -0.01738 -0.01730 0.31497 D5 -0.30481 -0.00526 0.00000 -0.06337 -0.06348 -0.36829 D6 3.08554 0.00094 0.00000 -0.00363 -0.00371 3.08182 D7 0.00084 -0.00005 0.00000 -0.00038 -0.00036 0.00048 D8 -2.10135 -0.00028 0.00000 -0.00569 -0.00449 -2.10584 D9 2.11977 0.00065 0.00000 0.01077 0.01128 2.13105 D10 -2.11771 -0.00069 0.00000 -0.01123 -0.01172 -2.12943 D11 2.06328 -0.00092 0.00000 -0.01654 -0.01584 2.04744 D12 0.00122 0.00002 0.00000 -0.00007 -0.00007 0.00115 D13 2.10303 0.00022 0.00000 0.00527 0.00409 2.10711 D14 0.00083 -0.00001 0.00000 -0.00004 -0.00004 0.00079 D15 -2.06123 0.00093 0.00000 0.01642 0.01573 -2.04550 D16 -1.49181 0.01299 0.00000 0.10846 0.10851 -1.38330 D17 2.94640 0.01010 0.00000 0.11629 0.11626 3.06266 D18 0.27963 0.00492 0.00000 0.06312 0.06305 0.34268 D19 1.40007 0.00681 0.00000 0.04895 0.04907 1.44914 D20 -0.44490 0.00392 0.00000 0.05678 0.05682 -0.38808 D21 -3.11167 -0.00126 0.00000 0.00361 0.00361 -3.10806 D22 -0.00078 0.00001 0.00000 0.00051 0.00051 -0.00027 D23 2.10037 -0.00050 0.00000 0.00153 0.00035 2.10072 D24 -2.14242 -0.00058 0.00000 -0.00745 -0.00701 -2.14943 D25 2.13513 0.00105 0.00000 0.01281 0.01198 2.14710 D26 -2.04691 0.00054 0.00000 0.01383 0.01182 -2.03509 D27 -0.00651 0.00045 0.00000 0.00485 0.00446 -0.00205 D28 -2.09339 0.00001 0.00000 -0.00671 -0.00517 -2.09856 D29 0.00776 -0.00050 0.00000 -0.00570 -0.00533 0.00243 D30 2.04815 -0.00058 0.00000 -0.01467 -0.01269 2.03547 D31 1.48808 -0.01300 0.00000 -0.10772 -0.10778 1.38030 D32 -1.40273 -0.00691 0.00000 -0.04946 -0.04959 -1.45232 D33 -0.26292 -0.00566 0.00000 -0.07219 -0.07213 -0.33505 D34 3.12946 0.00043 0.00000 -0.01393 -0.01393 3.11553 D35 -2.97036 -0.00920 0.00000 -0.10440 -0.10441 -3.07477 D36 0.42202 -0.00311 0.00000 -0.04614 -0.04622 0.37580 D37 -1.49463 0.01291 0.00000 0.11167 0.11169 -1.38294 D38 0.30697 0.00521 0.00000 0.06224 0.06236 0.36933 D39 3.06056 0.00574 0.00000 0.07549 0.07546 3.13603 D40 1.39719 0.00679 0.00000 0.05307 0.05303 1.45023 D41 -3.08439 -0.00091 0.00000 0.00364 0.00371 -3.08068 D42 -0.33080 -0.00038 0.00000 0.01690 0.01681 -0.31399 Item Value Threshold Converged? Maximum Force 0.013057 0.000450 NO RMS Force 0.005030 0.000300 NO Maximum Displacement 0.177088 0.001800 NO RMS Displacement 0.067460 0.001200 NO Predicted change in Energy=-1.359177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757305 -0.117836 -0.554564 2 6 0 1.957679 0.405598 0.438092 3 6 0 0.807081 -0.225988 0.844945 4 6 0 -0.499745 0.503890 -0.932722 5 6 0 0.493630 1.222919 -1.552163 6 6 0 1.457348 0.607222 -2.321096 7 1 0 3.655759 0.382570 -0.858290 8 1 0 2.082104 1.444593 0.689702 9 1 0 0.687388 2.223334 -1.206134 10 1 0 1.267842 -0.368706 -2.727142 11 1 0 2.224806 1.179812 -2.803811 12 1 0 2.694840 -1.163918 -0.789361 13 1 0 0.228666 0.150104 1.666539 14 1 0 0.675775 -1.271024 0.631745 15 1 0 -0.729245 -0.488336 -1.275122 16 1 0 -1.282727 0.991831 -0.385240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377951 0.000000 3 C 2.402852 1.374157 0.000000 4 C 3.337352 2.815621 2.323922 0.000000 5 C 2.813726 2.602416 2.818459 1.373865 0.000000 6 C 2.310029 2.811423 3.337799 2.401764 1.378076 7 H 1.072322 2.136495 3.374362 4.157940 3.344653 8 H 2.108382 1.076243 2.107278 3.191100 2.756510 9 H 3.192205 2.760666 3.196940 2.107255 1.076154 10 H 2.646041 3.330785 3.604508 2.665658 2.124441 11 H 2.650766 3.343755 4.159284 3.373577 2.136692 12 H 1.073927 2.124483 2.667265 3.606592 3.335293 13 H 3.376256 2.136316 1.072858 2.722481 3.403113 14 H 2.658936 2.119397 1.074614 2.641916 3.319997 15 H 3.579456 3.309649 2.631313 1.074440 2.121454 16 H 4.193077 3.394375 2.713621 1.072793 2.137886 6 7 8 9 10 6 C 0.000000 7 H 2.650147 0.000000 8 H 3.186912 2.449604 0.000000 9 H 2.108980 3.510076 2.479085 0.000000 10 H 1.073882 3.123967 3.952961 3.060893 0.000000 11 H 1.072318 2.543280 3.506438 2.450544 1.821968 12 H 2.648496 1.822016 3.060621 3.959424 2.534498 13 H 4.197600 4.263070 2.462751 3.572248 4.544610 14 H 3.585796 3.719527 3.058708 3.948223 3.528009 15 H 2.659980 4.490042 3.937058 3.060190 2.472049 16 H 3.376903 4.998362 3.561261 2.464106 3.720345 11 12 13 14 15 11 H 0.000000 12 H 3.126022 0.000000 13 H 5.002889 3.720230 0.000000 14 H 4.495458 2.471363 1.813921 0.000000 15 H 3.721025 3.523738 3.158887 2.494558 0.000000 16 H 4.264694 4.542203 2.683768 3.160776 1.813595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150908 1.205271 -0.198853 2 6 0 1.299605 0.003516 0.458735 3 6 0 1.166248 -1.197529 -0.195492 4 6 0 -1.157663 -1.204795 -0.196660 5 6 0 -1.302795 -0.005380 0.457439 6 6 0 -1.159105 1.196966 -0.200443 7 1 0 1.263475 2.135375 0.322789 8 1 0 1.235175 0.005811 1.533045 9 1 0 -1.243895 -0.002754 1.531977 10 1 0 -1.269341 1.233531 -1.268026 11 1 0 -1.279788 2.126758 0.319930 12 1 0 1.265137 1.243480 -1.266004 13 1 0 1.353990 -2.126705 0.306913 14 1 0 1.258173 -1.227873 -1.265738 15 1 0 -1.236363 -1.238298 -1.267690 16 1 0 -1.329755 -2.137615 0.304454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5028221 3.6117932 2.3490475 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3127480420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000066 -0.000169 0.001401 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724386. 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) = -231.590089246 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.008150862 0.010037238 -0.006217993 2 6 0.009460325 -0.015558069 0.008272500 3 6 -0.003363127 0.005661281 -0.004464934 4 6 0.004759404 0.000547717 0.008035266 5 6 -0.009293676 -0.005391839 -0.017113758 6 6 0.005881931 0.002250425 0.012800836 7 1 0.000153671 -0.000141827 0.000466740 8 1 0.003358314 -0.002710589 0.004819166 9 1 -0.003845553 0.001310169 -0.004987117 10 1 0.000878985 -0.000125387 0.000236950 11 1 -0.000391031 0.000153073 -0.000281314 12 1 0.000052634 0.000333551 -0.000868599 13 1 -0.001732937 0.002575007 -0.002535885 14 1 -0.000253436 0.000294887 -0.000391193 15 1 0.000220893 0.000212677 -0.000263209 16 1 0.002264463 0.000551686 0.002492543 ------------------------------------------------------------------- Cartesian Forces: Max 0.017113758 RMS 0.005556765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008840934 RMS 0.003188895 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 --- -0.22018 0.00614 0.01554 0.01661 0.02039 Eigenvalues --- 0.02445 0.03858 0.04976 0.05428 0.05852 Eigenvalues --- 0.06194 0.06240 0.06761 0.07047 0.07244 Eigenvalues --- 0.07840 0.07883 0.07916 0.08001 0.08851 Eigenvalues --- 0.09042 0.09183 0.14080 0.15230 0.15244 Eigenvalues --- 0.16106 0.18227 0.32187 0.36028 0.36029 Eigenvalues --- 0.36031 0.36033 0.36052 0.36055 0.36058 Eigenvalues --- 0.36062 0.36366 0.38915 0.39316 0.40576 Eigenvalues --- 0.41428 0.491351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.56923 -0.56665 -0.18958 -0.18937 0.17807 R10 D17 D20 D35 D36 1 0.17669 -0.14325 -0.13988 0.13626 0.13278 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06446 -0.18937 0.00042 -0.22018 2 R2 -0.57251 0.56923 -0.00004 0.00614 3 R3 0.00401 0.00082 -0.01823 0.01554 4 R4 0.00330 0.00083 0.00028 0.01661 5 R5 -0.06656 0.17807 0.00005 0.02039 6 R6 -0.00001 -0.01830 0.01002 0.02445 7 R7 0.56938 -0.56665 -0.00016 0.03858 8 R8 -0.00428 0.00257 0.00012 0.04976 9 R9 -0.00355 -0.00081 0.00213 0.05428 10 R10 -0.06584 0.17669 -0.00027 0.05852 11 R11 -0.00354 -0.00120 -0.00768 0.06194 12 R12 -0.00432 0.00195 -0.00139 0.06240 13 R13 0.06474 -0.18958 0.00123 0.06761 14 R14 -0.00003 -0.01863 0.00087 0.07047 15 R15 0.00332 0.00074 -0.00026 0.07244 16 R16 0.00398 0.00057 -0.00003 0.07840 17 A1 0.11047 -0.10766 0.00072 0.07883 18 A2 -0.03402 0.02326 -0.00020 0.07916 19 A3 -0.02236 0.02228 -0.00042 0.08001 20 A4 0.04759 0.00020 0.00119 0.08851 21 A5 0.01416 -0.02515 -0.00010 0.09042 22 A6 -0.00696 0.00344 -0.00044 0.09183 23 A7 -0.00083 0.03942 -0.00022 0.14080 24 A8 -0.01217 -0.02188 0.00023 0.15230 25 A9 0.01212 -0.01549 0.00181 0.15244 26 A10 -0.10414 0.09967 -0.00721 0.16106 27 A11 0.04064 -0.03012 -0.00001 0.18227 28 A12 0.02288 -0.02606 0.00991 0.32187 29 A13 -0.05015 0.02599 -0.00014 0.36028 30 A14 -0.02163 0.00752 -0.00008 0.36029 31 A15 0.00875 0.00096 -0.00010 0.36031 32 A16 -0.10557 0.09732 -0.00013 0.36033 33 A17 -0.00477 0.00071 0.00002 0.36052 34 A18 -0.03341 0.02017 -0.00009 0.36055 35 A19 0.00873 -0.01933 0.00003 0.36058 36 A20 0.02685 -0.02359 -0.00015 0.36062 37 A21 0.02110 -0.00399 0.00001 0.36366 38 A22 -0.00064 0.03935 -0.00611 0.38915 39 A23 0.01210 -0.01583 -0.00015 0.39316 40 A24 -0.01235 -0.02146 -0.00007 0.40576 41 A25 0.11084 -0.10508 -0.00007 0.41428 42 A26 0.01429 -0.02535 -0.01416 0.49135 43 A27 0.04703 -0.00169 0.000001000.00000 44 A28 -0.02259 0.02168 0.000001000.00000 45 A29 -0.03388 0.02350 0.000001000.00000 46 A30 -0.00688 0.00361 0.000001000.00000 47 D1 0.05374 -0.05855 0.000001000.00000 48 D2 0.05492 -0.06297 0.000001000.00000 49 D3 0.17210 -0.12086 0.000001000.00000 50 D4 0.17328 -0.12528 0.000001000.00000 51 D5 -0.02403 0.03040 0.000001000.00000 52 D6 -0.02285 0.02599 0.000001000.00000 53 D7 -0.00021 -0.00029 0.000001000.00000 54 D8 -0.00024 0.00167 0.000001000.00000 55 D9 -0.00389 0.00276 0.000001000.00000 56 D10 0.00394 -0.00318 0.000001000.00000 57 D11 0.00391 -0.00122 0.000001000.00000 58 D12 0.00026 -0.00013 0.000001000.00000 59 D13 0.00016 -0.00226 0.000001000.00000 60 D14 0.00013 -0.00030 0.000001000.00000 61 D15 -0.00352 0.00079 0.000001000.00000 62 D16 0.06443 -0.05506 0.000001000.00000 63 D17 0.18168 -0.14325 0.000001000.00000 64 D18 -0.01735 0.00709 0.000001000.00000 65 D19 0.05912 -0.05169 0.000001000.00000 66 D20 0.17637 -0.13988 0.000001000.00000 67 D21 -0.02266 0.01046 0.000001000.00000 68 D22 -0.00008 -0.00047 0.000001000.00000 69 D23 -0.00745 -0.00574 0.000001000.00000 70 D24 0.00765 -0.00635 0.000001000.00000 71 D25 0.00196 0.00157 0.000001000.00000 72 D26 -0.00540 -0.00371 0.000001000.00000 73 D27 0.00970 -0.00432 0.000001000.00000 74 D28 -0.00340 0.00913 0.000001000.00000 75 D29 -0.01076 0.00385 0.000001000.00000 76 D30 0.00434 0.00324 0.000001000.00000 77 D31 -0.06423 0.05446 0.000001000.00000 78 D32 -0.05885 0.05098 0.000001000.00000 79 D33 0.00191 -0.00010 0.000001000.00000 80 D34 0.00729 -0.00358 0.000001000.00000 81 D35 -0.16646 0.13626 0.000001000.00000 82 D36 -0.16109 0.13278 0.000001000.00000 83 D37 -0.05426 0.05714 0.000001000.00000 84 D38 0.02377 -0.03059 0.000001000.00000 85 D39 -0.17225 0.12005 0.000001000.00000 86 D40 -0.05548 0.06155 0.000001000.00000 87 D41 0.02255 -0.02618 0.000001000.00000 88 D42 -0.17347 0.12445 0.000001000.00000 RFO step: Lambda0=8.060474853D-07 Lambda=-1.53042737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.06302347 RMS(Int)= 0.00213965 Iteration 2 RMS(Cart)= 0.00318114 RMS(Int)= 0.00048389 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00048387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60395 -0.00376 0.00000 -0.00016 -0.00011 2.60384 R2 4.36532 -0.00030 0.00000 -0.15664 -0.15654 4.20878 R3 2.02639 -0.00007 0.00000 0.00021 0.00021 2.02660 R4 2.02943 -0.00014 0.00000 -0.00019 -0.00019 2.02924 R5 2.59678 -0.00155 0.00000 0.00465 0.00466 2.60144 R6 2.03380 -0.00110 0.00000 0.00134 0.00134 2.03514 R7 4.39158 -0.00083 0.00000 -0.18813 -0.18823 4.20334 R8 2.02741 -0.00011 0.00000 -0.00059 -0.00059 2.02682 R9 2.03073 -0.00018 0.00000 -0.00103 -0.00103 2.02969 R10 2.59623 -0.00155 0.00000 0.00594 0.00590 2.60213 R11 2.03040 -0.00016 0.00000 -0.00076 -0.00076 2.02964 R12 2.02728 -0.00013 0.00000 -0.00046 -0.00046 2.02682 R13 2.60419 -0.00371 0.00000 -0.00020 -0.00021 2.60397 R14 2.03364 -0.00108 0.00000 0.00149 0.00149 2.03513 R15 2.02934 -0.00013 0.00000 -0.00012 -0.00012 2.02922 R16 2.02639 -0.00007 0.00000 0.00024 0.00024 2.02663 A1 1.67610 0.00432 0.00000 0.05701 0.05642 1.73252 A2 2.10946 -0.00076 0.00000 -0.00159 -0.00296 2.10649 A3 2.08721 0.00018 0.00000 -0.00037 0.00059 2.08780 A4 1.67944 0.00300 0.00000 0.02320 0.02307 1.70251 A5 1.67680 -0.00637 0.00000 -0.06182 -0.06159 1.61521 A6 2.02791 0.00016 0.00000 -0.00568 -0.00551 2.02240 A7 2.12303 0.00352 0.00000 -0.00519 -0.00572 2.11731 A8 2.05787 -0.00222 0.00000 -0.00253 -0.00273 2.05514 A9 2.06155 -0.00217 0.00000 -0.00391 -0.00408 2.05747 A10 1.67098 0.00443 0.00000 0.06370 0.06305 1.73403 A11 2.11418 -0.00076 0.00000 -0.00373 -0.00369 2.11049 A12 2.08350 0.00006 0.00000 0.00041 0.00144 2.08495 A13 1.74418 0.00056 0.00000 -0.01636 -0.01625 1.72794 A14 1.65585 -0.00618 0.00000 -0.05558 -0.05551 1.60034 A15 2.01192 0.00105 0.00000 0.00516 0.00420 2.01612 A16 1.67365 0.00427 0.00000 0.06157 0.06083 1.73448 A17 1.64471 -0.00573 0.00000 -0.04768 -0.04748 1.59722 A18 1.73442 0.00103 0.00000 -0.00848 -0.00820 1.72622 A19 2.08757 -0.00015 0.00000 -0.00288 -0.00200 2.08557 A20 2.11739 -0.00090 0.00000 -0.00596 -0.00621 2.11118 A21 2.01171 0.00110 0.00000 0.00537 0.00480 2.01651 A22 2.12163 0.00357 0.00000 -0.00408 -0.00452 2.11711 A23 2.06205 -0.00217 0.00000 -0.00408 -0.00429 2.05777 A24 2.05877 -0.00226 0.00000 -0.00322 -0.00345 2.05532 A25 1.67808 0.00433 0.00000 0.05622 0.05553 1.73361 A26 1.67419 -0.00631 0.00000 -0.06092 -0.06067 1.61352 A27 1.68011 0.00294 0.00000 0.02309 0.02301 1.70312 A28 2.08702 0.00014 0.00000 -0.00058 0.00040 2.08742 A29 2.10961 -0.00073 0.00000 -0.00128 -0.00266 2.10694 A30 2.02791 0.00015 0.00000 -0.00579 -0.00562 2.02228 D1 1.38590 -0.00884 0.00000 -0.11117 -0.11126 1.27463 D2 -1.44717 -0.00521 0.00000 -0.06768 -0.06766 -1.51483 D3 -3.13515 -0.00273 0.00000 -0.04814 -0.04829 3.09975 D4 0.31497 0.00089 0.00000 -0.00464 -0.00468 0.31028 D5 -0.36829 -0.00401 0.00000 -0.07284 -0.07289 -0.44118 D6 3.08182 -0.00038 0.00000 -0.02934 -0.02929 3.05254 D7 0.00048 -0.00004 0.00000 -0.00065 -0.00059 -0.00011 D8 -2.10584 0.00019 0.00000 0.00095 0.00202 -2.10382 D9 2.13105 0.00064 0.00000 0.01363 0.01495 2.14600 D10 -2.12943 -0.00068 0.00000 -0.01460 -0.01587 -2.14530 D11 2.04744 -0.00045 0.00000 -0.01300 -0.01326 2.03418 D12 0.00115 0.00001 0.00000 -0.00032 -0.00033 0.00082 D13 2.10711 -0.00024 0.00000 -0.00190 -0.00292 2.10419 D14 0.00079 0.00000 0.00000 -0.00030 -0.00031 0.00048 D15 -2.04550 0.00045 0.00000 0.01238 0.01262 -2.03288 D16 -1.38330 0.00878 0.00000 0.10770 0.10788 -1.27542 D17 3.06266 0.00541 0.00000 0.08669 0.08683 -3.13370 D18 0.34268 0.00420 0.00000 0.08043 0.08045 0.42313 D19 1.44914 0.00513 0.00000 0.06435 0.06445 1.51359 D20 -0.38808 0.00177 0.00000 0.04334 0.04339 -0.34469 D21 -3.10806 0.00055 0.00000 0.03708 0.03702 -3.07104 D22 -0.00027 0.00002 0.00000 0.00053 0.00050 0.00023 D23 2.10072 -0.00044 0.00000 -0.00115 -0.00199 2.09872 D24 -2.14943 -0.00041 0.00000 -0.00760 -0.00790 -2.15733 D25 2.14710 0.00058 0.00000 0.01030 0.01035 2.15746 D26 -2.03509 0.00012 0.00000 0.00861 0.00786 -2.02723 D27 -0.00205 0.00015 0.00000 0.00217 0.00195 -0.00011 D28 -2.09856 0.00029 0.00000 -0.00067 0.00034 -2.09822 D29 0.00243 -0.00017 0.00000 -0.00236 -0.00215 0.00028 D30 2.03547 -0.00014 0.00000 -0.00880 -0.00806 2.02740 D31 1.38030 -0.00875 0.00000 -0.10644 -0.10666 1.27364 D32 -1.45232 -0.00514 0.00000 -0.06389 -0.06398 -1.51629 D33 -0.33505 -0.00456 0.00000 -0.08662 -0.08663 -0.42167 D34 3.11553 -0.00095 0.00000 -0.04406 -0.04395 3.07158 D35 -3.07477 -0.00495 0.00000 -0.07780 -0.07804 3.13037 D36 0.37580 -0.00135 0.00000 -0.03525 -0.03536 0.34044 D37 -1.38294 0.00874 0.00000 0.10966 0.10980 -1.27314 D38 0.36933 0.00397 0.00000 0.07184 0.07191 0.44124 D39 3.13603 0.00269 0.00000 0.04711 0.04730 -3.09986 D40 1.45023 0.00515 0.00000 0.06704 0.06703 1.51726 D41 -3.08068 0.00039 0.00000 0.02922 0.02915 -3.05154 D42 -0.31399 -0.00090 0.00000 0.00448 0.00453 -0.30945 Item Value Threshold Converged? Maximum Force 0.008841 0.000450 NO RMS Force 0.003189 0.000300 NO Maximum Displacement 0.185221 0.001800 NO RMS Displacement 0.062890 0.001200 NO Predicted change in Energy=-8.503316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735421 -0.098032 -0.584075 2 6 0 1.977287 0.382169 0.461499 3 6 0 0.782088 -0.206468 0.808056 4 6 0 -0.470778 0.490907 -0.892404 5 6 0 0.472302 1.219904 -1.581790 6 6 0 1.481139 0.600304 -2.286862 7 1 0 3.645955 0.391175 -0.869933 8 1 0 2.152472 1.394519 0.784426 9 1 0 0.614267 2.250714 -1.304149 10 1 0 1.337107 -0.399625 -2.650843 11 1 0 2.232848 1.177299 -2.789011 12 1 0 2.644501 -1.127180 -0.876809 13 1 0 0.193452 0.176922 1.618537 14 1 0 0.607567 -1.235849 0.555985 15 1 0 -0.679408 -0.519691 -1.190270 16 1 0 -1.247714 0.978996 -0.336979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377892 0.000000 3 C 2.401104 1.376625 0.000000 4 C 3.274389 2.799624 2.224313 0.000000 5 C 2.802516 2.672416 2.800333 1.376985 0.000000 6 C 2.227192 2.801292 3.273847 2.401345 1.377963 7 H 1.072432 2.134771 3.372619 4.118002 3.356427 8 H 2.107210 1.076952 2.107527 3.241869 2.907308 9 H 3.245675 2.909776 3.244582 2.108027 1.076944 10 H 2.513518 3.272263 3.508466 2.674621 2.124532 11 H 2.596304 3.356094 4.118059 3.373106 2.135116 12 H 1.073827 2.124706 2.674895 3.510471 3.274789 13 H 3.374716 2.136101 1.072549 2.616222 3.377523 14 H 2.668732 2.122037 1.074068 2.498468 3.258696 15 H 3.493756 3.255721 2.495473 1.074038 2.122714 16 H 4.133571 3.375559 2.614674 1.072548 2.136831 6 7 8 9 10 6 C 0.000000 7 H 2.595738 0.000000 8 H 3.242573 2.444197 0.000000 9 H 2.107379 3.582954 2.731536 0.000000 10 H 1.073818 3.021222 3.960410 3.059474 0.000000 11 H 1.072448 2.509526 3.580936 2.444758 1.818827 12 H 2.515127 1.818889 3.059536 3.964169 2.320735 13 H 4.133949 4.261240 2.452762 3.608295 4.457349 14 H 3.495192 3.729913 3.059044 3.951742 3.393412 15 H 2.669244 4.431824 3.947552 3.059690 2.492794 16 H 3.375217 4.957577 3.604368 2.453499 3.733077 11 12 13 14 15 11 H 0.000000 12 H 3.022681 0.000000 13 H 4.958465 3.732971 0.000000 14 H 4.433264 2.492751 1.815607 0.000000 15 H 3.730548 3.393475 3.022674 2.284425 0.000000 16 H 4.262171 4.458332 2.558188 3.024068 1.815803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113925 1.200454 -0.192623 2 6 0 1.335598 -0.000449 0.445563 3 6 0 1.112128 -1.200649 -0.190580 4 6 0 -1.112184 -1.200809 -0.191142 5 6 0 -1.336818 -0.000270 0.444731 6 6 0 -1.113267 1.200535 -0.193136 7 1 0 1.254681 2.129352 0.324528 8 1 0 1.363479 0.001451 1.522152 9 1 0 -1.368057 0.001739 1.521220 10 1 0 -1.158884 1.248359 -1.264918 11 1 0 -1.254845 2.129805 0.323155 12 1 0 1.161851 1.248787 -1.264291 13 1 0 1.279915 -2.131802 0.314555 14 1 0 1.144132 -1.243901 -1.263299 15 1 0 -1.140292 -1.244366 -1.263928 16 1 0 -1.278273 -2.132292 0.313946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5206973 3.7185005 2.3880350 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5822522087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000071 -0.000274 0.001877 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.598255840 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005149147 0.007308710 -0.004690814 2 6 0.005489094 -0.010049006 0.004255241 3 6 -0.004474974 0.005317311 -0.004935624 4 6 0.004943006 0.000334954 0.007414178 5 6 -0.005455729 -0.004249751 -0.010167908 6 6 0.004636713 0.001682245 0.008709305 7 1 0.000836331 -0.000565581 0.001100698 8 1 0.002270921 -0.002642816 0.003254056 9 1 -0.002893635 0.000204342 -0.003709812 10 1 -0.000516264 0.000678271 -0.001261720 11 1 -0.000863308 0.000386393 -0.001143015 12 1 0.001099495 -0.000223149 0.000972821 13 1 0.000161548 0.000645909 0.000058573 14 1 0.001209911 -0.000497561 0.001924242 15 1 -0.001469087 0.001019469 -0.001758769 16 1 0.000175125 0.000650262 -0.000021452 ------------------------------------------------------------------- Cartesian Forces: Max 0.010167908 RMS 0.003876187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005036076 RMS 0.001868020 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 --- -0.21994 0.00609 0.01561 0.01664 0.02060 Eigenvalues --- 0.02460 0.03988 0.05162 0.05238 0.05961 Eigenvalues --- 0.06279 0.06521 0.06700 0.06828 0.06906 Eigenvalues --- 0.07992 0.08045 0.08112 0.08160 0.08714 Eigenvalues --- 0.09235 0.09470 0.14894 0.15039 0.15043 Eigenvalues --- 0.16177 0.18663 0.32006 0.36028 0.36029 Eigenvalues --- 0.36031 0.36033 0.36052 0.36055 0.36058 Eigenvalues --- 0.36062 0.36366 0.38883 0.39284 0.40542 Eigenvalues --- 0.41442 0.490941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.57216 -0.57155 0.18891 0.18871 -0.17747 R10 D17 D20 D35 D36 1 -0.17609 0.14003 0.13784 -0.13294 -0.13066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06430 0.18871 -0.00067 -0.21994 2 R2 -0.57536 -0.57155 -0.00002 0.00609 3 R3 0.00404 -0.00082 -0.00004 0.01561 4 R4 0.00332 -0.00084 -0.01051 0.01664 5 R5 -0.06600 -0.17747 0.00006 0.02060 6 R6 0.00001 0.01830 0.00553 0.02460 7 R7 0.56954 0.57216 -0.00009 0.03988 8 R8 -0.00426 -0.00256 0.00003 0.05162 9 R9 -0.00354 0.00082 -0.00070 0.05238 10 R10 -0.06531 -0.17609 -0.00008 0.05961 11 R11 -0.00353 0.00120 0.00011 0.06279 12 R12 -0.00430 -0.00194 -0.00024 0.06521 13 R13 0.06452 0.18891 -0.00144 0.06700 14 R14 -0.00001 0.01863 0.00078 0.06828 15 R15 0.00334 -0.00075 -0.00010 0.06906 16 R16 0.00402 -0.00058 0.00017 0.07992 17 A1 0.11002 0.10632 0.00020 0.08045 18 A2 -0.04003 -0.02707 0.00012 0.08112 19 A3 -0.02134 -0.02126 -0.00014 0.08160 20 A4 0.04941 0.00133 0.00003 0.08714 21 A5 0.01382 0.02502 0.00068 0.09235 22 A6 -0.00629 -0.00375 0.00029 0.09470 23 A7 -0.00078 -0.03747 -0.00019 0.14894 24 A8 -0.01137 0.02125 0.00078 0.15039 25 A9 0.01121 0.01408 0.00035 0.15043 26 A10 -0.10387 -0.09563 -0.00478 0.16177 27 A11 0.04294 0.03066 0.00009 0.18663 28 A12 0.02177 0.02493 0.00655 0.32006 29 A13 -0.05133 -0.02938 -0.00010 0.36028 30 A14 -0.02085 -0.00724 -0.00006 0.36029 31 A15 0.00646 -0.00169 -0.00009 0.36031 32 A16 -0.10516 -0.09340 -0.00009 0.36033 33 A17 -0.00401 -0.00050 0.00011 0.36052 34 A18 -0.03456 -0.02343 0.00012 0.36055 35 A19 0.00813 0.01879 0.00012 0.36058 36 A20 0.02957 0.02459 0.00023 0.36062 37 A21 0.02048 0.00421 0.00000 0.36366 38 A22 -0.00050 -0.03735 -0.00490 0.38883 39 A23 0.01117 0.01445 0.00011 0.39284 40 A24 -0.01163 0.02077 0.00073 0.40542 41 A25 0.11028 0.10378 0.00008 0.41442 42 A26 0.01400 0.02529 -0.00840 0.49094 43 A27 0.04884 0.00311 0.000001000.00000 44 A28 -0.02157 -0.02078 0.000001000.00000 45 A29 -0.03983 -0.02722 0.000001000.00000 46 A30 -0.00626 -0.00387 0.000001000.00000 47 D1 0.05231 0.05757 0.000001000.00000 48 D2 0.05316 0.06113 0.000001000.00000 49 D3 0.17116 0.12015 0.000001000.00000 50 D4 0.17201 0.12371 0.000001000.00000 51 D5 -0.02451 -0.03023 0.000001000.00000 52 D6 -0.02365 -0.02667 0.000001000.00000 53 D7 -0.00017 0.00026 0.000001000.00000 54 D8 0.00273 0.00087 0.000001000.00000 55 D9 0.00113 0.00014 0.000001000.00000 56 D10 -0.00109 0.00022 0.000001000.00000 57 D11 0.00182 0.00083 0.000001000.00000 58 D12 0.00021 0.00011 0.000001000.00000 59 D13 -0.00277 -0.00038 0.000001000.00000 60 D14 0.00013 0.00023 0.000001000.00000 61 D15 -0.00147 -0.00050 0.000001000.00000 62 D16 0.06300 0.05058 0.000001000.00000 63 D17 0.18042 0.14003 0.000001000.00000 64 D18 -0.01761 -0.00844 0.000001000.00000 65 D19 0.05777 0.04839 0.000001000.00000 66 D20 0.17519 0.13784 0.000001000.00000 67 D21 -0.02285 -0.01064 0.000001000.00000 68 D22 -0.00006 0.00047 0.000001000.00000 69 D23 -0.00592 0.00771 0.000001000.00000 70 D24 0.01049 0.00941 0.000001000.00000 71 D25 -0.00135 -0.00468 0.000001000.00000 72 D26 -0.00722 0.00256 0.000001000.00000 73 D27 0.00920 0.00426 0.000001000.00000 74 D28 -0.00445 -0.01104 0.000001000.00000 75 D29 -0.01031 -0.00380 0.000001000.00000 76 D30 0.00610 -0.00211 0.000001000.00000 77 D31 -0.06273 -0.05006 0.000001000.00000 78 D32 -0.05741 -0.04778 0.000001000.00000 79 D33 0.00217 0.00124 0.000001000.00000 80 D34 0.00749 0.00353 0.000001000.00000 81 D35 -0.16535 -0.13294 0.000001000.00000 82 D36 -0.16003 -0.13066 0.000001000.00000 83 D37 -0.05281 -0.05633 0.000001000.00000 84 D38 0.02422 0.03030 0.000001000.00000 85 D39 -0.17133 -0.11945 0.000001000.00000 86 D40 -0.05371 -0.05981 0.000001000.00000 87 D41 0.02332 0.02682 0.000001000.00000 88 D42 -0.17223 -0.12293 0.000001000.00000 RFO step: Lambda0=2.045099963D-06 Lambda=-6.32717104D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05427330 RMS(Int)= 0.00228678 Iteration 2 RMS(Cart)= 0.00324395 RMS(Int)= 0.00063094 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00063092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60384 -0.00181 0.00000 0.00164 0.00169 2.60553 R2 4.20878 0.00149 0.00000 -0.15532 -0.15520 4.05359 R3 2.02660 0.00016 0.00000 0.00114 0.00114 2.02774 R4 2.02924 -0.00014 0.00000 -0.00049 -0.00049 2.02875 R5 2.60144 -0.00022 0.00000 0.00839 0.00838 2.60983 R6 2.03514 -0.00114 0.00000 0.00125 0.00125 2.03640 R7 4.20334 0.00103 0.00000 -0.18038 -0.18050 4.02284 R8 2.02682 0.00019 0.00000 0.00069 0.00069 2.02752 R9 2.02969 -0.00017 0.00000 -0.00128 -0.00128 2.02841 R10 2.60213 -0.00057 0.00000 0.00776 0.00772 2.60984 R11 2.02964 -0.00019 0.00000 -0.00117 -0.00117 2.02846 R12 2.02682 0.00016 0.00000 0.00070 0.00070 2.02753 R13 2.60397 -0.00184 0.00000 0.00127 0.00127 2.60525 R14 2.03513 -0.00114 0.00000 0.00132 0.00132 2.03644 R15 2.02922 -0.00013 0.00000 -0.00040 -0.00040 2.02882 R16 2.02663 0.00014 0.00000 0.00107 0.00107 2.02770 A1 1.73252 0.00221 0.00000 0.05793 0.05713 1.78965 A2 2.10649 -0.00067 0.00000 -0.00607 -0.00865 2.09785 A3 2.08780 -0.00020 0.00000 -0.00802 -0.00795 2.07986 A4 1.70251 0.00251 0.00000 0.04083 0.04071 1.74322 A5 1.61521 -0.00253 0.00000 -0.03383 -0.03328 1.58193 A6 2.02240 -0.00001 0.00000 -0.01218 -0.01224 2.01016 A7 2.11731 0.00216 0.00000 -0.01026 -0.01085 2.10646 A8 2.05514 -0.00131 0.00000 0.00050 0.00045 2.05560 A9 2.05747 -0.00133 0.00000 -0.00093 -0.00095 2.05652 A10 1.73403 0.00217 0.00000 0.06250 0.06164 1.79567 A11 2.11049 -0.00074 0.00000 -0.00989 -0.01104 2.09945 A12 2.08495 -0.00029 0.00000 -0.00763 -0.00794 2.07701 A13 1.72794 0.00164 0.00000 0.00900 0.00935 1.73729 A14 1.60034 -0.00200 0.00000 -0.01608 -0.01566 1.58469 A15 2.01612 0.00027 0.00000 -0.00581 -0.00620 2.00993 A16 1.73448 0.00225 0.00000 0.06119 0.06030 1.79478 A17 1.59722 -0.00189 0.00000 -0.01000 -0.00951 1.58772 A18 1.72622 0.00170 0.00000 0.01407 0.01456 1.74078 A19 2.08557 -0.00033 0.00000 -0.00961 -0.01015 2.07542 A20 2.11118 -0.00080 0.00000 -0.01185 -0.01332 2.09786 A21 2.01651 0.00028 0.00000 -0.00538 -0.00590 2.01061 A22 2.11711 0.00217 0.00000 -0.00958 -0.01004 2.10707 A23 2.05777 -0.00136 0.00000 -0.00139 -0.00146 2.05630 A24 2.05532 -0.00129 0.00000 0.00036 0.00026 2.05558 A25 1.73361 0.00221 0.00000 0.05673 0.05588 1.78949 A26 1.61352 -0.00246 0.00000 -0.03214 -0.03161 1.58191 A27 1.70312 0.00245 0.00000 0.04044 0.04041 1.74353 A28 2.08742 -0.00021 0.00000 -0.00762 -0.00754 2.07988 A29 2.10694 -0.00069 0.00000 -0.00661 -0.00915 2.09780 A30 2.02228 0.00000 0.00000 -0.01206 -0.01216 2.01012 D1 1.27463 -0.00504 0.00000 -0.11256 -0.11265 1.16198 D2 -1.51483 -0.00320 0.00000 -0.07836 -0.07832 -1.59315 D3 3.09975 -0.00078 0.00000 -0.02726 -0.02770 3.07205 D4 0.31028 0.00106 0.00000 0.00694 0.00663 0.31692 D5 -0.44118 -0.00333 0.00000 -0.10543 -0.10526 -0.54644 D6 3.05254 -0.00149 0.00000 -0.07123 -0.07092 2.98162 D7 -0.00011 0.00000 0.00000 -0.00006 0.00003 -0.00008 D8 -2.10382 0.00042 0.00000 0.00638 0.00730 -2.09653 D9 2.14600 0.00056 0.00000 0.01947 0.02124 2.16724 D10 -2.14530 -0.00058 0.00000 -0.02039 -0.02210 -2.16740 D11 2.03418 -0.00016 0.00000 -0.01396 -0.01484 2.01934 D12 0.00082 -0.00002 0.00000 -0.00086 -0.00089 -0.00007 D13 2.10419 -0.00043 0.00000 -0.00700 -0.00783 2.09636 D14 0.00048 -0.00001 0.00000 -0.00056 -0.00057 -0.00008 D15 -2.03288 0.00013 0.00000 0.01253 0.01338 -2.01950 D16 -1.27542 0.00502 0.00000 0.11008 0.11027 -1.16515 D17 -3.13370 0.00182 0.00000 0.06050 0.06093 -3.07277 D18 0.42313 0.00389 0.00000 0.12631 0.12611 0.54924 D19 1.51359 0.00318 0.00000 0.07611 0.07619 1.58978 D20 -0.34469 -0.00001 0.00000 0.02653 0.02685 -0.31784 D21 -3.07104 0.00205 0.00000 0.09235 0.09202 -2.97901 D22 0.00023 0.00000 0.00000 0.00010 0.00004 0.00027 D23 2.09872 -0.00045 0.00000 -0.00402 -0.00430 2.09442 D24 -2.15733 -0.00034 0.00000 -0.00987 -0.01063 -2.16797 D25 2.15746 0.00036 0.00000 0.01110 0.01173 2.16919 D26 -2.02723 -0.00009 0.00000 0.00698 0.00739 -2.01984 D27 -0.00011 0.00002 0.00000 0.00113 0.00106 0.00095 D28 -2.09822 0.00043 0.00000 0.00310 0.00338 -2.09484 D29 0.00028 -0.00002 0.00000 -0.00102 -0.00096 -0.00068 D30 2.02740 0.00009 0.00000 -0.00687 -0.00729 2.02011 D31 1.27364 -0.00497 0.00000 -0.10803 -0.10826 1.16538 D32 -1.51629 -0.00315 0.00000 -0.07422 -0.07430 -1.59059 D33 -0.42167 -0.00399 0.00000 -0.13017 -0.12992 -0.55159 D34 3.07158 -0.00218 0.00000 -0.09636 -0.09595 2.97563 D35 3.13037 -0.00167 0.00000 -0.05380 -0.05437 3.07600 D36 0.34044 0.00015 0.00000 -0.01999 -0.02041 0.32003 D37 -1.27314 0.00495 0.00000 0.11039 0.11051 -1.16263 D38 0.44124 0.00332 0.00000 0.10459 0.10444 0.54568 D39 -3.09986 0.00076 0.00000 0.02641 0.02691 -3.07295 D40 1.51726 0.00312 0.00000 0.07629 0.07623 1.59349 D41 -3.05154 0.00149 0.00000 0.07049 0.07016 -2.98138 D42 -0.30945 -0.00107 0.00000 -0.00769 -0.00737 -0.31682 Item Value Threshold Converged? Maximum Force 0.005036 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.204318 0.001800 NO RMS Displacement 0.054048 0.001200 NO Predicted change in Energy=-3.926298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.713416 -0.075467 -0.612202 2 6 0 1.996206 0.354374 0.484111 3 6 0 0.758424 -0.185924 0.772731 4 6 0 -0.441518 0.480484 -0.854479 5 6 0 0.450077 1.213046 -1.613269 6 6 0 1.504537 0.596007 -2.252031 7 1 0 3.644578 0.393633 -0.865745 8 1 0 2.225510 1.328505 0.883789 9 1 0 0.532885 2.268532 -1.412269 10 1 0 1.388958 -0.414363 -2.596158 11 1 0 2.227931 1.180493 -2.787229 12 1 0 2.611225 -1.093283 -0.938010 13 1 0 0.178139 0.196803 1.590005 14 1 0 0.564770 -1.209927 0.515670 15 1 0 -0.653221 -0.533146 -1.137249 16 1 0 -1.223412 0.976296 -0.312289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378788 0.000000 3 C 2.398382 1.381060 0.000000 4 C 3.212692 2.783923 2.128796 0.000000 5 C 2.790180 2.743508 2.783019 1.381069 0.000000 6 C 2.145065 2.790448 3.212053 2.398672 1.378637 7 H 1.073034 2.130911 3.369032 4.087034 3.381578 8 H 2.108833 1.077615 2.111438 3.294504 3.066072 9 H 3.299872 3.066198 3.293850 2.111328 1.077640 10 H 2.409382 3.232300 3.434992 2.680455 2.120384 11 H 2.558099 3.381987 4.086546 3.369197 2.130728 12 H 1.073567 2.120469 2.680076 3.435544 3.231979 13 H 3.369195 2.133822 1.072915 2.537706 3.371597 14 H 2.678764 2.120622 1.073389 2.397376 3.227435 15 H 3.437934 3.230474 2.400277 1.073417 2.119682 16 H 4.085923 3.374460 2.540806 1.072920 2.132877 6 7 8 9 10 6 C 0.000000 7 H 2.557835 0.000000 8 H 3.299958 2.438977 0.000000 9 H 2.108707 3.673768 3.003418 0.000000 10 H 1.073606 2.955505 3.980885 3.054894 0.000000 11 H 1.073014 2.513591 3.674002 2.438754 1.812167 12 H 2.409380 1.812171 3.054961 3.980731 2.168946 13 H 4.084108 4.252723 2.443608 3.664908 4.400406 14 H 3.435801 3.736968 3.055684 3.977140 3.315974 15 H 2.678367 4.404965 3.979627 3.054813 2.512573 16 H 3.368817 4.933876 3.667386 2.442214 3.738244 11 12 13 14 15 11 H 0.000000 12 H 2.955771 0.000000 13 H 4.932491 3.738328 0.000000 14 H 4.403334 2.512921 1.811786 0.000000 15 H 3.736312 3.318141 2.943110 2.161869 0.000000 16 H 4.251916 4.402173 2.488107 2.943243 1.812207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075984 1.196197 -0.183800 2 6 0 1.372147 -0.003541 0.427733 3 6 0 1.061044 -1.202138 -0.183745 4 6 0 -1.067745 -1.196670 -0.183490 5 6 0 -1.371351 0.003922 0.427865 6 6 0 -1.069073 1.202002 -0.183585 7 1 0 1.262642 2.122093 0.325392 8 1 0 1.502089 -0.003341 1.497485 9 1 0 -1.501318 0.004799 1.497638 10 1 0 -1.080955 1.260022 -1.255557 11 1 0 -1.250940 2.128789 0.325676 12 1 0 1.087983 1.254061 -1.255739 13 1 0 1.236528 -2.130550 0.324591 14 1 0 1.075679 -1.258830 -1.255536 15 1 0 -1.086181 -1.252545 -1.255293 16 1 0 -1.251567 -2.123127 0.325475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5559207 3.8043930 2.4162858 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6990169032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000120 -0.000314 0.001419 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.602034138 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000644024 0.002648875 0.000107617 2 6 0.001924217 -0.003467024 0.000256160 3 6 -0.003610450 0.003229176 -0.001723258 4 6 0.001300126 0.000711912 0.004382549 5 6 -0.000768036 -0.001794967 -0.003407468 6 6 0.001133579 0.002308121 0.000654919 7 1 0.000735603 -0.000301277 0.000558290 8 1 0.000729141 -0.002063269 0.001025464 9 1 -0.001302263 -0.000917497 -0.001772523 10 1 -0.001154042 0.000727333 -0.001832092 11 1 -0.000291132 0.000290588 -0.000861915 12 1 0.001409412 -0.000714100 0.001638694 13 1 0.000894584 -0.000585504 0.001486755 14 1 0.001454508 -0.001162587 0.002494584 15 1 -0.001997200 0.000684390 -0.001947172 16 1 -0.001102070 0.000405829 -0.001060603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004382549 RMS 0.001714539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004497284 RMS 0.001172458 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21981 0.00603 0.01453 0.01626 0.02079 Eigenvalues --- 0.02517 0.04135 0.04959 0.05247 0.06175 Eigenvalues --- 0.06264 0.06385 0.06600 0.06659 0.07021 Eigenvalues --- 0.07935 0.08200 0.08280 0.08321 0.08678 Eigenvalues --- 0.09707 0.09856 0.14853 0.14874 0.15760 Eigenvalues --- 0.16305 0.19085 0.31734 0.36028 0.36029 Eigenvalues --- 0.36032 0.36033 0.36052 0.36055 0.36058 Eigenvalues --- 0.36063 0.36366 0.38814 0.39293 0.40484 Eigenvalues --- 0.41485 0.489641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.58202 -0.57014 0.18798 0.18781 -0.17687 R10 D17 D20 D35 D36 1 -0.17553 0.13495 0.13451 -0.12792 -0.12736 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06400 0.18781 -0.00203 -0.21981 2 R2 -0.57759 -0.57014 -0.00001 0.00603 3 R3 0.00408 -0.00086 -0.00003 0.01453 4 R4 0.00334 -0.00084 0.00316 0.01626 5 R5 -0.06524 -0.17687 0.00001 0.02079 6 R6 0.00002 0.01826 0.00112 0.02517 7 R7 0.57053 0.58202 0.00001 0.04135 8 R8 -0.00423 -0.00258 0.00020 0.04959 9 R9 -0.00353 0.00085 -0.00003 0.05247 10 R10 -0.06465 -0.17553 -0.00086 0.06175 11 R11 -0.00352 0.00123 0.00001 0.06264 12 R12 -0.00427 -0.00196 0.00018 0.06385 13 R13 0.06411 0.18798 -0.00003 0.06600 14 R14 0.00000 0.01859 0.00019 0.06659 15 R15 0.00336 -0.00075 0.00378 0.07021 16 R16 0.00405 -0.00062 0.00000 0.07935 17 A1 0.10965 0.10374 -0.00001 0.08200 18 A2 -0.04911 -0.03292 0.00108 0.08280 19 A3 -0.02402 -0.02283 0.00211 0.08321 20 A4 0.05151 0.00188 0.00012 0.08678 21 A5 0.01487 0.02581 0.00102 0.09707 22 A6 -0.00860 -0.00558 0.00162 0.09856 23 A7 -0.00064 -0.03483 -0.00009 0.14853 24 A8 -0.01036 0.02058 0.00003 0.14874 25 A9 0.01011 0.01241 0.00003 0.15760 26 A10 -0.10431 -0.09375 -0.00050 0.16305 27 A11 0.04922 0.03468 0.00013 0.19085 28 A12 0.02534 0.02782 0.00595 0.31734 29 A13 -0.05299 -0.03333 0.00038 0.36028 30 A14 -0.02038 -0.00767 -0.00001 0.36029 31 A15 0.00835 0.00085 0.00035 0.36032 32 A16 -0.10535 -0.09140 0.00001 0.36033 33 A17 -0.00318 -0.00090 0.00017 0.36052 34 A18 -0.03584 -0.02711 0.00027 0.36055 35 A19 0.01145 0.02175 0.00013 0.36058 36 A20 0.03543 0.02851 0.00060 0.36063 37 A21 0.02245 0.00706 0.00000 0.36366 38 A22 -0.00034 -0.03476 -0.00556 0.38814 39 A23 0.01008 0.01286 -0.00026 0.39293 40 A24 -0.01065 0.02006 0.00187 0.40484 41 A25 0.10974 0.10115 -0.00001 0.41485 42 A26 0.01506 0.02604 -0.00321 0.48964 43 A27 0.05107 0.00372 0.000001000.00000 44 A28 -0.02428 -0.02245 0.000001000.00000 45 A29 -0.04880 -0.03292 0.000001000.00000 46 A30 -0.00862 -0.00568 0.000001000.00000 47 D1 0.05113 0.05899 0.000001000.00000 48 D2 0.05152 0.06117 0.000001000.00000 49 D3 0.16952 0.11895 0.000001000.00000 50 D4 0.16991 0.12113 0.000001000.00000 51 D5 -0.02439 -0.02634 0.000001000.00000 52 D6 -0.02400 -0.02416 0.000001000.00000 53 D7 -0.00009 0.00028 0.000001000.00000 54 D8 0.00549 0.00230 0.000001000.00000 55 D9 0.00637 0.00254 0.000001000.00000 56 D10 -0.00632 -0.00219 0.000001000.00000 57 D11 -0.00074 -0.00017 0.000001000.00000 58 D12 0.00014 0.00008 0.000001000.00000 59 D13 -0.00546 -0.00181 0.000001000.00000 60 D14 0.00013 0.00021 0.000001000.00000 61 D15 0.00100 0.00046 0.000001000.00000 62 D16 0.06087 0.04354 0.000001000.00000 63 D17 0.17756 0.13495 0.000001000.00000 64 D18 -0.01727 -0.01251 0.000001000.00000 65 D19 0.05609 0.04311 0.000001000.00000 66 D20 0.17278 0.13451 0.000001000.00000 67 D21 -0.02205 -0.01294 0.000001000.00000 68 D22 -0.00003 0.00049 0.000001000.00000 69 D23 -0.00493 0.00899 0.000001000.00000 70 D24 0.01369 0.01325 0.000001000.00000 71 D25 -0.00474 -0.00853 0.000001000.00000 72 D26 -0.00964 -0.00003 0.000001000.00000 73 D27 0.00898 0.00423 0.000001000.00000 74 D28 -0.00527 -0.01235 0.000001000.00000 75 D29 -0.01017 -0.00385 0.000001000.00000 76 D30 0.00845 0.00041 0.000001000.00000 77 D31 -0.06062 -0.04326 0.000001000.00000 78 D32 -0.05571 -0.04270 0.000001000.00000 79 D33 0.00192 0.00511 0.000001000.00000 80 D34 0.00683 0.00568 0.000001000.00000 81 D35 -0.16274 -0.12792 0.000001000.00000 82 D36 -0.15782 -0.12736 0.000001000.00000 83 D37 -0.05162 -0.05780 0.000001000.00000 84 D38 0.02411 0.02637 0.000001000.00000 85 D39 -0.16967 -0.11824 0.000001000.00000 86 D40 -0.05210 -0.05990 0.000001000.00000 87 D41 0.02363 0.02428 0.000001000.00000 88 D42 -0.17015 -0.12034 0.000001000.00000 RFO step: Lambda0=1.872936965D-05 Lambda=-1.16322315D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01592375 RMS(Int)= 0.00029109 Iteration 2 RMS(Cart)= 0.00026967 RMS(Int)= 0.00018999 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60553 0.00010 0.00000 0.00538 0.00538 2.61091 R2 4.05359 0.00450 0.00000 -0.03331 -0.03330 4.02028 R3 2.02774 0.00037 0.00000 0.00145 0.00145 2.02919 R4 2.02875 0.00005 0.00000 0.00025 0.00025 2.02900 R5 2.60983 0.00163 0.00000 0.00661 0.00661 2.61644 R6 2.03640 -0.00133 0.00000 -0.00052 -0.00052 2.03587 R7 4.02284 0.00308 0.00000 -0.02523 -0.02524 3.99760 R8 2.02752 0.00044 0.00000 0.00159 0.00159 2.02910 R9 2.02841 0.00025 0.00000 0.00088 0.00088 2.02929 R10 2.60984 0.00173 0.00000 0.00714 0.00714 2.61698 R11 2.02846 0.00026 0.00000 0.00094 0.00094 2.02940 R12 2.02753 0.00045 0.00000 0.00166 0.00166 2.02919 R13 2.60525 0.00018 0.00000 0.00563 0.00563 2.61088 R14 2.03644 -0.00133 0.00000 -0.00050 -0.00050 2.03594 R15 2.02882 0.00003 0.00000 0.00019 0.00019 2.02901 R16 2.02770 0.00039 0.00000 0.00151 0.00151 2.02922 A1 1.78965 -0.00018 0.00000 0.01251 0.01241 1.80206 A2 2.09785 -0.00017 0.00000 -0.00461 -0.00501 2.09284 A3 2.07986 -0.00046 0.00000 -0.00814 -0.00851 2.07134 A4 1.74322 0.00121 0.00000 0.01730 0.01738 1.76060 A5 1.58193 0.00073 0.00000 0.01784 0.01791 1.59984 A6 2.01016 -0.00017 0.00000 -0.00929 -0.00976 2.00040 A7 2.10646 0.00298 0.00000 0.00386 0.00379 2.11025 A8 2.05560 -0.00138 0.00000 -0.00050 -0.00047 2.05513 A9 2.05652 -0.00156 0.00000 -0.00228 -0.00226 2.05427 A10 1.79567 -0.00011 0.00000 0.01036 0.01026 1.80593 A11 2.09945 -0.00055 0.00000 -0.00878 -0.00914 2.09032 A12 2.07701 -0.00051 0.00000 -0.00683 -0.00738 2.06963 A13 1.73729 0.00172 0.00000 0.01502 0.01516 1.75245 A14 1.58469 0.00119 0.00000 0.02937 0.02942 1.61411 A15 2.00993 -0.00020 0.00000 -0.00946 -0.01013 1.99980 A16 1.79478 -0.00002 0.00000 0.01069 0.01059 1.80537 A17 1.58772 0.00100 0.00000 0.02838 0.02842 1.61614 A18 1.74078 0.00151 0.00000 0.01361 0.01375 1.75453 A19 2.07542 -0.00040 0.00000 -0.00619 -0.00671 2.06871 A20 2.09786 -0.00046 0.00000 -0.00844 -0.00877 2.08908 A21 2.01061 -0.00028 0.00000 -0.00980 -0.01041 2.00020 A22 2.10707 0.00292 0.00000 0.00380 0.00372 2.11079 A23 2.05630 -0.00153 0.00000 -0.00224 -0.00221 2.05409 A24 2.05558 -0.00138 0.00000 -0.00091 -0.00088 2.05470 A25 1.78949 -0.00024 0.00000 0.01199 0.01189 1.80138 A26 1.58191 0.00073 0.00000 0.01820 0.01828 1.60019 A27 1.74353 0.00124 0.00000 0.01713 0.01721 1.76074 A28 2.07988 -0.00043 0.00000 -0.00804 -0.00841 2.07147 A29 2.09780 -0.00019 0.00000 -0.00464 -0.00502 2.09278 A30 2.01012 -0.00017 0.00000 -0.00920 -0.00967 2.00046 D1 1.16198 -0.00120 0.00000 -0.02414 -0.02421 1.13777 D2 -1.59315 -0.00091 0.00000 -0.02671 -0.02675 -1.61990 D3 3.07205 0.00009 0.00000 0.00394 0.00379 3.07584 D4 0.31692 0.00038 0.00000 0.00137 0.00125 0.31817 D5 -0.54644 -0.00182 0.00000 -0.05024 -0.05013 -0.59657 D6 2.98162 -0.00154 0.00000 -0.05281 -0.05267 2.92895 D7 -0.00008 0.00003 0.00000 -0.00008 -0.00008 -0.00016 D8 -2.09653 0.00031 0.00000 0.00174 0.00176 -2.09477 D9 2.16724 0.00022 0.00000 0.00585 0.00585 2.17310 D10 -2.16740 -0.00019 0.00000 -0.00628 -0.00629 -2.17369 D11 2.01934 0.00010 0.00000 -0.00446 -0.00446 2.01488 D12 -0.00007 0.00000 0.00000 -0.00036 -0.00036 -0.00044 D13 2.09636 -0.00028 0.00000 -0.00202 -0.00203 2.09433 D14 -0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00028 D15 -2.01950 -0.00009 0.00000 0.00391 0.00390 -2.01560 D16 -1.16515 0.00117 0.00000 0.02538 0.02543 -1.13972 D17 -3.07277 -0.00065 0.00000 0.00341 0.00361 -3.06917 D18 0.54924 0.00235 0.00000 0.06420 0.06406 0.61330 D19 1.58978 0.00092 0.00000 0.02834 0.02835 1.61813 D20 -0.31784 -0.00089 0.00000 0.00637 0.00653 -0.31132 D21 -2.97901 0.00210 0.00000 0.06716 0.06698 -2.91203 D22 0.00027 -0.00001 0.00000 -0.00010 -0.00010 0.00017 D23 2.09442 -0.00016 0.00000 0.00284 0.00290 2.09732 D24 -2.16797 -0.00009 0.00000 -0.00013 -0.00003 -2.16800 D25 2.16919 0.00002 0.00000 -0.00004 -0.00015 2.16904 D26 -2.01984 -0.00012 0.00000 0.00290 0.00285 -2.01699 D27 0.00095 -0.00006 0.00000 -0.00007 -0.00008 0.00087 D28 -2.09484 0.00021 0.00000 -0.00256 -0.00260 -2.09744 D29 -0.00068 0.00007 0.00000 0.00039 0.00040 -0.00029 D30 2.02011 0.00013 0.00000 -0.00259 -0.00253 2.01758 D31 1.16538 -0.00118 0.00000 -0.02520 -0.02526 1.14012 D32 -1.59059 -0.00087 0.00000 -0.02682 -0.02684 -1.61744 D33 -0.55159 -0.00222 0.00000 -0.06321 -0.06308 -0.61467 D34 2.97563 -0.00192 0.00000 -0.06483 -0.06466 2.91097 D35 3.07600 0.00047 0.00000 -0.00464 -0.00482 3.07118 D36 0.32003 0.00078 0.00000 -0.00626 -0.00640 0.31363 D37 -1.16263 0.00127 0.00000 0.02455 0.02461 -1.13802 D38 0.54568 0.00186 0.00000 0.05081 0.05069 0.59638 D39 -3.07295 -0.00002 0.00000 -0.00296 -0.00281 -3.07576 D40 1.59349 0.00093 0.00000 0.02588 0.02591 1.61940 D41 -2.98138 0.00152 0.00000 0.05214 0.05199 -2.92938 D42 -0.31682 -0.00036 0.00000 -0.00162 -0.00151 -0.31833 Item Value Threshold Converged? Maximum Force 0.004497 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.060013 0.001800 NO RMS Displacement 0.015955 0.001200 NO Predicted change in Energy=-5.905947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712207 -0.069424 -0.620722 2 6 0 1.999781 0.345274 0.488057 3 6 0 0.751531 -0.183322 0.769942 4 6 0 -0.440686 0.478707 -0.847286 5 6 0 0.444786 1.209010 -1.622136 6 6 0 1.513729 0.596467 -2.247452 7 1 0 3.651312 0.394113 -0.857910 8 1 0 2.244161 1.305505 0.911016 9 1 0 0.508897 2.269623 -1.444027 10 1 0 1.392732 -0.406814 -2.610269 11 1 0 2.224368 1.187237 -2.794320 12 1 0 2.626303 -1.092377 -0.935394 13 1 0 0.185115 0.199483 1.597942 14 1 0 0.568073 -1.216755 0.542962 15 1 0 -0.677531 -0.524910 -1.147202 16 1 0 -1.226273 0.984245 -0.317824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381635 0.000000 3 C 2.406484 1.384558 0.000000 4 C 3.208195 2.785109 2.115441 0.000000 5 C 2.788982 2.759885 2.784730 1.384846 0.000000 6 C 2.127443 2.789688 3.208377 2.407088 1.381618 7 H 1.073799 2.131095 3.375213 4.092887 3.395572 8 H 2.110857 1.077339 2.112925 3.314155 3.108685 9 H 3.317160 3.107862 3.313226 2.113099 1.077373 10 H 2.411046 3.245577 3.447740 2.693265 2.117993 11 H 2.557677 3.396077 4.092877 3.375717 2.131056 12 H 1.073699 2.117920 2.692456 3.447099 3.244536 13 H 3.373569 2.132162 1.073756 2.539436 3.384594 14 H 2.695892 2.119608 1.073853 2.413499 3.253796 15 H 3.460487 3.255656 2.415438 1.073914 2.119349 16 H 4.088226 3.386024 2.541291 1.073800 2.131711 6 7 8 9 10 6 C 0.000000 7 H 2.557545 0.000000 8 H 3.318462 2.437173 0.000000 9 H 2.110600 3.706190 3.080080 0.000000 10 H 1.073708 2.968743 4.007046 3.050344 0.000000 11 H 1.073815 2.532765 3.707276 2.436738 1.807344 12 H 2.410708 1.807290 3.050427 4.005641 2.190182 13 H 4.087771 4.252483 2.436149 3.693764 4.419838 14 H 3.459545 3.750160 3.050661 4.013285 3.358412 15 H 2.696231 4.434769 4.015341 3.050431 2.537814 16 H 3.373641 4.942751 3.695561 2.435435 3.748271 11 12 13 14 15 11 H 0.000000 12 H 2.968803 0.000000 13 H 4.942284 3.747812 0.000000 14 H 4.433953 2.537187 1.807034 0.000000 15 H 3.750395 3.358899 2.967274 2.210618 0.000000 16 H 4.252195 4.419966 2.505600 2.967328 1.807356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063818 1.202919 -0.180972 2 6 0 1.380215 0.000432 0.421386 3 6 0 1.057602 -1.203557 -0.181385 4 6 0 -1.057839 -1.203548 -0.181236 5 6 0 -1.379670 0.000957 0.421583 6 6 0 -1.063624 1.203533 -0.180741 7 1 0 1.266726 2.126450 0.327913 8 1 0 1.540858 -0.000031 1.486680 9 1 0 -1.539222 0.000692 1.487076 10 1 0 -1.095282 1.267397 -1.252080 11 1 0 -1.266039 2.126948 0.328586 12 1 0 1.094901 1.266461 -1.252338 13 1 0 1.251610 -2.126004 0.332818 14 1 0 1.104024 -1.270710 -1.252130 15 1 0 -1.106594 -1.270392 -1.251959 16 1 0 -1.253989 -2.125227 0.333622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417966 3.8051663 2.4066955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4075227218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000212 -0.000010 -0.001323 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.602646207 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001287894 0.000710345 0.003529510 2 6 0.001033690 -0.002249413 -0.000535799 3 6 -0.000395478 0.001882521 -0.000206533 4 6 0.000827264 0.001564370 0.000779684 5 6 -0.000031905 -0.001733927 -0.001788247 6 6 -0.002349265 0.002691770 -0.001287742 7 1 0.000024249 0.000336222 0.000199249 8 1 -0.000054017 -0.000950051 -0.000224548 9 1 -0.000189320 -0.000900233 -0.000372051 10 1 -0.000017509 -0.000456027 -0.000148585 11 1 -0.000051118 0.000366140 0.000116105 12 1 -0.000039168 -0.000446376 -0.000179599 13 1 0.000614802 -0.000148374 0.000749576 14 1 -0.000226376 -0.000441331 -0.000232440 15 1 -0.000014441 -0.000569076 0.000185848 16 1 -0.000419302 0.000343438 -0.000584428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529510 RMS 0.001061742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003199734 RMS 0.000656560 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 --- -0.21941 0.00603 0.01426 0.01706 0.02074 Eigenvalues --- 0.02475 0.04193 0.04867 0.05338 0.06040 Eigenvalues --- 0.06245 0.06478 0.06667 0.06755 0.07137 Eigenvalues --- 0.07911 0.08184 0.08262 0.08300 0.08649 Eigenvalues --- 0.09867 0.10008 0.14874 0.14898 0.15926 Eigenvalues --- 0.16357 0.19187 0.31464 0.36027 0.36030 Eigenvalues --- 0.36031 0.36034 0.36052 0.36055 0.36058 Eigenvalues --- 0.36063 0.36366 0.38675 0.39287 0.40473 Eigenvalues --- 0.41519 0.488601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.59307 -0.56122 0.18685 0.18676 -0.17793 R10 D17 D20 D35 D36 1 -0.17671 0.13204 0.13077 -0.12479 -0.12370 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06394 0.18676 -0.00255 -0.21941 2 R2 -0.57763 -0.56122 0.00000 0.00603 3 R3 0.00411 -0.00111 0.00000 0.01426 4 R4 0.00337 -0.00094 -0.00038 0.01706 5 R5 -0.06485 -0.17793 0.00000 0.02074 6 R6 0.00001 0.01814 0.00037 0.02475 7 R7 0.57196 0.59307 0.00000 0.04193 8 R8 -0.00420 -0.00285 -0.00019 0.04867 9 R9 -0.00351 0.00067 -0.00004 0.05338 10 R10 -0.06431 -0.17671 0.00027 0.06040 11 R11 -0.00349 0.00104 0.00002 0.06245 12 R12 -0.00423 -0.00224 0.00004 0.06478 13 R13 0.06402 0.18685 0.00002 0.06667 14 R14 -0.00001 0.01846 -0.00011 0.06755 15 R15 0.00338 -0.00084 0.00014 0.07137 16 R16 0.00408 -0.00088 -0.00001 0.07911 17 A1 0.10898 0.10030 0.00014 0.08184 18 A2 -0.05287 -0.03419 -0.00009 0.08262 19 A3 -0.02749 -0.02339 -0.00015 0.08300 20 A4 0.05286 -0.00170 -0.00004 0.08649 21 A5 0.01606 0.02165 -0.00037 0.09867 22 A6 -0.01135 -0.00477 -0.00021 0.10008 23 A7 -0.00040 -0.03427 -0.00004 0.14874 24 A8 -0.01006 0.02020 0.00001 0.14898 25 A9 0.00981 0.01199 -0.00001 0.15926 26 A10 -0.10485 -0.09613 -0.00096 0.16357 27 A11 0.05261 0.03963 0.00004 0.19187 28 A12 0.02947 0.03277 0.00248 0.31464 29 A13 -0.05430 -0.03824 0.00079 0.36027 30 A14 -0.01980 -0.01492 0.00024 0.36030 31 A15 0.01174 0.00625 0.00036 0.36031 32 A16 -0.10582 -0.09366 0.00057 0.36034 33 A17 -0.00228 -0.00773 -0.00001 0.36052 34 A18 -0.03682 -0.03151 -0.00004 0.36055 35 A19 0.01493 0.02604 0.00003 0.36058 36 A20 0.03821 0.03295 -0.00002 0.36063 37 A21 0.02462 0.01203 -0.00001 0.36366 38 A22 -0.00018 -0.03431 -0.00198 0.38675 39 A23 0.00980 0.01248 0.00007 0.39287 40 A24 -0.01031 0.01983 0.00023 0.40473 41 A25 0.10903 0.09770 0.00003 0.41519 42 A26 0.01623 0.02176 -0.00431 0.48860 43 A27 0.05247 0.00030 0.000001000.00000 44 A28 -0.02773 -0.02297 0.000001000.00000 45 A29 -0.05250 -0.03414 0.000001000.00000 46 A30 -0.01136 -0.00490 0.000001000.00000 47 D1 0.05130 0.06463 0.000001000.00000 48 D2 0.05108 0.06764 0.000001000.00000 49 D3 0.16923 0.11723 0.000001000.00000 50 D4 0.16902 0.12024 0.000001000.00000 51 D5 -0.02337 -0.01286 0.000001000.00000 52 D6 -0.02358 -0.00985 0.000001000.00000 53 D7 -0.00007 0.00033 0.000001000.00000 54 D8 0.00564 0.00141 0.000001000.00000 55 D9 0.00709 0.00146 0.000001000.00000 56 D10 -0.00705 -0.00097 0.000001000.00000 57 D11 -0.00134 0.00011 0.000001000.00000 58 D12 0.00011 0.00016 0.000001000.00000 59 D13 -0.00559 -0.00078 0.000001000.00000 60 D14 0.00013 0.00030 0.000001000.00000 61 D15 0.00158 0.00035 0.000001000.00000 62 D16 0.05889 0.03574 0.000001000.00000 63 D17 0.17517 0.13204 0.000001000.00000 64 D18 -0.01724 -0.02824 0.000001000.00000 65 D19 0.05488 0.03448 0.000001000.00000 66 D20 0.17117 0.13077 0.000001000.00000 67 D21 -0.02124 -0.02950 0.000001000.00000 68 D22 -0.00001 0.00054 0.000001000.00000 69 D23 -0.00534 0.00751 0.000001000.00000 70 D24 0.01428 0.01371 0.000001000.00000 71 D25 -0.00520 -0.00886 0.000001000.00000 72 D26 -0.01052 -0.00189 0.000001000.00000 73 D27 0.00910 0.00431 0.000001000.00000 74 D28 -0.00497 -0.01099 0.000001000.00000 75 D29 -0.01029 -0.00402 0.000001000.00000 76 D30 0.00933 0.00218 0.000001000.00000 77 D31 -0.05870 -0.03558 0.000001000.00000 78 D32 -0.05452 -0.03449 0.000001000.00000 79 D33 0.00209 0.02061 0.000001000.00000 80 D34 0.00626 0.02170 0.000001000.00000 81 D35 -0.16053 -0.12479 0.000001000.00000 82 D36 -0.15636 -0.12370 0.000001000.00000 83 D37 -0.05174 -0.06344 0.000001000.00000 84 D38 0.02311 0.01280 0.000001000.00000 85 D39 -0.16937 -0.11670 0.000001000.00000 86 D40 -0.05164 -0.06609 0.000001000.00000 87 D41 0.02320 0.01015 0.000001000.00000 88 D42 -0.16927 -0.11935 0.000001000.00000 RFO step: Lambda0=2.953654096D-05 Lambda=-9.56103037D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00440977 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61091 -0.00166 0.00000 0.00046 0.00046 2.61137 R2 4.02028 0.00320 0.00000 -0.00937 -0.00938 4.01091 R3 2.02919 0.00012 0.00000 0.00042 0.00042 2.02961 R4 2.02900 0.00048 0.00000 0.00150 0.00150 2.03050 R5 2.61644 -0.00029 0.00000 -0.00229 -0.00229 2.61415 R6 2.03587 -0.00095 0.00000 -0.00114 -0.00114 2.03473 R7 3.99760 0.00084 0.00000 0.00635 0.00635 4.00396 R8 2.02910 0.00020 0.00000 0.00060 0.00060 2.02971 R9 2.02929 0.00051 0.00000 0.00161 0.00161 2.03089 R10 2.61698 -0.00049 0.00000 -0.00265 -0.00265 2.61433 R11 2.02940 0.00048 0.00000 0.00153 0.00153 2.03094 R12 2.02919 0.00018 0.00000 0.00057 0.00057 2.02975 R13 2.61088 -0.00168 0.00000 0.00046 0.00046 2.61134 R14 2.03594 -0.00096 0.00000 -0.00117 -0.00117 2.03477 R15 2.02901 0.00048 0.00000 0.00149 0.00149 2.03051 R16 2.02922 0.00011 0.00000 0.00039 0.00039 2.02961 A1 1.80206 -0.00012 0.00000 0.00488 0.00486 1.80692 A2 2.09284 -0.00024 0.00000 -0.00350 -0.00352 2.08932 A3 2.07134 0.00013 0.00000 -0.00011 -0.00011 2.07123 A4 1.76060 0.00062 0.00000 0.00355 0.00357 1.76417 A5 1.59984 -0.00051 0.00000 -0.00047 -0.00047 1.59937 A6 2.00040 0.00012 0.00000 -0.00046 -0.00047 1.99994 A7 2.11025 0.00150 0.00000 0.00221 0.00220 2.11245 A8 2.05513 -0.00073 0.00000 -0.00175 -0.00175 2.05338 A9 2.05427 -0.00084 0.00000 -0.00247 -0.00247 2.05180 A10 1.80593 0.00021 0.00000 0.00207 0.00205 1.80798 A11 2.09032 -0.00048 0.00000 -0.00313 -0.00314 2.08718 A12 2.06963 0.00013 0.00000 0.00170 0.00170 2.07133 A13 1.75245 0.00093 0.00000 0.00389 0.00390 1.75635 A14 1.61411 -0.00062 0.00000 -0.00296 -0.00295 1.61116 A15 1.99980 0.00008 0.00000 -0.00010 -0.00010 1.99969 A16 1.80537 0.00030 0.00000 0.00228 0.00227 1.80764 A17 1.61614 -0.00075 0.00000 -0.00364 -0.00363 1.61251 A18 1.75453 0.00079 0.00000 0.00303 0.00304 1.75756 A19 2.06871 0.00020 0.00000 0.00202 0.00203 2.07073 A20 2.08908 -0.00043 0.00000 -0.00272 -0.00272 2.08636 A21 2.00020 0.00004 0.00000 -0.00019 -0.00019 2.00001 A22 2.11079 0.00147 0.00000 0.00203 0.00202 2.11281 A23 2.05409 -0.00084 0.00000 -0.00247 -0.00247 2.05162 A24 2.05470 -0.00070 0.00000 -0.00157 -0.00157 2.05313 A25 1.80138 -0.00006 0.00000 0.00513 0.00511 1.80649 A26 1.60019 -0.00053 0.00000 -0.00045 -0.00045 1.59974 A27 1.76074 0.00059 0.00000 0.00349 0.00351 1.76425 A28 2.07147 0.00014 0.00000 -0.00012 -0.00013 2.07134 A29 2.09278 -0.00026 0.00000 -0.00359 -0.00361 2.08917 A30 2.00046 0.00013 0.00000 -0.00046 -0.00047 1.99999 D1 1.13777 -0.00106 0.00000 -0.00780 -0.00781 1.12996 D2 -1.61990 -0.00067 0.00000 -0.00142 -0.00142 -1.62132 D3 3.07584 -0.00048 0.00000 -0.00159 -0.00160 3.07424 D4 0.31817 -0.00010 0.00000 0.00480 0.00479 0.32296 D5 -0.59657 -0.00042 0.00000 -0.01011 -0.01011 -0.60668 D6 2.92895 -0.00004 0.00000 -0.00372 -0.00372 2.92523 D7 -0.00016 0.00001 0.00000 0.00015 0.00015 -0.00001 D8 -2.09477 0.00003 0.00000 -0.00047 -0.00046 -2.09523 D9 2.17310 -0.00005 0.00000 -0.00033 -0.00031 2.17278 D10 -2.17369 0.00006 0.00000 0.00059 0.00058 -2.17311 D11 2.01488 0.00008 0.00000 -0.00002 -0.00003 2.01486 D12 -0.00044 0.00000 0.00000 0.00012 0.00012 -0.00032 D13 2.09433 -0.00002 0.00000 0.00073 0.00072 2.09505 D14 -0.00028 0.00000 0.00000 0.00011 0.00011 -0.00017 D15 -2.01560 -0.00008 0.00000 0.00025 0.00026 -2.01534 D16 -1.13972 0.00087 0.00000 0.00915 0.00915 -1.13057 D17 -3.06917 -0.00020 0.00000 0.00433 0.00434 -3.06483 D18 0.61330 0.00031 0.00000 0.00745 0.00745 0.62075 D19 1.61813 0.00051 0.00000 0.00292 0.00291 1.62105 D20 -0.31132 -0.00057 0.00000 -0.00190 -0.00190 -0.31321 D21 -2.91203 -0.00005 0.00000 0.00122 0.00121 -2.91082 D22 0.00017 -0.00001 0.00000 0.00002 0.00002 0.00019 D23 2.09732 0.00003 0.00000 0.00147 0.00147 2.09879 D24 -2.16800 0.00002 0.00000 0.00086 0.00086 -2.16714 D25 2.16904 -0.00007 0.00000 -0.00101 -0.00101 2.16803 D26 -2.01699 -0.00003 0.00000 0.00044 0.00044 -2.01655 D27 0.00087 -0.00004 0.00000 -0.00016 -0.00016 0.00071 D28 -2.09744 0.00000 0.00000 -0.00125 -0.00125 -2.09869 D29 -0.00029 0.00004 0.00000 0.00020 0.00020 -0.00009 D30 2.01758 0.00002 0.00000 -0.00041 -0.00041 2.01717 D31 1.14012 -0.00089 0.00000 -0.00934 -0.00934 1.13078 D32 -1.61744 -0.00052 0.00000 -0.00316 -0.00316 -1.62059 D33 -0.61467 -0.00025 0.00000 -0.00708 -0.00707 -0.62174 D34 2.91097 0.00012 0.00000 -0.00090 -0.00090 2.91007 D35 3.07118 0.00010 0.00000 -0.00526 -0.00526 3.06592 D36 0.31363 0.00047 0.00000 0.00092 0.00092 0.31455 D37 -1.13802 0.00106 0.00000 0.00775 0.00775 -1.13027 D38 0.59638 0.00044 0.00000 0.01021 0.01021 0.60659 D39 -3.07576 0.00048 0.00000 0.00147 0.00149 -3.07427 D40 1.61940 0.00066 0.00000 0.00138 0.00138 1.62078 D41 -2.92938 0.00004 0.00000 0.00384 0.00384 -2.92554 D42 -0.31833 0.00009 0.00000 -0.00490 -0.00489 -0.32322 Item Value Threshold Converged? Maximum Force 0.003200 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.013045 0.001800 NO RMS Displacement 0.004412 0.001200 NO Predicted change in Energy=-3.311927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.711321 -0.068087 -0.622712 2 6 0 2.001461 0.340432 0.490302 3 6 0 0.752322 -0.183328 0.771330 4 6 0 -0.441567 0.479946 -0.848552 5 6 0 0.441733 1.206960 -1.626460 6 6 0 1.515596 0.596230 -2.245626 7 1 0 3.651170 0.397008 -0.854868 8 1 0 2.247093 1.298602 0.915660 9 1 0 0.503409 2.267518 -1.450924 10 1 0 1.397912 -0.407555 -2.610475 11 1 0 2.222747 1.190810 -2.793290 12 1 0 2.628304 -1.091239 -0.940208 13 1 0 0.190606 0.201411 1.602047 14 1 0 0.563340 -1.216626 0.544241 15 1 0 -0.680155 -0.525713 -1.143107 16 1 0 -1.226785 0.989695 -0.321979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381879 0.000000 3 C 2.407138 1.383348 0.000000 4 C 3.208122 2.789333 2.118802 0.000000 5 C 2.790033 2.768448 2.789044 1.383442 0.000000 6 C 2.122480 2.790483 3.208165 2.407452 1.381861 7 H 1.074024 2.129372 3.374112 4.093583 3.398804 8 H 2.109487 1.076733 2.109808 3.318363 3.119310 9 H 3.319015 3.118682 3.317683 2.109798 1.076754 10 H 2.406550 3.246317 3.450170 2.697353 2.118778 11 H 2.556351 3.399130 4.093522 3.374301 2.129264 12 H 1.074494 2.118719 2.696845 3.449802 3.245575 13 H 3.372860 2.129436 1.074076 2.546106 3.390789 14 H 2.700879 2.120267 1.074703 2.414138 3.255841 15 H 3.461552 3.257191 2.415427 1.074726 2.120004 16 H 4.088768 3.391595 2.547190 1.074100 2.129044 6 7 8 9 10 6 C 0.000000 7 H 2.556281 0.000000 8 H 3.319961 2.432915 0.000000 9 H 2.109331 3.709783 3.095150 0.000000 10 H 1.074499 2.967601 4.008205 3.049706 0.000000 11 H 1.074023 2.535349 3.710596 2.432565 1.807912 12 H 2.406198 1.807877 3.049739 4.007151 2.184281 13 H 4.088528 4.248552 2.429834 3.699631 4.424225 14 H 3.460721 3.754467 3.049483 4.015412 3.362044 15 H 2.701041 4.437891 4.016893 3.049215 2.546663 16 H 3.372816 4.942641 3.700676 2.429181 3.752140 11 12 13 14 15 11 H 0.000000 12 H 2.967514 0.000000 13 H 4.942418 3.751849 0.000000 14 H 4.437172 2.546249 1.807958 0.000000 15 H 3.754517 3.362572 2.970320 2.206985 0.000000 16 H 4.248188 4.424274 2.516399 2.970309 1.808180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061469 1.203342 -0.179672 2 6 0 1.384416 0.000127 0.418298 3 6 0 1.059146 -1.203795 -0.180385 4 6 0 -1.059657 -1.203498 -0.180179 5 6 0 -1.384031 0.000809 0.418433 6 6 0 -1.061012 1.203954 -0.179597 7 1 0 1.268144 2.124583 0.332312 8 1 0 1.548177 -0.000908 1.482505 9 1 0 -1.546972 -0.000039 1.482787 10 1 0 -1.092129 1.271765 -1.251502 11 1 0 -1.267205 2.125136 0.332686 12 1 0 1.092152 1.270955 -1.251597 13 1 0 1.257220 -2.123953 0.337027 14 1 0 1.102395 -1.275273 -1.251836 15 1 0 -1.104590 -1.274867 -1.251591 16 1 0 -1.259178 -2.123042 0.337817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442239 3.7994040 2.4027556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3581205278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000022 0.000028 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602692280 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001587226 -0.000080712 0.002016777 2 6 -0.000221195 -0.001205025 -0.000892819 3 6 -0.000132561 0.000617142 0.000916177 4 6 -0.000587051 0.001042798 -0.000012965 5 6 0.000256128 -0.001457439 -0.000203871 6 6 -0.001205027 0.001469303 -0.001713416 7 1 -0.000038630 0.000156028 0.000003838 8 1 0.000208401 -0.000526129 0.000049328 9 1 -0.000160989 -0.000329429 -0.000448071 10 1 -0.000050690 0.000145386 -0.000085003 11 1 0.000046948 0.000105473 0.000107302 12 1 0.000111752 0.000055094 0.000130630 13 1 0.000338458 -0.000259969 0.000378440 14 1 -0.000160422 0.000259693 -0.000273233 15 1 0.000278554 -0.000007325 0.000418896 16 1 -0.000270901 0.000015110 -0.000392010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016777 RMS 0.000678311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171573 RMS 0.000426635 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20118 0.00602 0.01240 0.01420 0.02078 Eigenvalues --- 0.02959 0.04192 0.05153 0.05338 0.06064 Eigenvalues --- 0.06247 0.06482 0.06680 0.06852 0.07139 Eigenvalues --- 0.07899 0.08203 0.08272 0.08307 0.08667 Eigenvalues --- 0.09771 0.10088 0.14849 0.14873 0.15975 Eigenvalues --- 0.16170 0.19232 0.28601 0.36029 0.36030 Eigenvalues --- 0.36032 0.36051 0.36053 0.36057 0.36059 Eigenvalues --- 0.36176 0.36366 0.37753 0.39306 0.40466 Eigenvalues --- 0.41538 0.468621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62319 -0.50776 0.18437 0.18434 -0.17769 R10 D20 D36 D3 D39 1 -0.17609 0.14300 -0.13176 0.12880 -0.12755 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06398 0.18437 -0.00137 -0.20118 2 R2 -0.57698 -0.50776 0.00002 0.00602 3 R3 0.00413 -0.00241 0.00086 0.01240 4 R4 0.00339 -0.00529 -0.00003 0.01420 5 R5 -0.06470 -0.17769 0.00000 0.02078 6 R6 0.00001 0.01860 -0.00048 0.02959 7 R7 0.57317 0.62319 0.00000 0.04192 8 R8 -0.00418 -0.00462 -0.00025 0.05153 9 R9 -0.00348 -0.00427 -0.00002 0.05338 10 R10 -0.06417 -0.17609 -0.00013 0.06064 11 R11 -0.00347 -0.00378 0.00001 0.06247 12 R12 -0.00421 -0.00399 0.00004 0.06482 13 R13 0.06405 0.18434 0.00002 0.06680 14 R14 -0.00001 0.01894 -0.00022 0.06852 15 R15 0.00341 -0.00519 -0.00001 0.07139 16 R16 0.00410 -0.00209 -0.00003 0.07899 17 A1 0.10844 0.07773 -0.00027 0.08203 18 A2 -0.05368 -0.02027 -0.00009 0.08272 19 A3 -0.02807 -0.02237 -0.00013 0.08307 20 A4 0.05348 -0.01618 -0.00004 0.08667 21 A5 0.01654 0.01906 -0.00035 0.09771 22 A6 -0.01168 -0.00008 0.00010 0.10088 23 A7 -0.00027 -0.02939 0.00001 0.14849 24 A8 -0.00982 0.02182 0.00000 0.14873 25 A9 0.00965 0.01619 0.00004 0.15975 26 A10 -0.10562 -0.11453 0.00043 0.16170 27 A11 0.05306 0.05525 0.00003 0.19232 28 A12 0.02945 0.03011 0.00288 0.28601 29 A13 -0.05450 -0.05234 0.00002 0.36029 30 A14 -0.01888 -0.01377 0.00000 0.36030 31 A15 0.01188 0.01008 0.00003 0.36032 32 A16 -0.10656 -0.11194 0.00003 0.36051 33 A17 -0.00142 -0.00438 0.00002 0.36053 34 A18 -0.03706 -0.04231 0.00002 0.36057 35 A19 0.01490 0.02215 0.00002 0.36059 36 A20 0.03861 0.04659 -0.00024 0.36176 37 A21 0.02459 0.01608 -0.00001 0.36366 38 A22 -0.00003 -0.02902 -0.00134 0.37753 39 A23 0.00964 0.01675 -0.00004 0.39306 40 A24 -0.01008 0.02092 0.00054 0.40466 41 A25 0.10849 0.07438 -0.00001 0.41538 42 A26 0.01672 0.01868 -0.00147 0.46862 43 A27 0.05310 -0.01393 0.000001000.00000 44 A28 -0.02832 -0.02172 0.000001000.00000 45 A29 -0.05333 -0.01999 0.000001000.00000 46 A30 -0.01169 -0.00016 0.000001000.00000 47 D1 0.05225 0.10380 0.000001000.00000 48 D2 0.05140 0.07526 0.000001000.00000 49 D3 0.16982 0.12880 0.000001000.00000 50 D4 0.16897 0.10027 0.000001000.00000 51 D5 -0.02248 0.04243 0.000001000.00000 52 D6 -0.02333 0.01389 0.000001000.00000 53 D7 -0.00006 -0.00028 0.000001000.00000 54 D8 0.00585 0.00405 0.000001000.00000 55 D9 0.00735 0.00165 0.000001000.00000 56 D10 -0.00729 -0.00232 0.000001000.00000 57 D11 -0.00137 0.00202 0.000001000.00000 58 D12 0.00012 -0.00038 0.000001000.00000 59 D13 -0.00579 -0.00461 0.000001000.00000 60 D14 0.00012 -0.00028 0.000001000.00000 61 D15 0.00161 -0.00268 0.000001000.00000 62 D16 0.05734 -0.00573 0.000001000.00000 63 D17 0.17383 0.11326 0.000001000.00000 64 D18 -0.01836 -0.08046 0.000001000.00000 65 D19 0.05400 0.02401 0.000001000.00000 66 D20 0.17049 0.14300 0.000001000.00000 67 D21 -0.02169 -0.05073 0.000001000.00000 68 D22 -0.00001 0.00028 0.000001000.00000 69 D23 -0.00501 0.00096 0.000001000.00000 70 D24 0.01485 0.01068 0.000001000.00000 71 D25 -0.00583 -0.00570 0.000001000.00000 72 D26 -0.01082 -0.00502 0.000001000.00000 73 D27 0.00904 0.00470 0.000001000.00000 74 D28 -0.00525 -0.00552 0.000001000.00000 75 D29 -0.01024 -0.00484 0.000001000.00000 76 D30 0.00962 0.00487 0.000001000.00000 77 D31 -0.05714 0.00657 0.000001000.00000 78 D32 -0.05363 -0.02306 0.000001000.00000 79 D33 0.00331 0.07126 0.000001000.00000 80 D34 0.00682 0.04163 0.000001000.00000 81 D35 -0.15934 -0.10213 0.000001000.00000 82 D36 -0.15583 -0.13176 0.000001000.00000 83 D37 -0.05269 -0.10201 0.000001000.00000 84 D38 0.02222 -0.04285 0.000001000.00000 85 D39 -0.16994 -0.12755 0.000001000.00000 86 D40 -0.05196 -0.07326 0.000001000.00000 87 D41 0.02295 -0.01410 0.000001000.00000 88 D42 -0.16921 -0.09881 0.000001000.00000 RFO step: Lambda0=9.358575859D-06 Lambda=-1.11925220D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00990488 RMS(Int)= 0.00007121 Iteration 2 RMS(Cart)= 0.00007017 RMS(Int)= 0.00002721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00042 0.00000 0.00351 0.00350 2.61487 R2 4.01091 0.00217 0.00000 -0.01455 -0.01456 3.99634 R3 2.02961 0.00003 0.00000 0.00048 0.00048 2.03009 R4 2.03050 -0.00010 0.00000 -0.00015 -0.00015 2.03035 R5 2.61415 0.00010 0.00000 -0.00092 -0.00092 2.61323 R6 2.03473 -0.00040 0.00000 -0.00036 -0.00036 2.03437 R7 4.00396 0.00087 0.00000 0.00961 0.00962 4.01358 R8 2.02971 0.00002 0.00000 0.00040 0.00040 2.03011 R9 2.03089 -0.00016 0.00000 -0.00059 -0.00059 2.03031 R10 2.61433 0.00006 0.00000 -0.00106 -0.00105 2.61327 R11 2.03094 -0.00017 0.00000 -0.00064 -0.00064 2.03030 R12 2.02975 0.00001 0.00000 0.00034 0.00034 2.03010 R13 2.61134 -0.00042 0.00000 0.00357 0.00357 2.61491 R14 2.03477 -0.00041 0.00000 -0.00039 -0.00039 2.03438 R15 2.03051 -0.00010 0.00000 -0.00017 -0.00017 2.03034 R16 2.02961 0.00003 0.00000 0.00050 0.00050 2.03010 A1 1.80692 -0.00025 0.00000 0.00563 0.00556 1.81248 A2 2.08932 -0.00003 0.00000 -0.00501 -0.00505 2.08427 A3 2.07123 0.00002 0.00000 -0.00090 -0.00095 2.07028 A4 1.76417 0.00037 0.00000 0.00566 0.00572 1.76989 A5 1.59937 -0.00015 0.00000 0.00646 0.00646 1.60584 A6 1.99994 0.00002 0.00000 -0.00320 -0.00326 1.99667 A7 2.11245 0.00139 0.00000 0.00970 0.00967 2.12211 A8 2.05338 -0.00069 0.00000 -0.00515 -0.00513 2.04825 A9 2.05180 -0.00065 0.00000 -0.00365 -0.00364 2.04816 A10 1.80798 -0.00004 0.00000 0.00135 0.00128 1.80927 A11 2.08718 -0.00015 0.00000 -0.00174 -0.00176 2.08542 A12 2.07133 0.00008 0.00000 0.00226 0.00226 2.07358 A13 1.75635 0.00060 0.00000 0.00960 0.00963 1.76597 A14 1.61116 -0.00046 0.00000 -0.00966 -0.00963 1.60153 A15 1.99969 0.00001 0.00000 -0.00139 -0.00136 1.99833 A16 1.80764 -0.00001 0.00000 0.00165 0.00159 1.80922 A17 1.61251 -0.00054 0.00000 -0.01153 -0.01149 1.60102 A18 1.75756 0.00053 0.00000 0.00767 0.00769 1.76525 A19 2.07073 0.00013 0.00000 0.00316 0.00316 2.07389 A20 2.08636 -0.00011 0.00000 -0.00061 -0.00062 2.08574 A21 2.00001 -0.00001 0.00000 -0.00167 -0.00165 1.99836 A22 2.11281 0.00137 0.00000 0.00931 0.00927 2.12208 A23 2.05162 -0.00065 0.00000 -0.00338 -0.00338 2.04825 A24 2.05313 -0.00068 0.00000 -0.00488 -0.00486 2.04827 A25 1.80649 -0.00022 0.00000 0.00605 0.00599 1.81248 A26 1.59974 -0.00016 0.00000 0.00635 0.00635 1.60609 A27 1.76425 0.00036 0.00000 0.00548 0.00554 1.76979 A28 2.07134 0.00003 0.00000 -0.00117 -0.00123 2.07011 A29 2.08917 -0.00003 0.00000 -0.00476 -0.00480 2.08437 A30 1.99999 0.00002 0.00000 -0.00327 -0.00333 1.99666 D1 1.12996 -0.00054 0.00000 -0.01189 -0.01192 1.11803 D2 -1.62132 -0.00051 0.00000 -0.01355 -0.01357 -1.63489 D3 3.07424 -0.00026 0.00000 -0.00326 -0.00331 3.07093 D4 0.32296 -0.00023 0.00000 -0.00492 -0.00495 0.31801 D5 -0.60668 -0.00022 0.00000 -0.02261 -0.02261 -0.62928 D6 2.92523 -0.00019 0.00000 -0.02428 -0.02425 2.90098 D7 -0.00001 0.00000 0.00000 0.00065 0.00065 0.00064 D8 -2.09523 0.00006 0.00000 -0.00104 -0.00104 -2.09627 D9 2.17278 0.00003 0.00000 0.00017 0.00017 2.17295 D10 -2.17311 -0.00003 0.00000 0.00150 0.00150 -2.17162 D11 2.01486 0.00003 0.00000 -0.00019 -0.00019 2.01466 D12 -0.00032 0.00001 0.00000 0.00102 0.00102 0.00070 D13 2.09505 -0.00006 0.00000 0.00259 0.00259 2.09763 D14 -0.00017 0.00000 0.00000 0.00090 0.00090 0.00073 D15 -2.01534 -0.00003 0.00000 0.00210 0.00211 -2.01324 D16 -1.13057 0.00043 0.00000 0.01355 0.01355 -1.11702 D17 -3.06483 -0.00021 0.00000 0.00149 0.00151 -3.06332 D18 0.62075 -0.00011 0.00000 0.00364 0.00363 0.62438 D19 1.62105 0.00039 0.00000 0.01489 0.01487 1.63592 D20 -0.31321 -0.00025 0.00000 0.00282 0.00283 -0.31038 D21 -2.91082 -0.00015 0.00000 0.00497 0.00495 -2.90587 D22 0.00019 -0.00001 0.00000 0.00039 0.00039 0.00058 D23 2.09879 -0.00003 0.00000 0.00051 0.00052 2.09931 D24 -2.16714 -0.00010 0.00000 -0.00281 -0.00282 -2.16996 D25 2.16803 0.00006 0.00000 0.00304 0.00306 2.17109 D26 -2.01655 0.00004 0.00000 0.00315 0.00318 -2.01337 D27 0.00071 -0.00003 0.00000 -0.00016 -0.00016 0.00055 D28 -2.09869 0.00005 0.00000 0.00071 0.00070 -2.09799 D29 -0.00009 0.00003 0.00000 0.00083 0.00083 0.00074 D30 2.01717 -0.00004 0.00000 -0.00249 -0.00251 2.01466 D31 1.13078 -0.00044 0.00000 -0.01432 -0.01432 1.11646 D32 -1.62059 -0.00040 0.00000 -0.01609 -0.01608 -1.63667 D33 -0.62174 0.00016 0.00000 -0.00267 -0.00267 -0.62441 D34 2.91007 0.00020 0.00000 -0.00444 -0.00442 2.90565 D35 3.06592 0.00015 0.00000 -0.00392 -0.00393 3.06199 D36 0.31455 0.00019 0.00000 -0.00569 -0.00569 0.30886 D37 -1.13027 0.00055 0.00000 0.01153 0.01156 -1.11870 D38 0.60659 0.00023 0.00000 0.02227 0.02227 0.62886 D39 -3.07427 0.00027 0.00000 0.00270 0.00275 -3.07152 D40 1.62078 0.00051 0.00000 0.01362 0.01364 1.63442 D41 -2.92554 0.00019 0.00000 0.02437 0.02434 -2.90120 D42 -0.32322 0.00024 0.00000 0.00479 0.00482 -0.31840 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.034743 0.001800 NO RMS Displacement 0.009904 0.001200 NO Predicted change in Energy=-5.164766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712227 -0.066232 -0.627571 2 6 0 2.002164 0.331544 0.491490 3 6 0 0.750386 -0.182819 0.775725 4 6 0 -0.446041 0.482799 -0.847987 5 6 0 0.437951 1.201256 -1.632043 6 6 0 1.520782 0.595471 -2.244631 7 1 0 3.652458 0.403239 -0.850356 8 1 0 2.256294 1.283060 0.926212 9 1 0 0.492393 2.264038 -1.469309 10 1 0 1.406510 -0.404955 -2.619392 11 1 0 2.221889 1.197296 -2.792667 12 1 0 2.641163 -1.090220 -0.945002 13 1 0 0.198168 0.202133 1.612958 14 1 0 0.549229 -1.212674 0.544957 15 1 0 -0.684720 -0.526529 -1.128342 16 1 0 -1.232346 0.998656 -0.328665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383732 0.000000 3 C 2.414882 1.382862 0.000000 4 C 3.213203 2.794778 2.123894 0.000000 5 C 2.790666 2.777148 2.794750 1.382884 0.000000 6 C 2.114774 2.790652 3.212755 2.414892 1.383750 7 H 1.074277 2.128183 3.377814 4.099272 3.403075 8 H 2.107773 1.076545 2.106942 3.330287 3.139702 9 H 3.326611 3.139852 3.330743 2.107015 1.076546 10 H 2.405614 3.251895 3.465063 2.712550 2.119641 11 H 2.554325 3.403453 4.099203 3.377890 2.128262 12 H 1.074413 2.119727 2.712806 3.466213 3.252235 13 H 3.378237 2.128107 1.074287 2.559302 3.403788 14 H 2.714353 2.120964 1.074392 2.409457 3.252502 15 H 3.464375 3.252613 2.408970 1.074388 2.121167 16 H 4.096704 3.402903 2.558669 1.074281 2.128317 6 7 8 9 10 6 C 0.000000 7 H 2.554407 0.000000 8 H 3.326860 2.424779 0.000000 9 H 2.107800 3.719097 3.132441 0.000000 10 H 1.074410 2.971018 4.017815 3.046608 0.000000 11 H 1.074285 2.539612 3.720028 2.424948 1.806122 12 H 2.405378 1.806127 3.046642 4.017855 2.190329 13 H 4.096952 4.247409 2.424027 3.719999 4.443133 14 H 3.463395 3.766710 3.047641 4.018460 3.376454 15 H 2.714632 4.444419 4.018130 3.047806 2.571236 16 H 3.378343 4.948534 3.718361 2.424250 3.765782 11 12 13 14 15 11 H 0.000000 12 H 2.970251 0.000000 13 H 4.949276 3.765842 0.000000 14 H 4.443589 2.571218 1.807083 0.000000 15 H 3.766953 3.378293 2.970718 2.189373 0.000000 16 H 4.247647 4.443799 2.539827 2.971061 1.807088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057819 1.207232 -0.177273 2 6 0 1.388553 -0.000380 0.411795 3 6 0 1.061469 -1.207647 -0.177977 4 6 0 -1.062424 -1.207150 -0.177441 5 6 0 -1.388595 0.000643 0.411811 6 6 0 -1.056955 1.207736 -0.177854 7 1 0 1.270365 2.123370 0.341945 8 1 0 1.566121 -0.000648 1.473594 9 1 0 -1.566320 0.001038 1.473585 10 1 0 -1.094555 1.284633 -1.248848 11 1 0 -1.269246 2.124363 0.340621 12 1 0 1.095773 1.284893 -1.248203 13 1 0 1.269733 -2.124039 0.342545 14 1 0 1.094195 -1.286324 -1.248985 15 1 0 -1.095178 -1.286603 -1.248386 16 1 0 -1.270093 -2.123283 0.343763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309836 3.7951187 2.3920087 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1362624709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000069 0.000024 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.602736197 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000503721 -0.000626592 0.000607236 2 6 -0.001661574 0.000124772 0.000218099 3 6 0.002791467 -0.000374774 0.001678532 4 6 -0.000488167 0.001452349 -0.002750076 5 6 -0.000782883 -0.000392804 0.001439680 6 6 -0.000595861 -0.000010499 -0.000850038 7 1 -0.000126598 0.000130540 -0.000021327 8 1 -0.000030580 -0.000042681 -0.000023089 9 1 -0.000002590 -0.000062587 0.000023978 10 1 0.000093880 -0.000244102 0.000223715 11 1 0.000015014 0.000051962 0.000187978 12 1 -0.000244117 -0.000054137 -0.000219760 13 1 0.000072266 0.000047406 -0.000125500 14 1 -0.000090539 0.000120166 -0.000480894 15 1 0.000420773 -0.000148473 0.000181250 16 1 0.000125787 0.000029455 -0.000089784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791467 RMS 0.000780759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819762 RMS 0.000358748 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20068 0.00602 0.01412 0.01702 0.02073 Eigenvalues --- 0.03135 0.04167 0.05008 0.05340 0.06019 Eigenvalues --- 0.06253 0.06486 0.06670 0.06711 0.07168 Eigenvalues --- 0.07877 0.08039 0.08280 0.08317 0.08697 Eigenvalues --- 0.09669 0.10195 0.14882 0.14905 0.16015 Eigenvalues --- 0.16046 0.19321 0.27111 0.36029 0.36030 Eigenvalues --- 0.36031 0.36053 0.36054 0.36059 0.36060 Eigenvalues --- 0.36177 0.36366 0.37605 0.39314 0.40436 Eigenvalues --- 0.41581 0.461891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.63055 -0.51982 0.18670 0.18667 -0.18182 R10 D20 D36 D3 D39 1 -0.18052 0.14759 -0.13799 0.12573 -0.12427 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06401 0.18670 0.00168 -0.20068 2 R2 -0.57632 -0.51982 0.00001 0.00602 3 R3 0.00416 -0.00172 0.00000 0.01412 4 R4 0.00342 -0.00485 -0.00014 0.01702 5 R5 -0.06445 -0.18182 0.00001 0.02073 6 R6 0.00001 0.01742 -0.00001 0.03135 7 R7 0.57500 0.63055 -0.00001 0.04167 8 R8 -0.00416 -0.00428 0.00079 0.05008 9 R9 -0.00346 -0.00483 0.00011 0.05340 10 R10 -0.06393 -0.18052 0.00002 0.06019 11 R11 -0.00344 -0.00443 -0.00003 0.06253 12 R12 -0.00419 -0.00373 -0.00003 0.06486 13 R13 0.06405 0.18667 0.00002 0.06670 14 R14 -0.00001 0.01770 -0.00002 0.06711 15 R15 0.00343 -0.00475 0.00005 0.07168 16 R16 0.00413 -0.00141 0.00001 0.07877 17 A1 0.10770 0.08650 0.00004 0.08039 18 A2 -0.05498 -0.02683 -0.00012 0.08280 19 A3 -0.02951 -0.02681 0.00022 0.08317 20 A4 0.05467 -0.00465 -0.00004 0.08697 21 A5 0.01694 0.02811 0.00002 0.09669 22 A6 -0.01261 -0.00635 0.00041 0.10195 23 A7 -0.00018 -0.01922 0.00010 0.14882 24 A8 -0.00943 0.01751 -0.00001 0.14905 25 A9 0.00949 0.01203 -0.00053 0.16015 26 A10 -0.10655 -0.10872 -0.00117 0.16046 27 A11 0.05394 0.04999 0.00001 0.19321 28 A12 0.02885 0.02889 -0.00011 0.27111 29 A13 -0.05478 -0.03794 0.00012 0.36029 30 A14 -0.01747 -0.01241 -0.00001 0.36030 31 A15 0.01185 0.00553 0.00011 0.36031 32 A16 -0.10746 -0.10553 0.00008 0.36053 33 A17 -0.00008 -0.00486 -0.00010 0.36054 34 A18 -0.03733 -0.02961 -0.00010 0.36059 35 A19 0.01425 0.02184 -0.00011 0.36060 36 A20 0.03930 0.04188 0.00014 0.36177 37 A21 0.02429 0.01100 0.00000 0.36366 38 A22 0.00016 -0.01915 0.00033 0.37605 39 A23 0.00943 0.01268 -0.00001 0.39314 40 A24 -0.00975 0.01666 0.00114 0.40436 41 A25 0.10771 0.08341 0.00001 0.41581 42 A26 0.01715 0.02764 -0.00211 0.46189 43 A27 0.05427 -0.00273 0.000001000.00000 44 A28 -0.02975 -0.02621 0.000001000.00000 45 A29 -0.05467 -0.02645 0.000001000.00000 46 A30 -0.01263 -0.00641 0.000001000.00000 47 D1 0.05303 0.08360 0.000001000.00000 48 D2 0.05136 0.05089 0.000001000.00000 49 D3 0.17037 0.12573 0.000001000.00000 50 D4 0.16871 0.09301 0.000001000.00000 51 D5 -0.02131 0.00770 0.000001000.00000 52 D6 -0.02298 -0.02501 0.000001000.00000 53 D7 -0.00004 0.00004 0.000001000.00000 54 D8 0.00603 0.00367 0.000001000.00000 55 D9 0.00759 0.00400 0.000001000.00000 56 D10 -0.00750 -0.00394 0.000001000.00000 57 D11 -0.00143 -0.00031 0.000001000.00000 58 D12 0.00013 0.00002 0.000001000.00000 59 D13 -0.00595 -0.00353 0.000001000.00000 60 D14 0.00012 0.00010 0.000001000.00000 61 D15 0.00168 0.00043 0.000001000.00000 62 D16 0.05478 0.01412 0.000001000.00000 63 D17 0.17192 0.11372 0.000001000.00000 64 D18 -0.02010 -0.05602 0.000001000.00000 65 D19 0.05244 0.04800 0.000001000.00000 66 D20 0.16958 0.14759 0.000001000.00000 67 D21 -0.02244 -0.02214 0.000001000.00000 68 D22 -0.00003 0.00035 0.000001000.00000 69 D23 -0.00416 0.00305 0.000001000.00000 70 D24 0.01603 0.00946 0.000001000.00000 71 D25 -0.00712 -0.00476 0.000001000.00000 72 D26 -0.01126 -0.00206 0.000001000.00000 73 D27 0.00893 0.00435 0.000001000.00000 74 D28 -0.00604 -0.00683 0.000001000.00000 75 D29 -0.01017 -0.00413 0.000001000.00000 76 D30 0.01002 0.00228 0.000001000.00000 77 D31 -0.05455 -0.01374 0.000001000.00000 78 D32 -0.05202 -0.04707 0.000001000.00000 79 D33 0.00517 0.04793 0.000001000.00000 80 D34 0.00770 0.01459 0.000001000.00000 81 D35 -0.15770 -0.10465 0.000001000.00000 82 D36 -0.15517 -0.13799 0.000001000.00000 83 D37 -0.05346 -0.08174 0.000001000.00000 84 D38 0.02104 -0.00805 0.000001000.00000 85 D39 -0.17049 -0.12427 0.000001000.00000 86 D40 -0.05193 -0.04924 0.000001000.00000 87 D41 0.02257 0.02445 0.000001000.00000 88 D42 -0.16896 -0.09177 0.000001000.00000 RFO step: Lambda0=1.409675053D-05 Lambda=-4.01136989D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241306 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61487 0.00001 0.00000 -0.00219 -0.00219 2.61268 R2 3.99634 0.00035 0.00000 0.01204 0.01204 4.00838 R3 2.03009 -0.00005 0.00000 -0.00017 -0.00017 2.02992 R4 2.03035 0.00013 0.00000 0.00037 0.00037 2.03072 R5 2.61323 -0.00178 0.00000 -0.00106 -0.00106 2.61217 R6 2.03437 -0.00005 0.00000 0.00009 0.00009 2.03446 R7 4.01358 0.00179 0.00000 0.00113 0.00113 4.01471 R8 2.03011 -0.00012 0.00000 -0.00031 -0.00031 2.02980 R9 2.03031 0.00001 0.00000 0.00009 0.00009 2.03040 R10 2.61327 -0.00182 0.00000 -0.00109 -0.00109 2.61218 R11 2.03030 0.00000 0.00000 0.00008 0.00008 2.03038 R12 2.03010 -0.00012 0.00000 -0.00031 -0.00031 2.02978 R13 2.61491 -0.00001 0.00000 -0.00226 -0.00226 2.61265 R14 2.03438 -0.00006 0.00000 0.00008 0.00008 2.03446 R15 2.03034 0.00014 0.00000 0.00038 0.00038 2.03072 R16 2.03010 -0.00006 0.00000 -0.00019 -0.00019 2.02991 A1 1.81248 0.00014 0.00000 -0.00137 -0.00137 1.81111 A2 2.08427 -0.00004 0.00000 0.00001 0.00000 2.08428 A3 2.07028 0.00005 0.00000 0.00184 0.00184 2.07211 A4 1.76989 -0.00014 0.00000 -0.00330 -0.00330 1.76659 A5 1.60584 -0.00019 0.00000 -0.00091 -0.00091 1.60493 A6 1.99667 0.00009 0.00000 0.00123 0.00122 1.99790 A7 2.12211 -0.00041 0.00000 -0.00311 -0.00311 2.11901 A8 2.04825 0.00024 0.00000 0.00140 0.00140 2.04965 A9 2.04816 0.00019 0.00000 0.00165 0.00165 2.04981 A10 1.80927 0.00002 0.00000 0.00065 0.00065 1.80991 A11 2.08542 0.00002 0.00000 0.00030 0.00030 2.08572 A12 2.07358 0.00000 0.00000 -0.00053 -0.00053 2.07305 A13 1.76597 -0.00002 0.00000 -0.00061 -0.00061 1.76536 A14 1.60153 -0.00027 0.00000 -0.00193 -0.00193 1.59960 A15 1.99833 0.00012 0.00000 0.00118 0.00118 1.99951 A16 1.80922 0.00003 0.00000 0.00069 0.00068 1.80991 A17 1.60102 -0.00025 0.00000 -0.00179 -0.00179 1.59923 A18 1.76525 0.00002 0.00000 -0.00017 -0.00017 1.76508 A19 2.07389 -0.00001 0.00000 -0.00067 -0.00067 2.07322 A20 2.08574 -0.00002 0.00000 0.00012 0.00012 2.08586 A21 1.99836 0.00013 0.00000 0.00118 0.00118 1.99954 A22 2.12208 -0.00041 0.00000 -0.00315 -0.00316 2.11892 A23 2.04825 0.00019 0.00000 0.00167 0.00167 2.04991 A24 2.04827 0.00024 0.00000 0.00149 0.00149 2.04976 A25 1.81248 0.00014 0.00000 -0.00137 -0.00138 1.81111 A26 1.60609 -0.00020 0.00000 -0.00091 -0.00091 1.60518 A27 1.76979 -0.00014 0.00000 -0.00336 -0.00336 1.76643 A28 2.07011 0.00005 0.00000 0.00177 0.00177 2.07188 A29 2.08437 -0.00004 0.00000 0.00011 0.00010 2.08447 A30 1.99666 0.00009 0.00000 0.00124 0.00123 1.99789 D1 1.11803 0.00009 0.00000 0.00177 0.00177 1.11980 D2 -1.63489 0.00000 0.00000 0.00152 0.00151 -1.63337 D3 3.07093 -0.00001 0.00000 -0.00332 -0.00332 3.06761 D4 0.31801 -0.00010 0.00000 -0.00357 -0.00357 0.31444 D5 -0.62928 0.00022 0.00000 0.00304 0.00304 -0.62624 D6 2.90098 0.00012 0.00000 0.00278 0.00278 2.90376 D7 0.00064 0.00000 0.00000 0.00048 0.00048 0.00111 D8 -2.09627 -0.00003 0.00000 -0.00084 -0.00084 -2.09711 D9 2.17295 -0.00006 0.00000 -0.00144 -0.00144 2.17151 D10 -2.17162 0.00005 0.00000 0.00247 0.00247 -2.16914 D11 2.01466 0.00003 0.00000 0.00116 0.00116 2.01582 D12 0.00070 0.00000 0.00000 0.00056 0.00056 0.00126 D13 2.09763 0.00002 0.00000 0.00187 0.00187 2.09950 D14 0.00073 0.00000 0.00000 0.00055 0.00055 0.00128 D15 -2.01324 -0.00003 0.00000 -0.00005 -0.00005 -2.01328 D16 -1.11702 -0.00003 0.00000 -0.00321 -0.00321 -1.12024 D17 -3.06332 -0.00003 0.00000 -0.00305 -0.00305 -3.06637 D18 0.62438 -0.00034 0.00000 -0.00531 -0.00531 0.61907 D19 1.63592 0.00008 0.00000 -0.00301 -0.00301 1.63291 D20 -0.31038 0.00008 0.00000 -0.00285 -0.00285 -0.31323 D21 -2.90587 -0.00024 0.00000 -0.00510 -0.00510 -2.91097 D22 0.00058 0.00000 0.00000 0.00040 0.00040 0.00098 D23 2.09931 -0.00008 0.00000 -0.00071 -0.00071 2.09859 D24 -2.16996 -0.00001 0.00000 0.00006 0.00007 -2.16989 D25 2.17109 0.00002 0.00000 0.00073 0.00073 2.17182 D26 -2.01337 -0.00007 0.00000 -0.00038 -0.00038 -2.01375 D27 0.00055 0.00001 0.00000 0.00040 0.00040 0.00095 D28 -2.09799 0.00007 0.00000 0.00142 0.00142 -2.09657 D29 0.00074 -0.00001 0.00000 0.00030 0.00030 0.00104 D30 2.01466 0.00007 0.00000 0.00108 0.00108 2.01574 D31 1.11646 0.00003 0.00000 0.00287 0.00287 1.11933 D32 -1.63667 -0.00007 0.00000 0.00247 0.00247 -1.63420 D33 -0.62441 0.00032 0.00000 0.00481 0.00481 -0.61959 D34 2.90565 0.00021 0.00000 0.00442 0.00442 2.91007 D35 3.06199 0.00008 0.00000 0.00320 0.00320 3.06518 D36 0.30886 -0.00003 0.00000 0.00280 0.00280 0.31166 D37 -1.11870 -0.00009 0.00000 -0.00227 -0.00227 -1.12097 D38 0.62886 -0.00022 0.00000 -0.00357 -0.00357 0.62529 D39 -3.07152 0.00001 0.00000 0.00285 0.00285 -3.06867 D40 1.63442 0.00001 0.00000 -0.00184 -0.00184 1.63259 D41 -2.90120 -0.00013 0.00000 -0.00313 -0.00314 -2.90434 D42 -0.31840 0.00010 0.00000 0.00328 0.00328 -0.31512 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.008000 0.001800 NO RMS Displacement 0.002415 0.001200 NO Predicted change in Energy=-1.301752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.712320 -0.067871 -0.624089 2 6 0 2.002953 0.332873 0.492917 3 6 0 0.751870 -0.182807 0.775083 4 6 0 -0.444941 0.483391 -0.848893 5 6 0 0.437589 1.203304 -1.632241 6 6 0 1.517062 0.595453 -2.246008 7 1 0 3.651013 0.402979 -0.849989 8 1 0 2.256294 1.285367 0.926072 9 1 0 0.493636 2.265869 -1.468360 10 1 0 1.402276 -0.405725 -2.619183 11 1 0 2.220724 1.195906 -2.792072 12 1 0 2.640144 -1.091915 -0.941751 13 1 0 0.198217 0.200380 1.611970 14 1 0 0.551800 -1.212120 0.540755 15 1 0 -0.680546 -0.526617 -1.129554 16 1 0 -1.231907 0.997597 -0.329279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382570 0.000000 3 C 2.411277 1.382300 0.000000 4 C 3.212900 2.795585 2.124494 0.000000 5 C 2.794040 2.779264 2.795583 1.382306 0.000000 6 C 2.121146 2.794055 3.212195 2.411213 1.382554 7 H 1.074186 2.127067 3.374765 4.096744 3.402724 8 H 2.107656 1.076592 2.107516 3.330216 3.139966 9 H 3.328917 3.140241 3.331026 2.107580 1.076588 10 H 2.410551 3.254459 3.463201 2.708628 2.119823 11 H 2.557137 3.403439 4.096703 3.374818 2.127166 12 H 1.074609 2.119978 2.709165 3.465251 3.255159 13 H 3.375297 2.127653 1.074125 2.559218 3.404124 14 H 2.708138 2.120174 1.074441 2.408189 3.251035 15 H 3.460850 3.251508 2.407834 1.074429 2.120271 16 H 4.096225 3.403260 2.558972 1.074114 2.127732 6 7 8 9 10 6 C 0.000000 7 H 2.557276 0.000000 8 H 3.329345 2.424509 0.000000 9 H 2.107706 3.717764 3.130759 0.000000 10 H 1.074613 2.973359 4.019698 3.047529 0.000000 11 H 1.074183 2.538926 3.719390 2.424844 1.806923 12 H 2.410314 1.806927 3.047552 4.019891 2.194756 13 H 4.096270 4.245479 2.425558 3.720477 4.440696 14 H 3.459061 3.761361 3.048149 4.017006 3.370280 15 H 2.708320 4.438999 4.016705 3.048192 2.563544 16 H 3.375263 4.946475 3.718368 2.425597 3.761900 11 12 13 14 15 11 H 0.000000 12 H 2.972159 0.000000 13 H 4.947443 3.762250 0.000000 14 H 4.437525 2.563875 1.807673 0.000000 15 H 3.761439 3.373695 2.969294 2.185983 0.000000 16 H 4.245626 4.442292 2.539539 2.970087 1.807669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061589 1.204923 -0.177693 2 6 0 1.389637 -0.001150 0.413301 3 6 0 1.061209 -1.206354 -0.178621 4 6 0 -1.063284 -1.204981 -0.177685 5 6 0 -1.389627 0.001232 0.413347 6 6 0 -1.059556 1.206228 -0.178677 7 1 0 1.270885 2.121404 0.342052 8 1 0 1.565245 -0.001554 1.475473 9 1 0 -1.565511 0.001973 1.475471 10 1 0 -1.095951 1.282139 -1.249988 11 1 0 -1.268039 2.123644 0.339737 12 1 0 1.098804 1.282163 -1.248876 13 1 0 1.268512 -2.124073 0.339607 14 1 0 1.091631 -1.281701 -1.249985 15 1 0 -1.094352 -1.281404 -1.248942 16 1 0 -1.271025 -2.121980 0.341620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396034 3.7866714 2.3922837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1521417650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602751956 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001255441 -0.000436624 0.000366635 2 6 -0.001345172 0.000195503 -0.000375529 3 6 0.001327646 -0.000308956 0.001620338 4 6 -0.000973329 0.000968769 -0.001486691 5 6 -0.000130469 -0.000491182 0.001290429 6 6 -0.000029427 0.000277161 -0.001375891 7 1 0.000004003 -0.000013107 -0.000076207 8 1 -0.000010035 -0.000184462 0.000029137 9 1 -0.000080237 -0.000141248 -0.000071627 10 1 0.000132786 -0.000065364 0.000395552 11 1 0.000066894 -0.000036701 0.000018569 12 1 -0.000323090 0.000183018 -0.000201987 13 1 -0.000047934 -0.000029732 -0.000017864 14 1 0.000009337 0.000105639 -0.000159891 15 1 0.000180249 0.000011875 0.000057853 16 1 -0.000036664 -0.000034591 -0.000012826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620338 RMS 0.000592990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231094 RMS 0.000222297 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17225 0.00174 0.00830 0.01415 0.02072 Eigenvalues --- 0.02410 0.03916 0.04173 0.05331 0.06257 Eigenvalues --- 0.06313 0.06477 0.06660 0.06724 0.07225 Eigenvalues --- 0.07879 0.07968 0.08197 0.08298 0.08696 Eigenvalues --- 0.09628 0.10094 0.14868 0.14899 0.15365 Eigenvalues --- 0.16017 0.19296 0.27219 0.36029 0.36030 Eigenvalues --- 0.36031 0.36051 0.36055 0.36058 0.36063 Eigenvalues --- 0.36223 0.36366 0.37663 0.39327 0.39748 Eigenvalues --- 0.41573 0.457101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.67313 -0.46311 -0.18603 -0.18487 0.17200 R13 D20 D36 D18 A10 1 0.17165 0.12848 -0.12453 -0.10810 -0.10726 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06396 0.17200 0.00104 -0.17225 2 R2 -0.57695 -0.46311 -0.00060 0.00174 3 R3 0.00414 -0.00294 0.00040 0.00830 4 R4 0.00340 -0.00170 -0.00003 0.01415 5 R5 -0.06457 -0.18603 0.00002 0.02072 6 R6 0.00001 0.02092 -0.00036 0.02410 7 R7 0.57405 0.67313 -0.00002 0.03916 8 R8 -0.00417 -0.00632 0.00000 0.04173 9 R9 -0.00347 -0.00457 0.00001 0.05331 10 R10 -0.06405 -0.18487 0.00000 0.06257 11 R11 -0.00346 -0.00433 -0.00015 0.06313 12 R12 -0.00420 -0.00594 -0.00001 0.06477 13 R13 0.06399 0.17165 0.00003 0.06660 14 R14 -0.00001 0.02112 0.00005 0.06724 15 R15 0.00342 -0.00157 0.00008 0.07225 16 R16 0.00411 -0.00272 -0.00003 0.07879 17 A1 0.10830 0.08663 0.00008 0.07968 18 A2 -0.05443 -0.03930 -0.00017 0.08197 19 A3 -0.02915 -0.01126 0.00000 0.08298 20 A4 0.05439 -0.03057 0.00001 0.08696 21 A5 0.01637 0.03927 -0.00012 0.09628 22 A6 -0.01233 0.00025 0.00010 0.10094 23 A7 -0.00033 -0.04487 0.00005 0.14868 24 A8 -0.00953 0.02713 -0.00001 0.14899 25 A9 0.00954 0.02697 0.00032 0.15365 26 A10 -0.10602 -0.10726 -0.00001 0.16017 27 A11 0.05389 0.05294 -0.00001 0.19296 28 A12 0.02874 0.03001 0.00115 0.27219 29 A13 -0.05469 -0.03748 0.00001 0.36029 30 A14 -0.01822 -0.04436 0.00000 0.36030 31 A15 0.01168 0.01632 0.00001 0.36031 32 A16 -0.10692 -0.10328 -0.00003 0.36051 33 A17 -0.00078 -0.03735 0.00000 0.36055 34 A18 -0.03718 -0.02717 -0.00001 0.36058 35 A19 0.01414 0.02221 0.00001 0.36063 36 A20 0.03923 0.04457 -0.00011 0.36223 37 A21 0.02425 0.02169 0.00000 0.36366 38 A22 0.00006 -0.04585 -0.00048 0.37663 39 A23 0.00945 0.02853 -0.00009 0.39327 40 A24 -0.00988 0.02736 -0.00091 0.39748 41 A25 0.10831 0.08372 0.00000 0.41573 42 A26 0.01658 0.03890 0.00000 0.45710 43 A27 0.05399 -0.02924 0.000001000.00000 44 A28 -0.02938 -0.01197 0.000001000.00000 45 A29 -0.05412 -0.03748 0.000001000.00000 46 A30 -0.01234 0.00014 0.000001000.00000 47 D1 0.05218 0.09235 0.000001000.00000 48 D2 0.05108 0.05921 0.000001000.00000 49 D3 0.16971 0.09605 0.000001000.00000 50 D4 0.16860 0.06291 0.000001000.00000 51 D5 -0.02221 -0.00252 0.000001000.00000 52 D6 -0.02331 -0.03566 0.000001000.00000 53 D7 -0.00002 0.00721 0.000001000.00000 54 D8 0.00589 -0.00737 0.000001000.00000 55 D9 0.00753 -0.01281 0.000001000.00000 56 D10 -0.00742 0.02863 0.000001000.00000 57 D11 -0.00151 0.01405 0.000001000.00000 58 D12 0.00013 0.00861 0.000001000.00000 59 D13 -0.00579 0.02315 0.000001000.00000 60 D14 0.00012 0.00857 0.000001000.00000 61 D15 0.00176 0.00313 0.000001000.00000 62 D16 0.05619 -0.00130 0.000001000.00000 63 D17 0.17292 0.09531 0.000001000.00000 64 D18 -0.01917 -0.10810 0.000001000.00000 65 D19 0.05324 0.03187 0.000001000.00000 66 D20 0.16997 0.12848 0.000001000.00000 67 D21 -0.02212 -0.07492 0.000001000.00000 68 D22 -0.00005 0.00617 0.000001000.00000 69 D23 -0.00420 0.00017 0.000001000.00000 70 D24 0.01587 0.01040 0.000001000.00000 71 D25 -0.00695 0.00511 0.000001000.00000 72 D26 -0.01110 -0.00089 0.000001000.00000 73 D27 0.00897 0.00934 0.000001000.00000 74 D28 -0.00605 0.00688 0.000001000.00000 75 D29 -0.01020 0.00087 0.000001000.00000 76 D30 0.00987 0.01111 0.000001000.00000 77 D31 -0.05597 -0.00392 0.000001000.00000 78 D32 -0.05282 -0.03952 0.000001000.00000 79 D33 0.00416 0.09483 0.000001000.00000 80 D34 0.00730 0.05923 0.000001000.00000 81 D35 -0.15862 -0.08894 0.000001000.00000 82 D36 -0.15548 -0.12453 0.000001000.00000 83 D37 -0.05261 -0.09749 0.000001000.00000 84 D38 0.02194 -0.00508 0.000001000.00000 85 D39 -0.16982 -0.10169 0.000001000.00000 86 D40 -0.05165 -0.06165 0.000001000.00000 87 D41 0.02290 0.03076 0.000001000.00000 88 D42 -0.16886 -0.06585 0.000001000.00000 RFO step: Lambda0=6.338026304D-06 Lambda=-2.18766307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02898489 RMS(Int)= 0.00076531 Iteration 2 RMS(Cart)= 0.00079222 RMS(Int)= 0.00041892 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00041892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61268 0.00056 0.00000 -0.00094 -0.00091 2.61177 R2 4.00838 0.00032 0.00000 0.08926 0.08923 4.09761 R3 2.02992 0.00001 0.00000 -0.00061 -0.00061 2.02931 R4 2.03072 -0.00009 0.00000 -0.00262 -0.00262 2.02809 R5 2.61217 -0.00049 0.00000 0.00695 0.00693 2.61910 R6 2.03446 -0.00015 0.00000 -0.00066 -0.00066 2.03380 R7 4.01471 0.00123 0.00000 0.03432 0.03436 4.04907 R8 2.02980 0.00000 0.00000 -0.00037 -0.00037 2.02943 R9 2.03040 -0.00007 0.00000 -0.00065 -0.00065 2.02974 R10 2.61218 -0.00049 0.00000 0.00840 0.00843 2.62061 R11 2.03038 -0.00007 0.00000 -0.00053 -0.00053 2.02984 R12 2.02978 0.00000 0.00000 -0.00020 -0.00020 2.02958 R13 2.61265 0.00056 0.00000 -0.00202 -0.00207 2.61058 R14 2.03446 -0.00015 0.00000 -0.00062 -0.00062 2.03383 R15 2.03072 -0.00009 0.00000 -0.00257 -0.00257 2.02815 R16 2.02991 0.00001 0.00000 -0.00061 -0.00061 2.02930 A1 1.81111 -0.00012 0.00000 -0.02777 -0.02811 1.78300 A2 2.08428 0.00010 0.00000 0.01158 0.01000 2.09428 A3 2.07211 0.00002 0.00000 0.01854 0.01750 2.08961 A4 1.76659 0.00000 0.00000 -0.03511 -0.03480 1.73179 A5 1.60493 -0.00017 0.00000 -0.02161 -0.02123 1.58370 A6 1.99790 0.00004 0.00000 0.01522 0.01386 2.01176 A7 2.11901 0.00051 0.00000 0.00440 0.00425 2.12326 A8 2.04965 -0.00020 0.00000 0.00021 0.00023 2.04989 A9 2.04981 -0.00022 0.00000 -0.00008 -0.00009 2.04973 A10 1.80991 -0.00021 0.00000 -0.02086 -0.02127 1.78864 A11 2.08572 0.00011 0.00000 0.01751 0.01731 2.10304 A12 2.07305 -0.00003 0.00000 -0.00693 -0.00714 2.06591 A13 1.76536 0.00008 0.00000 -0.01235 -0.01200 1.75336 A14 1.59960 -0.00003 0.00000 -0.00172 -0.00172 1.59788 A15 1.99951 0.00001 0.00000 0.00755 0.00738 2.00689 A16 1.80991 -0.00020 0.00000 -0.01785 -0.01821 1.79170 A17 1.59923 -0.00003 0.00000 -0.00453 -0.00462 1.59461 A18 1.76508 0.00010 0.00000 -0.00548 -0.00516 1.75993 A19 2.07322 -0.00003 0.00000 -0.00681 -0.00698 2.06624 A20 2.08586 0.00009 0.00000 0.01378 0.01370 2.09956 A21 1.99954 0.00001 0.00000 0.00746 0.00736 2.00690 A22 2.11892 0.00051 0.00000 0.00299 0.00261 2.12153 A23 2.04991 -0.00023 0.00000 0.00264 0.00276 2.05267 A24 2.04976 -0.00020 0.00000 0.00043 0.00049 2.05025 A25 1.81111 -0.00013 0.00000 -0.03089 -0.03135 1.77976 A26 1.60518 -0.00018 0.00000 -0.01774 -0.01730 1.58788 A27 1.76643 0.00000 0.00000 -0.03806 -0.03767 1.72876 A28 2.07188 0.00002 0.00000 0.01399 0.01281 2.08469 A29 2.08447 0.00010 0.00000 0.01684 0.01523 2.09969 A30 1.99789 0.00004 0.00000 0.01557 0.01421 2.01209 D1 1.11980 0.00009 0.00000 0.03129 0.03105 1.15085 D2 -1.63337 -0.00009 0.00000 0.01835 0.01822 -1.61515 D3 3.06761 0.00005 0.00000 -0.02639 -0.02689 3.04072 D4 0.31444 -0.00012 0.00000 -0.03933 -0.03972 0.27471 D5 -0.62624 0.00036 0.00000 0.06729 0.06764 -0.55861 D6 2.90376 0.00019 0.00000 0.05435 0.05481 2.95857 D7 0.00111 0.00000 0.00000 0.03112 0.03096 0.03207 D8 -2.09711 0.00005 0.00000 0.02751 0.02761 -2.06950 D9 2.17151 0.00006 0.00000 0.02072 0.02102 2.19254 D10 -2.16914 -0.00007 0.00000 0.04479 0.04439 -2.12476 D11 2.01582 -0.00001 0.00000 0.04118 0.04104 2.05686 D12 0.00126 0.00000 0.00000 0.03440 0.03445 0.03571 D13 2.09950 -0.00006 0.00000 0.03888 0.03861 2.13811 D14 0.00128 0.00000 0.00000 0.03527 0.03526 0.03654 D15 -2.01328 0.00000 0.00000 0.02849 0.02867 -1.98461 D16 -1.12024 -0.00004 0.00000 -0.06482 -0.06484 -1.18507 D17 -3.06637 -0.00004 0.00000 -0.04323 -0.04297 -3.10934 D18 0.61907 -0.00022 0.00000 -0.08172 -0.08171 0.53736 D19 1.63291 0.00014 0.00000 -0.05182 -0.05194 1.58097 D20 -0.31323 0.00014 0.00000 -0.03022 -0.03007 -0.34330 D21 -2.91097 -0.00004 0.00000 -0.06871 -0.06881 -2.97979 D22 0.00098 0.00000 0.00000 0.02901 0.02896 0.02994 D23 2.09859 -0.00008 0.00000 0.01743 0.01739 2.11599 D24 -2.16989 -0.00006 0.00000 0.02336 0.02326 -2.14663 D25 2.17182 0.00006 0.00000 0.03462 0.03469 2.20652 D26 -2.01375 -0.00001 0.00000 0.02303 0.02312 -1.99063 D27 0.00095 0.00000 0.00000 0.02896 0.02899 0.02994 D28 -2.09657 0.00007 0.00000 0.04042 0.04041 -2.05617 D29 0.00104 0.00000 0.00000 0.02883 0.02884 0.02988 D30 2.01574 0.00002 0.00000 0.03476 0.03471 2.05045 D31 1.11933 0.00004 0.00000 0.03810 0.03798 1.15731 D32 -1.63420 -0.00013 0.00000 0.02060 0.02057 -1.61362 D33 -0.61959 0.00021 0.00000 0.05651 0.05645 -0.56314 D34 2.91007 0.00003 0.00000 0.03900 0.03904 2.94911 D35 3.06518 0.00007 0.00000 0.02538 0.02515 3.09034 D36 0.31166 -0.00010 0.00000 0.00787 0.00775 0.31941 D37 -1.12097 -0.00008 0.00000 -0.06158 -0.06154 -1.18251 D38 0.62529 -0.00036 0.00000 -0.09640 -0.09679 0.52850 D39 -3.06867 -0.00004 0.00000 -0.00057 -0.00003 -3.06870 D40 1.63259 0.00009 0.00000 -0.04361 -0.04367 1.58891 D41 -2.90434 -0.00019 0.00000 -0.07843 -0.07892 -2.98326 D42 -0.31512 0.00013 0.00000 0.01740 0.01784 -0.29728 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.101074 0.001800 NO RMS Displacement 0.029083 0.001200 NO Predicted change in Energy=-1.242572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731164 -0.068909 -0.605158 2 6 0 1.992845 0.348045 0.486267 3 6 0 0.753322 -0.199190 0.777857 4 6 0 -0.455375 0.499683 -0.847468 5 6 0 0.452754 1.210301 -1.617824 6 6 0 1.498470 0.582033 -2.266042 7 1 0 3.644086 0.435785 -0.860188 8 1 0 2.214239 1.319498 0.893157 9 1 0 0.547123 2.265953 -1.430680 10 1 0 1.380084 -0.431289 -2.599258 11 1 0 2.228445 1.158873 -2.802291 12 1 0 2.663151 -1.087639 -0.935866 13 1 0 0.182288 0.159369 1.613726 14 1 0 0.572060 -1.223573 0.510531 15 1 0 -0.693234 -0.506946 -1.137138 16 1 0 -1.232918 1.014071 -0.314244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382090 0.000000 3 C 2.416932 1.385968 0.000000 4 C 3.245927 2.792064 2.142675 0.000000 5 C 2.802324 2.746373 2.795764 1.386767 0.000000 6 C 2.168362 2.806129 3.229686 2.415914 1.381458 7 H 1.073864 2.132426 3.382736 4.099979 3.370235 8 H 2.107091 1.076242 2.110447 3.290701 3.069166 9 H 3.301985 3.072974 3.316185 2.113018 1.076257 10 H 2.435810 3.240880 3.442617 2.702663 2.125552 11 H 2.566626 3.395226 4.103387 3.385078 2.135108 12 H 1.073221 2.129075 2.715444 3.500373 3.260590 13 H 3.387082 2.141233 1.073928 2.565132 3.408889 14 H 2.690677 2.118773 1.074095 2.422684 3.235409 15 H 3.493047 3.252917 2.419596 1.074146 2.119737 16 H 4.119638 3.389683 2.570960 1.074009 2.139934 6 7 8 9 10 6 C 0.000000 7 H 2.569335 0.000000 8 H 3.322155 2.428915 0.000000 9 H 2.106769 3.642274 3.012519 0.000000 10 H 1.073253 2.983604 3.994751 3.055244 0.000000 11 H 1.073858 2.509713 3.698964 2.435937 1.813713 12 H 2.431801 1.813500 3.056331 3.996123 2.200893 13 H 4.118686 4.263884 2.448253 3.720108 4.419596 14 H 3.439158 3.750958 3.051290 3.993208 3.309291 15 H 2.695155 4.447222 3.988909 3.051822 2.538142 16 H 3.384767 4.941421 3.665241 2.445849 3.760071 11 12 13 14 15 11 H 0.000000 12 H 2.952850 0.000000 13 H 4.968599 3.769633 0.000000 14 H 4.403913 2.546214 1.811488 0.000000 15 H 3.752851 3.412189 2.962730 2.197575 0.000000 16 H 4.265252 4.470230 2.539762 2.990861 1.811603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107480 1.191456 -0.169067 2 6 0 1.373273 -0.028448 0.423690 3 6 0 1.047827 -1.224587 -0.196182 4 6 0 -1.094422 -1.193425 -0.167010 5 6 0 -1.372488 0.029513 0.424790 6 6 0 -1.060461 1.222040 -0.198864 7 1 0 1.285043 2.101539 0.372602 8 1 0 1.504309 -0.042962 1.491827 9 1 0 -1.506840 0.047898 1.492470 10 1 0 -1.063340 1.273330 -1.270887 11 1 0 -1.223179 2.156047 0.305443 12 1 0 1.137294 1.281415 -1.238096 13 1 0 1.235890 -2.161340 0.294174 14 1 0 1.061742 -1.263485 -1.269482 15 1 0 -1.135608 -1.263571 -1.238072 16 1 0 -1.302566 -2.108168 0.355882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5082674 3.7694070 2.3865388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7301979527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000310 0.000033 0.008699 Ang= -1.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.602242567 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003412126 0.004232015 0.004494594 2 6 0.003134114 -0.005022310 -0.001647661 3 6 -0.000803652 0.002536575 -0.005460914 4 6 0.005609306 -0.001036832 0.002504701 5 6 0.000346488 -0.003838845 -0.004917750 6 6 -0.003653711 0.004530797 0.003941363 7 1 0.000477063 -0.001019243 0.001389483 8 1 0.000819057 -0.000746856 0.001041376 9 1 -0.000863106 0.000101278 -0.001094961 10 1 -0.000920779 0.000157720 -0.001066204 11 1 -0.001249423 0.000149398 -0.000584216 12 1 0.000225537 -0.000524745 0.001001277 13 1 0.001042745 0.000400266 -0.000048513 14 1 0.000349367 -0.000817502 0.001906619 15 1 -0.001512712 0.000406525 -0.000631860 16 1 0.000411833 0.000491760 -0.000827333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005609306 RMS 0.002389361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006797169 RMS 0.001388927 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15399 -0.00395 0.01457 0.01697 0.02061 Eigenvalues --- 0.02471 0.04094 0.04348 0.05265 0.06247 Eigenvalues --- 0.06291 0.06416 0.06501 0.06632 0.07016 Eigenvalues --- 0.07927 0.07997 0.08125 0.08257 0.08658 Eigenvalues --- 0.09458 0.09824 0.14940 0.14973 0.15218 Eigenvalues --- 0.15656 0.19115 0.26926 0.36029 0.36030 Eigenvalues --- 0.36032 0.36051 0.36056 0.36058 0.36075 Eigenvalues --- 0.36226 0.36366 0.37641 0.39300 0.39756 Eigenvalues --- 0.41540 0.462501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.64342 -0.50459 -0.18518 -0.18440 0.17043 R13 D36 D20 D35 D17 1 0.16996 -0.14054 0.13342 -0.11060 0.10734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06381 0.17043 -0.00455 -0.15399 2 R2 -0.58079 -0.50459 0.00070 -0.00395 3 R3 0.00403 -0.00177 0.00002 0.01457 4 R4 0.00326 0.00036 0.00342 0.01697 5 R5 -0.06533 -0.18518 -0.00022 0.02061 6 R6 -0.00001 0.01879 0.00173 0.02471 7 R7 0.56863 0.64342 0.00005 0.04094 8 R8 -0.00429 -0.00542 -0.00040 0.04348 9 R9 -0.00359 -0.00504 -0.00013 0.05265 10 R10 -0.06494 -0.18440 0.00123 0.06247 11 R11 -0.00358 -0.00479 -0.00205 0.06291 12 R12 -0.00432 -0.00526 0.00126 0.06416 13 R13 0.06357 0.16996 -0.00033 0.06501 14 R14 -0.00003 0.01900 0.00009 0.06632 15 R15 0.00328 0.00029 0.00062 0.07016 16 R16 0.00400 -0.00147 -0.00023 0.07927 17 A1 0.11159 0.10408 0.00069 0.07997 18 A2 -0.04650 -0.04188 0.00080 0.08125 19 A3 -0.02345 -0.01012 0.00023 0.08257 20 A4 0.05160 -0.01726 0.00004 0.08658 21 A5 0.01127 0.03426 -0.00036 0.09458 22 A6 -0.00789 -0.00175 0.00059 0.09824 23 A7 -0.00295 -0.03970 0.00154 0.14940 24 A8 -0.00946 0.02371 0.00014 0.14973 25 A9 0.01079 0.02282 0.00394 0.15218 26 A10 -0.10210 -0.09581 -0.00058 0.15656 27 A11 0.05167 0.04753 0.00003 0.19115 28 A12 0.02614 0.02422 0.00058 0.26926 29 A13 -0.05412 -0.02336 -0.00003 0.36029 30 A14 -0.02276 -0.05294 -0.00006 0.36030 31 A15 0.00988 0.01183 -0.00007 0.36032 32 A16 -0.10294 -0.08964 0.00000 0.36051 33 A17 -0.00554 -0.04723 -0.00010 0.36056 34 A18 -0.03615 -0.01192 0.00000 0.36058 35 A19 0.01276 0.01793 -0.00072 0.36075 36 A20 0.03669 0.03846 0.00017 0.36226 37 A21 0.02357 0.01716 -0.00004 0.36366 38 A22 0.00112 -0.03843 -0.00027 0.37641 39 A23 0.00899 0.02459 0.00009 0.39300 40 A24 -0.01167 0.02200 0.00210 0.39756 41 A25 0.11165 0.10029 -0.00022 0.41540 42 A26 0.01155 0.03554 -0.01002 0.46250 43 A27 0.05101 -0.01723 0.000001000.00000 44 A28 -0.02277 -0.01127 0.000001000.00000 45 A29 -0.04673 -0.03947 0.000001000.00000 46 A30 -0.00791 -0.00161 0.000001000.00000 47 D1 0.04605 0.04911 0.000001000.00000 48 D2 0.04866 0.02321 0.000001000.00000 49 D3 0.16576 0.08111 0.000001000.00000 50 D4 0.16837 0.05522 0.000001000.00000 51 D5 -0.02809 -0.05177 0.000001000.00000 52 D6 -0.02547 -0.07766 0.000001000.00000 53 D7 0.00156 0.02402 0.000001000.00000 54 D8 0.00599 0.01209 0.000001000.00000 55 D9 0.00700 0.00880 0.000001000.00000 56 D10 -0.00496 0.04029 0.000001000.00000 57 D11 -0.00053 0.02836 0.000001000.00000 58 D12 0.00048 0.02507 0.000001000.00000 59 D13 -0.00382 0.03727 0.000001000.00000 60 D14 0.00062 0.02534 0.000001000.00000 61 D15 0.00162 0.02205 0.000001000.00000 62 D16 0.06358 0.03181 0.000001000.00000 63 D17 0.18001 0.10734 0.000001000.00000 64 D18 -0.01443 -0.07866 0.000001000.00000 65 D19 0.05682 0.05788 0.000001000.00000 66 D20 0.17325 0.13342 0.000001000.00000 67 D21 -0.02119 -0.05258 0.000001000.00000 68 D22 -0.00092 0.01918 0.000001000.00000 69 D23 -0.00511 0.01109 0.000001000.00000 70 D24 0.01352 0.01668 0.000001000.00000 71 D25 -0.00459 0.02558 0.000001000.00000 72 D26 -0.00878 0.01749 0.000001000.00000 73 D27 0.00985 0.02308 0.000001000.00000 74 D28 -0.00589 0.02336 0.000001000.00000 75 D29 -0.01008 0.01527 0.000001000.00000 76 D30 0.00855 0.02086 0.000001000.00000 77 D31 -0.06430 -0.04986 0.000001000.00000 78 D32 -0.05719 -0.07980 0.000001000.00000 79 D33 -0.00197 0.05226 0.000001000.00000 80 D34 0.00515 0.02232 0.000001000.00000 81 D35 -0.16551 -0.11060 0.000001000.00000 82 D36 -0.15840 -0.14054 0.000001000.00000 83 D37 -0.04637 -0.06934 0.000001000.00000 84 D38 0.02763 0.02965 0.000001000.00000 85 D39 -0.16613 -0.10042 0.000001000.00000 86 D40 -0.04929 -0.03890 0.000001000.00000 87 D41 0.02470 0.06009 0.000001000.00000 88 D42 -0.16906 -0.06998 0.000001000.00000 RFO step: Lambda0=1.344678937D-04 Lambda=-4.11140663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09839300 RMS(Int)= 0.00383177 Iteration 2 RMS(Cart)= 0.00477427 RMS(Int)= 0.00112938 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00112937 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61177 -0.00676 0.00000 -0.02863 -0.02915 2.58262 R2 4.09761 0.00436 0.00000 0.06014 0.06000 4.15761 R3 2.02931 -0.00040 0.00000 -0.00382 -0.00382 2.02549 R4 2.02809 0.00018 0.00000 -0.00308 -0.00308 2.02501 R5 2.61910 -0.00238 0.00000 -0.02113 -0.02041 2.59869 R6 2.03380 -0.00011 0.00000 0.00622 0.00622 2.04003 R7 4.04907 -0.00098 0.00000 -0.00216 -0.00223 4.04684 R8 2.02943 -0.00046 0.00000 -0.00410 -0.00410 2.02533 R9 2.02974 0.00025 0.00000 0.00489 0.00489 2.03463 R10 2.62061 -0.00246 0.00000 -0.01349 -0.01403 2.60658 R11 2.02984 0.00012 0.00000 0.00352 0.00352 2.03337 R12 2.02958 -0.00047 0.00000 -0.00359 -0.00359 2.02599 R13 2.61058 -0.00680 0.00000 -0.03517 -0.03449 2.57609 R14 2.03383 -0.00017 0.00000 0.00556 0.00556 2.03940 R15 2.02815 0.00028 0.00000 -0.00134 -0.00134 2.02681 R16 2.02930 -0.00048 0.00000 -0.00485 -0.00485 2.02445 A1 1.78300 0.00045 0.00000 0.01644 0.01214 1.79515 A2 2.09428 -0.00046 0.00000 -0.02253 -0.02186 2.07242 A3 2.08961 -0.00043 0.00000 0.01201 0.01196 2.10157 A4 1.73179 0.00157 0.00000 0.02811 0.02975 1.76153 A5 1.58370 -0.00028 0.00000 -0.03469 -0.03280 1.55090 A6 2.01176 0.00012 0.00000 0.00638 0.00635 2.01811 A7 2.12326 -0.00060 0.00000 -0.02077 -0.02215 2.10110 A8 2.04989 0.00005 0.00000 0.01712 0.01705 2.06694 A9 2.04973 0.00037 0.00000 0.01681 0.01736 2.06709 A10 1.78864 0.00118 0.00000 0.00891 0.00673 1.79538 A11 2.10304 -0.00109 0.00000 -0.01101 -0.01148 2.09156 A12 2.06591 0.00023 0.00000 -0.01025 -0.01032 2.05558 A13 1.75336 0.00057 0.00000 -0.00032 0.00172 1.75508 A14 1.59788 0.00001 0.00000 0.04783 0.04751 1.64539 A15 2.00689 0.00002 0.00000 -0.00517 -0.00593 2.00097 A16 1.79170 0.00119 0.00000 0.02860 0.02437 1.81606 A17 1.59461 -0.00015 0.00000 0.01905 0.02052 1.61513 A18 1.75993 0.00055 0.00000 0.02859 0.03049 1.79041 A19 2.06624 0.00041 0.00000 0.00837 0.00712 2.07336 A20 2.09956 -0.00115 0.00000 -0.03768 -0.03727 2.06229 A21 2.00690 -0.00002 0.00000 -0.00716 -0.00856 1.99834 A22 2.12153 -0.00062 0.00000 -0.02498 -0.02726 2.09427 A23 2.05267 0.00015 0.00000 0.02091 0.02124 2.07391 A24 2.05025 0.00025 0.00000 0.01832 0.01925 2.06951 A25 1.77976 0.00052 0.00000 -0.00118 -0.00353 1.77623 A26 1.58788 -0.00020 0.00000 -0.00380 -0.00414 1.58374 A27 1.72876 0.00137 0.00000 -0.00078 0.00118 1.72994 A28 2.08469 -0.00050 0.00000 -0.01662 -0.01621 2.06849 A29 2.09969 -0.00037 0.00000 0.00954 0.00954 2.10924 A30 2.01209 0.00012 0.00000 0.00934 0.00923 2.02132 D1 1.15085 -0.00146 0.00000 -0.09028 -0.09025 1.06060 D2 -1.61515 -0.00099 0.00000 -0.13355 -0.13277 -1.74793 D3 3.04072 0.00059 0.00000 -0.05401 -0.05503 2.98569 D4 0.27471 0.00106 0.00000 -0.09727 -0.09756 0.17716 D5 -0.55861 -0.00127 0.00000 -0.06256 -0.06209 -0.62069 D6 2.95857 -0.00081 0.00000 -0.10583 -0.10461 2.85396 D7 0.03207 -0.00013 0.00000 0.14457 0.14508 0.17715 D8 -2.06950 0.00036 0.00000 0.16287 0.16332 -1.90618 D9 2.19254 0.00014 0.00000 0.15415 0.15459 2.34712 D10 -2.12476 -0.00037 0.00000 0.15299 0.15307 -1.97168 D11 2.05686 0.00013 0.00000 0.17129 0.17131 2.22817 D12 0.03571 -0.00009 0.00000 0.16257 0.16258 0.19829 D13 2.13811 -0.00058 0.00000 0.15037 0.15058 2.28869 D14 0.03654 -0.00009 0.00000 0.16867 0.16882 0.20536 D15 -1.98461 -0.00030 0.00000 0.15995 0.16009 -1.82452 D16 -1.18507 0.00129 0.00000 -0.04987 -0.04764 -1.23271 D17 -3.10934 0.00023 0.00000 -0.05081 -0.04929 3.12456 D18 0.53736 0.00205 0.00000 0.00846 0.00895 0.54631 D19 1.58097 0.00076 0.00000 -0.00654 -0.00517 1.57580 D20 -0.34330 -0.00030 0.00000 -0.00748 -0.00682 -0.35013 D21 -2.97979 0.00152 0.00000 0.05179 0.05142 -2.92837 D22 0.02994 -0.00012 0.00000 0.14162 0.14264 0.17258 D23 2.11599 0.00045 0.00000 0.15988 0.16040 2.27638 D24 -2.14663 0.00046 0.00000 0.16021 0.16084 -1.98579 D25 2.20652 -0.00064 0.00000 0.13284 0.13333 2.33985 D26 -1.99063 -0.00007 0.00000 0.15110 0.15109 -1.83953 D27 0.02994 -0.00006 0.00000 0.15143 0.15154 0.18148 D28 -2.05617 -0.00054 0.00000 0.13794 0.13847 -1.91770 D29 0.02988 0.00002 0.00000 0.15620 0.15623 0.18611 D30 2.05045 0.00003 0.00000 0.15653 0.15667 2.20712 D31 1.15731 -0.00113 0.00000 -0.08311 -0.08283 1.07448 D32 -1.61362 -0.00054 0.00000 -0.13058 -0.12962 -1.74324 D33 -0.56314 -0.00177 0.00000 -0.12473 -0.12404 -0.68719 D34 2.94911 -0.00117 0.00000 -0.17219 -0.17083 2.77828 D35 3.09034 -0.00013 0.00000 -0.04456 -0.04583 3.04451 D36 0.31941 0.00046 0.00000 -0.09202 -0.09261 0.22679 D37 -1.18251 0.00168 0.00000 -0.04557 -0.04345 -1.22596 D38 0.52850 0.00161 0.00000 -0.05567 -0.05506 0.47345 D39 -3.06870 -0.00022 0.00000 -0.04775 -0.04643 -3.11513 D40 1.58891 0.00106 0.00000 0.00237 0.00365 1.59257 D41 -2.98326 0.00100 0.00000 -0.00773 -0.00795 -2.99121 D42 -0.29728 -0.00083 0.00000 0.00019 0.00067 -0.29661 Item Value Threshold Converged? Maximum Force 0.006797 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.286640 0.001800 NO RMS Displacement 0.097971 0.001200 NO Predicted change in Energy=-2.193505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.750311 -0.006953 -0.567537 2 6 0 1.990465 0.338932 0.514484 3 6 0 0.770444 -0.258836 0.727352 4 6 0 -0.441747 0.561381 -0.835925 5 6 0 0.458628 1.219452 -1.647623 6 6 0 1.454887 0.523257 -2.264964 7 1 0 3.624164 0.572451 -0.790071 8 1 0 2.197050 1.275987 1.009102 9 1 0 0.559122 2.289759 -1.552654 10 1 0 1.294426 -0.514229 -2.484565 11 1 0 2.176000 1.023934 -2.878956 12 1 0 2.762660 -1.018633 -0.920603 13 1 0 0.188831 0.007685 1.587214 14 1 0 0.646421 -1.276807 0.399336 15 1 0 -0.796394 -0.409313 -1.135554 16 1 0 -1.156763 1.147995 -0.293657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366664 0.000000 3 C 2.379087 1.375169 0.000000 4 C 3.253347 2.790831 2.141494 0.000000 5 C 2.814688 2.792230 2.814795 1.379342 0.000000 6 C 2.200115 2.836574 3.167662 2.375042 1.363206 7 H 1.071844 2.103656 3.337263 4.066184 3.342847 8 H 2.106614 1.079536 2.114302 3.298187 3.175452 9 H 3.323650 3.182377 3.426138 2.121964 1.079202 10 H 2.460066 3.194784 3.264382 2.624738 2.098733 11 H 2.595230 3.466855 4.077566 3.352690 2.122210 12 H 1.071589 2.121023 2.694803 3.573770 3.293348 13 H 3.347289 2.122819 1.071761 2.564333 3.464872 14 H 2.640781 2.104834 1.076680 2.467572 3.233669 15 H 3.614367 3.324015 2.438861 1.076011 2.119001 16 H 4.083398 3.348539 2.595334 1.072109 2.108985 6 7 8 9 10 6 C 0.000000 7 H 2.623641 0.000000 8 H 3.440482 2.401799 0.000000 9 H 2.104830 3.595158 3.205173 0.000000 10 H 1.072543 3.078938 4.028066 3.044911 0.000000 11 H 1.071293 2.581561 3.896276 2.444522 1.816222 12 H 2.427962 1.814049 3.051058 4.024987 2.203658 13 H 4.087540 4.215680 2.444535 3.899198 4.251367 14 H 3.315470 3.701540 3.048446 4.066728 3.052592 15 H 2.685799 4.541426 4.049752 3.048998 2.490455 16 H 3.331225 4.840964 3.600225 2.415152 3.683938 11 12 13 14 15 11 H 0.000000 12 H 2.889878 0.000000 13 H 4.992823 3.737254 0.000000 14 H 4.287216 2.507461 1.808414 0.000000 15 H 3.732127 3.617228 2.925409 2.278189 0.000000 16 H 4.219771 4.522080 2.578488 3.100221 1.806617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171205 1.142863 -0.102243 2 6 0 1.393134 -0.099779 0.421551 3 6 0 0.992378 -1.224157 -0.261280 4 6 0 -1.141519 -1.145273 -0.099232 5 6 0 -1.391535 0.105522 0.425732 6 6 0 -1.021484 1.220926 -0.265112 7 1 0 1.360157 2.001736 0.510524 8 1 0 1.589908 -0.183810 1.479671 9 1 0 -1.592712 0.195740 1.482172 10 1 0 -0.958042 1.163482 -1.334236 11 1 0 -1.187158 2.198523 0.140504 12 1 0 1.234126 1.304972 -1.159629 13 1 0 1.184836 -2.194861 0.150258 14 1 0 0.992663 -1.184508 -1.337230 15 1 0 -1.275324 -1.300211 -1.155588 16 1 0 -1.361530 -2.001680 0.507053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6327706 3.6827135 2.3913293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2206567893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.001173 -0.000212 0.019214 Ang= 2.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724548. 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) = -231.600918780 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.008774286 0.003114111 0.000837953 2 6 0.008744090 0.003644894 -0.000203687 3 6 -0.017984300 -0.001212446 -0.000730890 4 6 -0.005780460 -0.006813382 0.015407972 5 6 0.004846897 0.004509071 -0.006525047 6 6 0.002514951 0.003504088 -0.007494707 7 1 0.003077860 -0.001742954 -0.001372974 8 1 -0.001748047 -0.001588162 -0.002510609 9 1 0.000503167 -0.002942556 0.001167139 10 1 0.001380711 -0.000987444 -0.000971260 11 1 0.001601257 0.000064810 -0.000873330 12 1 -0.001355074 -0.000489349 -0.001177988 13 1 -0.001811653 0.000300036 0.001111694 14 1 -0.001651574 0.001293909 -0.000060921 15 1 0.001615069 0.000177741 0.001738684 16 1 -0.002727179 -0.000832367 0.001657971 ------------------------------------------------------------------- Cartesian Forces: Max 0.017984300 RMS 0.004685428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017027492 RMS 0.003505003 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15319 0.00204 0.01433 0.01646 0.02031 Eigenvalues --- 0.02448 0.04172 0.04341 0.05328 0.06244 Eigenvalues --- 0.06339 0.06495 0.06545 0.06615 0.07177 Eigenvalues --- 0.07881 0.07966 0.08105 0.08227 0.08654 Eigenvalues --- 0.09597 0.09914 0.15094 0.15118 0.15377 Eigenvalues --- 0.15887 0.19031 0.26976 0.36030 0.36030 Eigenvalues --- 0.36034 0.36051 0.36056 0.36058 0.36087 Eigenvalues --- 0.36226 0.36366 0.37698 0.39366 0.39745 Eigenvalues --- 0.41491 0.470761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.64298 -0.51137 -0.18264 -0.18187 0.17442 R1 D20 D36 D17 A25 1 0.17214 0.13314 -0.12472 0.11369 0.10233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06372 0.17214 -0.01320 -0.15319 2 R2 -0.58137 -0.51137 -0.00182 0.00204 3 R3 0.00390 -0.00127 -0.00070 0.01433 4 R4 0.00314 0.00089 0.00091 0.01646 5 R5 -0.06580 -0.18264 -0.00018 0.02031 6 R6 0.00010 0.01783 0.00221 0.02448 7 R7 0.56548 0.64298 0.00036 0.04172 8 R8 -0.00443 -0.00488 -0.00169 0.04341 9 R9 -0.00356 -0.00571 0.00030 0.05328 10 R10 -0.06620 -0.18187 -0.00076 0.06244 11 R11 -0.00357 -0.00530 -0.00123 0.06339 12 R12 -0.00445 -0.00479 0.00221 0.06495 13 R13 0.06230 0.17442 -0.00193 0.06545 14 R14 0.00007 0.01812 -0.00098 0.06615 15 R15 0.00319 0.00060 0.00460 0.07177 16 R16 0.00385 -0.00085 -0.00181 0.07881 17 A1 0.11402 0.10061 -0.00314 0.07966 18 A2 -0.04760 -0.03753 -0.00115 0.08105 19 A3 -0.02397 -0.01380 -0.00030 0.08227 20 A4 0.05134 -0.01980 -0.00052 0.08654 21 A5 0.00972 0.04012 0.00153 0.09597 22 A6 -0.00788 -0.00338 -0.00289 0.09914 23 A7 -0.01163 -0.04346 -0.00336 0.15094 24 A8 -0.00573 0.02406 -0.00066 0.15118 25 A9 0.01555 0.02375 -0.00448 0.15377 26 A10 -0.10114 -0.09747 0.00136 0.15887 27 A11 0.05612 0.05244 -0.00025 0.19031 28 A12 0.02916 0.02969 0.01030 0.26976 29 A13 -0.05599 -0.02338 -0.00039 0.36030 30 A14 -0.02410 -0.06061 0.00026 0.36030 31 A15 0.01355 0.01601 -0.00129 0.36034 32 A16 -0.10061 -0.09113 -0.00041 0.36051 33 A17 -0.00799 -0.05062 0.00047 0.36056 34 A18 -0.03655 -0.01790 -0.00041 0.36058 35 A19 0.01948 0.02343 0.00295 0.36087 36 A20 0.03805 0.04539 0.00081 0.36226 37 A21 0.02665 0.02212 0.00005 0.36366 38 A22 0.00848 -0.02750 -0.00728 0.37698 39 A23 0.00587 0.01755 0.00059 0.39366 40 A24 -0.01602 0.01562 0.00486 0.39745 41 A25 0.11438 0.10233 0.00074 0.41491 42 A26 0.01042 0.03688 0.02463 0.47076 43 A27 0.04954 -0.01715 0.000001000.00000 44 A28 -0.01971 -0.00589 0.000001000.00000 45 A29 -0.04885 -0.04375 0.000001000.00000 46 A30 -0.00771 -0.00291 0.000001000.00000 47 D1 0.04368 0.06328 0.000001000.00000 48 D2 0.04677 0.04388 0.000001000.00000 49 D3 0.16162 0.08961 0.000001000.00000 50 D4 0.16470 0.07022 0.000001000.00000 51 D5 -0.03111 -0.04262 0.000001000.00000 52 D6 -0.02803 -0.06201 0.000001000.00000 53 D7 0.01052 0.01027 0.000001000.00000 54 D8 0.01314 -0.00627 0.000001000.00000 55 D9 0.01441 -0.00854 0.000001000.00000 56 D10 -0.00114 0.02103 0.000001000.00000 57 D11 0.00148 0.00449 0.000001000.00000 58 D12 0.00275 0.00222 0.000001000.00000 59 D13 0.00123 0.01768 0.000001000.00000 60 D14 0.00386 0.00114 0.000001000.00000 61 D15 0.00513 -0.00113 0.000001000.00000 62 D16 0.06613 0.04076 0.000001000.00000 63 D17 0.18038 0.11369 0.000001000.00000 64 D18 -0.01162 -0.07780 0.000001000.00000 65 D19 0.05906 0.06021 0.000001000.00000 66 D20 0.17331 0.13314 0.000001000.00000 67 D21 -0.01869 -0.05835 0.000001000.00000 68 D22 -0.00376 -0.00622 0.000001000.00000 69 D23 -0.00588 -0.01581 0.000001000.00000 70 D24 0.01385 -0.00933 0.000001000.00000 71 D25 -0.00339 0.00466 0.000001000.00000 72 D26 -0.00550 -0.00493 0.000001000.00000 73 D27 0.01422 0.00155 0.000001000.00000 74 D28 -0.00505 0.00231 0.000001000.00000 75 D29 -0.00716 -0.00728 0.000001000.00000 76 D30 0.01257 -0.00080 0.000001000.00000 77 D31 -0.07290 -0.03997 0.000001000.00000 78 D32 -0.06411 -0.06257 0.000001000.00000 79 D33 -0.00918 0.06758 0.000001000.00000 80 D34 -0.00039 0.04498 0.000001000.00000 81 D35 -0.16832 -0.10212 0.000001000.00000 82 D36 -0.15953 -0.12472 0.000001000.00000 83 D37 -0.04304 -0.06134 0.000001000.00000 84 D38 0.02938 0.03905 0.000001000.00000 85 D39 -0.16377 -0.09329 0.000001000.00000 86 D40 -0.04781 -0.03841 0.000001000.00000 87 D41 0.02462 0.06198 0.000001000.00000 88 D42 -0.16853 -0.07037 0.000001000.00000 RFO step: Lambda0=1.129182061D-03 Lambda=-3.72973795D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04678694 RMS(Int)= 0.00098469 Iteration 2 RMS(Cart)= 0.00117162 RMS(Int)= 0.00034260 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00034260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58262 0.00821 0.00000 0.03249 0.03236 2.61498 R2 4.15761 0.00365 0.00000 -0.09475 -0.09490 4.06272 R3 2.02549 0.00185 0.00000 0.00448 0.00448 2.02998 R4 2.02501 0.00083 0.00000 0.00355 0.00355 2.02856 R5 2.59869 0.01634 0.00000 0.01332 0.01360 2.61229 R6 2.04003 -0.00286 0.00000 -0.00568 -0.00568 2.03435 R7 4.04684 -0.01004 0.00000 -0.00190 -0.00179 4.04505 R8 2.02533 0.00195 0.00000 0.00433 0.00433 2.02966 R9 2.03463 -0.00101 0.00000 -0.00372 -0.00372 2.03091 R10 2.60658 0.01703 0.00000 0.01149 0.01130 2.61788 R11 2.03337 -0.00118 0.00000 -0.00350 -0.00350 2.02987 R12 2.02599 0.00220 0.00000 0.00446 0.00446 2.03045 R13 2.57609 0.00718 0.00000 0.03400 0.03410 2.61019 R14 2.03940 -0.00277 0.00000 -0.00529 -0.00529 2.03411 R15 2.02681 0.00095 0.00000 0.00305 0.00305 2.02987 R16 2.02445 0.00161 0.00000 0.00451 0.00451 2.02896 A1 1.79515 -0.00233 0.00000 0.01305 0.01193 1.80707 A2 2.07242 0.00118 0.00000 0.00754 0.00745 2.07987 A3 2.10157 0.00024 0.00000 -0.01306 -0.01339 2.08818 A4 1.76153 0.00177 0.00000 0.01211 0.01242 1.77395 A5 1.55090 -0.00067 0.00000 0.01605 0.01652 1.56742 A6 2.01811 -0.00089 0.00000 -0.01398 -0.01436 2.00375 A7 2.10110 0.00817 0.00000 0.02501 0.02480 2.12590 A8 2.06694 -0.00378 0.00000 -0.01510 -0.01519 2.05175 A9 2.06709 -0.00430 0.00000 -0.01761 -0.01760 2.04948 A10 1.79538 -0.00094 0.00000 0.00181 0.00135 1.79672 A11 2.09156 0.00115 0.00000 0.00724 0.00700 2.09856 A12 2.05558 0.00027 0.00000 0.01179 0.01178 2.06736 A13 1.75508 -0.00012 0.00000 -0.00408 -0.00369 1.75139 A14 1.64539 -0.00064 0.00000 -0.03591 -0.03589 1.60950 A15 2.00097 -0.00055 0.00000 0.00072 0.00029 2.00125 A16 1.81606 -0.00055 0.00000 -0.00304 -0.00414 1.81192 A17 1.61513 -0.00118 0.00000 -0.02632 -0.02572 1.58941 A18 1.79041 -0.00017 0.00000 -0.01626 -0.01594 1.77447 A19 2.07336 0.00064 0.00000 0.00743 0.00700 2.08036 A20 2.06229 0.00100 0.00000 0.01633 0.01652 2.07881 A21 1.99834 -0.00062 0.00000 0.00110 0.00042 1.99876 A22 2.09427 0.00797 0.00000 0.03010 0.02924 2.12351 A23 2.07391 -0.00440 0.00000 -0.02211 -0.02202 2.05190 A24 2.06951 -0.00354 0.00000 -0.01680 -0.01644 2.05307 A25 1.77623 -0.00277 0.00000 0.01949 0.01877 1.79500 A26 1.58374 0.00021 0.00000 0.00881 0.00862 1.59236 A27 1.72994 0.00112 0.00000 0.01829 0.01897 1.74891 A28 2.06849 0.00000 0.00000 0.00020 -0.00004 2.06844 A29 2.10924 0.00153 0.00000 -0.00659 -0.00708 2.10216 A30 2.02132 -0.00093 0.00000 -0.01415 -0.01451 2.00681 D1 1.06060 -0.00128 0.00000 0.01396 0.01368 1.07429 D2 -1.74793 -0.00072 0.00000 0.04334 0.04326 -1.70467 D3 2.98569 -0.00015 0.00000 0.04089 0.04061 3.02629 D4 0.17716 0.00042 0.00000 0.07026 0.07018 0.24734 D5 -0.62069 0.00089 0.00000 -0.00943 -0.00924 -0.62994 D6 2.85396 0.00145 0.00000 0.01994 0.02033 2.87429 D7 0.17715 -0.00080 0.00000 -0.06375 -0.06374 0.11341 D8 -1.90618 -0.00048 0.00000 -0.06870 -0.06863 -1.97481 D9 2.34712 0.00032 0.00000 -0.05766 -0.05748 2.28964 D10 -1.97168 -0.00191 0.00000 -0.08177 -0.08180 -2.05349 D11 2.22817 -0.00160 0.00000 -0.08673 -0.08669 2.14147 D12 0.19829 -0.00079 0.00000 -0.07568 -0.07555 0.12274 D13 2.28869 -0.00099 0.00000 -0.07166 -0.07170 2.21699 D14 0.20536 -0.00067 0.00000 -0.07661 -0.07659 0.12877 D15 -1.82452 0.00013 0.00000 -0.06557 -0.06544 -1.88996 D16 -1.23271 0.00041 0.00000 0.05081 0.05123 -1.18148 D17 3.12456 0.00068 0.00000 0.05131 0.05165 -3.10697 D18 0.54631 -0.00081 0.00000 0.01350 0.01354 0.55985 D19 1.57580 -0.00006 0.00000 0.02190 0.02213 1.59793 D20 -0.35013 0.00021 0.00000 0.02240 0.02256 -0.32757 D21 -2.92837 -0.00128 0.00000 -0.01541 -0.01556 -2.94393 D22 0.17258 -0.00068 0.00000 -0.06087 -0.06055 0.11203 D23 2.27638 -0.00049 0.00000 -0.06201 -0.06187 2.21452 D24 -1.98579 -0.00148 0.00000 -0.07052 -0.07014 -2.05592 D25 2.33985 0.00018 0.00000 -0.05391 -0.05387 2.28598 D26 -1.83953 0.00037 0.00000 -0.05505 -0.05518 -1.89472 D27 0.18148 -0.00063 0.00000 -0.06355 -0.06345 0.11803 D28 -1.91770 -0.00056 0.00000 -0.06264 -0.06248 -1.98017 D29 0.18611 -0.00038 0.00000 -0.06378 -0.06379 0.12232 D30 2.20712 -0.00137 0.00000 -0.07228 -0.07206 2.13506 D31 1.07448 -0.00044 0.00000 0.00039 0.00058 1.07505 D32 -1.74324 0.00015 0.00000 0.03406 0.03439 -1.70885 D33 -0.68719 0.00108 0.00000 0.03106 0.03139 -0.65580 D34 2.77828 0.00167 0.00000 0.06473 0.06520 2.84348 D35 3.04451 -0.00053 0.00000 -0.01370 -0.01393 3.03058 D36 0.22679 0.00006 0.00000 0.01996 0.01988 0.24668 D37 -1.22596 0.00126 0.00000 0.04616 0.04690 -1.17906 D38 0.47345 -0.00009 0.00000 0.06774 0.06790 0.54134 D39 -3.11513 0.00116 0.00000 0.01269 0.01323 -3.10190 D40 1.59257 0.00051 0.00000 0.01157 0.01205 1.60462 D41 -2.99121 -0.00083 0.00000 0.03316 0.03305 -2.95817 D42 -0.29661 0.00042 0.00000 -0.02190 -0.02161 -0.31822 Item Value Threshold Converged? Maximum Force 0.017027 0.000450 NO RMS Force 0.003505 0.000300 NO Maximum Displacement 0.142956 0.001800 NO RMS Displacement 0.046625 0.001200 NO Predicted change in Energy=-1.536046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742572 -0.023380 -0.603310 2 6 0 1.991795 0.330313 0.503986 3 6 0 0.754654 -0.232843 0.755524 4 6 0 -0.454382 0.535779 -0.834882 5 6 0 0.449412 1.205226 -1.643654 6 6 0 1.496594 0.548002 -2.259547 7 1 0 3.647035 0.515553 -0.816476 8 1 0 2.212640 1.272769 0.975076 9 1 0 0.531513 2.271625 -1.522411 10 1 0 1.361683 -0.479385 -2.542554 11 1 0 2.206788 1.092303 -2.852971 12 1 0 2.731288 -1.039265 -0.949989 13 1 0 0.179155 0.083335 1.605476 14 1 0 0.583169 -1.249061 0.450736 15 1 0 -0.764691 -0.456367 -1.105389 16 1 0 -1.190718 1.101461 -0.294236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383788 0.000000 3 C 2.417048 1.382365 0.000000 4 C 3.253737 2.796170 2.140547 0.000000 5 C 2.801852 2.785099 2.813765 1.385322 0.000000 6 C 2.149898 2.815977 3.201695 2.415808 1.381252 7 H 1.074217 2.125501 3.375967 4.101509 3.374117 8 H 2.110008 1.076533 2.107319 3.306374 3.157733 9 H 3.316712 3.163448 3.392807 2.111362 1.076404 10 H 2.423935 3.214662 3.362526 2.691615 2.116169 11 H 2.567642 3.449059 4.109250 3.385887 2.136251 12 H 1.073469 2.129938 2.732430 3.555631 3.275038 13 H 3.385444 2.135402 1.074051 2.561527 3.447974 14 H 2.697467 2.116951 1.074710 2.432073 3.229224 15 H 3.569378 3.287426 2.412752 1.074160 2.127127 16 H 4.102629 3.370492 2.582022 1.074470 2.126434 6 7 8 9 10 6 C 0.000000 7 H 2.589963 0.000000 8 H 3.391283 2.416718 0.000000 9 H 2.108466 3.645354 3.171961 0.000000 10 H 1.074158 3.031845 4.020931 3.049250 0.000000 11 H 1.073681 2.560130 3.832303 2.442895 1.811288 12 H 2.399756 1.809387 3.052929 4.016052 2.173833 13 H 4.109740 4.251924 2.438692 3.833595 4.349848 14 H 3.377783 3.755924 3.047907 4.036237 3.187204 15 H 2.730247 4.526746 4.022779 3.048934 2.566601 16 H 3.374968 4.901008 3.636392 2.417391 3.750834 11 12 13 14 15 11 H 0.000000 12 H 2.905172 0.000000 13 H 5.000706 3.782065 0.000000 14 H 4.362637 2.573026 1.808847 0.000000 15 H 3.779168 3.547646 2.920773 2.206041 0.000000 16 H 4.253264 4.516066 2.553829 3.037534 1.807290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133590 1.169860 -0.125147 2 6 0 1.389954 -0.079044 0.412800 3 6 0 1.008768 -1.241659 -0.230594 4 6 0 -1.127974 -1.169398 -0.125468 5 6 0 -1.390626 0.079547 0.413297 6 6 0 -1.012510 1.241340 -0.231004 7 1 0 1.351129 2.045630 0.457646 8 1 0 1.576677 -0.136535 1.471456 9 1 0 -1.583616 0.135285 1.470791 10 1 0 -0.982602 1.245759 -1.304737 11 1 0 -1.193529 2.198024 0.221522 12 1 0 1.187097 1.311365 -1.187903 13 1 0 1.192129 -2.196937 0.224827 14 1 0 0.997211 -1.251962 -1.305192 15 1 0 -1.204978 -1.308514 -1.187794 16 1 0 -1.346726 -2.046003 0.456078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5253208 3.7453804 2.3748623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5713381253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000790 0.000375 -0.005315 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724491. 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) = -231.602295457 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001653454 0.001434335 0.002746336 2 6 0.002174482 -0.001513394 -0.001566926 3 6 -0.000900725 0.000743856 -0.001961877 4 6 0.001517844 -0.000343145 0.001243666 5 6 0.000808510 -0.001429700 -0.001868397 6 6 -0.002938396 0.001766874 0.001405657 7 1 0.000312593 -0.000783064 0.000113894 8 1 -0.000237787 0.000090392 -0.000578597 9 1 0.000710873 -0.000280060 0.000540321 10 1 0.000041900 0.000221226 -0.000924736 11 1 -0.000382961 0.000481790 0.000216286 12 1 -0.000300033 -0.000311255 0.000801385 13 1 0.000625268 0.000475773 -0.000069130 14 1 -0.000224700 0.000017290 0.000341759 15 1 0.000837506 -0.000263727 0.000189525 16 1 -0.000390919 -0.000307189 -0.000629168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938396 RMS 0.001092676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003627355 RMS 0.000659458 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14688 -0.00153 0.01423 0.01680 0.02046 Eigenvalues --- 0.02418 0.04116 0.04294 0.05287 0.06259 Eigenvalues --- 0.06276 0.06427 0.06473 0.06635 0.07150 Eigenvalues --- 0.07867 0.07996 0.08202 0.08296 0.08699 Eigenvalues --- 0.09601 0.09994 0.15024 0.15036 0.15338 Eigenvalues --- 0.15930 0.19274 0.27056 0.36029 0.36030 Eigenvalues --- 0.36034 0.36051 0.36056 0.36058 0.36094 Eigenvalues --- 0.36227 0.36366 0.37697 0.39331 0.39755 Eigenvalues --- 0.41588 0.481101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.65426 -0.50275 -0.18639 -0.18609 0.16500 R1 D20 D36 D17 A25 1 0.16362 0.13162 -0.12520 0.10798 0.09980 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.16362 -0.00274 -0.14688 2 R2 -0.57825 -0.50275 -0.00206 -0.00153 3 R3 0.00411 -0.00205 0.00008 0.01423 4 R4 0.00336 0.00064 -0.00020 0.01680 5 R5 -0.06427 -0.18609 -0.00017 0.02046 6 R6 0.00001 0.01783 0.00027 0.02418 7 R7 0.57264 0.65426 -0.00012 0.04116 8 R8 -0.00421 -0.00593 -0.00051 0.04294 9 R9 -0.00350 -0.00578 -0.00005 0.05287 10 R10 -0.06489 -0.18639 0.00101 0.06259 11 R11 -0.00350 -0.00531 0.00053 0.06276 12 R12 -0.00423 -0.00573 0.00026 0.06427 13 R13 0.06323 0.16500 0.00048 0.06473 14 R14 -0.00002 0.01825 0.00017 0.06635 15 R15 0.00338 0.00036 0.00016 0.07150 16 R16 0.00408 -0.00156 -0.00025 0.07867 17 A1 0.10892 0.09856 0.00027 0.07996 18 A2 -0.05163 -0.04209 0.00071 0.08202 19 A3 -0.02701 -0.01463 0.00018 0.08296 20 A4 0.05368 -0.02136 0.00000 0.08699 21 A5 0.01468 0.04219 -0.00010 0.09601 22 A6 -0.00999 -0.00240 -0.00008 0.09994 23 A7 -0.00674 -0.04321 -0.00004 0.15024 24 A8 -0.00673 0.02426 0.00017 0.15036 25 A9 0.01280 0.02474 -0.00023 0.15338 26 A10 -0.10505 -0.09792 0.00020 0.15930 27 A11 0.05368 0.04935 0.00028 0.19274 28 A12 0.02636 0.02612 -0.00049 0.27056 29 A13 -0.05506 -0.02506 -0.00005 0.36029 30 A14 -0.01850 -0.05568 -0.00002 0.36030 31 A15 0.01091 0.01466 -0.00010 0.36034 32 A16 -0.10532 -0.09396 -0.00002 0.36051 33 A17 -0.00216 -0.04788 0.00001 0.36056 34 A18 -0.03713 -0.01635 0.00003 0.36058 35 A19 0.01562 0.01978 -0.00019 0.36094 36 A20 0.03784 0.04284 -0.00009 0.36227 37 A21 0.02422 0.02063 0.00004 0.36366 38 A22 0.00613 -0.03433 -0.00021 0.37697 39 A23 0.00659 0.02215 0.00004 0.39331 40 A24 -0.01334 0.01946 0.00172 0.39755 41 A25 0.10942 0.09980 -0.00022 0.41588 42 A26 0.01457 0.03834 -0.00449 0.48110 43 A27 0.05299 -0.01857 0.000001000.00000 44 A28 -0.02418 -0.00954 0.000001000.00000 45 A29 -0.05234 -0.04558 0.000001000.00000 46 A30 -0.00986 -0.00235 0.000001000.00000 47 D1 0.05077 0.06479 0.000001000.00000 48 D2 0.05022 0.04105 0.000001000.00000 49 D3 0.16855 0.08668 0.000001000.00000 50 D4 0.16800 0.06294 0.000001000.00000 51 D5 -0.02419 -0.04069 0.000001000.00000 52 D6 -0.02475 -0.06443 0.000001000.00000 53 D7 0.00548 0.01243 0.000001000.00000 54 D8 0.00964 -0.00364 0.000001000.00000 55 D9 0.01081 -0.00724 0.000001000.00000 56 D10 -0.00534 0.02763 0.000001000.00000 57 D11 -0.00117 0.01157 0.000001000.00000 58 D12 0.00000 0.00797 0.000001000.00000 59 D13 -0.00345 0.02255 0.000001000.00000 60 D14 0.00072 0.00649 0.000001000.00000 61 D15 0.00189 0.00289 0.000001000.00000 62 D16 0.05643 0.03031 0.000001000.00000 63 D17 0.17454 0.10798 0.000001000.00000 64 D18 -0.01877 -0.08476 0.000001000.00000 65 D19 0.05314 0.05396 0.000001000.00000 66 D20 0.17124 0.13162 0.000001000.00000 67 D21 -0.02207 -0.06112 0.000001000.00000 68 D22 -0.00407 -0.00023 0.000001000.00000 69 D23 -0.00592 -0.00940 0.000001000.00000 70 D24 0.01406 -0.00149 0.000001000.00000 71 D25 -0.00755 0.00642 0.000001000.00000 72 D26 -0.00940 -0.00275 0.000001000.00000 73 D27 0.01058 0.00516 0.000001000.00000 74 D28 -0.00763 0.00587 0.000001000.00000 75 D29 -0.00948 -0.00330 0.000001000.00000 76 D30 0.01050 0.00462 0.000001000.00000 77 D31 -0.05962 -0.03267 0.000001000.00000 78 D32 -0.05495 -0.06007 0.000001000.00000 79 D33 0.00145 0.07473 0.000001000.00000 80 D34 0.00612 0.04733 0.000001000.00000 81 D35 -0.16103 -0.09780 0.000001000.00000 82 D36 -0.15636 -0.12520 0.000001000.00000 83 D37 -0.04898 -0.06893 0.000001000.00000 84 D38 0.02453 0.03159 0.000001000.00000 85 D39 -0.16874 -0.09569 0.000001000.00000 86 D40 -0.04976 -0.04100 0.000001000.00000 87 D41 0.02375 0.05952 0.000001000.00000 88 D42 -0.16951 -0.06777 0.000001000.00000 RFO step: Lambda0=5.127325904D-05 Lambda=-2.99347401D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12367347 RMS(Int)= 0.00834471 Iteration 2 RMS(Cart)= 0.00905879 RMS(Int)= 0.00187257 Iteration 3 RMS(Cart)= 0.00005050 RMS(Int)= 0.00187186 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00187186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61498 -0.00363 0.00000 -0.02656 -0.02663 2.58835 R2 4.06272 0.00133 0.00000 -0.04611 -0.04608 4.01664 R3 2.02998 -0.00015 0.00000 -0.00257 -0.00257 2.02741 R4 2.02856 0.00004 0.00000 0.00265 0.00265 2.03121 R5 2.61229 -0.00070 0.00000 -0.01692 -0.01692 2.59537 R6 2.03435 -0.00022 0.00000 0.00005 0.00005 2.03440 R7 4.04505 -0.00164 0.00000 -0.00655 -0.00657 4.03847 R8 2.02966 -0.00025 0.00000 -0.00310 -0.00310 2.02656 R9 2.03091 -0.00008 0.00000 -0.00186 -0.00186 2.02904 R10 2.61788 -0.00078 0.00000 -0.02835 -0.02836 2.58952 R11 2.02987 -0.00005 0.00000 0.00020 0.00020 2.03007 R12 2.03045 -0.00021 0.00000 -0.00437 -0.00437 2.02609 R13 2.61019 -0.00362 0.00000 -0.01768 -0.01760 2.59259 R14 2.03411 -0.00016 0.00000 0.00082 0.00082 2.03493 R15 2.02987 0.00003 0.00000 0.00025 0.00025 2.03011 R16 2.02896 -0.00013 0.00000 -0.00050 -0.00050 2.02846 A1 1.80707 -0.00024 0.00000 -0.00109 -0.00724 1.79983 A2 2.07987 -0.00001 0.00000 0.00806 0.00863 2.08851 A3 2.08818 -0.00025 0.00000 -0.03201 -0.03254 2.05564 A4 1.77395 0.00030 0.00000 -0.01848 -0.01512 1.75883 A5 1.56742 0.00050 0.00000 0.08403 0.08585 1.65328 A6 2.00375 -0.00001 0.00000 -0.00757 -0.00861 1.99513 A7 2.12590 -0.00021 0.00000 -0.01407 -0.01741 2.10849 A8 2.05175 -0.00008 0.00000 -0.00559 -0.00472 2.04703 A9 2.04948 0.00022 0.00000 0.00582 0.00664 2.05612 A10 1.79672 0.00040 0.00000 0.01846 0.01208 1.80880 A11 2.09856 -0.00027 0.00000 -0.02238 -0.02172 2.07684 A12 2.06736 -0.00002 0.00000 0.01127 0.01196 2.07932 A13 1.75139 -0.00007 0.00000 0.01999 0.02351 1.77490 A14 1.60950 -0.00001 0.00000 -0.02460 -0.02324 1.58626 A15 2.00125 0.00013 0.00000 0.00418 0.00383 2.00509 A16 1.81192 0.00009 0.00000 -0.01201 -0.01813 1.79379 A17 1.58941 -0.00024 0.00000 -0.00121 -0.00003 1.58939 A18 1.77447 0.00016 0.00000 -0.01477 -0.01150 1.76297 A19 2.08036 0.00015 0.00000 -0.00639 -0.00634 2.07402 A20 2.07881 -0.00023 0.00000 0.01324 0.01425 2.09306 A21 1.99876 0.00008 0.00000 0.00761 0.00710 2.00586 A22 2.12351 -0.00025 0.00000 -0.00935 -0.01357 2.10994 A23 2.05190 0.00016 0.00000 0.00017 0.00122 2.05311 A24 2.05307 0.00001 0.00000 -0.00777 -0.00672 2.04635 A25 1.79500 0.00008 0.00000 0.02316 0.01676 1.81177 A26 1.59236 0.00035 0.00000 0.03955 0.04067 1.63303 A27 1.74891 0.00016 0.00000 0.02176 0.02527 1.77418 A28 2.06844 -0.00014 0.00000 0.00743 0.00650 2.07494 A29 2.10216 -0.00011 0.00000 -0.03393 -0.03359 2.06857 A30 2.00681 -0.00002 0.00000 -0.01297 -0.01486 1.99196 D1 1.07429 0.00005 0.00000 0.10210 0.09971 1.17400 D2 -1.70467 0.00025 0.00000 0.14393 0.14301 -1.56167 D3 3.02629 0.00026 0.00000 0.08227 0.07998 3.10627 D4 0.24734 0.00045 0.00000 0.12409 0.12327 0.37060 D5 -0.62994 -0.00032 0.00000 0.01264 0.01294 -0.61700 D6 2.87429 -0.00012 0.00000 0.05446 0.05623 2.93052 D7 0.11341 -0.00031 0.00000 -0.19442 -0.19456 -0.08115 D8 -1.97481 -0.00027 0.00000 -0.21657 -0.21664 -2.19145 D9 2.28964 -0.00034 0.00000 -0.21402 -0.21440 2.07525 D10 -2.05349 -0.00034 0.00000 -0.19494 -0.19482 -2.24831 D11 2.14147 -0.00030 0.00000 -0.21710 -0.21690 1.92458 D12 0.12274 -0.00037 0.00000 -0.21455 -0.21466 -0.09191 D13 2.21699 -0.00047 0.00000 -0.20447 -0.20435 2.01263 D14 0.12877 -0.00043 0.00000 -0.22662 -0.22643 -0.09766 D15 -1.88996 -0.00050 0.00000 -0.22407 -0.22419 -2.11415 D16 -1.18148 0.00004 0.00000 0.08136 0.08360 -1.09788 D17 -3.10697 -0.00003 0.00000 0.05372 0.05617 -3.05081 D18 0.55985 0.00026 0.00000 0.06681 0.06713 0.62698 D19 1.59793 -0.00021 0.00000 0.03734 0.03782 1.63574 D20 -0.32757 -0.00029 0.00000 0.00970 0.01038 -0.31719 D21 -2.94393 0.00000 0.00000 0.02279 0.02135 -2.92259 D22 0.11203 -0.00031 0.00000 -0.19283 -0.19252 -0.08049 D23 2.21452 -0.00021 0.00000 -0.20185 -0.20200 2.01252 D24 -2.05592 -0.00017 0.00000 -0.19606 -0.19606 -2.25198 D25 2.28598 -0.00048 0.00000 -0.20221 -0.20180 2.08418 D26 -1.89472 -0.00038 0.00000 -0.21123 -0.21129 -2.10600 D27 0.11803 -0.00034 0.00000 -0.20544 -0.20535 -0.08732 D28 -1.98017 -0.00036 0.00000 -0.20076 -0.20029 -2.18046 D29 0.12232 -0.00026 0.00000 -0.20978 -0.20977 -0.08746 D30 2.13506 -0.00022 0.00000 -0.20399 -0.20383 1.93123 D31 1.07505 0.00020 0.00000 0.10091 0.09863 1.17369 D32 -1.70885 0.00048 0.00000 0.15580 0.15515 -1.55370 D33 -0.65580 0.00038 0.00000 0.11180 0.11156 -0.54423 D34 2.84348 0.00066 0.00000 0.16669 0.16808 3.01157 D35 3.03058 0.00036 0.00000 0.08060 0.07840 3.10899 D36 0.24668 0.00064 0.00000 0.13549 0.13492 0.38160 D37 -1.17906 0.00022 0.00000 0.07514 0.07682 -1.10224 D38 0.54134 0.00064 0.00000 0.13765 0.13748 0.67882 D39 -3.10190 0.00002 0.00000 0.04713 0.04957 -3.05233 D40 1.60462 -0.00003 0.00000 0.02177 0.02207 1.62669 D41 -2.95817 0.00039 0.00000 0.08428 0.08273 -2.87544 D42 -0.31822 -0.00023 0.00000 -0.00625 -0.00518 -0.32340 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.384326 0.001800 NO RMS Displacement 0.126642 0.001200 NO Predicted change in Energy=-2.758749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685835 -0.106072 -0.622875 2 6 0 2.009241 0.340082 0.481317 3 6 0 0.763104 -0.149169 0.787963 4 6 0 -0.436543 0.448776 -0.876480 5 6 0 0.431845 1.204258 -1.620063 6 6 0 1.514737 0.630290 -2.236598 7 1 0 3.644108 0.312177 -0.863303 8 1 0 2.276806 1.309380 0.865825 9 1 0 0.488618 2.257662 -1.403954 10 1 0 1.402674 -0.339186 -2.685659 11 1 0 2.215905 1.268583 -2.739757 12 1 0 2.572946 -1.139543 -0.895893 13 1 0 0.223978 0.279856 1.609756 14 1 0 0.545226 -1.182700 0.595024 15 1 0 -0.599127 -0.576418 -1.153234 16 1 0 -1.260848 0.918089 -0.376690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369698 0.000000 3 C 2.385207 1.373409 0.000000 4 C 3.181417 2.799515 2.137068 0.000000 5 C 2.791384 2.766003 2.782101 1.370316 0.000000 6 C 2.125513 2.777736 3.212550 2.385448 1.371937 7 H 1.072859 2.116973 3.352567 4.082958 3.418645 8 H 2.094525 1.076558 2.103501 3.337443 3.097510 9 H 3.320405 3.089280 3.266906 2.099100 1.076841 10 H 2.440477 3.295310 3.537119 2.697541 2.111925 11 H 2.567431 3.358592 4.070069 3.343556 2.107303 12 H 1.074870 2.098514 2.663032 3.402963 3.256093 13 H 3.345791 2.112857 1.072410 2.578021 3.365926 14 H 2.687864 2.115451 1.073724 2.406430 3.258378 15 H 3.360578 3.211745 2.409660 1.074267 2.109891 16 H 4.084828 3.429832 2.567457 1.072159 2.119688 6 7 8 9 10 6 C 0.000000 7 H 2.553695 0.000000 8 H 3.266029 2.419466 0.000000 9 H 2.096319 3.746242 3.041176 0.000000 10 H 1.074290 2.961298 4.011847 3.036756 0.000000 11 H 1.073417 2.544711 3.606328 2.397117 1.802552 12 H 2.459595 1.804423 3.031266 4.017904 2.283281 13 H 4.072260 4.220706 2.414012 3.614443 4.497014 14 H 3.499281 3.736903 3.046664 3.979347 3.494226 15 H 2.664253 4.344963 3.987960 3.045991 2.532155 16 H 3.353499 4.966137 3.769873 2.431123 3.742516 11 12 13 14 15 11 H 0.000000 12 H 3.053913 0.000000 13 H 4.885040 3.716264 0.000000 14 H 4.463263 2.517210 1.808853 0.000000 15 H 3.720953 3.231931 3.007461 2.175667 0.000000 16 H 4.218382 4.381940 2.560862 2.935888 1.809544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036687 1.202228 -0.218248 2 6 0 1.382535 0.039362 0.417522 3 6 0 1.091584 -1.181100 -0.141113 4 6 0 -1.044026 -1.204439 -0.216547 5 6 0 -1.382404 -0.037338 0.416808 6 6 0 -1.087406 1.179509 -0.143969 7 1 0 1.243653 2.145113 0.249895 8 1 0 1.522976 0.082882 1.483993 9 1 0 -1.514411 -0.068883 1.485061 10 1 0 -1.192705 1.300595 -1.206206 11 1 0 -1.294088 2.068108 0.421626 12 1 0 1.087567 1.220512 -1.291758 13 1 0 1.299057 -2.071845 0.418879 14 1 0 1.147100 -1.294578 -1.207379 15 1 0 -1.025855 -1.224652 -1.290469 16 1 0 -1.255114 -2.146586 0.249637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6124208 3.7843396 2.4170488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1240991718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 0.000312 -0.000047 -0.032676 Ang= 3.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724575. 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) = -231.601474401 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.009453262 -0.004836942 -0.010432425 2 6 -0.003947177 0.007302575 0.005614940 3 6 -0.003685257 -0.001683766 0.006840752 4 6 -0.007614515 -0.001905242 0.002398388 5 6 -0.002883919 0.006232380 0.005127595 6 6 0.011989659 -0.003593922 -0.008362294 7 1 0.000627916 0.000856983 -0.001279852 8 1 0.000077974 -0.000652676 0.001763042 9 1 -0.002194161 0.000235440 -0.001469016 10 1 0.001231793 -0.001736961 0.002099463 11 1 0.001909066 -0.000547987 -0.000479298 12 1 -0.000932854 0.000330844 -0.003383512 13 1 -0.002098792 -0.000273787 0.000712974 14 1 -0.000086303 -0.000208161 -0.000102816 15 1 -0.001243633 0.000474516 -0.001092458 16 1 -0.000603059 0.000006705 0.002044517 ------------------------------------------------------------------- Cartesian Forces: Max 0.011989659 RMS 0.004092911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017229615 RMS 0.003098627 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14743 0.00289 0.01423 0.01504 0.02092 Eigenvalues --- 0.02480 0.04209 0.04310 0.05381 0.06235 Eigenvalues --- 0.06367 0.06466 0.06563 0.06693 0.07221 Eigenvalues --- 0.07870 0.07917 0.08199 0.08287 0.08666 Eigenvalues --- 0.09563 0.10100 0.14743 0.14775 0.15323 Eigenvalues --- 0.15929 0.19184 0.27059 0.36029 0.36030 Eigenvalues --- 0.36034 0.36051 0.36056 0.36058 0.36097 Eigenvalues --- 0.36230 0.36366 0.37690 0.39304 0.39794 Eigenvalues --- 0.41521 0.491681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.65052 -0.50509 -0.18598 -0.18436 0.16658 R13 D20 D36 D17 A1 1 0.16585 0.13212 -0.12284 0.10946 0.10175 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06374 0.16658 0.00478 -0.14743 2 R2 -0.57488 -0.50509 0.00111 0.00289 3 R3 0.00416 -0.00183 0.00017 0.01423 4 R4 0.00342 0.00099 0.00230 0.01504 5 R5 -0.06515 -0.18436 0.00048 0.02092 6 R6 0.00001 0.01780 -0.00034 0.02480 7 R7 0.57380 0.65052 0.00042 0.04209 8 R8 -0.00416 -0.00571 0.00122 0.04310 9 R9 -0.00346 -0.00573 0.00013 0.05381 10 R10 -0.06385 -0.18598 -0.00138 0.06235 11 R11 -0.00344 -0.00524 -0.00151 0.06367 12 R12 -0.00419 -0.00555 -0.00228 0.06466 13 R13 0.06488 0.16585 -0.00164 0.06563 14 R14 -0.00001 0.01821 0.00042 0.06693 15 R15 0.00343 0.00061 0.00191 0.07221 16 R16 0.00413 -0.00129 0.00103 0.07870 17 A1 0.10831 0.10175 -0.00140 0.07917 18 A2 -0.05556 -0.04772 -0.00153 0.08199 19 A3 -0.03145 -0.01759 -0.00340 0.08287 20 A4 0.05438 -0.02113 -0.00089 0.08666 21 A5 0.01788 0.04610 0.00039 0.09563 22 A6 -0.01486 -0.00544 -0.00121 0.10100 23 A7 0.00428 -0.03308 -0.00046 0.14743 24 A8 -0.01196 0.01952 -0.00076 0.14775 25 A9 0.00761 0.02010 0.00045 0.15323 26 A10 -0.10707 -0.09635 -0.00046 0.15929 27 A11 0.05280 0.04753 0.00091 0.19184 28 A12 0.02908 0.02832 0.00577 0.27059 29 A13 -0.05350 -0.02320 0.00006 0.36029 30 A14 -0.01856 -0.05587 -0.00008 0.36030 31 A15 0.01139 0.01482 -0.00017 0.36034 32 A16 -0.10800 -0.09596 0.00004 0.36051 33 A17 -0.00040 -0.04789 0.00004 0.36056 34 A18 -0.03638 -0.01314 -0.00004 0.36058 35 A19 0.01076 0.01518 0.00144 0.36097 36 A20 0.03914 0.04356 0.00112 0.36230 37 A21 0.02317 0.01878 -0.00015 0.36366 38 A22 -0.00446 -0.04268 -0.00129 0.37690 39 A23 0.01190 0.02708 -0.00066 0.39304 40 A24 -0.00766 0.02311 -0.00479 0.39794 41 A25 0.10835 0.09956 0.00096 0.41521 42 A26 0.01792 0.04157 0.02671 0.49168 43 A27 0.05425 -0.01582 0.000001000.00000 44 A28 -0.03397 -0.01790 0.000001000.00000 45 A29 -0.05433 -0.04673 0.000001000.00000 46 A30 -0.01472 -0.00659 0.000001000.00000 47 D1 0.05354 0.06512 0.000001000.00000 48 D2 0.05209 0.04236 0.000001000.00000 49 D3 0.17071 0.08765 0.000001000.00000 50 D4 0.16926 0.06488 0.000001000.00000 51 D5 -0.02055 -0.04348 0.000001000.00000 52 D6 -0.02200 -0.06624 0.000001000.00000 53 D7 -0.00353 -0.00398 0.000001000.00000 54 D8 0.00262 -0.02048 0.000001000.00000 55 D9 0.00413 -0.02175 0.000001000.00000 56 D10 -0.00694 0.01758 0.000001000.00000 57 D11 -0.00079 0.00109 0.000001000.00000 58 D12 0.00072 -0.00018 0.000001000.00000 59 D13 -0.00607 0.01550 0.000001000.00000 60 D14 0.00008 -0.00099 0.000001000.00000 61 D15 0.00159 -0.00226 0.000001000.00000 62 D16 0.05756 0.03673 0.000001000.00000 63 D17 0.17281 0.10946 0.000001000.00000 64 D18 -0.01934 -0.07845 0.000001000.00000 65 D19 0.05462 0.05939 0.000001000.00000 66 D20 0.16987 0.13212 0.000001000.00000 67 D21 -0.02228 -0.05578 0.000001000.00000 68 D22 0.00308 0.00020 0.000001000.00000 69 D23 -0.00229 -0.01169 0.000001000.00000 70 D24 0.01722 -0.00470 0.000001000.00000 71 D25 -0.00578 0.00303 0.000001000.00000 72 D26 -0.01115 -0.00885 0.000001000.00000 73 D27 0.00836 -0.00187 0.000001000.00000 74 D28 -0.00472 0.00231 0.000001000.00000 75 D29 -0.01008 -0.00957 0.000001000.00000 76 D30 0.00943 -0.00259 0.000001000.00000 77 D31 -0.05510 -0.03317 0.000001000.00000 78 D32 -0.05283 -0.05923 0.000001000.00000 79 D33 0.00576 0.07540 0.000001000.00000 80 D34 0.00803 0.04934 0.000001000.00000 81 D35 -0.15810 -0.09678 0.000001000.00000 82 D36 -0.15583 -0.12284 0.000001000.00000 83 D37 -0.05608 -0.06790 0.000001000.00000 84 D38 0.01969 0.03678 0.000001000.00000 85 D39 -0.17097 -0.09386 0.000001000.00000 86 D40 -0.05389 -0.04095 0.000001000.00000 87 D41 0.02189 0.06372 0.000001000.00000 88 D42 -0.16878 -0.06691 0.000001000.00000 RFO step: Lambda0=1.548536580D-04 Lambda=-2.68068919D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03438737 RMS(Int)= 0.00051676 Iteration 2 RMS(Cart)= 0.00057797 RMS(Int)= 0.00014161 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58835 0.01723 0.00000 0.02915 0.02921 2.61756 R2 4.01664 -0.00323 0.00000 -0.01098 -0.01098 4.00566 R3 2.02741 0.00118 0.00000 0.00312 0.00312 2.03053 R4 2.03121 0.00064 0.00000 0.00142 0.00142 2.03263 R5 2.59537 0.00843 0.00000 0.02199 0.02192 2.61728 R6 2.03440 0.00006 0.00000 -0.00010 -0.00010 2.03430 R7 4.03847 0.00245 0.00000 -0.03055 -0.03055 4.00792 R8 2.02656 0.00149 0.00000 0.00382 0.00382 2.03038 R9 2.02904 0.00024 0.00000 0.00163 0.00163 2.03068 R10 2.58952 0.00901 0.00000 0.02606 0.02613 2.61565 R11 2.03007 0.00002 0.00000 0.00073 0.00073 2.03080 R12 2.02609 0.00142 0.00000 0.00399 0.00399 2.03008 R13 2.59259 0.01656 0.00000 0.02596 0.02591 2.61850 R14 2.03493 -0.00018 0.00000 -0.00073 -0.00073 2.03420 R15 2.03011 0.00056 0.00000 0.00180 0.00180 2.03191 R16 2.02846 0.00115 0.00000 0.00258 0.00258 2.03104 A1 1.79983 -0.00035 0.00000 0.00767 0.00741 1.80724 A2 2.08851 0.00069 0.00000 -0.00014 -0.00027 2.08823 A3 2.05564 0.00109 0.00000 0.01610 0.01608 2.07172 A4 1.75883 -0.00037 0.00000 0.00165 0.00188 1.76071 A5 1.65328 -0.00217 0.00000 -0.04104 -0.04098 1.61229 A6 1.99513 -0.00023 0.00000 0.00079 0.00049 1.99562 A7 2.10849 0.00369 0.00000 0.01305 0.01283 2.12132 A8 2.04703 -0.00096 0.00000 0.00181 0.00185 2.04889 A9 2.05612 -0.00231 0.00000 -0.00783 -0.00790 2.04823 A10 1.80880 -0.00108 0.00000 0.00396 0.00347 1.81227 A11 2.07684 0.00098 0.00000 0.00645 0.00656 2.08340 A12 2.07932 0.00001 0.00000 -0.00513 -0.00515 2.07417 A13 1.77490 0.00041 0.00000 -0.00155 -0.00140 1.77351 A14 1.58626 -0.00035 0.00000 0.00590 0.00608 1.59234 A15 2.00509 -0.00051 0.00000 -0.00616 -0.00620 1.99888 A16 1.79379 -0.00082 0.00000 0.01335 0.01310 1.80689 A17 1.58939 0.00083 0.00000 0.00875 0.00875 1.59814 A18 1.76297 -0.00028 0.00000 0.00394 0.00414 1.76711 A19 2.07402 -0.00070 0.00000 -0.00575 -0.00585 2.06816 A20 2.09306 0.00117 0.00000 -0.00170 -0.00183 2.09123 A21 2.00586 -0.00037 0.00000 -0.00569 -0.00580 2.00006 A22 2.10994 0.00380 0.00000 0.01209 0.01175 2.12169 A23 2.05311 -0.00227 0.00000 -0.00558 -0.00554 2.04757 A24 2.04635 -0.00109 0.00000 0.00215 0.00214 2.04849 A25 1.81177 -0.00086 0.00000 0.00118 0.00074 1.81251 A26 1.63303 -0.00192 0.00000 -0.02911 -0.02895 1.60408 A27 1.77418 0.00001 0.00000 -0.00610 -0.00597 1.76821 A28 2.07494 0.00086 0.00000 0.00296 0.00272 2.07766 A29 2.06857 0.00082 0.00000 0.01233 0.01239 2.08096 A30 1.99196 -0.00015 0.00000 0.00297 0.00262 1.99458 D1 1.17400 -0.00017 0.00000 -0.03494 -0.03518 1.13882 D2 -1.56167 -0.00072 0.00000 -0.05201 -0.05221 -1.61387 D3 3.10627 -0.00055 0.00000 -0.02761 -0.02778 3.07849 D4 0.37060 -0.00111 0.00000 -0.04468 -0.04481 0.32580 D5 -0.61700 0.00222 0.00000 0.00341 0.00345 -0.61355 D6 2.93052 0.00166 0.00000 -0.01366 -0.01358 2.91695 D7 -0.08115 0.00028 0.00000 0.04027 0.04018 -0.04097 D8 -2.19145 0.00019 0.00000 0.04632 0.04629 -2.14516 D9 2.07525 0.00085 0.00000 0.05179 0.05164 2.12688 D10 -2.24831 -0.00019 0.00000 0.03676 0.03678 -2.21153 D11 1.92458 -0.00028 0.00000 0.04282 0.04289 1.96747 D12 -0.09191 0.00037 0.00000 0.04828 0.04824 -0.04368 D13 2.01263 0.00066 0.00000 0.04597 0.04589 2.05852 D14 -0.09766 0.00057 0.00000 0.05202 0.05200 -0.04567 D15 -2.11415 0.00122 0.00000 0.05749 0.05735 -2.05681 D16 -1.09788 0.00067 0.00000 -0.00247 -0.00238 -1.10025 D17 -3.05081 0.00044 0.00000 -0.00641 -0.00628 -3.05709 D18 0.62698 -0.00040 0.00000 0.00524 0.00522 0.63220 D19 1.63574 0.00155 0.00000 0.01689 0.01683 1.65258 D20 -0.31719 0.00131 0.00000 0.01294 0.01293 -0.30426 D21 -2.92259 0.00048 0.00000 0.02459 0.02443 -2.89816 D22 -0.08049 0.00041 0.00000 0.03990 0.03986 -0.04063 D23 2.01252 -0.00021 0.00000 0.03836 0.03835 2.05087 D24 -2.25198 -0.00044 0.00000 0.03494 0.03490 -2.21708 D25 2.08418 0.00122 0.00000 0.04802 0.04798 2.13215 D26 -2.10600 0.00060 0.00000 0.04647 0.04647 -2.05953 D27 -0.08732 0.00038 0.00000 0.04306 0.04302 -0.04430 D28 -2.18046 0.00067 0.00000 0.04290 0.04288 -2.13758 D29 -0.08746 0.00005 0.00000 0.04136 0.04137 -0.04609 D30 1.93123 -0.00018 0.00000 0.03794 0.03792 1.96915 D31 1.17369 -0.00033 0.00000 -0.03478 -0.03505 1.13864 D32 -1.55370 -0.00120 0.00000 -0.05827 -0.05841 -1.61211 D33 -0.54423 -0.00062 0.00000 -0.05122 -0.05125 -0.59548 D34 3.01157 -0.00148 0.00000 -0.07471 -0.07461 2.93696 D35 3.10899 -0.00072 0.00000 -0.02129 -0.02149 3.08750 D36 0.38160 -0.00158 0.00000 -0.04479 -0.04484 0.33676 D37 -1.10224 0.00050 0.00000 0.00188 0.00187 -1.10038 D38 0.67882 -0.00203 0.00000 -0.03124 -0.03138 0.64744 D39 -3.05233 0.00067 0.00000 0.00268 0.00275 -3.04957 D40 1.62669 0.00108 0.00000 0.02351 0.02349 1.65017 D41 -2.87544 -0.00144 0.00000 -0.00961 -0.00976 -2.88520 D42 -0.32340 0.00125 0.00000 0.02431 0.02437 -0.29902 Item Value Threshold Converged? Maximum Force 0.017230 0.000450 NO RMS Force 0.003099 0.000300 NO Maximum Displacement 0.092943 0.001800 NO RMS Displacement 0.034333 0.001200 NO Predicted change in Energy=-1.355188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.705547 -0.086646 -0.630295 2 6 0 2.005974 0.333780 0.488853 3 6 0 0.747598 -0.162891 0.785590 4 6 0 -0.444713 0.465205 -0.852124 5 6 0 0.433300 1.202031 -1.628035 6 6 0 1.524989 0.613222 -2.245726 7 1 0 3.654118 0.361074 -0.863385 8 1 0 2.273655 1.287184 0.911023 9 1 0 0.476951 2.263134 -1.452230 10 1 0 1.424496 -0.378496 -2.648893 11 1 0 2.229848 1.233583 -2.768681 12 1 0 2.609337 -1.110664 -0.945077 13 1 0 0.203361 0.243830 1.617930 14 1 0 0.534680 -1.194866 0.574798 15 1 0 -0.647319 -0.552154 -1.132847 16 1 0 -1.253316 0.958739 -0.345524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385154 0.000000 3 C 2.417459 1.385007 0.000000 4 C 3.205913 2.796669 2.120900 0.000000 5 C 2.796296 2.776396 2.790588 1.384145 0.000000 6 C 2.119704 2.790583 3.224216 2.417387 1.385649 7 H 1.074510 2.132058 3.382531 4.100169 3.415489 8 H 2.109407 1.076503 2.108863 3.342733 3.137032 9 H 3.341209 3.134983 3.311599 2.107638 1.076453 10 H 2.408527 3.269695 3.507186 2.726564 2.126661 11 H 2.557731 3.386930 4.096346 3.378886 2.128299 12 H 1.075619 2.122880 2.712849 3.437909 3.248095 13 H 3.380039 2.128925 1.074433 2.563235 3.392242 14 H 2.719019 2.123405 1.074588 2.398156 3.256972 15 H 3.422129 3.233381 2.403689 1.074651 2.118989 16 H 4.104451 3.421948 2.557564 1.074272 2.132769 6 7 8 9 10 6 C 0.000000 7 H 2.551006 0.000000 8 H 3.313576 2.431436 0.000000 9 H 2.109556 3.749528 3.124994 0.000000 10 H 1.075243 2.950629 4.021015 3.050910 0.000000 11 H 1.074782 2.533766 3.680355 2.421914 1.806029 12 H 2.416460 1.806724 3.050813 4.023280 2.200660 13 H 4.100121 4.251870 2.423721 3.684877 4.481544 14 H 3.493601 3.770970 3.049205 4.008732 3.442444 15 H 2.704723 4.405560 4.011566 3.048251 2.573125 16 H 3.383657 4.970744 3.758499 2.433119 3.776822 11 12 13 14 15 11 H 0.000000 12 H 2.994167 0.000000 13 H 4.932405 3.767277 0.000000 14 H 4.466522 2.573190 1.807690 0.000000 15 H 3.760706 3.309531 2.987310 2.173995 0.000000 16 H 4.252019 4.422893 2.547185 2.946513 1.808289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035763 1.222895 -0.197064 2 6 0 1.387862 0.030276 0.413131 3 6 0 1.083773 -1.193789 -0.159093 4 6 0 -1.036585 -1.223175 -0.197012 5 6 0 -1.387849 -0.031383 0.412991 6 6 0 -1.083394 1.193459 -0.158928 7 1 0 1.234689 2.153877 0.301204 8 1 0 1.562773 0.050046 1.475145 9 1 0 -1.560546 -0.052281 1.475295 10 1 0 -1.139885 1.299049 -1.227482 11 1 0 -1.296963 2.094805 0.386161 12 1 0 1.060271 1.280679 -1.270851 13 1 0 1.303004 -2.096706 0.380430 14 1 0 1.127401 -1.291284 -1.228359 15 1 0 -1.046099 -1.272006 -1.270511 16 1 0 -1.242055 -2.155879 0.294826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5211738 3.7941465 2.3904771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9971800754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000733 -0.000097 0.000437 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.602634352 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000419160 -0.000125903 0.002104938 2 6 -0.001440146 -0.001477785 -0.001159599 3 6 0.003496368 -0.000137742 0.000755592 4 6 0.000868102 0.001271359 -0.003445367 5 6 -0.000068574 -0.002059515 0.000891459 6 6 -0.001443710 0.000747618 -0.000190028 7 1 -0.000345461 0.000232368 0.000357851 8 1 0.000121574 -0.000126790 -0.000060116 9 1 -0.000130679 0.000000211 -0.000244571 10 1 -0.000265134 0.000291604 0.001051269 11 1 -0.000424488 -0.000118254 0.000035371 12 1 -0.000444017 0.000806574 0.000130025 13 1 0.000073094 -0.000056739 -0.000209251 14 1 0.000278877 0.000216010 0.000010062 15 1 -0.000439413 0.000316020 -0.000227570 16 1 0.000582768 0.000220964 0.000199936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496368 RMS 0.001007095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003083434 RMS 0.000677216 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14555 -0.00088 0.01411 0.01683 0.02062 Eigenvalues --- 0.02415 0.04162 0.04336 0.05325 0.06237 Eigenvalues --- 0.06344 0.06363 0.06498 0.06704 0.07188 Eigenvalues --- 0.07867 0.07964 0.08286 0.08314 0.08707 Eigenvalues --- 0.09622 0.10096 0.14892 0.14908 0.15288 Eigenvalues --- 0.16014 0.19315 0.26897 0.36029 0.36030 Eigenvalues --- 0.36036 0.36051 0.36056 0.36058 0.36102 Eigenvalues --- 0.36260 0.36366 0.37652 0.39307 0.39786 Eigenvalues --- 0.41581 0.508271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.65194 -0.50787 -0.18279 -0.18167 0.16933 R13 D20 D36 D17 A1 1 0.16849 0.13177 -0.12516 0.10648 0.10083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06362 0.16933 0.00124 -0.14555 2 R2 -0.57780 -0.50787 0.00112 -0.00088 3 R3 0.00413 -0.00145 -0.00002 0.01411 4 R4 0.00340 0.00182 0.00040 0.01683 5 R5 -0.06484 -0.18167 0.00020 0.02062 6 R6 0.00001 0.01781 -0.00031 0.02415 7 R7 0.57361 0.65194 0.00002 0.04162 8 R8 -0.00418 -0.00541 0.00071 0.04336 9 R9 -0.00349 -0.00544 -0.00006 0.05325 10 R10 -0.06383 -0.18279 -0.00030 0.06237 11 R11 -0.00347 -0.00512 -0.00038 0.06344 12 R12 -0.00421 -0.00522 -0.00030 0.06363 13 R13 0.06420 0.16849 -0.00020 0.06498 14 R14 -0.00001 0.01814 -0.00018 0.06704 15 R15 0.00341 0.00135 0.00001 0.07188 16 R16 0.00411 -0.00086 0.00007 0.07867 17 A1 0.10862 0.10083 0.00017 0.07964 18 A2 -0.05439 -0.04640 -0.00007 0.08286 19 A3 -0.02860 -0.01367 0.00001 0.08314 20 A4 0.05454 -0.02139 -0.00014 0.08707 21 A5 0.01548 0.04312 0.00000 0.09622 22 A6 -0.01232 -0.00466 0.00050 0.10096 23 A7 0.00196 -0.03291 0.00025 0.14892 24 A8 -0.01068 0.02049 0.00035 0.14908 25 A9 0.00825 0.01947 0.00106 0.15288 26 A10 -0.10532 -0.09589 -0.00005 0.16014 27 A11 0.05399 0.04946 0.00024 0.19315 28 A12 0.02927 0.02796 0.00004 0.26897 29 A13 -0.05474 -0.02383 0.00003 0.36029 30 A14 -0.01894 -0.05581 -0.00001 0.36030 31 A15 0.01174 0.01489 0.00029 0.36036 32 A16 -0.10639 -0.09470 -0.00004 0.36051 33 A17 -0.00116 -0.04848 0.00000 0.36056 34 A18 -0.03727 -0.01299 -0.00009 0.36058 35 A19 0.01310 0.01705 -0.00023 0.36102 36 A20 0.03999 0.04475 -0.00088 0.36260 37 A21 0.02423 0.01964 0.00005 0.36366 38 A22 -0.00244 -0.03884 -0.00030 0.37652 39 A23 0.01051 0.02470 -0.00019 0.39307 40 A24 -0.00862 0.02243 -0.00065 0.39786 41 A25 0.10853 0.09923 0.00025 0.41581 42 A26 0.01592 0.03990 -0.00576 0.50827 43 A27 0.05411 -0.01756 0.000001000.00000 44 A28 -0.03013 -0.01410 0.000001000.00000 45 A29 -0.05358 -0.04535 0.000001000.00000 46 A30 -0.01240 -0.00548 0.000001000.00000 47 D1 0.05059 0.06180 0.000001000.00000 48 D2 0.05022 0.03673 0.000001000.00000 49 D3 0.16893 0.08388 0.000001000.00000 50 D4 0.16856 0.05880 0.000001000.00000 51 D5 -0.02324 -0.04543 0.000001000.00000 52 D6 -0.02362 -0.07051 0.000001000.00000 53 D7 -0.00199 0.00245 0.000001000.00000 54 D8 0.00467 -0.01328 0.000001000.00000 55 D9 0.00655 -0.01480 0.000001000.00000 56 D10 -0.00829 0.02258 0.000001000.00000 57 D11 -0.00163 0.00684 0.000001000.00000 58 D12 0.00025 0.00533 0.000001000.00000 59 D13 -0.00669 0.02028 0.000001000.00000 60 D14 -0.00004 0.00454 0.000001000.00000 61 D15 0.00184 0.00303 0.000001000.00000 62 D16 0.05744 0.03332 0.000001000.00000 63 D17 0.17366 0.10648 0.000001000.00000 64 D18 -0.01818 -0.08101 0.000001000.00000 65 D19 0.05380 0.05861 0.000001000.00000 66 D20 0.17002 0.13177 0.000001000.00000 67 D21 -0.02182 -0.05572 0.000001000.00000 68 D22 0.00150 0.00333 0.000001000.00000 69 D23 -0.00321 -0.00915 0.000001000.00000 70 D24 0.01675 -0.00191 0.000001000.00000 71 D25 -0.00665 0.00770 0.000001000.00000 72 D26 -0.01137 -0.00478 0.000001000.00000 73 D27 0.00859 0.00246 0.000001000.00000 74 D28 -0.00572 0.00686 0.000001000.00000 75 D29 -0.01044 -0.00563 0.000001000.00000 76 D30 0.00952 0.00161 0.000001000.00000 77 D31 -0.05597 -0.03391 0.000001000.00000 78 D32 -0.05260 -0.06322 0.000001000.00000 79 D33 0.00379 0.07374 0.000001000.00000 80 D34 0.00716 0.04444 0.000001000.00000 81 D35 -0.15892 -0.09585 0.000001000.00000 82 D36 -0.15555 -0.12516 0.000001000.00000 83 D37 -0.05190 -0.06761 0.000001000.00000 84 D38 0.02260 0.03553 0.000001000.00000 85 D39 -0.16915 -0.09310 0.000001000.00000 86 D40 -0.05120 -0.03781 0.000001000.00000 87 D41 0.02331 0.06533 0.000001000.00000 88 D42 -0.16844 -0.06330 0.000001000.00000 RFO step: Lambda0=1.057138333D-05 Lambda=-1.67892546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12272983 RMS(Int)= 0.00791803 Iteration 2 RMS(Cart)= 0.00931457 RMS(Int)= 0.00192092 Iteration 3 RMS(Cart)= 0.00005144 RMS(Int)= 0.00192020 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00192020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61756 -0.00278 0.00000 -0.02906 -0.02962 2.58794 R2 4.00566 0.00058 0.00000 0.08947 0.08931 4.09497 R3 2.03053 -0.00029 0.00000 -0.00313 -0.00313 2.02740 R4 2.03263 -0.00077 0.00000 -0.01124 -0.01124 2.02139 R5 2.61728 -0.00298 0.00000 -0.02469 -0.02395 2.59334 R6 2.03430 -0.00011 0.00000 0.00004 0.00004 2.03434 R7 4.00792 0.00185 0.00000 0.05595 0.05592 4.06384 R8 2.03038 -0.00022 0.00000 -0.00284 -0.00284 2.02754 R9 2.03068 -0.00026 0.00000 -0.00144 -0.00144 2.02924 R10 2.61565 -0.00308 0.00000 -0.01547 -0.01603 2.59962 R11 2.03080 -0.00016 0.00000 -0.00197 -0.00197 2.02883 R12 2.03008 -0.00024 0.00000 -0.00155 -0.00155 2.02853 R13 2.61850 -0.00240 0.00000 -0.03347 -0.03278 2.58572 R14 2.03420 -0.00005 0.00000 0.00046 0.00046 2.03466 R15 2.03191 -0.00064 0.00000 -0.00758 -0.00758 2.02434 R16 2.03104 -0.00036 0.00000 -0.00574 -0.00574 2.02531 A1 1.80724 0.00039 0.00000 0.00734 -0.00015 1.80709 A2 2.08823 -0.00011 0.00000 -0.01426 -0.01279 2.07545 A3 2.07172 -0.00020 0.00000 0.01710 0.01671 2.08843 A4 1.76071 -0.00006 0.00000 0.01087 0.01385 1.77456 A5 1.61229 -0.00035 0.00000 -0.06000 -0.05723 1.55506 A6 1.99562 0.00032 0.00000 0.01907 0.01834 2.01396 A7 2.12132 -0.00052 0.00000 -0.00102 -0.00436 2.11696 A8 2.04889 0.00009 0.00000 0.00590 0.00642 2.05531 A9 2.04823 0.00042 0.00000 0.01099 0.01228 2.06051 A10 1.81227 -0.00004 0.00000 -0.01366 -0.01865 1.79362 A11 2.08340 -0.00005 0.00000 0.01339 0.01335 2.09675 A12 2.07417 -0.00002 0.00000 -0.00893 -0.00800 2.06617 A13 1.77351 0.00001 0.00000 -0.02682 -0.02324 1.75027 A14 1.59234 0.00007 0.00000 0.02953 0.02972 1.62206 A15 1.99888 0.00006 0.00000 0.00165 0.00153 2.00041 A16 1.80689 0.00015 0.00000 0.01565 0.00828 1.81516 A17 1.59814 0.00017 0.00000 0.00221 0.00452 1.60266 A18 1.76711 -0.00018 0.00000 0.00386 0.00679 1.77390 A19 2.06816 -0.00002 0.00000 0.01446 0.01441 2.08257 A20 2.09123 -0.00011 0.00000 -0.02185 -0.02012 2.07111 A21 2.00006 0.00007 0.00000 -0.00316 -0.00377 1.99628 A22 2.12169 -0.00060 0.00000 -0.00670 -0.01078 2.11091 A23 2.04757 0.00047 0.00000 0.01751 0.01808 2.06564 A24 2.04849 0.00012 0.00000 0.01116 0.01233 2.06082 A25 1.81251 0.00014 0.00000 -0.01632 -0.02169 1.79081 A26 1.60408 -0.00028 0.00000 -0.01921 -0.01928 1.58481 A27 1.76821 0.00008 0.00000 -0.02692 -0.02309 1.74513 A28 2.07766 -0.00017 0.00000 -0.01710 -0.01714 2.06052 A29 2.08096 -0.00009 0.00000 0.02566 0.02555 2.10651 A30 1.99458 0.00029 0.00000 0.02410 0.02314 2.01772 D1 1.13882 -0.00002 0.00000 -0.07922 -0.08024 1.05857 D2 -1.61387 -0.00009 0.00000 -0.12732 -0.12685 -1.74072 D3 3.07849 0.00012 0.00000 -0.06734 -0.06926 3.00923 D4 0.32580 0.00005 0.00000 -0.11544 -0.11587 0.20993 D5 -0.61355 0.00023 0.00000 -0.01806 -0.01745 -0.63099 D6 2.91695 0.00015 0.00000 -0.06616 -0.06405 2.85290 D7 -0.04097 0.00013 0.00000 0.19631 0.19657 0.15559 D8 -2.14516 0.00036 0.00000 0.22309 0.22338 -1.92178 D9 2.12688 0.00011 0.00000 0.20638 0.20662 2.33350 D10 -2.21153 0.00012 0.00000 0.20452 0.20485 -2.00667 D11 1.96747 0.00036 0.00000 0.23129 0.23167 2.19914 D12 -0.04368 0.00011 0.00000 0.21459 0.21491 0.17123 D13 2.05852 -0.00011 0.00000 0.19738 0.19753 2.25605 D14 -0.04567 0.00012 0.00000 0.22415 0.22435 0.17868 D15 -2.05681 -0.00012 0.00000 0.20745 0.20758 -1.84922 D16 -1.10025 0.00002 0.00000 -0.10623 -0.10300 -1.20325 D17 -3.05709 0.00007 0.00000 -0.06968 -0.06724 -3.12433 D18 0.63220 0.00007 0.00000 -0.08227 -0.08149 0.55071 D19 1.65258 0.00003 0.00000 -0.05923 -0.05752 1.59506 D20 -0.30426 0.00007 0.00000 -0.02268 -0.02176 -0.32602 D21 -2.89816 0.00007 0.00000 -0.03527 -0.03601 -2.93417 D22 -0.04063 0.00006 0.00000 0.19140 0.19186 0.15123 D23 2.05087 0.00011 0.00000 0.20977 0.20974 2.26061 D24 -2.21708 0.00020 0.00000 0.20752 0.20781 -2.00927 D25 2.13215 -0.00001 0.00000 0.18877 0.18942 2.32158 D26 -2.05953 0.00004 0.00000 0.20714 0.20731 -1.85222 D27 -0.04430 0.00013 0.00000 0.20489 0.20538 0.16108 D28 -2.13758 0.00007 0.00000 0.19423 0.19479 -1.94279 D29 -0.04609 0.00012 0.00000 0.21260 0.21268 0.16659 D30 1.96915 0.00020 0.00000 0.21036 0.21075 2.17990 D31 1.13864 -0.00011 0.00000 -0.07706 -0.07791 1.06073 D32 -1.61211 -0.00013 0.00000 -0.14254 -0.14209 -1.75420 D33 -0.59548 -0.00040 0.00000 -0.09372 -0.09325 -0.68873 D34 2.93696 -0.00042 0.00000 -0.15921 -0.15743 2.77953 D35 3.08750 -0.00028 0.00000 -0.07171 -0.07347 3.01403 D36 0.33676 -0.00030 0.00000 -0.13719 -0.13765 0.19910 D37 -1.10038 -0.00010 0.00000 -0.10279 -0.09980 -1.20017 D38 0.64744 -0.00041 0.00000 -0.14167 -0.14092 0.50652 D39 -3.04957 -0.00025 0.00000 -0.07035 -0.06772 -3.11729 D40 1.65017 0.00000 0.00000 -0.03592 -0.03454 1.61563 D41 -2.88520 -0.00031 0.00000 -0.07480 -0.07567 -2.96086 D42 -0.29902 -0.00015 0.00000 -0.00349 -0.00247 -0.30149 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.392926 0.001800 NO RMS Displacement 0.126074 0.001200 NO Predicted change in Energy=-1.565983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743801 -0.007089 -0.584532 2 6 0 1.991688 0.328566 0.509605 3 6 0 0.770037 -0.252514 0.740288 4 6 0 -0.445653 0.553716 -0.839808 5 6 0 0.452772 1.209027 -1.649647 6 6 0 1.475911 0.533120 -2.256766 7 1 0 3.632648 0.555498 -0.795387 8 1 0 2.209572 1.261381 1.000814 9 1 0 0.533727 2.279132 -1.562491 10 1 0 1.325316 -0.500180 -2.495838 11 1 0 2.186607 1.051417 -2.869073 12 1 0 2.746695 -1.017709 -0.935012 13 1 0 0.189161 0.035903 1.595026 14 1 0 0.616973 -1.264826 0.416411 15 1 0 -0.790278 -0.423728 -1.119941 16 1 0 -1.160471 1.134351 -0.288272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369479 0.000000 3 C 2.389797 1.372334 0.000000 4 C 3.248428 2.795038 2.150491 0.000000 5 C 2.803965 2.793893 2.819316 1.375660 0.000000 6 C 2.166965 2.821467 3.177706 2.387594 1.368304 7 H 1.072853 2.108851 3.347496 4.078544 3.356854 8 H 2.099461 1.076524 2.105235 3.307401 3.180256 9 H 3.326805 3.197489 3.430432 2.111521 1.076697 10 H 2.430705 3.188033 3.292747 2.643759 2.097322 11 H 2.578765 3.460631 4.090769 3.360716 2.125564 12 H 1.069672 2.114098 2.701727 3.559428 3.275841 13 H 3.358349 2.124358 1.072930 2.568957 3.460291 14 H 2.665931 2.106519 1.073825 2.452419 3.227306 15 H 3.598606 3.310694 2.433998 1.073609 2.119351 16 H 4.078480 3.349926 2.590018 1.073450 2.112219 6 7 8 9 10 6 C 0.000000 7 H 2.605311 0.000000 8 H 3.417667 2.397864 0.000000 9 H 2.101972 3.628040 3.227198 0.000000 10 H 1.071234 3.054467 4.013923 3.036828 0.000000 11 H 1.071746 2.576266 3.875646 2.438534 1.813444 12 H 2.401458 1.810908 3.038120 4.019965 2.173553 13 H 4.091364 4.223939 2.436585 3.888537 4.279416 14 H 3.334106 3.725095 3.042962 4.059880 3.093159 15 H 2.709897 4.541640 4.041818 3.042087 2.524812 16 H 3.344691 4.854506 3.610411 2.409246 3.704616 11 12 13 14 15 11 H 0.000000 12 H 2.887139 0.000000 13 H 4.994921 3.748623 0.000000 14 H 4.315454 2.534389 1.806669 0.000000 15 H 3.754645 3.591266 2.922603 2.246816 0.000000 16 H 4.227333 4.507281 2.564158 3.067889 1.804529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146743 1.155306 -0.107259 2 6 0 1.393542 -0.087122 0.413257 3 6 0 1.008087 -1.226324 -0.247759 4 6 0 -1.136564 -1.155278 -0.106208 5 6 0 -1.394627 0.091610 0.414477 6 6 0 -1.014297 1.224749 -0.251558 7 1 0 1.352067 2.019774 0.494032 8 1 0 1.595582 -0.157671 1.468295 9 1 0 -1.614802 0.171314 1.465403 10 1 0 -0.959194 1.186314 -1.320683 11 1 0 -1.197599 2.193654 0.168278 12 1 0 1.205347 1.307475 -1.164429 13 1 0 1.196753 -2.189957 0.184670 14 1 0 0.992834 -1.213106 -1.321395 15 1 0 -1.245898 -1.317136 -1.161899 16 1 0 -1.342391 -2.018309 0.498032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6109978 3.7110637 2.3866268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3051891297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 0.001471 0.000313 0.034037 Ang= 3.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724520. 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) = -231.601190974 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.006735110 0.001370824 -0.003970135 2 6 0.005048515 0.005087889 0.003261859 3 6 -0.012659326 -0.001503663 0.001070216 4 6 -0.006687959 -0.003698407 0.010880772 5 6 0.001965999 0.006456067 -0.004493239 6 6 0.003439660 0.000471394 -0.004201481 7 1 0.001833971 -0.001428980 -0.001003758 8 1 -0.001371035 0.000451105 -0.000743449 9 1 0.001191990 -0.000752785 0.002001677 10 1 0.001194958 -0.002056218 -0.001935413 11 1 0.001053284 0.000276266 -0.000751223 12 1 0.000058644 -0.002446998 -0.001290029 13 1 -0.000619068 0.000404575 0.000479221 14 1 -0.001086697 -0.000549237 -0.000546289 15 1 0.001844033 -0.001566983 0.001331341 16 1 -0.001942080 -0.000514849 -0.000090069 ------------------------------------------------------------------- Cartesian Forces: Max 0.012659326 RMS 0.003561958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013204382 RMS 0.002690225 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12942 0.00342 0.01411 0.01715 0.02026 Eigenvalues --- 0.02399 0.04143 0.04299 0.05299 0.06161 Eigenvalues --- 0.06308 0.06440 0.06535 0.06629 0.07160 Eigenvalues --- 0.07809 0.07906 0.08267 0.08327 0.08693 Eigenvalues --- 0.09595 0.10006 0.15116 0.15128 0.15375 Eigenvalues --- 0.15931 0.19179 0.26823 0.36029 0.36031 Eigenvalues --- 0.36037 0.36050 0.36056 0.36058 0.36114 Eigenvalues --- 0.36289 0.36366 0.37539 0.39356 0.39735 Eigenvalues --- 0.41564 0.518291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.67563 -0.47815 -0.18054 -0.18016 0.16311 R13 D20 D17 A10 A16 1 0.16140 0.13122 0.10769 -0.10182 -0.09905 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 0.16311 -0.00606 -0.12942 2 R2 -0.57775 -0.47815 -0.00248 0.00342 3 R3 0.00408 -0.00331 -0.00014 0.01411 4 R4 0.00329 0.00448 0.00189 0.01715 5 R5 -0.06469 -0.18016 -0.00088 0.02026 6 R6 0.00000 0.01837 0.00029 0.02399 7 R7 0.57109 0.67563 -0.00029 0.04143 8 R8 -0.00424 -0.00734 -0.00139 0.04299 9 R9 -0.00353 -0.00389 -0.00003 0.05299 10 R10 -0.06542 -0.18054 0.00283 0.06161 11 R11 -0.00352 -0.00356 0.00095 0.06308 12 R12 -0.00426 -0.00696 -0.00033 0.06440 13 R13 0.06298 0.16140 -0.00089 0.06535 14 R14 -0.00001 0.01810 0.00119 0.06629 15 R15 0.00332 0.00302 -0.00023 0.07160 16 R16 0.00403 -0.00190 -0.00017 0.07809 17 A1 0.11024 0.09402 0.00044 0.07906 18 A2 -0.05071 -0.03979 -0.00033 0.08267 19 A3 -0.02636 -0.00948 -0.00046 0.08327 20 A4 0.05277 -0.02779 -0.00046 0.08693 21 A5 0.01461 0.04826 0.00017 0.09595 22 A6 -0.00927 -0.00564 -0.00147 0.10006 23 A7 -0.00930 -0.03914 -0.00020 0.15116 24 A8 -0.00594 0.02461 -0.00188 0.15128 25 A9 0.01449 0.02010 -0.00125 0.15375 26 A10 -0.10513 -0.10182 0.00059 0.15931 27 A11 0.05444 0.05144 0.00056 0.19179 28 A12 0.02666 0.02429 0.00378 0.26823 29 A13 -0.05496 -0.02263 -0.00009 0.36029 30 A14 -0.01914 -0.05448 0.00003 0.36031 31 A15 0.01154 0.01603 -0.00093 0.36037 32 A16 -0.10521 -0.09905 0.00008 0.36050 33 A17 -0.00308 -0.05379 -0.00001 0.36056 34 A18 -0.03668 -0.01003 0.00030 0.36058 35 A19 0.01784 0.02030 0.00084 0.36114 36 A20 0.03736 0.04489 0.00302 0.36289 37 A21 0.02493 0.02313 -0.00035 0.36366 38 A22 0.00837 -0.02683 -0.00089 0.37539 39 A23 0.00604 0.01616 -0.00034 0.39356 40 A24 -0.01508 0.01380 0.00274 0.39735 41 A25 0.11051 0.09799 -0.00061 0.41564 42 A26 0.01480 0.04063 0.02310 0.51829 43 A27 0.05183 -0.02234 0.000001000.00000 44 A28 -0.02222 -0.00035 0.000001000.00000 45 A29 -0.05208 -0.04773 0.000001000.00000 46 A30 -0.00911 -0.00536 0.000001000.00000 47 D1 0.05088 0.07560 0.000001000.00000 48 D2 0.05045 0.05294 0.000001000.00000 49 D3 0.16810 0.08703 0.000001000.00000 50 D4 0.16767 0.06437 0.000001000.00000 51 D5 -0.02473 -0.03559 0.000001000.00000 52 D6 -0.02516 -0.05825 0.000001000.00000 53 D7 0.00753 0.00508 0.000001000.00000 54 D8 0.01113 -0.01900 0.000001000.00000 55 D9 0.01212 -0.01950 0.000001000.00000 56 D10 -0.00421 0.02246 0.000001000.00000 57 D11 -0.00061 -0.00162 0.000001000.00000 58 D12 0.00038 -0.00212 0.000001000.00000 59 D13 -0.00230 0.01982 0.000001000.00000 60 D14 0.00130 -0.00426 0.000001000.00000 61 D15 0.00229 -0.00475 0.000001000.00000 62 D16 0.05796 0.03154 0.000001000.00000 63 D17 0.17521 0.10769 0.000001000.00000 64 D18 -0.01807 -0.08515 0.000001000.00000 65 D19 0.05451 0.05507 0.000001000.00000 66 D20 0.17177 0.13122 0.000001000.00000 67 D21 -0.02152 -0.06162 0.000001000.00000 68 D22 -0.00506 -0.01260 0.000001000.00000 69 D23 -0.00692 -0.02643 0.000001000.00000 70 D24 0.01313 -0.01701 0.000001000.00000 71 D25 -0.00692 -0.00361 0.000001000.00000 72 D26 -0.00877 -0.01744 0.000001000.00000 73 D27 0.01127 -0.00802 0.000001000.00000 74 D28 -0.00732 -0.00273 0.000001000.00000 75 D29 -0.00918 -0.01656 0.000001000.00000 76 D30 0.01086 -0.00714 0.000001000.00000 77 D31 -0.06263 -0.02228 0.000001000.00000 78 D32 -0.05745 -0.03590 0.000001000.00000 79 D33 -0.00047 0.09609 0.000001000.00000 80 D34 0.00471 0.08247 0.000001000.00000 81 D35 -0.16242 -0.08107 0.000001000.00000 82 D36 -0.15724 -0.09469 0.000001000.00000 83 D37 -0.04860 -0.07176 0.000001000.00000 84 D38 0.02494 0.03146 0.000001000.00000 85 D39 -0.16839 -0.09206 0.000001000.00000 86 D40 -0.04995 -0.05772 0.000001000.00000 87 D41 0.02358 0.04550 0.000001000.00000 88 D42 -0.16975 -0.07802 0.000001000.00000 RFO step: Lambda0=2.828975937D-04 Lambda=-2.64755814D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05438897 RMS(Int)= 0.00123522 Iteration 2 RMS(Cart)= 0.00152406 RMS(Int)= 0.00034756 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00034756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58794 0.01068 0.00000 0.02585 0.02566 2.61360 R2 4.09497 0.00151 0.00000 -0.03826 -0.03830 4.05667 R3 2.02740 0.00097 0.00000 0.00214 0.00214 2.02954 R4 2.02139 0.00273 0.00000 0.00796 0.00796 2.02935 R5 2.59334 0.01234 0.00000 0.01634 0.01655 2.60989 R6 2.03434 -0.00023 0.00000 0.00011 0.00011 2.03444 R7 4.06384 -0.00518 0.00000 -0.00731 -0.00731 4.05653 R8 2.02754 0.00083 0.00000 0.00168 0.00168 2.02922 R9 2.02924 0.00084 0.00000 0.00128 0.00128 2.03051 R10 2.59962 0.01320 0.00000 0.01385 0.01366 2.61328 R11 2.02883 0.00049 0.00000 0.00107 0.00107 2.02990 R12 2.02853 0.00097 0.00000 0.00129 0.00129 2.02981 R13 2.58572 0.00829 0.00000 0.02445 0.02466 2.61038 R14 2.03466 -0.00050 0.00000 -0.00040 -0.00040 2.03427 R15 2.02434 0.00225 0.00000 0.00579 0.00579 2.03012 R16 2.02531 0.00126 0.00000 0.00364 0.00364 2.02895 A1 1.80709 -0.00177 0.00000 0.00055 -0.00079 1.80630 A2 2.07545 0.00065 0.00000 0.00642 0.00675 2.08220 A3 2.08843 0.00054 0.00000 -0.00569 -0.00589 2.08255 A4 1.77456 0.00089 0.00000 -0.00556 -0.00511 1.76946 A5 1.55506 0.00032 0.00000 0.02640 0.02696 1.58202 A6 2.01396 -0.00092 0.00000 -0.01137 -0.01151 2.00244 A7 2.11696 0.00404 0.00000 0.00898 0.00847 2.12543 A8 2.05531 -0.00129 0.00000 -0.00483 -0.00484 2.05047 A9 2.06051 -0.00268 0.00000 -0.01093 -0.01071 2.04980 A10 1.79362 -0.00057 0.00000 0.00526 0.00455 1.79817 A11 2.09675 0.00054 0.00000 -0.00189 -0.00198 2.09477 A12 2.06617 0.00008 0.00000 0.00520 0.00542 2.07159 A13 1.75027 -0.00019 0.00000 0.00312 0.00374 1.75400 A14 1.62206 -0.00013 0.00000 -0.01895 -0.01904 1.60302 A15 2.00041 -0.00018 0.00000 0.00174 0.00167 2.00208 A16 1.81516 -0.00051 0.00000 -0.00610 -0.00740 1.80776 A17 1.60266 -0.00115 0.00000 -0.01483 -0.01434 1.58832 A18 1.77390 0.00039 0.00000 -0.00503 -0.00459 1.76931 A19 2.08257 0.00046 0.00000 -0.00194 -0.00219 2.08038 A20 2.07111 0.00039 0.00000 0.01117 0.01151 2.08262 A21 1.99628 -0.00018 0.00000 0.00423 0.00400 2.00028 A22 2.11091 0.00410 0.00000 0.01298 0.01217 2.12308 A23 2.06564 -0.00254 0.00000 -0.01389 -0.01390 2.05174 A24 2.06082 -0.00156 0.00000 -0.00951 -0.00934 2.05148 A25 1.79081 -0.00131 0.00000 0.00940 0.00861 1.79943 A26 1.58481 0.00047 0.00000 0.01255 0.01235 1.59716 A27 1.74513 0.00033 0.00000 0.00735 0.00802 1.75315 A28 2.06052 0.00041 0.00000 0.00990 0.00988 2.07041 A29 2.10651 0.00070 0.00000 -0.01034 -0.01045 2.09605 A30 2.01772 -0.00089 0.00000 -0.01301 -0.01317 2.00455 D1 1.05857 -0.00025 0.00000 0.03756 0.03749 1.09606 D2 -1.74072 0.00011 0.00000 0.06205 0.06223 -1.67849 D3 3.00923 -0.00006 0.00000 0.03413 0.03384 3.04307 D4 0.20993 0.00030 0.00000 0.05862 0.05858 0.26851 D5 -0.63099 0.00027 0.00000 0.00754 0.00770 -0.62329 D6 2.85290 0.00063 0.00000 0.03202 0.03244 2.88534 D7 0.15559 -0.00063 0.00000 -0.08137 -0.08121 0.07438 D8 -1.92178 -0.00100 0.00000 -0.09623 -0.09615 -2.01793 D9 2.33350 -0.00022 0.00000 -0.08625 -0.08616 2.24734 D10 -2.00667 -0.00101 0.00000 -0.08632 -0.08617 -2.09285 D11 2.19914 -0.00137 0.00000 -0.10118 -0.10111 2.09803 D12 0.17123 -0.00059 0.00000 -0.09121 -0.09112 0.08011 D13 2.25605 -0.00021 0.00000 -0.08008 -0.07995 2.17610 D14 0.17868 -0.00057 0.00000 -0.09494 -0.09489 0.08379 D15 -1.84922 0.00021 0.00000 -0.08496 -0.08490 -1.93413 D16 -1.20325 -0.00023 0.00000 0.03758 0.03823 -1.16502 D17 -3.12433 0.00016 0.00000 0.03087 0.03130 -3.09303 D18 0.55071 -0.00069 0.00000 0.01997 0.02015 0.57086 D19 1.59506 -0.00032 0.00000 0.01419 0.01461 1.60967 D20 -0.32602 0.00007 0.00000 0.00749 0.00768 -0.31835 D21 -2.93417 -0.00079 0.00000 -0.00341 -0.00347 -2.93764 D22 0.15123 -0.00041 0.00000 -0.07919 -0.07894 0.07229 D23 2.26061 -0.00038 0.00000 -0.08694 -0.08682 2.17379 D24 -2.00927 -0.00080 0.00000 -0.08686 -0.08667 -2.09594 D25 2.32158 -0.00011 0.00000 -0.07803 -0.07788 2.24370 D26 -1.85222 -0.00008 0.00000 -0.08579 -0.08576 -1.93798 D27 0.16108 -0.00050 0.00000 -0.08571 -0.08561 0.07547 D28 -1.94279 -0.00035 0.00000 -0.08008 -0.07992 -2.02271 D29 0.16659 -0.00032 0.00000 -0.08784 -0.08780 0.07880 D30 2.17990 -0.00074 0.00000 -0.08776 -0.08765 2.09225 D31 1.06073 0.00017 0.00000 0.03539 0.03542 1.09615 D32 -1.75420 0.00048 0.00000 0.07333 0.07353 -1.68067 D33 -0.68873 0.00171 0.00000 0.05765 0.05785 -0.63089 D34 2.77953 0.00202 0.00000 0.09559 0.09595 2.87548 D35 3.01403 0.00049 0.00000 0.03041 0.03017 3.04420 D36 0.19910 0.00080 0.00000 0.06835 0.06827 0.26738 D37 -1.20017 0.00030 0.00000 0.03446 0.03507 -1.16510 D38 0.50652 0.00023 0.00000 0.05746 0.05768 0.56420 D39 -3.11729 0.00050 0.00000 0.02327 0.02375 -3.09354 D40 1.61563 -0.00019 0.00000 -0.00419 -0.00386 1.61177 D41 -2.96086 -0.00026 0.00000 0.01881 0.01875 -2.94212 D42 -0.30149 0.00001 0.00000 -0.01538 -0.01518 -0.31667 Item Value Threshold Converged? Maximum Force 0.013204 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.166985 0.001800 NO RMS Displacement 0.054394 0.001200 NO Predicted change in Energy=-1.430182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.734468 -0.040407 -0.608377 2 6 0 1.996192 0.331569 0.500419 3 6 0 0.757204 -0.217378 0.766846 4 6 0 -0.454874 0.518772 -0.844659 5 6 0 0.444361 1.205500 -1.639747 6 6 0 1.501189 0.565614 -2.257643 7 1 0 3.650249 0.476090 -0.827506 8 1 0 2.227569 1.278991 0.956357 9 1 0 0.519574 2.270369 -1.501107 10 1 0 1.372687 -0.453336 -2.572822 11 1 0 2.209939 1.130143 -2.833624 12 1 0 2.702521 -1.060158 -0.943508 13 1 0 0.188533 0.124267 1.611224 14 1 0 0.573634 -1.237842 0.484873 15 1 0 -0.735921 -0.481982 -1.115501 16 1 0 -1.208820 1.065854 -0.309847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383057 0.000000 3 C 2.414981 1.381093 0.000000 4 C 3.246601 2.802144 2.146625 0.000000 5 C 2.803675 2.784285 2.813208 1.382890 0.000000 6 C 2.146699 2.811888 3.211561 2.413483 1.381353 7 H 1.073984 2.126070 3.375288 4.105382 3.386664 8 H 2.108590 1.076580 2.106421 3.319201 3.150394 9 H 3.323012 3.153641 3.374754 2.109162 1.076487 10 H 2.425696 3.232591 3.404096 2.696576 2.117582 11 H 2.568470 3.435004 4.109700 3.380974 2.132671 12 H 1.073884 2.126201 2.723939 3.531563 3.273720 13 H 3.381646 2.131781 1.073817 2.569235 3.435596 14 H 2.701528 2.118246 1.074501 2.431291 3.240469 15 H 3.534934 3.276813 2.417161 1.074175 2.124969 16 H 4.106392 3.386416 2.582868 1.074131 2.126298 6 7 8 9 10 6 C 0.000000 7 H 2.582976 0.000000 8 H 3.371399 2.418850 0.000000 9 H 2.107630 3.670736 3.152650 0.000000 10 H 1.074295 3.016165 4.023293 3.048761 0.000000 11 H 1.073672 2.554758 3.792944 2.435786 1.810087 12 H 2.411076 1.808785 3.050686 4.021018 2.188917 13 H 4.109256 4.249077 2.433085 3.794989 4.386579 14 H 3.410895 3.758386 3.048319 4.031697 3.256291 15 H 2.721508 4.498814 4.021926 3.049655 2.563363 16 H 3.374656 4.922027 3.668443 2.420186 3.754087 11 12 13 14 15 11 H 0.000000 12 H 2.934723 0.000000 13 H 4.985433 3.774871 0.000000 14 H 4.392865 2.569826 1.808952 0.000000 15 H 3.772132 3.490953 2.942309 2.201693 0.000000 16 H 4.249882 4.496671 2.555327 3.019228 1.807902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114665 1.180830 -0.143932 2 6 0 1.390713 -0.054417 0.413571 3 6 0 1.030845 -1.231723 -0.212419 4 6 0 -1.114075 -1.179918 -0.144366 5 6 0 -1.391443 0.054454 0.414004 6 6 0 -1.030332 1.231135 -0.213017 7 1 0 1.329577 2.070771 0.417549 8 1 0 1.571605 -0.091580 1.474194 9 1 0 -1.575725 0.091493 1.473953 10 1 0 -1.023384 1.260977 -1.286875 11 1 0 -1.218407 2.174753 0.263413 12 1 0 1.163848 1.299435 -1.210112 13 1 0 1.219064 -2.174185 0.266561 14 1 0 1.030594 -1.265800 -1.286379 15 1 0 -1.169575 -1.297079 -1.210689 16 1 0 -1.329839 -2.070951 0.415333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5303559 3.7432666 2.3741650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6095419331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001066 -0.000129 -0.008725 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724519. 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) = -231.602589386 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001135337 0.000870252 0.000445780 2 6 0.000618518 -0.000703216 -0.000679446 3 6 -0.000080184 0.000395594 -0.000663354 4 6 0.000600849 0.000130862 0.000471324 5 6 0.000100280 -0.000891029 -0.000435883 6 6 -0.000611343 0.000539781 0.001018587 7 1 0.000311734 -0.000487740 0.000074614 8 1 -0.000190941 -0.000041827 -0.000305053 9 1 0.000304076 -0.000239140 0.000274860 10 1 0.000089955 0.000146529 -0.000479335 11 1 -0.000170134 0.000300319 0.000048192 12 1 -0.000308476 -0.000108067 0.000360368 13 1 0.000261401 0.000315498 0.000007735 14 1 -0.000137367 0.000069799 0.000098100 15 1 0.000646209 -0.000103040 0.000074155 16 1 -0.000299239 -0.000194575 -0.000310644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135337 RMS 0.000448542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380170 RMS 0.000284050 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12709 0.00307 0.01413 0.01687 0.02033 Eigenvalues --- 0.02325 0.04127 0.04237 0.05296 0.06053 Eigenvalues --- 0.06306 0.06433 0.06510 0.06634 0.07140 Eigenvalues --- 0.07812 0.07900 0.08292 0.08316 0.08697 Eigenvalues --- 0.09571 0.10036 0.15002 0.15026 0.15365 Eigenvalues --- 0.15907 0.19258 0.26741 0.36029 0.36030 Eigenvalues --- 0.36036 0.36050 0.36056 0.36058 0.36111 Eigenvalues --- 0.36291 0.36367 0.37503 0.39352 0.39738 Eigenvalues --- 0.41597 0.521531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.67030 -0.48960 -0.18034 -0.17938 0.16364 R13 D20 D17 A10 A16 1 0.16134 0.13360 0.10817 -0.09995 -0.09889 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 0.16364 -0.00060 -0.12709 2 R2 -0.57721 -0.48960 -0.00123 0.00307 3 R3 0.00413 -0.00278 0.00006 0.01413 4 R4 0.00339 0.00467 -0.00005 0.01687 5 R5 -0.06437 -0.17938 -0.00021 0.02033 6 R6 0.00001 0.01747 0.00025 0.02325 7 R7 0.57354 0.67030 -0.00005 0.04127 8 R8 -0.00419 -0.00691 -0.00028 0.04237 9 R9 -0.00349 -0.00409 0.00000 0.05296 10 R10 -0.06456 -0.18034 0.00053 0.06053 11 R11 -0.00347 -0.00393 -0.00007 0.06306 12 R12 -0.00421 -0.00654 -0.00019 0.06433 13 R13 0.06359 0.16134 -0.00010 0.06510 14 R14 -0.00001 0.01726 0.00024 0.06634 15 R15 0.00340 0.00323 -0.00002 0.07140 16 R16 0.00410 -0.00142 0.00002 0.07812 17 A1 0.10842 0.09636 0.00012 0.07900 18 A2 -0.05225 -0.04351 -0.00002 0.08292 19 A3 -0.02774 -0.01087 0.00046 0.08316 20 A4 0.05390 -0.02326 0.00000 0.08697 21 A5 0.01563 0.04898 -0.00016 0.09571 22 A6 -0.01068 -0.00707 -0.00036 0.10036 23 A7 -0.00446 -0.03410 -0.00018 0.15002 24 A8 -0.00776 0.02276 -0.00003 0.15026 25 A9 0.01178 0.01792 -0.00053 0.15365 26 A10 -0.10579 -0.09995 0.00000 0.15907 27 A11 0.05308 0.04889 0.00005 0.19258 28 A12 0.02656 0.02311 0.00005 0.26741 29 A13 -0.05468 -0.02119 -0.00002 0.36029 30 A14 -0.01792 -0.05077 0.00002 0.36030 31 A15 0.01072 0.01441 -0.00010 0.36036 32 A16 -0.10627 -0.09889 0.00002 0.36050 33 A17 -0.00127 -0.05118 0.00000 0.36056 34 A18 -0.03701 -0.00612 0.00001 0.36058 35 A19 0.01444 0.01644 0.00009 0.36111 36 A20 0.03782 0.04314 -0.00004 0.36291 37 A21 0.02380 0.02092 0.00002 0.36367 38 A22 0.00409 -0.02913 -0.00029 0.37503 39 A23 0.00768 0.01741 0.00008 0.39352 40 A24 -0.01218 0.01575 0.00038 0.39738 41 A25 0.10881 0.09858 -0.00008 0.41597 42 A26 0.01555 0.04218 -0.00192 0.52153 43 A27 0.05334 -0.01833 0.000001000.00000 44 A28 -0.02592 -0.00530 0.000001000.00000 45 A29 -0.05267 -0.04781 0.000001000.00000 46 A30 -0.01055 -0.00738 0.000001000.00000 47 D1 0.05206 0.06992 0.000001000.00000 48 D2 0.05100 0.04546 0.000001000.00000 49 D3 0.16969 0.08741 0.000001000.00000 50 D4 0.16862 0.06296 0.000001000.00000 51 D5 -0.02298 -0.04312 0.000001000.00000 52 D6 -0.02405 -0.06758 0.000001000.00000 53 D7 0.00335 0.00203 0.000001000.00000 54 D8 0.00804 -0.02060 0.000001000.00000 55 D9 0.00919 -0.02005 0.000001000.00000 56 D10 -0.00592 0.02092 0.000001000.00000 57 D11 -0.00123 -0.00171 0.000001000.00000 58 D12 -0.00008 -0.00116 0.000001000.00000 59 D13 -0.00435 0.01951 0.000001000.00000 60 D14 0.00033 -0.00312 0.000001000.00000 61 D15 0.00148 -0.00257 0.000001000.00000 62 D16 0.05584 0.03415 0.000001000.00000 63 D17 0.17370 0.10817 0.000001000.00000 64 D18 -0.01953 -0.07783 0.000001000.00000 65 D19 0.05300 0.05957 0.000001000.00000 66 D20 0.17086 0.13360 0.000001000.00000 67 D21 -0.02237 -0.05241 0.000001000.00000 68 D22 -0.00286 -0.00861 0.000001000.00000 69 D23 -0.00541 -0.02237 0.000001000.00000 70 D24 0.01448 -0.01341 0.000001000.00000 71 D25 -0.00751 -0.00197 0.000001000.00000 72 D26 -0.01006 -0.01573 0.000001000.00000 73 D27 0.00983 -0.00677 0.000001000.00000 74 D28 -0.00728 -0.00104 0.000001000.00000 75 D29 -0.00983 -0.01480 0.000001000.00000 76 D30 0.01005 -0.00585 0.000001000.00000 77 D31 -0.05765 -0.02569 0.000001000.00000 78 D32 -0.05386 -0.04180 0.000001000.00000 79 D33 0.00323 0.08959 0.000001000.00000 80 D34 0.00701 0.07348 0.000001000.00000 81 D35 -0.15983 -0.08171 0.000001000.00000 82 D36 -0.15605 -0.09782 0.000001000.00000 83 D37 -0.05100 -0.06916 0.000001000.00000 84 D38 0.02324 0.03723 0.000001000.00000 85 D39 -0.16974 -0.09366 0.000001000.00000 86 D40 -0.05082 -0.05272 0.000001000.00000 87 D41 0.02341 0.05366 0.000001000.00000 88 D42 -0.16957 -0.07722 0.000001000.00000 RFO step: Lambda0=2.792422827D-06 Lambda=-4.55551054D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04411618 RMS(Int)= 0.00079481 Iteration 2 RMS(Cart)= 0.00101663 RMS(Int)= 0.00023194 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 -0.00138 0.00000 -0.00570 -0.00575 2.60785 R2 4.05667 -0.00018 0.00000 -0.03268 -0.03268 4.02399 R3 2.02954 0.00002 0.00000 0.00033 0.00033 2.02987 R4 2.02935 0.00000 0.00000 0.00071 0.00071 2.03006 R5 2.60989 -0.00063 0.00000 -0.00149 -0.00144 2.60845 R6 2.03444 -0.00021 0.00000 -0.00127 -0.00127 2.03317 R7 4.05653 -0.00080 0.00000 -0.03202 -0.03202 4.02452 R8 2.02922 -0.00003 0.00000 0.00034 0.00034 2.02956 R9 2.03051 -0.00007 0.00000 -0.00074 -0.00074 2.02977 R10 2.61328 -0.00059 0.00000 -0.00479 -0.00484 2.60844 R11 2.02990 -0.00009 0.00000 -0.00027 -0.00027 2.02963 R12 2.02981 -0.00004 0.00000 -0.00032 -0.00032 2.02950 R13 2.61038 -0.00133 0.00000 -0.00197 -0.00193 2.60845 R14 2.03427 -0.00018 0.00000 -0.00099 -0.00099 2.03327 R15 2.03012 -0.00001 0.00000 -0.00003 -0.00003 2.03010 R16 2.02895 0.00002 0.00000 0.00089 0.00089 2.02983 A1 1.80630 -0.00005 0.00000 0.00073 -0.00014 1.80617 A2 2.08220 -0.00004 0.00000 0.00416 0.00432 2.08652 A3 2.08255 -0.00011 0.00000 -0.01008 -0.01013 2.07241 A4 1.76946 0.00017 0.00000 -0.00351 -0.00313 1.76632 A5 1.58202 0.00017 0.00000 0.01901 0.01931 1.60133 A6 2.00244 0.00000 0.00000 -0.00233 -0.00244 2.00001 A7 2.12543 0.00006 0.00000 -0.00273 -0.00318 2.12225 A8 2.05047 -0.00009 0.00000 -0.00226 -0.00216 2.04830 A9 2.04980 0.00001 0.00000 -0.00005 0.00011 2.04991 A10 1.79817 0.00009 0.00000 0.00865 0.00798 1.80615 A11 2.09477 -0.00007 0.00000 -0.00647 -0.00649 2.08827 A12 2.07159 -0.00004 0.00000 0.00027 0.00036 2.07195 A13 1.75400 0.00004 0.00000 0.01118 0.01162 1.76562 A14 1.60302 -0.00007 0.00000 -0.00789 -0.00781 1.59521 A15 2.00208 0.00008 0.00000 0.00007 0.00003 2.00211 A16 1.80776 -0.00006 0.00000 -0.00108 -0.00190 1.80586 A17 1.58832 -0.00014 0.00000 0.00368 0.00390 1.59222 A18 1.76931 0.00015 0.00000 -0.00106 -0.00069 1.76862 A19 2.08038 0.00001 0.00000 -0.00766 -0.00765 2.07273 A20 2.08262 -0.00005 0.00000 0.00508 0.00526 2.08788 A21 2.00028 0.00007 0.00000 0.00159 0.00153 2.00182 A22 2.12308 0.00012 0.00000 0.00073 0.00027 2.12335 A23 2.05174 -0.00009 0.00000 -0.00299 -0.00287 2.04887 A24 2.05148 -0.00006 0.00000 -0.00293 -0.00278 2.04870 A25 1.79943 -0.00004 0.00000 0.00743 0.00669 1.80611 A26 1.59716 0.00018 0.00000 0.00572 0.00582 1.60298 A27 1.75315 0.00014 0.00000 0.00980 0.01026 1.76341 A28 2.07041 -0.00010 0.00000 0.00200 0.00201 2.07242 A29 2.09605 -0.00001 0.00000 -0.00871 -0.00872 2.08734 A30 2.00455 -0.00003 0.00000 -0.00453 -0.00468 1.99987 D1 1.09606 0.00008 0.00000 0.02953 0.02935 1.12541 D2 -1.67849 0.00014 0.00000 0.04500 0.04499 -1.63350 D3 3.04307 0.00024 0.00000 0.02767 0.02743 3.07050 D4 0.26851 0.00030 0.00000 0.04314 0.04307 0.31158 D5 -0.62329 -0.00006 0.00000 0.00972 0.00979 -0.61350 D6 2.88534 0.00000 0.00000 0.02519 0.02543 2.91077 D7 0.07438 -0.00025 0.00000 -0.07025 -0.07021 0.00417 D8 -2.01793 -0.00019 0.00000 -0.07517 -0.07513 -2.09306 D9 2.24734 -0.00021 0.00000 -0.07293 -0.07290 2.17443 D10 -2.09285 -0.00026 0.00000 -0.07364 -0.07360 -2.16645 D11 2.09803 -0.00020 0.00000 -0.07856 -0.07852 2.01951 D12 0.08011 -0.00022 0.00000 -0.07632 -0.07629 0.00382 D13 2.17610 -0.00032 0.00000 -0.07520 -0.07519 2.10091 D14 0.08379 -0.00026 0.00000 -0.08013 -0.08011 0.00369 D15 -1.93413 -0.00028 0.00000 -0.07789 -0.07788 -2.01201 D16 -1.16502 0.00009 0.00000 0.03427 0.03462 -1.13040 D17 -3.09303 0.00002 0.00000 0.01727 0.01759 -3.07544 D18 0.57086 0.00005 0.00000 0.03013 0.03021 0.60107 D19 1.60967 0.00001 0.00000 0.01837 0.01851 1.62818 D20 -0.31835 -0.00007 0.00000 0.00137 0.00148 -0.31686 D21 -2.93764 -0.00003 0.00000 0.01423 0.01410 -2.92354 D22 0.07229 -0.00019 0.00000 -0.06654 -0.06651 0.00578 D23 2.17379 -0.00023 0.00000 -0.07362 -0.07365 2.10014 D24 -2.09594 -0.00017 0.00000 -0.07126 -0.07126 -2.16720 D25 2.24370 -0.00022 0.00000 -0.06576 -0.06567 2.17803 D26 -1.93798 -0.00026 0.00000 -0.07284 -0.07281 -2.01080 D27 0.07547 -0.00020 0.00000 -0.07048 -0.07042 0.00505 D28 -2.02271 -0.00014 0.00000 -0.06604 -0.06597 -2.08868 D29 0.07880 -0.00018 0.00000 -0.07312 -0.07312 0.00568 D30 2.09225 -0.00013 0.00000 -0.07076 -0.07072 2.02152 D31 1.09615 0.00011 0.00000 0.02803 0.02782 1.12397 D32 -1.68067 0.00019 0.00000 0.04468 0.04465 -1.63602 D33 -0.63089 0.00031 0.00000 0.02684 0.02685 -0.60404 D34 2.87548 0.00039 0.00000 0.04348 0.04368 2.91916 D35 3.04420 0.00022 0.00000 0.02841 0.02817 3.07237 D36 0.26738 0.00030 0.00000 0.04505 0.04500 0.31238 D37 -1.16510 0.00012 0.00000 0.03571 0.03601 -1.12909 D38 0.56420 0.00028 0.00000 0.04752 0.04755 0.61175 D39 -3.09354 -0.00003 0.00000 0.02230 0.02263 -3.07091 D40 1.61177 0.00003 0.00000 0.01906 0.01916 1.63093 D41 -2.94212 0.00019 0.00000 0.03086 0.03071 -2.91141 D42 -0.31667 -0.00011 0.00000 0.00565 0.00578 -0.31089 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.134689 0.001800 NO RMS Displacement 0.044093 0.001200 NO Predicted change in Energy=-2.530293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714709 -0.067608 -0.619616 2 6 0 2.000783 0.334370 0.490863 3 6 0 0.753845 -0.184556 0.775773 4 6 0 -0.446720 0.486613 -0.850180 5 6 0 0.439361 1.201896 -1.630269 6 6 0 1.513775 0.594712 -2.248557 7 1 0 3.652448 0.404816 -0.846070 8 1 0 2.251138 1.288252 0.920986 9 1 0 0.498233 2.263583 -1.465810 10 1 0 1.398914 -0.407947 -2.616743 11 1 0 2.219411 1.193069 -2.794292 12 1 0 2.641090 -1.090808 -0.938491 13 1 0 0.199475 0.194491 1.613902 14 1 0 0.554655 -1.211774 0.533169 15 1 0 -0.678544 -0.524986 -1.126717 16 1 0 -1.234067 1.001941 -0.332570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380015 0.000000 3 C 2.409518 1.380331 0.000000 4 C 3.217912 2.794968 2.129682 0.000000 5 C 2.794686 2.773057 2.794671 1.380328 0.000000 6 C 2.129403 2.794526 3.214238 2.410536 1.380333 7 H 1.074159 2.126111 3.373371 4.099986 3.402092 8 H 2.103976 1.075907 2.105265 3.325371 3.130319 9 H 3.326149 3.131788 3.329177 2.104652 1.075961 10 H 2.415712 3.251231 3.460518 2.706907 2.117893 11 H 2.561999 3.402559 4.097694 3.374449 2.126878 12 H 1.074261 2.117587 2.705861 3.468519 3.253100 13 H 3.373975 2.127321 1.073994 2.564099 3.405445 14 H 2.702567 2.117461 1.074109 2.408511 3.243387 15 H 3.461288 3.245590 2.405639 1.074034 2.117876 16 H 4.101118 3.404108 2.566708 1.073964 2.127055 6 7 8 9 10 6 C 0.000000 7 H 2.564556 0.000000 8 H 3.327267 2.422110 0.000000 9 H 2.104555 3.713242 3.117811 0.000000 10 H 1.074281 2.978974 4.014836 3.045152 0.000000 11 H 1.074141 2.543719 3.716633 2.423494 1.807759 12 H 2.414144 1.807837 3.044609 4.015201 2.196778 13 H 4.099531 4.244846 2.426060 3.722234 4.438462 14 H 3.452725 3.756592 3.046078 4.009640 3.358699 15 H 2.705275 4.438556 4.007987 3.045638 2.559239 16 H 3.374534 4.949572 3.714839 2.424219 3.760029 11 12 13 14 15 11 H 0.000000 12 H 2.972861 0.000000 13 H 4.950705 3.758748 0.000000 14 H 4.430201 2.556096 1.808789 0.000000 15 H 3.759077 3.372766 2.966405 2.178917 0.000000 16 H 4.245365 4.445624 2.548680 2.974822 1.808531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072713 1.198738 -0.175842 2 6 0 1.386375 -0.008992 0.413603 3 6 0 1.056901 -1.210724 -0.180199 4 6 0 -1.072747 -1.199586 -0.175510 5 6 0 -1.386623 0.009008 0.412783 6 6 0 -1.056651 1.210892 -0.180441 7 1 0 1.285504 2.113624 0.345237 8 1 0 1.557608 -0.011091 1.475795 9 1 0 -1.560114 0.012426 1.474659 10 1 0 -1.088489 1.284122 -1.251750 11 1 0 -1.258143 2.130632 0.336529 12 1 0 1.108266 1.275534 -1.246765 13 1 0 1.261140 -2.131138 0.334183 14 1 0 1.080396 -1.280405 -1.251787 15 1 0 -1.098509 -1.275092 -1.246577 16 1 0 -1.287467 -2.114625 0.344103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5443785 3.7835835 2.3921261 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2272808169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.000082 -0.000061 -0.012999 Ang= -1.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=4724547. 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) = -231.602764994 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001586834 -0.000912411 -0.001073366 2 6 -0.000221336 0.001023715 0.001071692 3 6 -0.000276610 -0.000607359 0.001181697 4 6 -0.001104084 -0.000432809 -0.000334090 5 6 -0.000476923 0.001363076 0.000229958 6 6 0.001014285 -0.000446756 -0.001415031 7 1 -0.000110067 -0.000017465 -0.000116393 8 1 0.000144965 0.000206243 0.000520781 9 1 -0.000149865 0.000431185 -0.000119642 10 1 0.000222059 -0.000222174 0.000163398 11 1 -0.000079386 -0.000025116 0.000032228 12 1 -0.000078870 -0.000041955 -0.000305281 13 1 -0.000105964 0.000013860 -0.000102653 14 1 -0.000026019 -0.000221905 0.000338498 15 1 -0.000404473 -0.000050269 -0.000229519 16 1 0.000065453 -0.000059860 0.000157724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586834 RMS 0.000590424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350728 RMS 0.000420605 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12712 0.00338 0.01393 0.01741 0.01824 Eigenvalues --- 0.02123 0.04143 0.04917 0.05318 0.05797 Eigenvalues --- 0.06291 0.06477 0.06609 0.06663 0.07245 Eigenvalues --- 0.07765 0.07887 0.08287 0.08371 0.08707 Eigenvalues --- 0.09489 0.10111 0.14303 0.14943 0.14962 Eigenvalues --- 0.15943 0.19268 0.25340 0.36029 0.36031 Eigenvalues --- 0.36035 0.36050 0.36056 0.36058 0.36118 Eigenvalues --- 0.36311 0.36367 0.37277 0.39328 0.39698 Eigenvalues --- 0.41587 0.528011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.67949 -0.47793 -0.17849 -0.17692 0.16827 R13 D20 D17 A25 A16 1 0.16422 0.13828 0.10568 0.09918 -0.09875 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06393 0.16827 0.00083 -0.12712 2 R2 -0.57730 -0.47793 0.00004 0.00338 3 R3 0.00413 -0.00268 0.00003 0.01393 4 R4 0.00339 0.00537 0.00018 0.01741 5 R5 -0.06469 -0.17692 0.00037 0.01824 6 R6 0.00000 0.01740 -0.00012 0.02123 7 R7 0.57338 0.67949 -0.00002 0.04143 8 R8 -0.00418 -0.00685 -0.00020 0.04917 9 R9 -0.00349 -0.00455 -0.00004 0.05318 10 R10 -0.06422 -0.17849 0.00047 0.05797 11 R11 -0.00347 -0.00416 -0.00002 0.06291 12 R12 -0.00422 -0.00662 0.00002 0.06477 13 R13 0.06400 0.16422 0.00017 0.06609 14 R14 -0.00002 0.01739 -0.00016 0.06663 15 R15 0.00340 0.00372 0.00021 0.07245 16 R16 0.00410 -0.00131 -0.00014 0.07765 17 A1 0.10874 0.09741 -0.00009 0.07887 18 A2 -0.05380 -0.04507 -0.00007 0.08287 19 A3 -0.02841 -0.01237 -0.00051 0.08371 20 A4 0.05402 -0.01617 -0.00005 0.08707 21 A5 0.01595 0.04762 0.00008 0.09489 22 A6 -0.01189 -0.00961 0.00051 0.10111 23 A7 -0.00062 -0.02558 0.00145 0.14303 24 A8 -0.00957 0.02047 0.00025 0.14943 25 A9 0.00973 0.01460 0.00031 0.14962 26 A10 -0.10579 -0.09774 0.00006 0.15943 27 A11 0.05357 0.04719 0.00017 0.19268 28 A12 0.02801 0.02352 0.00004 0.25340 29 A13 -0.05444 -0.01468 0.00002 0.36029 30 A14 -0.01867 -0.05109 -0.00003 0.36031 31 A15 0.01124 0.01344 0.00011 0.36035 32 A16 -0.10662 -0.09875 -0.00004 0.36050 33 A17 -0.00127 -0.05217 0.00000 0.36056 34 A18 -0.03695 0.00244 -0.00002 0.36058 35 A19 0.01339 0.01468 -0.00027 0.36118 36 A20 0.03909 0.04253 0.00016 0.36311 37 A21 0.02395 0.01937 -0.00003 0.36367 38 A22 0.00020 -0.02622 0.00053 0.37277 39 A23 0.00943 0.01726 0.00014 0.39328 40 A24 -0.01011 0.01560 -0.00030 0.39698 41 A25 0.10890 0.09918 -0.00023 0.41587 42 A26 0.01599 0.04044 0.00330 0.52801 43 A27 0.05361 -0.01086 0.000001000.00000 44 A28 -0.02854 -0.00802 0.000001000.00000 45 A29 -0.05340 -0.04852 0.000001000.00000 46 A30 -0.01182 -0.01034 0.000001000.00000 47 D1 0.05146 0.06596 0.000001000.00000 48 D2 0.05075 0.03460 0.000001000.00000 49 D3 0.16940 0.09266 0.000001000.00000 50 D4 0.16869 0.06130 0.000001000.00000 51 D5 -0.02287 -0.04465 0.000001000.00000 52 D6 -0.02358 -0.07601 0.000001000.00000 53 D7 0.00023 -0.00631 0.000001000.00000 54 D8 0.00604 -0.02743 0.000001000.00000 55 D9 0.00758 -0.02477 0.000001000.00000 56 D10 -0.00727 0.01103 0.000001000.00000 57 D11 -0.00145 -0.01009 0.000001000.00000 58 D12 0.00009 -0.00744 0.000001000.00000 59 D13 -0.00572 0.01183 0.000001000.00000 60 D14 0.00010 -0.00929 0.000001000.00000 61 D15 0.00164 -0.00663 0.000001000.00000 62 D16 0.05697 0.04110 0.000001000.00000 63 D17 0.17375 0.10568 0.000001000.00000 64 D18 -0.01873 -0.06980 0.000001000.00000 65 D19 0.05365 0.07370 0.000001000.00000 66 D20 0.17043 0.13828 0.000001000.00000 67 D21 -0.02205 -0.03720 0.000001000.00000 68 D22 -0.00023 -0.00971 0.000001000.00000 69 D23 -0.00404 -0.02559 0.000001000.00000 70 D24 0.01584 -0.01752 0.000001000.00000 71 D25 -0.00698 -0.00331 0.000001000.00000 72 D26 -0.01079 -0.01919 0.000001000.00000 73 D27 0.00909 -0.01112 0.000001000.00000 74 D28 -0.00635 -0.00306 0.000001000.00000 75 D29 -0.01016 -0.01894 0.000001000.00000 76 D30 0.00973 -0.01087 0.000001000.00000 77 D31 -0.05677 -0.02918 0.000001000.00000 78 D32 -0.05324 -0.05248 0.000001000.00000 79 D33 0.00362 0.08654 0.000001000.00000 80 D34 0.00715 0.06324 0.000001000.00000 81 D35 -0.15935 -0.07538 0.000001000.00000 82 D36 -0.15582 -0.09868 0.000001000.00000 83 D37 -0.05176 -0.06210 0.000001000.00000 84 D38 0.02271 0.04256 0.000001000.00000 85 D39 -0.16953 -0.09507 0.000001000.00000 86 D40 -0.05123 -0.03845 0.000001000.00000 87 D41 0.02324 0.06621 0.000001000.00000 88 D42 -0.16899 -0.07142 0.000001000.00000 RFO step: Lambda0=5.355210054D-06 Lambda=-6.07818624D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338480 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60785 0.00235 0.00000 0.00341 0.00341 2.61126 R2 4.02399 0.00056 0.00000 0.01639 0.01639 4.04038 R3 2.02987 -0.00008 0.00000 -0.00028 -0.00028 2.02959 R4 2.03006 0.00014 0.00000 0.00032 0.00032 2.03038 R5 2.60845 0.00121 0.00000 0.00404 0.00404 2.61249 R6 2.03317 0.00042 0.00000 0.00149 0.00149 2.03466 R7 4.02452 0.00129 0.00000 0.00690 0.00690 4.03142 R8 2.02956 -0.00002 0.00000 -0.00010 -0.00010 2.02946 R9 2.02977 0.00014 0.00000 0.00055 0.00055 2.03032 R10 2.60844 0.00134 0.00000 0.00445 0.00445 2.61289 R11 2.02963 0.00019 0.00000 0.00067 0.00067 2.03030 R12 2.02950 0.00000 0.00000 -0.00003 -0.00003 2.02947 R13 2.60845 0.00187 0.00000 0.00220 0.00220 2.61065 R14 2.03327 0.00040 0.00000 0.00142 0.00142 2.03469 R15 2.03010 0.00013 0.00000 0.00036 0.00036 2.03046 R16 2.02983 -0.00008 0.00000 -0.00034 -0.00034 2.02950 A1 1.80617 0.00006 0.00000 -0.00102 -0.00102 1.80515 A2 2.08652 0.00003 0.00000 -0.00011 -0.00012 2.08640 A3 2.07241 0.00011 0.00000 0.00319 0.00318 2.07559 A4 1.76632 -0.00011 0.00000 -0.00325 -0.00325 1.76307 A5 1.60133 -0.00018 0.00000 -0.00302 -0.00302 1.59832 A6 2.00001 -0.00003 0.00000 0.00077 0.00076 2.00076 A7 2.12225 -0.00007 0.00000 -0.00147 -0.00148 2.12077 A8 2.04830 0.00015 0.00000 0.00207 0.00206 2.05036 A9 2.04991 -0.00006 0.00000 0.00113 0.00113 2.05104 A10 1.80615 -0.00009 0.00000 -0.00001 -0.00002 1.80614 A11 2.08827 0.00005 0.00000 0.00008 0.00008 2.08835 A12 2.07195 0.00003 0.00000 0.00038 0.00038 2.07233 A13 1.76562 0.00003 0.00000 -0.00015 -0.00015 1.76547 A14 1.59521 0.00011 0.00000 0.00125 0.00125 1.59646 A15 2.00211 -0.00010 0.00000 -0.00102 -0.00102 2.00109 A16 1.80586 0.00009 0.00000 0.00112 0.00112 1.80698 A17 1.59222 0.00018 0.00000 0.00188 0.00188 1.59410 A18 1.76862 -0.00014 0.00000 -0.00089 -0.00089 1.76773 A19 2.07273 0.00002 0.00000 0.00106 0.00106 2.07379 A20 2.08788 -0.00001 0.00000 -0.00114 -0.00114 2.08674 A21 2.00182 -0.00008 0.00000 -0.00095 -0.00095 2.00087 A22 2.12335 -0.00012 0.00000 -0.00203 -0.00204 2.12132 A23 2.04887 0.00008 0.00000 0.00229 0.00228 2.05115 A24 2.04870 0.00005 0.00000 0.00181 0.00180 2.05051 A25 1.80611 0.00007 0.00000 -0.00135 -0.00135 1.80477 A26 1.60298 -0.00026 0.00000 -0.00298 -0.00297 1.60001 A27 1.76341 0.00004 0.00000 -0.00248 -0.00249 1.76093 A28 2.07242 0.00013 0.00000 0.00246 0.00245 2.07487 A29 2.08734 -0.00006 0.00000 0.00002 0.00001 2.08735 A30 1.99987 0.00001 0.00000 0.00110 0.00109 2.00096 D1 1.12541 0.00003 0.00000 0.00053 0.00053 1.12594 D2 -1.63350 -0.00001 0.00000 -0.00478 -0.00479 -1.63829 D3 3.07050 -0.00005 0.00000 -0.00429 -0.00429 3.06621 D4 0.31158 -0.00009 0.00000 -0.00961 -0.00961 0.30197 D5 -0.61350 0.00018 0.00000 0.00366 0.00367 -0.60983 D6 2.91077 0.00013 0.00000 -0.00166 -0.00165 2.90912 D7 0.00417 0.00001 0.00000 0.00179 0.00179 0.00596 D8 -2.09306 -0.00006 0.00000 0.00035 0.00035 -2.09271 D9 2.17443 -0.00001 0.00000 0.00022 0.00022 2.17466 D10 -2.16645 0.00000 0.00000 0.00371 0.00371 -2.16273 D11 2.01951 -0.00007 0.00000 0.00226 0.00227 2.02178 D12 0.00382 -0.00002 0.00000 0.00214 0.00214 0.00596 D13 2.10091 0.00009 0.00000 0.00405 0.00405 2.10496 D14 0.00369 0.00001 0.00000 0.00260 0.00260 0.00628 D15 -2.01201 0.00006 0.00000 0.00248 0.00248 -2.00953 D16 -1.13040 0.00010 0.00000 -0.00245 -0.00245 -1.13285 D17 -3.07544 0.00010 0.00000 -0.00229 -0.00229 -3.07773 D18 0.60107 0.00019 0.00000 -0.00085 -0.00085 0.60022 D19 1.62818 0.00019 0.00000 0.00307 0.00307 1.63124 D20 -0.31686 0.00019 0.00000 0.00323 0.00323 -0.31364 D21 -2.92354 0.00028 0.00000 0.00467 0.00467 -2.91887 D22 0.00578 -0.00005 0.00000 0.00118 0.00118 0.00696 D23 2.10014 0.00004 0.00000 0.00301 0.00302 2.10316 D24 -2.16720 -0.00001 0.00000 0.00237 0.00237 -2.16483 D25 2.17803 -0.00002 0.00000 0.00120 0.00120 2.17923 D26 -2.01080 0.00007 0.00000 0.00303 0.00303 -2.00776 D27 0.00505 0.00001 0.00000 0.00239 0.00239 0.00744 D28 -2.08868 -0.00010 0.00000 0.00043 0.00043 -2.08826 D29 0.00568 -0.00001 0.00000 0.00226 0.00226 0.00794 D30 2.02152 -0.00006 0.00000 0.00162 0.00162 2.02314 D31 1.12397 0.00004 0.00000 0.00169 0.00169 1.12566 D32 -1.63602 -0.00002 0.00000 -0.00482 -0.00482 -1.64083 D33 -0.60404 -0.00024 0.00000 -0.00156 -0.00156 -0.60560 D34 2.91916 -0.00029 0.00000 -0.00807 -0.00807 2.91109 D35 3.07237 -0.00008 0.00000 0.00082 0.00082 3.07318 D36 0.31238 -0.00014 0.00000 -0.00569 -0.00569 0.30669 D37 -1.12909 0.00004 0.00000 -0.00185 -0.00185 -1.13095 D38 0.61175 -0.00019 0.00000 -0.00537 -0.00537 0.60638 D39 -3.07091 -0.00003 0.00000 0.00218 0.00218 -3.06873 D40 1.63093 0.00009 0.00000 0.00475 0.00475 1.63568 D41 -2.91141 -0.00013 0.00000 0.00123 0.00123 -2.91018 D42 -0.31089 0.00003 0.00000 0.00878 0.00878 -0.30210 Item Value Threshold Converged? Maximum Force 0.002351 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.012757 0.001800 NO RMS Displacement 0.003383 0.001200 NO Predicted change in Energy=-2.774921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718072 -0.068999 -0.616950 2 6 0 2.002472 0.334819 0.494030 3 6 0 0.753819 -0.186254 0.777870 4 6 0 -0.448245 0.487363 -0.850751 5 6 0 0.438536 1.204587 -1.632428 6 6 0 1.511818 0.594792 -2.252709 7 1 0 3.653635 0.406270 -0.845738 8 1 0 2.254189 1.287609 0.927737 9 1 0 0.495512 2.267803 -1.472323 10 1 0 1.398378 -0.409440 -2.617593 11 1 0 2.219117 1.191943 -2.797262 12 1 0 2.644558 -1.091395 -0.938982 13 1 0 0.198516 0.191263 1.616007 14 1 0 0.555626 -1.213954 0.535195 15 1 0 -0.682917 -0.523626 -1.128496 16 1 0 -1.234582 1.003286 -0.332230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381820 0.000000 3 C 2.411962 1.382468 0.000000 4 C 3.223315 2.799592 2.133336 0.000000 5 C 2.801696 2.779247 2.800603 1.382682 0.000000 6 C 2.138077 2.802303 3.220094 2.412234 1.381497 7 H 1.074013 2.127539 3.375815 4.102685 3.404858 8 H 2.107517 1.076695 2.108517 3.332650 3.139734 9 H 3.336477 3.142276 3.339534 2.108789 1.076712 10 H 2.420757 3.255925 3.463299 2.708506 2.120597 11 H 2.567624 3.407961 4.102206 3.376412 2.127784 12 H 1.074431 2.121293 2.709568 3.473571 3.258671 13 H 3.376684 2.129248 1.073943 2.567269 3.411270 14 H 2.704539 2.119848 1.074401 2.413107 3.249867 15 H 3.469163 3.252820 2.410864 1.074390 2.120926 16 H 4.105403 3.407062 2.569254 1.073948 2.128464 6 7 8 9 10 6 C 0.000000 7 H 2.569531 0.000000 8 H 3.338614 2.424958 0.000000 9 H 2.107331 3.719094 3.132733 0.000000 10 H 1.074473 2.981784 4.022655 3.048678 0.000000 11 H 1.073964 2.546286 3.726392 2.425645 1.808402 12 H 2.419133 1.808295 3.049047 4.023315 2.199037 13 H 4.105431 4.247854 2.429296 3.733364 4.441158 14 H 3.458074 3.758957 3.049102 4.019499 3.361183 15 H 2.707689 4.444136 4.016872 3.049424 2.561687 16 H 3.376066 4.951241 3.720199 2.427352 3.761802 11 12 13 14 15 11 H 0.000000 12 H 2.974531 0.000000 13 H 4.955919 3.762487 0.000000 14 H 4.434051 2.559660 1.808402 0.000000 15 H 3.761616 3.380883 2.969898 2.185958 0.000000 16 H 4.247353 4.450120 2.551231 2.978829 1.808268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073453 1.203020 -0.175895 2 6 0 1.389495 -0.005381 0.415131 3 6 0 1.062499 -1.208912 -0.181365 4 6 0 -1.070822 -1.203607 -0.175476 5 6 0 -1.389730 0.005601 0.414374 6 6 0 -1.064608 1.208611 -0.181944 7 1 0 1.279602 2.118225 0.346987 8 1 0 1.564503 -0.008083 1.477504 9 1 0 -1.568180 0.009503 1.476188 10 1 0 -1.092771 1.280977 -1.253607 11 1 0 -1.266633 2.128320 0.334505 12 1 0 1.106256 1.281959 -1.246920 13 1 0 1.269375 -2.129589 0.331383 14 1 0 1.086938 -1.277620 -1.253288 15 1 0 -1.099008 -1.280693 -1.246726 16 1 0 -1.281798 -2.118993 0.345025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355375 3.7649238 2.3835679 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8888093620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.000022 -0.001454 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602792341 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000403108 0.000186620 0.000918393 2 6 -0.000120556 -0.000438491 -0.000664501 3 6 0.000201182 0.000205260 0.000039878 4 6 0.000180750 0.000223361 -0.000126402 5 6 0.000080771 -0.000618510 -0.000018386 6 6 -0.000437792 0.000675174 -0.000481792 7 1 0.000042354 -0.000077536 -0.000020902 8 1 -0.000092767 -0.000295285 -0.000025782 9 1 -0.000022997 -0.000319852 0.000077022 10 1 0.000130793 -0.000002623 0.000401353 11 1 -0.000040699 -0.000004281 -0.000112734 12 1 -0.000307275 0.000201362 -0.000099527 13 1 -0.000045751 0.000097957 -0.000038431 14 1 0.000108178 0.000011770 0.000228472 15 1 -0.000064384 0.000176133 -0.000179474 16 1 -0.000014915 -0.000021057 0.000102813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918393 RMS 0.000283125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553532 RMS 0.000156423 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.12897 0.00279 0.01138 0.01407 0.01708 Eigenvalues --- 0.02103 0.04145 0.05036 0.05291 0.05705 Eigenvalues --- 0.06292 0.06469 0.06618 0.06823 0.07340 Eigenvalues --- 0.07736 0.07891 0.08288 0.08322 0.08704 Eigenvalues --- 0.09488 0.10140 0.13643 0.14966 0.14980 Eigenvalues --- 0.15937 0.19244 0.25311 0.36029 0.36031 Eigenvalues --- 0.36035 0.36050 0.36056 0.36058 0.36128 Eigenvalues --- 0.36349 0.36368 0.37411 0.39352 0.39670 Eigenvalues --- 0.41600 0.538611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.64770 -0.51158 -0.17551 -0.17418 0.17075 R13 D20 D17 A25 A16 1 0.16661 0.12316 0.10964 0.09975 -0.09911 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06388 0.17075 -0.00038 -0.12897 2 R2 -0.57797 -0.51158 0.00003 0.00279 3 R3 0.00412 -0.00231 0.00022 0.01138 4 R4 0.00338 0.00605 0.00003 0.01407 5 R5 -0.06472 -0.17418 0.00008 0.01708 6 R6 0.00001 0.01821 0.00003 0.02103 7 R7 0.57279 0.64770 -0.00001 0.04145 8 R8 -0.00420 -0.00678 -0.00015 0.05036 9 R9 -0.00350 -0.00452 0.00001 0.05291 10 R10 -0.06429 -0.17551 0.00002 0.05705 11 R11 -0.00349 -0.00406 0.00000 0.06292 12 R12 -0.00423 -0.00680 -0.00001 0.06469 13 R13 0.06390 0.16661 0.00000 0.06618 14 R14 -0.00001 0.01826 -0.00015 0.06823 15 R15 0.00339 0.00446 -0.00017 0.07340 16 R16 0.00409 -0.00106 -0.00005 0.07736 17 A1 0.10913 0.09770 0.00002 0.07891 18 A2 -0.05317 -0.04283 -0.00005 0.08288 19 A3 -0.02788 -0.01740 -0.00012 0.08322 20 A4 0.05389 -0.01456 0.00000 0.08704 21 A5 0.01526 0.05612 -0.00001 0.09488 22 A6 -0.01146 -0.01129 -0.00003 0.10140 23 A7 -0.00079 -0.03015 0.00030 0.13643 24 A8 -0.00962 0.01872 0.00003 0.14966 25 A9 0.00980 0.01450 -0.00004 0.14980 26 A10 -0.10511 -0.09684 0.00002 0.15937 27 A11 0.05359 0.04793 0.00003 0.19244 28 A12 0.02816 0.02258 0.00088 0.25311 29 A13 -0.05460 -0.01922 0.00002 0.36029 30 A14 -0.01921 -0.04945 0.00000 0.36031 31 A15 0.01127 0.01490 0.00000 0.36035 32 A16 -0.10601 -0.09911 -0.00003 0.36050 33 A17 -0.00169 -0.05030 0.00000 0.36056 34 A18 -0.03707 -0.00177 0.00001 0.36058 35 A19 0.01365 0.01202 0.00005 0.36128 36 A20 0.03899 0.04534 -0.00011 0.36349 37 A21 0.02404 0.02092 0.00002 0.36368 38 A22 0.00016 -0.03047 -0.00060 0.37411 39 A23 0.00944 0.01585 -0.00007 0.39352 40 A24 -0.01024 0.01407 -0.00017 0.39670 41 A25 0.10925 0.09975 0.00009 0.41600 42 A26 0.01536 0.04965 -0.00075 0.53861 43 A27 0.05350 -0.01058 0.000001000.00000 44 A28 -0.02797 -0.01257 0.000001000.00000 45 A29 -0.05287 -0.04620 0.000001000.00000 46 A30 -0.01144 -0.01241 0.000001000.00000 47 D1 0.05057 0.06801 0.000001000.00000 48 D2 0.05035 0.05536 0.000001000.00000 49 D3 0.16873 0.09794 0.000001000.00000 50 D4 0.16851 0.08529 0.000001000.00000 51 D5 -0.02375 -0.05160 0.000001000.00000 52 D6 -0.02397 -0.06425 0.000001000.00000 53 D7 0.00027 -0.00754 0.000001000.00000 54 D8 0.00605 -0.02621 0.000001000.00000 55 D9 0.00765 -0.02344 0.000001000.00000 56 D10 -0.00727 0.00693 0.000001000.00000 57 D11 -0.00149 -0.01175 0.000001000.00000 58 D12 0.00011 -0.00898 0.000001000.00000 59 D13 -0.00565 0.00747 0.000001000.00000 60 D14 0.00013 -0.01120 0.000001000.00000 61 D15 0.00174 -0.00843 0.000001000.00000 62 D16 0.05800 0.04039 0.000001000.00000 63 D17 0.17450 0.10964 0.000001000.00000 64 D18 -0.01798 -0.06845 0.000001000.00000 65 D19 0.05421 0.05390 0.000001000.00000 66 D20 0.17071 0.12316 0.000001000.00000 67 D21 -0.02177 -0.05493 0.000001000.00000 68 D22 -0.00025 -0.01112 0.000001000.00000 69 D23 -0.00417 -0.02977 0.000001000.00000 70 D24 0.01565 -0.02018 0.000001000.00000 71 D25 -0.00675 -0.00545 0.000001000.00000 72 D26 -0.01067 -0.02410 0.000001000.00000 73 D27 0.00915 -0.01451 0.000001000.00000 74 D28 -0.00629 -0.00391 0.000001000.00000 75 D29 -0.01021 -0.02256 0.000001000.00000 76 D30 0.00961 -0.01297 0.000001000.00000 77 D31 -0.05791 -0.02693 0.000001000.00000 78 D32 -0.05390 -0.02869 0.000001000.00000 79 D33 0.00278 0.08797 0.000001000.00000 80 D34 0.00679 0.08621 0.000001000.00000 81 D35 -0.16005 -0.07712 0.000001000.00000 82 D36 -0.15604 -0.07888 0.000001000.00000 83 D37 -0.05084 -0.06367 0.000001000.00000 84 D38 0.02357 0.05100 0.000001000.00000 85 D39 -0.16882 -0.09846 0.000001000.00000 86 D40 -0.05081 -0.06154 0.000001000.00000 87 D41 0.02359 0.05313 0.000001000.00000 88 D42 -0.16880 -0.09633 0.000001000.00000 RFO step: Lambda0=1.146600656D-06 Lambda=-1.22729736D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186853 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 -0.00055 0.00000 -0.00116 -0.00116 2.61011 R2 4.04038 0.00038 0.00000 0.00366 0.00366 4.04404 R3 2.02959 0.00001 0.00000 -0.00004 -0.00004 2.02955 R4 2.03038 -0.00014 0.00000 -0.00044 -0.00044 2.02994 R5 2.61249 -0.00031 0.00000 -0.00194 -0.00194 2.61054 R6 2.03466 -0.00029 0.00000 -0.00069 -0.00069 2.03397 R7 4.03142 0.00002 0.00000 0.00810 0.00810 4.03952 R8 2.02946 0.00003 0.00000 0.00003 0.00003 2.02949 R9 2.03032 -0.00008 0.00000 -0.00025 -0.00025 2.03008 R10 2.61289 -0.00036 0.00000 -0.00208 -0.00208 2.61081 R11 2.03030 -0.00011 0.00000 -0.00035 -0.00035 2.02995 R12 2.02947 0.00005 0.00000 0.00014 0.00014 2.02961 R13 2.61065 -0.00041 0.00000 -0.00073 -0.00073 2.60992 R14 2.03469 -0.00031 0.00000 -0.00074 -0.00074 2.03395 R15 2.03046 -0.00015 0.00000 -0.00046 -0.00046 2.03000 R16 2.02950 0.00003 0.00000 0.00003 0.00003 2.02953 A1 1.80515 -0.00008 0.00000 -0.00076 -0.00076 1.80439 A2 2.08640 0.00008 0.00000 0.00036 0.00036 2.08676 A3 2.07559 -0.00002 0.00000 0.00070 0.00070 2.07629 A4 1.76307 0.00008 0.00000 -0.00092 -0.00092 1.76215 A5 1.59832 -0.00018 0.00000 -0.00314 -0.00314 1.59518 A6 2.00076 0.00004 0.00000 0.00140 0.00140 2.00216 A7 2.12077 0.00041 0.00000 0.00196 0.00195 2.12272 A8 2.05036 -0.00016 0.00000 0.00040 0.00040 2.05076 A9 2.05104 -0.00022 0.00000 -0.00013 -0.00014 2.05090 A10 1.80614 -0.00006 0.00000 -0.00172 -0.00172 1.80442 A11 2.08835 0.00003 0.00000 0.00081 0.00081 2.08916 A12 2.07233 -0.00005 0.00000 0.00006 0.00006 2.07239 A13 1.76547 0.00000 0.00000 -0.00052 -0.00052 1.76495 A14 1.59646 0.00012 0.00000 -0.00049 -0.00049 1.59597 A15 2.00109 -0.00001 0.00000 0.00055 0.00054 2.00163 A16 1.80698 -0.00004 0.00000 -0.00144 -0.00144 1.80554 A17 1.59410 0.00014 0.00000 -0.00046 -0.00046 1.59364 A18 1.76773 -0.00002 0.00000 -0.00053 -0.00053 1.76720 A19 2.07379 -0.00007 0.00000 -0.00021 -0.00021 2.07358 A20 2.08674 0.00004 0.00000 0.00090 0.00090 2.08764 A21 2.00087 -0.00001 0.00000 0.00056 0.00056 2.00143 A22 2.12132 0.00040 0.00000 0.00166 0.00165 2.12297 A23 2.05115 -0.00023 0.00000 -0.00017 -0.00017 2.05097 A24 2.05051 -0.00017 0.00000 0.00051 0.00051 2.05101 A25 1.80477 -0.00013 0.00000 -0.00085 -0.00085 1.80391 A26 1.60001 -0.00020 0.00000 -0.00366 -0.00366 1.59635 A27 1.76093 0.00014 0.00000 -0.00050 -0.00050 1.76043 A28 2.07487 -0.00001 0.00000 0.00059 0.00058 2.07545 A29 2.08735 0.00007 0.00000 0.00062 0.00061 2.08796 A30 2.00096 0.00003 0.00000 0.00134 0.00133 2.00229 D1 1.12594 -0.00006 0.00000 0.00112 0.00113 1.12707 D2 -1.63829 -0.00007 0.00000 -0.00547 -0.00547 -1.64376 D3 3.06621 0.00001 0.00000 -0.00038 -0.00038 3.06582 D4 0.30197 0.00001 0.00000 -0.00697 -0.00698 0.29500 D5 -0.60983 0.00021 0.00000 0.00508 0.00508 -0.60475 D6 2.90912 0.00020 0.00000 -0.00151 -0.00151 2.90761 D7 0.00596 -0.00002 0.00000 0.00123 0.00123 0.00720 D8 -2.09271 0.00007 0.00000 0.00184 0.00184 -2.09087 D9 2.17466 0.00007 0.00000 0.00136 0.00136 2.17602 D10 -2.16273 -0.00010 0.00000 0.00153 0.00153 -2.16121 D11 2.02178 -0.00001 0.00000 0.00213 0.00213 2.02391 D12 0.00596 -0.00002 0.00000 0.00166 0.00166 0.00762 D13 2.10496 -0.00011 0.00000 0.00092 0.00092 2.10588 D14 0.00628 -0.00002 0.00000 0.00152 0.00152 0.00781 D15 -2.00953 -0.00003 0.00000 0.00105 0.00105 -2.00848 D16 -1.13285 0.00005 0.00000 -0.00179 -0.00179 -1.13464 D17 -3.07773 0.00007 0.00000 -0.00032 -0.00032 -3.07805 D18 0.60022 0.00014 0.00000 -0.00337 -0.00337 0.59685 D19 1.63124 0.00007 0.00000 0.00491 0.00491 1.63616 D20 -0.31364 0.00009 0.00000 0.00638 0.00638 -0.30725 D21 -2.91887 0.00016 0.00000 0.00334 0.00334 -2.91554 D22 0.00696 -0.00003 0.00000 0.00094 0.00094 0.00790 D23 2.10316 -0.00006 0.00000 0.00035 0.00035 2.10350 D24 -2.16483 -0.00004 0.00000 0.00075 0.00075 -2.16408 D25 2.17923 -0.00001 0.00000 0.00092 0.00092 2.18015 D26 -2.00776 -0.00005 0.00000 0.00033 0.00033 -2.00743 D27 0.00744 -0.00003 0.00000 0.00073 0.00073 0.00817 D28 -2.08826 0.00000 0.00000 0.00130 0.00130 -2.08696 D29 0.00794 -0.00003 0.00000 0.00071 0.00071 0.00865 D30 2.02314 -0.00001 0.00000 0.00111 0.00111 2.02425 D31 1.12566 -0.00004 0.00000 0.00079 0.00079 1.12645 D32 -1.64083 -0.00001 0.00000 -0.00530 -0.00530 -1.64613 D33 -0.60560 -0.00016 0.00000 0.00227 0.00227 -0.60333 D34 2.91109 -0.00013 0.00000 -0.00382 -0.00382 2.90727 D35 3.07318 -0.00008 0.00000 -0.00045 -0.00045 3.07273 D36 0.30669 -0.00005 0.00000 -0.00654 -0.00654 0.30015 D37 -1.13095 0.00008 0.00000 -0.00224 -0.00224 -1.13318 D38 0.60638 -0.00024 0.00000 -0.00691 -0.00691 0.59947 D39 -3.06873 -0.00003 0.00000 -0.00131 -0.00131 -3.07004 D40 1.63568 0.00004 0.00000 0.00371 0.00371 1.63939 D41 -2.91018 -0.00028 0.00000 -0.00096 -0.00096 -2.91115 D42 -0.30210 -0.00007 0.00000 0.00463 0.00463 -0.29747 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.005973 0.001800 NO RMS Displacement 0.001870 0.001200 NO Predicted change in Energy=-5.565966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718830 -0.068761 -0.616085 2 6 0 2.002098 0.334259 0.493694 3 6 0 0.755118 -0.187182 0.779202 4 6 0 -0.449336 0.488832 -0.852278 5 6 0 0.438602 1.204126 -1.632459 6 6 0 1.511134 0.594631 -2.253476 7 1 0 3.653412 0.408234 -0.845196 8 1 0 2.255464 1.284680 0.930724 9 1 0 0.493520 2.267518 -1.475457 10 1 0 1.399513 -0.410963 -2.614432 11 1 0 2.218677 1.191423 -2.798138 12 1 0 2.644358 -1.090025 -0.940696 13 1 0 0.199632 0.190371 1.617222 14 1 0 0.556652 -1.214448 0.535498 15 1 0 -0.684301 -0.521958 -1.129789 16 1 0 -1.234869 1.005327 -0.332956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381209 0.000000 3 C 2.411849 1.381440 0.000000 4 C 3.225519 2.800904 2.137623 0.000000 5 C 2.802266 2.778798 2.802148 1.381579 0.000000 6 C 2.140015 2.802816 3.221790 2.412052 1.381112 7 H 1.073993 2.127190 3.375397 4.103546 3.404150 8 H 2.106924 1.076332 2.107220 3.335928 3.142831 9 H 3.338970 3.144972 3.343273 2.107381 1.076322 10 H 2.418903 3.252524 3.461514 2.707963 2.120409 11 H 2.568963 3.408488 4.103647 3.376136 2.127824 12 H 1.074197 2.120980 2.709687 3.474414 3.256843 13 H 3.376561 2.128827 1.073958 2.570733 3.412511 14 H 2.704395 2.118857 1.074270 2.416423 3.250150 15 H 3.471394 3.253543 2.414176 1.074206 2.119659 16 H 4.106770 3.407585 2.572745 1.074022 2.128082 6 7 8 9 10 6 C 0.000000 7 H 2.570477 0.000000 8 H 3.342054 2.424110 0.000000 9 H 2.106989 3.720092 3.140083 0.000000 10 H 1.074230 2.980158 4.021939 3.048336 0.000000 11 H 1.073980 2.546730 3.730209 2.425620 1.808983 12 H 2.417778 1.808892 3.048389 4.023079 2.193663 13 H 4.106795 4.247301 2.428010 3.737054 4.439393 14 H 3.458638 3.758901 3.047590 4.021444 3.358282 15 H 2.707283 4.445448 4.018939 3.047610 2.561009 16 H 3.376033 4.951182 3.722546 2.426059 3.761779 11 12 13 14 15 11 H 0.000000 12 H 2.972592 0.000000 13 H 4.957221 3.762849 0.000000 14 H 4.434373 2.559910 1.808620 0.000000 15 H 3.761162 3.382074 2.972342 2.189220 0.000000 16 H 4.247203 4.450646 2.554435 2.981805 1.808499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075171 1.202539 -0.175071 2 6 0 1.389207 -0.006364 0.414568 3 6 0 1.063901 -1.209275 -0.181719 4 6 0 -1.073701 -1.202938 -0.174803 5 6 0 -1.389562 0.006352 0.413933 6 6 0 -1.064821 1.209085 -0.182262 7 1 0 1.280466 2.117042 0.349331 8 1 0 1.568376 -0.010001 1.475876 9 1 0 -1.571641 0.010377 1.474734 10 1 0 -1.088445 1.280713 -1.253840 11 1 0 -1.266189 2.129090 0.333951 12 1 0 1.105203 1.282364 -1.245876 13 1 0 1.270036 -2.130205 0.330904 14 1 0 1.087274 -1.277472 -1.253568 15 1 0 -1.101931 -1.280248 -1.245852 16 1 0 -1.284323 -2.118055 0.346467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370415 3.7607717 2.3817771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8762219660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000011 0.000282 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602796078 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000300093 0.000352494 0.000188719 2 6 0.000361400 -0.000311591 0.000081531 3 6 -0.000293494 -0.000044531 0.000018614 4 6 -0.000150950 -0.000176941 0.000247821 5 6 -0.000094938 -0.000073445 -0.000587279 6 6 0.000045608 0.000506034 -0.000108358 7 1 0.000098637 -0.000216572 0.000057054 8 1 -0.000102239 0.000072416 -0.000121785 9 1 0.000187588 -0.000047726 0.000217514 10 1 0.000007716 -0.000011683 0.000108333 11 1 -0.000126816 -0.000061738 -0.000167483 12 1 -0.000142159 0.000040556 -0.000010430 13 1 -0.000000552 0.000076601 -0.000062070 14 1 -0.000060098 -0.000037749 0.000130099 15 1 -0.000071961 -0.000017023 -0.000015898 16 1 0.000042164 -0.000049103 0.000023617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587279 RMS 0.000183520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382326 RMS 0.000097130 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12767 0.00308 0.01402 0.01477 0.01753 Eigenvalues --- 0.02102 0.04133 0.04914 0.05278 0.05862 Eigenvalues --- 0.06305 0.06452 0.06580 0.06675 0.07310 Eigenvalues --- 0.07747 0.07895 0.08273 0.08296 0.08708 Eigenvalues --- 0.09468 0.10132 0.13262 0.14997 0.15034 Eigenvalues --- 0.15916 0.19238 0.25225 0.36029 0.36031 Eigenvalues --- 0.36036 0.36050 0.36056 0.36059 0.36140 Eigenvalues --- 0.36353 0.36368 0.37429 0.39356 0.39753 Eigenvalues --- 0.41610 0.543041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.60956 -0.54096 0.17439 0.16948 -0.16946 R5 D42 D4 D34 D17 1 -0.16866 -0.12597 0.11859 0.10960 0.10885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06392 0.17439 -0.00038 -0.12767 2 R2 -0.57773 -0.54096 -0.00006 0.00308 3 R3 0.00412 -0.00161 0.00002 0.01402 4 R4 0.00338 0.00722 0.00001 0.01477 5 R5 -0.06472 -0.16866 -0.00005 0.01753 6 R6 0.00000 0.01905 0.00002 0.02102 7 R7 0.57299 0.60956 0.00000 0.04133 8 R8 -0.00420 -0.00645 -0.00018 0.04914 9 R9 -0.00350 -0.00427 0.00003 0.05278 10 R10 -0.06430 -0.16946 -0.00026 0.05862 11 R11 -0.00348 -0.00370 -0.00004 0.06305 12 R12 -0.00423 -0.00678 -0.00004 0.06452 13 R13 0.06392 0.16948 -0.00012 0.06580 14 R14 -0.00002 0.01921 0.00010 0.06675 15 R15 0.00339 0.00572 -0.00005 0.07310 16 R16 0.00409 -0.00057 -0.00018 0.07747 17 A1 0.10904 0.10126 0.00006 0.07895 18 A2 -0.05287 -0.04441 -0.00003 0.08273 19 A3 -0.02752 -0.02101 -0.00004 0.08296 20 A4 0.05385 -0.01003 -0.00001 0.08708 21 A5 0.01529 0.07164 -0.00004 0.09468 22 A6 -0.01114 -0.01734 0.00010 0.10132 23 A7 -0.00083 -0.03403 0.00035 0.13262 24 A8 -0.00963 0.01387 0.00004 0.14997 25 A9 0.00992 0.01215 0.00008 0.15034 26 A10 -0.10531 -0.09176 -0.00001 0.15916 27 A11 0.05341 0.04649 0.00002 0.19238 28 A12 0.02792 0.01997 0.00043 0.25225 29 A13 -0.05453 -0.01659 0.00002 0.36029 30 A14 -0.01899 -0.04720 -0.00001 0.36031 31 A15 0.01115 0.01325 0.00004 0.36036 32 A16 -0.10623 -0.09481 0.00000 0.36050 33 A17 -0.00154 -0.04998 0.00001 0.36056 34 A18 -0.03700 0.00229 -0.00002 0.36059 35 A19 0.01352 0.01008 -0.00009 0.36140 36 A20 0.03884 0.04404 -0.00001 0.36353 37 A21 0.02395 0.01916 0.00001 0.36368 38 A22 0.00028 -0.03330 -0.00013 0.37429 39 A23 0.00948 0.01300 0.00000 0.39356 40 A24 -0.01032 0.00925 0.00026 0.39753 41 A25 0.10913 0.10303 -0.00007 0.41610 42 A26 0.01540 0.06859 0.00028 0.54304 43 A27 0.05345 -0.00962 0.000001000.00000 44 A28 -0.02751 -0.01640 0.000001000.00000 45 A29 -0.05265 -0.04733 0.000001000.00000 46 A30 -0.01111 -0.01835 0.000001000.00000 47 D1 0.05083 0.05996 0.000001000.00000 48 D2 0.05046 0.08125 0.000001000.00000 49 D3 0.16903 0.09730 0.000001000.00000 50 D4 0.16865 0.11859 0.000001000.00000 51 D5 -0.02361 -0.07902 0.000001000.00000 52 D6 -0.02398 -0.05773 0.000001000.00000 53 D7 0.00030 -0.00594 0.000001000.00000 54 D8 0.00617 -0.02602 0.000001000.00000 55 D9 0.00769 -0.02148 0.000001000.00000 56 D10 -0.00726 0.00706 0.000001000.00000 57 D11 -0.00138 -0.01301 0.000001000.00000 58 D12 0.00013 -0.00847 0.000001000.00000 59 D13 -0.00573 0.00983 0.000001000.00000 60 D14 0.00015 -0.01024 0.000001000.00000 61 D15 0.00166 -0.00570 0.000001000.00000 62 D16 0.05763 0.04569 0.000001000.00000 63 D17 0.17434 0.10885 0.000001000.00000 64 D18 -0.01828 -0.05827 0.000001000.00000 65 D19 0.05405 0.02475 0.000001000.00000 66 D20 0.17076 0.08791 0.000001000.00000 67 D21 -0.02186 -0.07921 0.000001000.00000 68 D22 -0.00029 -0.00878 0.000001000.00000 69 D23 -0.00417 -0.02838 0.000001000.00000 70 D24 0.01561 -0.01999 0.000001000.00000 71 D25 -0.00676 -0.00136 0.000001000.00000 72 D26 -0.01064 -0.02096 0.000001000.00000 73 D27 0.00915 -0.01257 0.000001000.00000 74 D28 -0.00632 -0.00063 0.000001000.00000 75 D29 -0.01020 -0.02023 0.000001000.00000 76 D30 0.00959 -0.01184 0.000001000.00000 77 D31 -0.05755 -0.03418 0.000001000.00000 78 D32 -0.05373 -0.00289 0.000001000.00000 79 D33 0.00305 0.07831 0.000001000.00000 80 D34 0.00687 0.10960 0.000001000.00000 81 D35 -0.15992 -0.07701 0.000001000.00000 82 D36 -0.15610 -0.04571 0.000001000.00000 83 D37 -0.05109 -0.05761 0.000001000.00000 84 D38 0.02343 0.08020 0.000001000.00000 85 D39 -0.16911 -0.09542 0.000001000.00000 86 D40 -0.05092 -0.08815 0.000001000.00000 87 D41 0.02360 0.04966 0.000001000.00000 88 D42 -0.16894 -0.12597 0.000001000.00000 RFO step: Lambda0=1.127572355D-06 Lambda=-6.37869824D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271654 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61011 -0.00001 0.00000 0.00038 0.00038 2.61049 R2 4.04404 0.00038 0.00000 0.00095 0.00095 4.04499 R3 2.02955 -0.00002 0.00000 -0.00008 -0.00008 2.02947 R4 2.02994 -0.00003 0.00000 0.00005 0.00005 2.02999 R5 2.61054 0.00032 0.00000 0.00044 0.00044 2.61099 R6 2.03397 -0.00001 0.00000 0.00023 0.00023 2.03420 R7 4.03952 -0.00005 0.00000 0.00140 0.00140 4.04092 R8 2.02949 -0.00002 0.00000 -0.00007 -0.00007 2.02942 R9 2.03008 0.00002 0.00000 0.00002 0.00002 2.03010 R10 2.61081 0.00038 0.00000 0.00034 0.00034 2.61115 R11 2.02995 0.00004 0.00000 0.00010 0.00010 2.03006 R12 2.02961 -0.00004 0.00000 -0.00014 -0.00014 2.02946 R13 2.60992 -0.00009 0.00000 0.00038 0.00038 2.61030 R14 2.03395 -0.00001 0.00000 0.00025 0.00025 2.03420 R15 2.03000 -0.00003 0.00000 0.00000 0.00000 2.03000 R16 2.02953 -0.00003 0.00000 -0.00007 -0.00007 2.02946 A1 1.80439 -0.00005 0.00000 -0.00029 -0.00030 1.80409 A2 2.08676 0.00006 0.00000 0.00084 0.00084 2.08760 A3 2.07629 -0.00006 0.00000 -0.00101 -0.00101 2.07527 A4 1.76215 0.00012 0.00000 0.00026 0.00026 1.76241 A5 1.59518 -0.00004 0.00000 0.00077 0.00077 1.59595 A6 2.00216 -0.00002 0.00000 -0.00024 -0.00024 2.00193 A7 2.12272 0.00020 0.00000 -0.00019 -0.00019 2.12253 A8 2.05076 -0.00013 0.00000 -0.00017 -0.00017 2.05059 A9 2.05090 -0.00009 0.00000 0.00006 0.00006 2.05097 A10 1.80442 0.00000 0.00000 0.00010 0.00010 1.80452 A11 2.08916 -0.00002 0.00000 -0.00049 -0.00049 2.08867 A12 2.07239 0.00005 0.00000 0.00100 0.00100 2.07339 A13 1.76495 -0.00002 0.00000 -0.00038 -0.00038 1.76457 A14 1.59597 0.00002 0.00000 -0.00078 -0.00078 1.59519 A15 2.00163 -0.00002 0.00000 0.00005 0.00005 2.00169 A16 1.80554 0.00000 0.00000 -0.00043 -0.00043 1.80511 A17 1.59364 0.00004 0.00000 0.00009 0.00009 1.59373 A18 1.76720 -0.00005 0.00000 -0.00133 -0.00133 1.76588 A19 2.07358 0.00004 0.00000 0.00060 0.00060 2.07418 A20 2.08764 -0.00001 0.00000 0.00016 0.00016 2.08780 A21 2.00143 -0.00003 0.00000 0.00012 0.00012 2.00154 A22 2.12297 0.00020 0.00000 0.00000 -0.00001 2.12296 A23 2.05097 -0.00007 0.00000 -0.00001 -0.00001 2.05097 A24 2.05101 -0.00016 0.00000 -0.00041 -0.00041 2.05061 A25 1.80391 -0.00005 0.00000 0.00014 0.00014 1.80406 A26 1.59635 -0.00004 0.00000 -0.00004 -0.00004 1.59631 A27 1.76043 0.00013 0.00000 0.00122 0.00122 1.76165 A28 2.07545 -0.00006 0.00000 -0.00032 -0.00032 2.07514 A29 2.08796 0.00005 0.00000 -0.00006 -0.00006 2.08790 A30 2.00229 -0.00001 0.00000 -0.00031 -0.00031 2.00198 D1 1.12707 -0.00006 0.00000 0.00238 0.00238 1.12945 D2 -1.64376 0.00002 0.00000 0.00325 0.00325 -1.64051 D3 3.06582 0.00008 0.00000 0.00290 0.00290 3.06872 D4 0.29500 0.00016 0.00000 0.00376 0.00376 0.29876 D5 -0.60475 0.00004 0.00000 0.00198 0.00198 -0.60278 D6 2.90761 0.00012 0.00000 0.00284 0.00284 2.91045 D7 0.00720 -0.00002 0.00000 -0.00429 -0.00429 0.00291 D8 -2.09087 0.00006 0.00000 -0.00397 -0.00397 -2.09484 D9 2.17602 0.00007 0.00000 -0.00379 -0.00379 2.17223 D10 -2.16121 -0.00011 0.00000 -0.00520 -0.00520 -2.16641 D11 2.02391 -0.00003 0.00000 -0.00489 -0.00489 2.01902 D12 0.00762 -0.00002 0.00000 -0.00471 -0.00471 0.00291 D13 2.10588 -0.00010 0.00000 -0.00517 -0.00517 2.10071 D14 0.00781 -0.00002 0.00000 -0.00485 -0.00485 0.00295 D15 -2.00848 -0.00001 0.00000 -0.00467 -0.00467 -2.01316 D16 -1.13464 0.00007 0.00000 0.00163 0.00163 -1.13301 D17 -3.07805 0.00011 0.00000 0.00226 0.00226 -3.07579 D18 0.59685 0.00011 0.00000 0.00109 0.00109 0.59794 D19 1.63616 -0.00002 0.00000 0.00072 0.00072 1.63687 D20 -0.30725 0.00002 0.00000 0.00135 0.00135 -0.30590 D21 -2.91554 0.00002 0.00000 0.00018 0.00018 -2.91536 D22 0.00790 -0.00002 0.00000 -0.00409 -0.00409 0.00381 D23 2.10350 0.00003 0.00000 -0.00351 -0.00351 2.09999 D24 -2.16408 0.00001 0.00000 -0.00353 -0.00353 -2.16761 D25 2.18015 -0.00006 0.00000 -0.00475 -0.00475 2.17540 D26 -2.00743 0.00000 0.00000 -0.00417 -0.00417 -2.01161 D27 0.00817 -0.00002 0.00000 -0.00419 -0.00419 0.00398 D28 -2.08696 -0.00008 0.00000 -0.00492 -0.00492 -2.09188 D29 0.00865 -0.00002 0.00000 -0.00434 -0.00434 0.00430 D30 2.02425 -0.00004 0.00000 -0.00436 -0.00436 2.01989 D31 1.12645 -0.00002 0.00000 0.00225 0.00225 1.12870 D32 -1.64613 0.00010 0.00000 0.00361 0.00361 -1.64252 D33 -0.60333 -0.00009 0.00000 0.00220 0.00220 -0.60113 D34 2.90727 0.00003 0.00000 0.00357 0.00357 2.91084 D35 3.07273 -0.00009 0.00000 0.00037 0.00037 3.07310 D36 0.30015 0.00003 0.00000 0.00174 0.00174 0.30189 D37 -1.13318 0.00008 0.00000 0.00167 0.00167 -1.13151 D38 0.59947 -0.00002 0.00000 0.00161 0.00161 0.60107 D39 -3.07004 -0.00008 0.00000 0.00009 0.00009 -3.06995 D40 1.63939 -0.00003 0.00000 0.00039 0.00039 1.63978 D41 -2.91115 -0.00013 0.00000 0.00032 0.00032 -2.91082 D42 -0.29747 -0.00018 0.00000 -0.00120 -0.00120 -0.29866 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.009518 0.001800 NO RMS Displacement 0.002717 0.001200 NO Predicted change in Energy=-2.625938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718407 -0.070392 -0.616386 2 6 0 2.002661 0.334518 0.493590 3 6 0 0.755251 -0.185820 0.780369 4 6 0 -0.449416 0.486689 -0.853370 5 6 0 0.438072 1.204255 -1.632297 6 6 0 1.511845 0.596877 -2.253692 7 1 0 3.654579 0.403197 -0.845878 8 1 0 2.256707 1.285721 0.928814 9 1 0 0.492463 2.267460 -1.472956 10 1 0 1.400909 -0.407860 -2.617236 11 1 0 2.218855 1.195344 -2.797136 12 1 0 2.640753 -1.091738 -0.940079 13 1 0 0.200010 0.194774 1.617130 14 1 0 0.555246 -1.213387 0.539155 15 1 0 -0.681762 -0.524825 -1.130660 16 1 0 -1.236073 1.001248 -0.333987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381409 0.000000 3 C 2.412101 1.381675 0.000000 4 C 3.225151 2.801809 2.138362 0.000000 5 C 2.802986 2.779168 2.802475 1.381760 0.000000 6 C 2.140516 2.803086 3.223441 2.412381 1.381314 7 H 1.073951 2.127845 3.376051 4.104850 3.406767 8 H 2.107096 1.076451 2.107567 3.337324 3.142190 9 H 3.339774 3.143925 3.341423 2.107644 1.076453 10 H 2.419315 3.254300 3.465530 2.708346 2.120395 11 H 2.570469 3.408319 4.104667 3.376401 2.127937 12 H 1.074223 2.120559 2.708459 3.471036 3.256156 13 H 3.376571 2.128713 1.073924 2.571058 3.410938 14 H 2.705730 2.119692 1.074282 2.416347 3.251758 15 H 3.468737 3.253119 2.414946 1.074260 2.120232 16 H 4.106832 3.408637 2.572215 1.073946 2.128281 6 7 8 9 10 6 C 0.000000 7 H 2.571140 0.000000 8 H 3.340310 2.425371 0.000000 9 H 2.107020 3.723933 3.137653 0.000000 10 H 1.074229 2.979018 4.021825 3.048276 0.000000 11 H 1.073945 2.548766 3.727238 2.425554 1.808774 12 H 2.418974 1.808742 3.048371 4.022849 2.194939 13 H 4.106806 4.247810 2.427745 3.732316 4.442430 14 H 3.462965 3.759989 3.048334 4.021048 3.365534 15 H 2.707642 4.443667 4.019217 3.048413 2.561466 16 H 3.376364 4.953601 3.724930 2.426597 3.761978 11 12 13 14 15 11 H 0.000000 12 H 2.976139 0.000000 13 H 4.956069 3.761869 0.000000 14 H 4.438515 2.559740 1.808630 0.000000 15 H 3.761609 3.375917 2.974171 2.189199 0.000000 16 H 4.247505 4.447214 2.553349 2.979230 1.808548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072722 1.204426 -0.177098 2 6 0 1.389413 -0.002920 0.414776 3 6 0 1.066956 -1.207667 -0.179894 4 6 0 -1.071402 -1.204792 -0.176856 5 6 0 -1.389749 0.002980 0.414080 6 6 0 -1.067789 1.207584 -0.180308 7 1 0 1.277819 2.120817 0.343991 8 1 0 1.567406 -0.004317 1.476409 9 1 0 -1.570233 0.005058 1.475293 10 1 0 -1.093476 1.281034 -1.251715 11 1 0 -1.270934 2.126219 0.337571 12 1 0 1.101461 1.280961 -1.248205 13 1 0 1.273254 -2.126982 0.335483 14 1 0 1.091539 -1.278757 -1.251539 15 1 0 -1.097656 -1.280426 -1.248129 16 1 0 -1.280079 -2.121273 0.342640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358390 3.7593644 2.3810563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8452837742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000056 -0.000013 -0.001042 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602799747 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000129016 0.000284210 0.000262830 2 6 0.000186625 -0.000355495 -0.000064934 3 6 -0.000091125 0.000130714 -0.000043967 4 6 0.000066270 0.000006198 0.000134987 5 6 -0.000092362 -0.000212351 -0.000367951 6 6 -0.000047247 0.000388341 -0.000037575 7 1 0.000063910 -0.000109213 0.000046649 8 1 -0.000109316 -0.000043991 -0.000093768 9 1 0.000085643 -0.000132090 0.000163849 10 1 0.000034245 -0.000039974 0.000127445 11 1 -0.000074916 -0.000029722 -0.000124558 12 1 -0.000114720 0.000040197 -0.000056853 13 1 -0.000008593 0.000042684 -0.000013987 14 1 0.000028062 -0.000011093 0.000120947 15 1 -0.000053109 0.000057003 -0.000079197 16 1 -0.000002384 -0.000015417 0.000026084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388341 RMS 0.000137521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207394 RMS 0.000069255 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.12629 0.00262 0.01401 0.01671 0.01855 Eigenvalues --- 0.02107 0.04088 0.04144 0.05254 0.05770 Eigenvalues --- 0.06298 0.06463 0.06614 0.06854 0.07300 Eigenvalues --- 0.07806 0.07902 0.08251 0.08293 0.08708 Eigenvalues --- 0.09490 0.10162 0.13245 0.14992 0.15031 Eigenvalues --- 0.15914 0.19233 0.25216 0.36029 0.36031 Eigenvalues --- 0.36038 0.36050 0.36056 0.36059 0.36141 Eigenvalues --- 0.36359 0.36370 0.37448 0.39359 0.39760 Eigenvalues --- 0.41616 0.545921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.61043 -0.53868 0.17523 0.16972 -0.16873 R5 D42 D34 D4 A25 1 -0.16865 -0.11961 0.10911 0.10823 0.10415 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06391 0.17523 -0.00025 -0.12629 2 R2 -0.57759 -0.53868 -0.00008 0.00262 3 R3 0.00412 -0.00090 0.00001 0.01401 4 R4 0.00338 0.00771 0.00002 0.01671 5 R5 -0.06472 -0.16865 0.00001 0.01855 6 R6 0.00001 0.01838 0.00001 0.02107 7 R7 0.57312 0.61043 -0.00016 0.04088 8 R8 -0.00419 -0.00607 -0.00008 0.04144 9 R9 -0.00349 -0.00435 0.00001 0.05254 10 R10 -0.06426 -0.16873 -0.00005 0.05770 11 R11 -0.00348 -0.00405 -0.00002 0.06298 12 R12 -0.00422 -0.00638 0.00000 0.06463 13 R13 0.06397 0.16972 -0.00001 0.06614 14 R14 -0.00001 0.01849 -0.00003 0.06854 15 R15 0.00340 0.00643 -0.00005 0.07300 16 R16 0.00409 -0.00003 -0.00003 0.07806 17 A1 0.10894 0.10370 -0.00002 0.07902 18 A2 -0.05299 -0.05033 0.00005 0.08251 19 A3 -0.02752 -0.01698 -0.00001 0.08293 20 A4 0.05383 -0.00868 0.00001 0.08708 21 A5 0.01544 0.07644 0.00000 0.09490 22 A6 -0.01120 -0.01967 -0.00001 0.10162 23 A7 -0.00057 -0.02802 0.00023 0.13245 24 A8 -0.00974 0.00928 0.00002 0.14992 25 A9 0.00980 0.00972 0.00000 0.15031 26 A10 -0.10537 -0.09061 -0.00001 0.15914 27 A11 0.05325 0.04762 0.00002 0.19233 28 A12 0.02791 0.01671 0.00043 0.25216 29 A13 -0.05451 -0.00608 -0.00001 0.36029 30 A14 -0.01887 -0.05497 0.00000 0.36031 31 A15 0.01107 0.01290 -0.00001 0.36038 32 A16 -0.10633 -0.09179 -0.00002 0.36050 33 A17 -0.00139 -0.06375 0.00000 0.36056 34 A18 -0.03704 0.01655 0.00001 0.36059 35 A19 0.01340 0.00931 0.00000 0.36141 36 A20 0.03876 0.04332 0.00000 0.36359 37 A21 0.02388 0.01821 0.00000 0.36370 38 A22 0.00007 -0.02744 -0.00023 0.37448 39 A23 0.00958 0.01083 -0.00002 0.39359 40 A24 -0.01019 0.00572 0.00003 0.39760 41 A25 0.10902 0.10415 0.00000 0.41616 42 A26 0.01556 0.07823 -0.00014 0.54592 43 A27 0.05346 -0.01414 0.000001000.00000 44 A28 -0.02764 -0.01509 0.000001000.00000 45 A29 -0.05274 -0.04974 0.000001000.00000 46 A30 -0.01118 -0.02041 0.000001000.00000 47 D1 0.05098 0.04534 0.000001000.00000 48 D2 0.05053 0.07020 0.000001000.00000 49 D3 0.16918 0.08337 0.000001000.00000 50 D4 0.16873 0.10823 0.000001000.00000 51 D5 -0.02344 -0.10197 0.000001000.00000 52 D6 -0.02389 -0.07712 0.000001000.00000 53 D7 0.00010 0.00970 0.000001000.00000 54 D8 0.00608 -0.01472 0.000001000.00000 55 D9 0.00759 -0.00979 0.000001000.00000 56 D10 -0.00735 0.02764 0.000001000.00000 57 D11 -0.00137 0.00322 0.000001000.00000 58 D12 0.00014 0.00815 0.000001000.00000 59 D13 -0.00586 0.03151 0.000001000.00000 60 D14 0.00013 0.00709 0.000001000.00000 61 D15 0.00163 0.01202 0.000001000.00000 62 D16 0.05752 0.04477 0.000001000.00000 63 D17 0.17424 0.09343 0.000001000.00000 64 D18 -0.01841 -0.06896 0.000001000.00000 65 D19 0.05400 0.01981 0.000001000.00000 66 D20 0.17072 0.06847 0.000001000.00000 67 D21 -0.02193 -0.09391 0.000001000.00000 68 D22 -0.00013 0.00802 0.000001000.00000 69 D23 -0.00411 -0.01586 0.000001000.00000 70 D24 0.01565 -0.00984 0.000001000.00000 71 D25 -0.00670 0.02166 0.000001000.00000 72 D26 -0.01068 -0.00223 0.000001000.00000 73 D27 0.00908 0.00379 0.000001000.00000 74 D28 -0.00624 0.02157 0.000001000.00000 75 D29 -0.01021 -0.00231 0.000001000.00000 76 D30 0.00955 0.00370 0.000001000.00000 77 D31 -0.05732 -0.04981 0.000001000.00000 78 D32 -0.05361 -0.01828 0.000001000.00000 79 D33 0.00328 0.07758 0.000001000.00000 80 D34 0.00699 0.10911 0.000001000.00000 81 D35 -0.15978 -0.07307 0.000001000.00000 82 D36 -0.15607 -0.04154 0.000001000.00000 83 D37 -0.05132 -0.05727 0.000001000.00000 84 D38 0.02324 0.09305 0.000001000.00000 85 D39 -0.16926 -0.08912 0.000001000.00000 86 D40 -0.05103 -0.08776 0.000001000.00000 87 D41 0.02353 0.06256 0.000001000.00000 88 D42 -0.16898 -0.11961 0.000001000.00000 RFO step: Lambda0=5.007955857D-07 Lambda=-4.75068688D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392531 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00017 0.00000 -0.00011 -0.00011 2.61038 R2 4.04499 0.00021 0.00000 -0.00103 -0.00103 4.04396 R3 2.02947 0.00000 0.00000 -0.00004 -0.00004 2.02944 R4 2.02999 -0.00001 0.00000 0.00010 0.00010 2.03009 R5 2.61099 0.00001 0.00000 -0.00038 -0.00038 2.61060 R6 2.03420 -0.00010 0.00000 -0.00022 -0.00022 2.03397 R7 4.04092 -0.00003 0.00000 0.00200 0.00200 4.04292 R8 2.02942 0.00001 0.00000 0.00006 0.00006 2.02948 R9 2.03010 -0.00002 0.00000 -0.00015 -0.00015 2.02995 R10 2.61115 0.00001 0.00000 -0.00071 -0.00071 2.61044 R11 2.03006 -0.00002 0.00000 -0.00010 -0.00010 2.02996 R12 2.02946 0.00001 0.00000 0.00001 0.00001 2.02947 R13 2.61030 -0.00015 0.00000 0.00024 0.00024 2.61054 R14 2.03420 -0.00010 0.00000 -0.00020 -0.00020 2.03400 R15 2.03000 -0.00001 0.00000 0.00006 0.00006 2.03006 R16 2.02946 0.00000 0.00000 0.00001 0.00001 2.02947 A1 1.80409 -0.00003 0.00000 -0.00003 -0.00003 1.80406 A2 2.08760 0.00002 0.00000 0.00072 0.00073 2.08832 A3 2.07527 -0.00002 0.00000 -0.00087 -0.00087 2.07440 A4 1.76241 0.00009 0.00000 0.00046 0.00047 1.76287 A5 1.59595 -0.00007 0.00000 -0.00013 -0.00013 1.59582 A6 2.00193 0.00000 0.00000 -0.00006 -0.00006 2.00187 A7 2.12253 0.00021 0.00000 0.00077 0.00077 2.12330 A8 2.05059 -0.00010 0.00000 -0.00027 -0.00027 2.05032 A9 2.05097 -0.00012 0.00000 -0.00073 -0.00073 2.05024 A10 1.80452 -0.00001 0.00000 0.00006 0.00005 1.80456 A11 2.08867 0.00000 0.00000 -0.00057 -0.00056 2.08811 A12 2.07339 -0.00001 0.00000 0.00073 0.00073 2.07413 A13 1.76457 0.00001 0.00000 0.00006 0.00006 1.76463 A14 1.59519 0.00005 0.00000 -0.00040 -0.00040 1.59479 A15 2.00169 -0.00001 0.00000 0.00000 0.00000 2.00169 A16 1.80511 -0.00001 0.00000 -0.00069 -0.00070 1.80441 A17 1.59373 0.00007 0.00000 0.00135 0.00135 1.59508 A18 1.76588 -0.00001 0.00000 -0.00160 -0.00160 1.76428 A19 2.07418 -0.00002 0.00000 -0.00024 -0.00023 2.07394 A20 2.08780 0.00000 0.00000 0.00056 0.00056 2.08836 A21 2.00154 -0.00001 0.00000 0.00019 0.00019 2.00173 A22 2.12296 0.00021 0.00000 0.00066 0.00065 2.12362 A23 2.05097 -0.00012 0.00000 -0.00083 -0.00083 2.05013 A24 2.05061 -0.00010 0.00000 -0.00030 -0.00030 2.05031 A25 1.80406 -0.00005 0.00000 0.00047 0.00046 1.80452 A26 1.59631 -0.00006 0.00000 -0.00140 -0.00140 1.59491 A27 1.76165 0.00010 0.00000 0.00204 0.00205 1.76369 A28 2.07514 -0.00002 0.00000 -0.00007 -0.00007 2.07506 A29 2.08790 0.00003 0.00000 -0.00031 -0.00031 2.08758 A30 2.00198 0.00000 0.00000 -0.00022 -0.00022 2.00176 D1 1.12945 -0.00006 0.00000 0.00258 0.00258 1.13203 D2 -1.64051 0.00000 0.00000 0.00344 0.00344 -1.63707 D3 3.06872 0.00003 0.00000 0.00348 0.00348 3.07220 D4 0.29876 0.00010 0.00000 0.00434 0.00434 0.30310 D5 -0.60278 0.00005 0.00000 0.00304 0.00304 -0.59974 D6 2.91045 0.00011 0.00000 0.00390 0.00390 2.91435 D7 0.00291 -0.00001 0.00000 -0.00603 -0.00604 -0.00313 D8 -2.09484 0.00004 0.00000 -0.00563 -0.00563 -2.10048 D9 2.17223 0.00004 0.00000 -0.00534 -0.00534 2.16689 D10 -2.16641 -0.00006 0.00000 -0.00702 -0.00702 -2.17343 D11 2.01902 -0.00001 0.00000 -0.00661 -0.00661 2.01241 D12 0.00291 -0.00001 0.00000 -0.00632 -0.00632 -0.00341 D13 2.10071 -0.00005 0.00000 -0.00699 -0.00699 2.09372 D14 0.00295 0.00000 0.00000 -0.00658 -0.00658 -0.00363 D15 -2.01316 0.00000 0.00000 -0.00629 -0.00629 -2.01945 D16 -1.13301 0.00006 0.00000 0.00353 0.00354 -1.12947 D17 -3.07579 0.00006 0.00000 0.00370 0.00370 -3.07209 D18 0.59794 0.00011 0.00000 0.00334 0.00334 0.60128 D19 1.63687 0.00000 0.00000 0.00277 0.00277 1.63964 D20 -0.30590 0.00000 0.00000 0.00293 0.00293 -0.30298 D21 -2.91536 0.00005 0.00000 0.00257 0.00257 -2.91280 D22 0.00381 -0.00002 0.00000 -0.00633 -0.00633 -0.00252 D23 2.09999 -0.00001 0.00000 -0.00630 -0.00630 2.09369 D24 -2.16761 -0.00001 0.00000 -0.00599 -0.00599 -2.17360 D25 2.17540 -0.00002 0.00000 -0.00691 -0.00691 2.16849 D26 -2.01161 -0.00002 0.00000 -0.00688 -0.00688 -2.01848 D27 0.00398 -0.00001 0.00000 -0.00657 -0.00657 -0.00259 D28 -2.09188 -0.00002 0.00000 -0.00699 -0.00699 -2.09886 D29 0.00430 -0.00002 0.00000 -0.00696 -0.00696 -0.00265 D30 2.01989 -0.00001 0.00000 -0.00665 -0.00665 2.01324 D31 1.12870 -0.00003 0.00000 0.00272 0.00271 1.13141 D32 -1.64252 0.00005 0.00000 0.00424 0.00424 -1.63828 D33 -0.60113 -0.00011 0.00000 0.00160 0.00160 -0.59953 D34 2.91084 -0.00002 0.00000 0.00313 0.00313 2.91397 D35 3.07310 -0.00006 0.00000 0.00050 0.00050 3.07360 D36 0.30189 0.00002 0.00000 0.00203 0.00203 0.30392 D37 -1.13151 0.00006 0.00000 0.00285 0.00286 -1.12865 D38 0.60107 -0.00005 0.00000 0.00144 0.00144 0.60252 D39 -3.06995 -0.00004 0.00000 0.00013 0.00014 -3.06982 D40 1.63978 -0.00002 0.00000 0.00122 0.00122 1.64100 D41 -2.91082 -0.00014 0.00000 -0.00019 -0.00019 -2.91102 D42 -0.29866 -0.00013 0.00000 -0.00150 -0.00150 -0.30017 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.013403 0.001800 NO RMS Displacement 0.003925 0.001200 NO Predicted change in Energy=-2.125531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717336 -0.072570 -0.617281 2 6 0 2.003262 0.334177 0.493030 3 6 0 0.755478 -0.183412 0.782172 4 6 0 -0.449357 0.483859 -0.854971 5 6 0 0.437320 1.203791 -1.631970 6 6 0 1.513126 0.599864 -2.253492 7 1 0 3.655607 0.396789 -0.846800 8 1 0 2.258758 1.285615 0.926598 9 1 0 0.490041 2.266521 -1.469656 10 1 0 1.404349 -0.404100 -2.619909 11 1 0 2.219080 1.201145 -2.795215 12 1 0 2.635058 -1.093551 -0.941161 13 1 0 0.201195 0.201867 1.617460 14 1 0 0.553459 -1.211552 0.545473 15 1 0 -0.678294 -0.528160 -1.133051 16 1 0 -1.237914 0.995779 -0.335848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381353 0.000000 3 C 2.412393 1.381473 0.000000 4 C 3.223981 2.802651 2.139419 0.000000 5 C 2.803063 2.779214 2.802434 1.381386 0.000000 6 C 2.139971 2.802536 3.225338 2.412604 1.381440 7 H 1.073932 2.128218 3.376527 4.105896 3.409562 8 H 2.106779 1.076333 2.106834 3.339265 3.141751 9 H 3.340469 3.142599 3.338167 2.106702 1.076346 10 H 2.417512 3.254864 3.470431 2.709188 2.120490 11 H 2.571771 3.407458 4.105706 3.376330 2.127865 12 H 1.074277 2.120019 2.707592 3.465439 3.253468 13 H 3.376440 2.128214 1.073953 2.572091 3.408578 14 H 2.707700 2.119896 1.074202 2.416878 3.254018 15 H 3.464662 3.252462 2.417154 1.074208 2.119710 16 H 4.106650 3.410275 2.571783 1.073952 2.128288 6 7 8 9 10 6 C 0.000000 7 H 2.571040 0.000000 8 H 3.337543 2.426136 0.000000 9 H 2.106857 3.728895 3.135693 0.000000 10 H 1.074261 2.975483 4.020306 3.048156 0.000000 11 H 1.073952 2.550867 3.722983 2.425223 1.808682 12 H 2.418388 1.808740 3.048041 4.021255 2.192757 13 H 4.106560 4.247769 2.425978 3.725120 4.446355 14 H 3.469351 3.761450 3.047810 4.020169 3.375742 15 H 2.707425 4.440739 4.019727 3.047713 2.561940 16 H 3.376733 4.956451 3.728873 2.426136 3.762731 11 12 13 14 15 11 H 0.000000 12 H 2.979293 0.000000 13 H 4.954000 3.761428 0.000000 14 H 4.444727 2.560676 1.808590 0.000000 15 H 3.761390 3.366718 2.978549 2.191274 0.000000 16 H 4.247525 4.442029 2.552792 2.976248 1.808618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068428 1.207162 -0.179730 2 6 0 1.389505 0.002091 0.414281 3 6 0 1.071407 -1.205228 -0.177041 4 6 0 -1.068009 -1.207314 -0.179703 5 6 0 -1.389705 -0.002141 0.413844 6 6 0 -1.071541 1.205287 -0.177142 7 1 0 1.273261 2.125746 0.337548 8 1 0 1.567099 0.003473 1.475860 9 1 0 -1.568586 -0.003635 1.475220 10 1 0 -1.098804 1.282029 -1.248312 11 1 0 -1.277595 2.121611 0.343689 12 1 0 1.093950 1.280062 -1.251227 13 1 0 1.278525 -2.122016 0.342552 14 1 0 1.098587 -1.280607 -1.248250 15 1 0 -1.092685 -1.279901 -1.251172 16 1 0 -1.274258 -2.125907 0.337036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355838 3.7593662 2.3807117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8459248993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 -0.000043 -0.001537 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801750 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000060236 0.000098551 0.000030413 2 6 0.000082893 -0.000142681 0.000048413 3 6 -0.000064769 0.000034889 0.000016989 4 6 -0.000048630 -0.000012346 0.000061853 5 6 -0.000043362 -0.000033280 -0.000204467 6 6 0.000026236 0.000115959 -0.000000762 7 1 0.000020631 -0.000031276 0.000031466 8 1 -0.000013229 0.000033579 -0.000037476 9 1 0.000068456 -0.000008566 0.000067853 10 1 -0.000015675 0.000014576 0.000056190 11 1 -0.000030354 -0.000034852 -0.000069057 12 1 -0.000004735 0.000032805 -0.000007170 13 1 0.000002658 -0.000006725 -0.000010186 14 1 -0.000012046 -0.000034569 0.000019462 15 1 -0.000050013 -0.000024466 -0.000007487 16 1 0.000021702 -0.000001598 0.000003966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204467 RMS 0.000055240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104896 RMS 0.000029211 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12441 0.00378 0.01397 0.01648 0.01925 Eigenvalues --- 0.02122 0.03728 0.04133 0.05241 0.05744 Eigenvalues --- 0.06295 0.06462 0.06610 0.06762 0.07309 Eigenvalues --- 0.07810 0.07901 0.08229 0.08294 0.08711 Eigenvalues --- 0.09484 0.10170 0.13141 0.14988 0.15030 Eigenvalues --- 0.15912 0.19235 0.25119 0.36029 0.36031 Eigenvalues --- 0.36037 0.36050 0.36056 0.36059 0.36144 Eigenvalues --- 0.36364 0.36378 0.37447 0.39359 0.39738 Eigenvalues --- 0.41621 0.549101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.61238 -0.53436 0.17611 0.17024 -0.16700 R10 D42 D34 D5 A25 1 -0.16669 -0.10933 0.10917 -0.10593 0.10380 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06392 0.17611 -0.00008 -0.12441 2 R2 -0.57733 -0.53436 0.00002 0.00378 3 R3 0.00413 -0.00063 0.00001 0.01397 4 R4 0.00339 0.00756 0.00001 0.01648 5 R5 -0.06473 -0.16700 0.00000 0.01925 6 R6 0.00001 0.01872 0.00001 0.02122 7 R7 0.57341 0.61238 -0.00009 0.03728 8 R8 -0.00419 -0.00609 0.00000 0.04133 9 R9 -0.00349 -0.00420 0.00000 0.05241 10 R10 -0.06419 -0.16669 -0.00003 0.05744 11 R11 -0.00347 -0.00400 0.00000 0.06295 12 R12 -0.00422 -0.00646 0.00001 0.06462 13 R13 0.06402 0.17024 -0.00002 0.06610 14 R14 -0.00002 0.01872 0.00002 0.06762 15 R15 0.00340 0.00624 -0.00001 0.07309 16 R16 0.00410 0.00020 -0.00004 0.07810 17 A1 0.10876 0.10341 -0.00003 0.07901 18 A2 -0.05317 -0.05126 0.00002 0.08229 19 A3 -0.02744 -0.01563 -0.00001 0.08294 20 A4 0.05387 -0.01002 0.00000 0.08711 21 A5 0.01564 0.07850 -0.00002 0.09484 22 A6 -0.01120 -0.02024 0.00002 0.10170 23 A7 -0.00017 -0.02602 0.00012 0.13141 24 A8 -0.00989 0.00811 0.00002 0.14988 25 A9 0.00961 0.01052 0.00005 0.15030 26 A10 -0.10558 -0.09084 -0.00001 0.15912 27 A11 0.05313 0.04853 0.00001 0.19235 28 A12 0.02795 0.01708 0.00014 0.25119 29 A13 -0.05450 -0.00352 0.00003 0.36029 30 A14 -0.01861 -0.06064 -0.00001 0.36031 31 A15 0.01106 0.01313 0.00005 0.36037 32 A16 -0.10658 -0.09151 0.00002 0.36050 33 A17 -0.00112 -0.07107 0.00000 0.36056 34 A18 -0.03707 0.02000 0.00000 0.36059 35 A19 0.01334 0.01003 -0.00004 0.36144 36 A20 0.03871 0.04411 0.00001 0.36364 37 A21 0.02386 0.01820 -0.00001 0.36378 38 A22 -0.00023 -0.02573 -0.00003 0.37447 39 A23 0.00974 0.01190 -0.00001 0.39359 40 A24 -0.00999 0.00489 0.00009 0.39738 41 A25 0.10879 0.10380 -0.00002 0.41621 42 A26 0.01583 0.08122 0.00007 0.54910 43 A27 0.05349 -0.01697 0.000001000.00000 44 A28 -0.02774 -0.01447 0.000001000.00000 45 A29 -0.05286 -0.04985 0.000001000.00000 46 A30 -0.01121 -0.02094 0.000001000.00000 47 D1 0.05128 0.04392 0.000001000.00000 48 D2 0.05066 0.06363 0.000001000.00000 49 D3 0.16948 0.07973 0.000001000.00000 50 D4 0.16885 0.09943 0.000001000.00000 51 D5 -0.02316 -0.10593 0.000001000.00000 52 D6 -0.02378 -0.08622 0.000001000.00000 53 D7 -0.00020 0.01150 0.000001000.00000 54 D8 0.00601 -0.01420 0.000001000.00000 55 D9 0.00749 -0.00920 0.000001000.00000 56 D10 -0.00754 0.03107 0.000001000.00000 57 D11 -0.00133 0.00536 0.000001000.00000 58 D12 0.00015 0.01037 0.000001000.00000 59 D13 -0.00610 0.03519 0.000001000.00000 60 D14 0.00011 0.00949 0.000001000.00000 61 D15 0.00159 0.01449 0.000001000.00000 62 D16 0.05713 0.04352 0.000001000.00000 63 D17 0.17394 0.08864 0.000001000.00000 64 D18 -0.01871 -0.07705 0.000001000.00000 65 D19 0.05379 0.02332 0.000001000.00000 66 D20 0.17060 0.06844 0.000001000.00000 67 D21 -0.02204 -0.09725 0.000001000.00000 68 D22 0.00011 0.01121 0.000001000.00000 69 D23 -0.00403 -0.01409 0.000001000.00000 70 D24 0.01573 -0.00926 0.000001000.00000 71 D25 -0.00665 0.02685 0.000001000.00000 72 D26 -0.01078 0.00155 0.000001000.00000 73 D27 0.00898 0.00638 0.000001000.00000 74 D28 -0.00611 0.02602 0.000001000.00000 75 D29 -0.01024 0.00072 0.000001000.00000 76 D30 0.00952 0.00556 0.000001000.00000 77 D31 -0.05677 -0.05213 0.000001000.00000 78 D32 -0.05330 -0.02650 0.000001000.00000 79 D33 0.00368 0.08354 0.000001000.00000 80 D34 0.00715 0.10917 0.000001000.00000 81 D35 -0.15947 -0.07058 0.000001000.00000 82 D36 -0.15600 -0.04494 0.000001000.00000 83 D37 -0.05177 -0.05710 0.000001000.00000 84 D38 0.02289 0.09672 0.000001000.00000 85 D39 -0.16957 -0.08512 0.000001000.00000 86 D40 -0.05124 -0.08131 0.000001000.00000 87 D41 0.02341 0.07250 0.000001000.00000 88 D42 -0.16905 -0.10933 0.000001000.00000 RFO step: Lambda0=5.204691640D-08 Lambda=-6.32879452D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068550 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 -0.00001 0.00000 0.00012 0.00012 2.61050 R2 4.04396 0.00009 0.00000 0.00034 0.00034 4.04430 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R4 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 R5 2.61060 0.00008 0.00000 0.00009 0.00009 2.61069 R6 2.03397 0.00001 0.00000 0.00010 0.00010 2.03407 R7 4.04292 0.00002 0.00000 0.00064 0.00064 4.04355 R8 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R9 2.02995 0.00003 0.00000 0.00008 0.00008 2.03003 R10 2.61044 0.00010 0.00000 0.00018 0.00018 2.61062 R11 2.02996 0.00004 0.00000 0.00008 0.00008 2.03004 R12 2.02947 -0.00001 0.00000 -0.00004 -0.00004 2.02943 R13 2.61054 -0.00003 0.00000 0.00004 0.00004 2.61058 R14 2.03400 0.00001 0.00000 0.00008 0.00008 2.03408 R15 2.03006 -0.00003 0.00000 -0.00007 -0.00007 2.02999 R16 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02946 A1 1.80406 0.00000 0.00000 0.00005 0.00005 1.80411 A2 2.08832 0.00001 0.00000 0.00005 0.00005 2.08837 A3 2.07440 -0.00001 0.00000 -0.00013 -0.00013 2.07427 A4 1.76287 0.00004 0.00000 0.00039 0.00039 1.76326 A5 1.59582 -0.00002 0.00000 -0.00017 -0.00017 1.59565 A6 2.00187 0.00000 0.00000 -0.00006 -0.00006 2.00181 A7 2.12330 0.00007 0.00000 0.00011 0.00011 2.12341 A8 2.05032 -0.00005 0.00000 -0.00017 -0.00017 2.05015 A9 2.05024 -0.00002 0.00000 0.00003 0.00003 2.05027 A10 1.80456 0.00000 0.00000 -0.00011 -0.00011 1.80445 A11 2.08811 -0.00001 0.00000 -0.00006 -0.00006 2.08805 A12 2.07413 0.00002 0.00000 0.00032 0.00032 2.07444 A13 1.76463 0.00001 0.00000 -0.00044 -0.00044 1.76420 A14 1.59479 0.00000 0.00000 0.00003 0.00003 1.59482 A15 2.00169 -0.00001 0.00000 0.00002 0.00002 2.00171 A16 1.80441 -0.00001 0.00000 -0.00003 -0.00003 1.80438 A17 1.59508 0.00002 0.00000 -0.00014 -0.00014 1.59494 A18 1.76428 -0.00001 0.00000 -0.00031 -0.00031 1.76397 A19 2.07394 0.00001 0.00000 0.00039 0.00039 2.07433 A20 2.08836 0.00000 0.00000 -0.00012 -0.00012 2.08824 A21 2.00173 -0.00001 0.00000 -0.00002 -0.00002 2.00171 A22 2.12362 0.00007 0.00000 0.00000 0.00000 2.12362 A23 2.05013 -0.00001 0.00000 0.00008 0.00008 2.05021 A24 2.05031 -0.00006 0.00000 -0.00020 -0.00020 2.05010 A25 1.80452 -0.00001 0.00000 -0.00006 -0.00006 1.80445 A26 1.59491 -0.00001 0.00000 0.00009 0.00009 1.59500 A27 1.76369 0.00004 0.00000 0.00013 0.00013 1.76382 A28 2.07506 -0.00002 0.00000 -0.00036 -0.00036 2.07471 A29 2.08758 0.00001 0.00000 0.00028 0.00028 2.08787 A30 2.00176 0.00000 0.00000 -0.00002 -0.00002 2.00174 D1 1.13203 -0.00003 0.00000 -0.00050 -0.00050 1.13153 D2 -1.63707 -0.00001 0.00000 -0.00040 -0.00040 -1.63747 D3 3.07220 0.00001 0.00000 0.00004 0.00004 3.07224 D4 0.30310 0.00004 0.00000 0.00014 0.00014 0.30324 D5 -0.59974 0.00000 0.00000 -0.00029 -0.00029 -0.60002 D6 2.91435 0.00002 0.00000 -0.00018 -0.00018 2.91417 D7 -0.00313 0.00001 0.00000 0.00112 0.00112 -0.00201 D8 -2.10048 0.00003 0.00000 0.00147 0.00147 -2.09900 D9 2.16689 0.00003 0.00000 0.00146 0.00146 2.16835 D10 -2.17343 -0.00001 0.00000 0.00088 0.00088 -2.17254 D11 2.01241 0.00001 0.00000 0.00124 0.00124 2.01365 D12 -0.00341 0.00001 0.00000 0.00123 0.00123 -0.00219 D13 2.09372 -0.00001 0.00000 0.00094 0.00094 2.09466 D14 -0.00363 0.00001 0.00000 0.00129 0.00129 -0.00234 D15 -2.01945 0.00002 0.00000 0.00128 0.00128 -2.01817 D16 -1.12947 0.00003 0.00000 -0.00044 -0.00044 -1.12991 D17 -3.07209 0.00002 0.00000 0.00021 0.00021 -3.07188 D18 0.60128 0.00003 0.00000 -0.00036 -0.00036 0.60091 D19 1.63964 -0.00001 0.00000 -0.00058 -0.00058 1.63906 D20 -0.30298 -0.00001 0.00000 0.00007 0.00007 -0.30291 D21 -2.91280 0.00000 0.00000 -0.00051 -0.00051 -2.91330 D22 -0.00252 0.00001 0.00000 0.00095 0.00095 -0.00157 D23 2.09369 0.00002 0.00000 0.00131 0.00131 2.09500 D24 -2.17360 0.00001 0.00000 0.00122 0.00122 -2.17238 D25 2.16849 0.00000 0.00000 0.00066 0.00066 2.16915 D26 -2.01848 0.00001 0.00000 0.00102 0.00102 -2.01747 D27 -0.00259 0.00001 0.00000 0.00093 0.00093 -0.00166 D28 -2.09886 -0.00001 0.00000 0.00063 0.00063 -2.09824 D29 -0.00265 0.00001 0.00000 0.00099 0.00099 -0.00167 D30 2.01324 0.00000 0.00000 0.00090 0.00090 2.01414 D31 1.13141 -0.00002 0.00000 -0.00037 -0.00037 1.13104 D32 -1.63828 0.00002 0.00000 0.00004 0.00004 -1.63824 D33 -0.59953 -0.00004 0.00000 -0.00032 -0.00032 -0.59985 D34 2.91397 0.00001 0.00000 0.00008 0.00008 2.91406 D35 3.07360 -0.00003 0.00000 -0.00084 -0.00084 3.07277 D36 0.30392 0.00001 0.00000 -0.00043 -0.00043 0.30349 D37 -1.12865 0.00002 0.00000 -0.00063 -0.00063 -1.12929 D38 0.60252 -0.00001 0.00000 -0.00068 -0.00068 0.60184 D39 -3.06982 -0.00003 0.00000 -0.00088 -0.00088 -3.07070 D40 1.64100 -0.00002 0.00000 -0.00098 -0.00098 1.64002 D41 -2.91102 -0.00004 0.00000 -0.00103 -0.00103 -2.91205 D42 -0.30017 -0.00006 0.00000 -0.00123 -0.00123 -0.30140 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-2.904300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717706 -0.072002 -0.617170 2 6 0 2.003191 0.334125 0.493163 3 6 0 0.755515 -0.184010 0.782019 4 6 0 -0.449557 0.484209 -0.855002 5 6 0 0.437393 1.203844 -1.632138 6 6 0 1.513014 0.599521 -2.253637 7 1 0 3.655846 0.397770 -0.846368 8 1 0 2.258270 1.285654 0.926905 9 1 0 0.490786 2.266567 -1.469708 10 1 0 1.403755 -0.404643 -2.619260 11 1 0 2.218846 1.200187 -2.796179 12 1 0 2.636049 -1.092980 -0.941099 13 1 0 0.200954 0.201020 1.617210 14 1 0 0.553467 -1.212076 0.544834 15 1 0 -0.679310 -0.527737 -1.132842 16 1 0 -1.237421 0.996614 -0.335350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.412565 1.381520 0.000000 4 C 3.224515 2.802865 2.139755 0.000000 5 C 2.803172 2.779396 2.802765 1.381483 0.000000 6 C 2.140152 2.802788 3.225357 2.412708 1.381459 7 H 1.073929 2.128301 3.376690 4.106323 3.409638 8 H 2.106770 1.076385 2.106935 3.339137 3.141813 9 H 3.339895 3.142382 3.338514 2.106872 1.076389 10 H 2.417743 3.254579 3.469523 2.708769 2.120258 11 H 2.572043 3.408276 4.106195 3.376562 2.128047 12 H 1.074241 2.119964 2.707724 3.466396 3.253771 13 H 3.376543 2.128205 1.073933 2.572002 3.408787 14 H 2.708127 2.120167 1.074244 2.417226 3.254129 15 H 3.466026 3.253078 2.417346 1.074251 2.120070 16 H 4.106628 3.409823 2.571804 1.073931 2.128287 6 7 8 9 10 6 C 0.000000 7 H 2.571544 0.000000 8 H 3.337968 2.426119 0.000000 9 H 2.106783 3.728077 3.135273 0.000000 10 H 1.074226 2.976395 4.020272 3.048006 0.000000 11 H 1.073942 2.551589 3.724273 2.425466 1.808633 12 H 2.418372 1.808673 3.047959 4.020962 2.192847 13 H 4.106551 4.247848 2.426006 3.725527 4.445362 14 H 3.469014 3.761888 3.048112 4.020356 3.374379 15 H 2.707984 4.442096 4.019991 3.048071 2.561982 16 H 3.376744 4.956189 3.727826 2.426159 3.762390 11 12 13 14 15 11 H 0.000000 12 H 2.978925 0.000000 13 H 4.954617 3.761525 0.000000 14 H 4.444645 2.561119 1.808617 0.000000 15 H 3.761878 3.368660 2.978043 2.191497 0.000000 16 H 4.247694 4.442646 2.552329 2.976629 1.808626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069106 1.206890 -0.179267 2 6 0 1.389611 0.001340 0.414227 3 6 0 1.070954 -1.205673 -0.177529 4 6 0 -1.068800 -1.206997 -0.179232 5 6 0 -1.389785 -0.001322 0.413906 6 6 0 -1.071045 1.205710 -0.177624 7 1 0 1.274418 2.125166 0.338363 8 1 0 1.567105 0.002326 1.475876 9 1 0 -1.568166 -0.002132 1.475411 10 1 0 -1.097905 1.281482 -1.248838 11 1 0 -1.277166 2.122535 0.342277 12 1 0 1.094941 1.280190 -1.250693 13 1 0 1.277513 -2.122679 0.341859 14 1 0 1.097658 -1.280927 -1.248801 15 1 0 -1.093838 -1.280496 -1.250673 16 1 0 -1.274812 -2.125156 0.338329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351257 3.7587958 2.3803768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8339935231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 -0.000013 0.000232 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802162 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000005327 0.000082487 0.000045838 2 6 0.000048668 -0.000133203 0.000020271 3 6 -0.000010761 0.000076118 -0.000016018 4 6 0.000031914 0.000031386 0.000035753 5 6 -0.000050176 -0.000065047 -0.000124320 6 6 -0.000003830 0.000082177 0.000022283 7 1 0.000011737 -0.000013822 0.000027094 8 1 -0.000035880 -0.000004723 -0.000032256 9 1 0.000027414 -0.000037067 0.000057831 10 1 0.000000788 -0.000016064 0.000029254 11 1 -0.000021145 -0.000016495 -0.000040498 12 1 -0.000003695 0.000005282 -0.000025956 13 1 0.000001754 -0.000012182 0.000010853 14 1 0.000021110 -0.000001173 0.000019475 15 1 -0.000019698 0.000017893 -0.000023081 16 1 -0.000003526 0.000004433 -0.000006524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133203 RMS 0.000041797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056382 RMS 0.000019245 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12100 0.00200 0.01360 0.01652 0.01979 Eigenvalues --- 0.02077 0.03203 0.04132 0.05224 0.05707 Eigenvalues --- 0.06294 0.06462 0.06602 0.06730 0.07304 Eigenvalues --- 0.07830 0.07884 0.08202 0.08293 0.08710 Eigenvalues --- 0.09489 0.10225 0.12515 0.14981 0.15054 Eigenvalues --- 0.15907 0.19230 0.24362 0.36030 0.36031 Eigenvalues --- 0.36042 0.36054 0.36056 0.36059 0.36148 Eigenvalues --- 0.36365 0.36390 0.37355 0.39359 0.39752 Eigenvalues --- 0.41624 0.551171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60656 -0.54043 0.17568 0.17020 -0.16680 R10 D34 D5 D38 A25 1 -0.16678 0.10917 -0.10857 0.10712 0.10463 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06393 0.17568 -0.00003 -0.12100 2 R2 -0.57727 -0.54043 0.00004 0.00200 3 R3 0.00413 -0.00045 -0.00001 0.01360 4 R4 0.00339 0.00798 0.00001 0.01652 5 R5 -0.06472 -0.16680 -0.00001 0.01979 6 R6 0.00001 0.01774 0.00002 0.02077 7 R7 0.57347 0.60656 0.00004 0.03203 8 R8 -0.00419 -0.00577 0.00000 0.04132 9 R9 -0.00349 -0.00492 0.00000 0.05224 10 R10 -0.06418 -0.16678 -0.00001 0.05707 11 R11 -0.00347 -0.00476 0.00000 0.06294 12 R12 -0.00422 -0.00629 0.00000 0.06462 13 R13 0.06402 0.17020 0.00000 0.06602 14 R14 -0.00001 0.01773 -0.00002 0.06730 15 R15 0.00340 0.00667 0.00000 0.07304 16 R16 0.00410 0.00039 0.00000 0.07830 17 A1 0.10872 0.10388 0.00001 0.07884 18 A2 -0.05320 -0.05215 -0.00002 0.08202 19 A3 -0.02746 -0.01485 0.00000 0.08293 20 A4 0.05387 -0.01104 0.00001 0.08710 21 A5 0.01570 0.08141 0.00000 0.09489 22 A6 -0.01121 -0.02131 -0.00001 0.10225 23 A7 -0.00021 -0.02441 0.00009 0.12515 24 A8 -0.00985 0.00760 -0.00001 0.14981 25 A9 0.00964 0.00939 0.00001 0.15054 26 A10 -0.10562 -0.09011 -0.00001 0.15907 27 A11 0.05309 0.04990 -0.00001 0.19230 28 A12 0.02791 0.01453 0.00011 0.24362 29 A13 -0.05451 0.00073 0.00000 0.36030 30 A14 -0.01853 -0.06292 0.00000 0.36031 31 A15 0.01103 0.01266 0.00000 0.36042 32 A16 -0.10661 -0.09109 -0.00001 0.36054 33 A17 -0.00107 -0.07234 0.00000 0.36056 34 A18 -0.03707 0.02367 -0.00001 0.36059 35 A19 0.01334 0.00717 0.00000 0.36148 36 A20 0.03865 0.04556 0.00000 0.36365 37 A21 0.02383 0.01794 0.00001 0.36390 38 A22 -0.00016 -0.02284 -0.00005 0.37355 39 A23 0.00971 0.01025 0.00000 0.39359 40 A24 -0.01002 0.00434 -0.00001 0.39752 41 A25 0.10874 0.10463 0.00000 0.41624 42 A26 0.01589 0.08369 -0.00006 0.55117 43 A27 0.05349 -0.01755 0.000001000.00000 44 A28 -0.02773 -0.01246 0.000001000.00000 45 A29 -0.05289 -0.05194 0.000001000.00000 46 A30 -0.01122 -0.02215 0.000001000.00000 47 D1 0.05136 0.04525 0.000001000.00000 48 D2 0.05069 0.06534 0.000001000.00000 49 D3 0.16954 0.07971 0.000001000.00000 50 D4 0.16887 0.09980 0.000001000.00000 51 D5 -0.02309 -0.10857 0.000001000.00000 52 D6 -0.02376 -0.08848 0.000001000.00000 53 D7 -0.00016 0.00431 0.000001000.00000 54 D8 0.00605 -0.02433 0.000001000.00000 55 D9 0.00751 -0.01858 0.000001000.00000 56 D10 -0.00752 0.02504 0.000001000.00000 57 D11 -0.00132 -0.00359 0.000001000.00000 58 D12 0.00015 0.00215 0.000001000.00000 59 D13 -0.00609 0.02970 0.000001000.00000 60 D14 0.00012 0.00106 0.000001000.00000 61 D15 0.00158 0.00681 0.000001000.00000 62 D16 0.05703 0.04835 0.000001000.00000 63 D17 0.17387 0.08699 0.000001000.00000 64 D18 -0.01880 -0.07540 0.000001000.00000 65 D19 0.05374 0.02789 0.000001000.00000 66 D20 0.17059 0.06654 0.000001000.00000 67 D21 -0.02208 -0.09585 0.000001000.00000 68 D22 0.00006 0.00570 0.000001000.00000 69 D23 -0.00405 -0.02287 0.000001000.00000 70 D24 0.01571 -0.01813 0.000001000.00000 71 D25 -0.00666 0.02500 0.000001000.00000 72 D26 -0.01078 -0.00357 0.000001000.00000 73 D27 0.00898 0.00117 0.000001000.00000 74 D28 -0.00612 0.02371 0.000001000.00000 75 D29 -0.01023 -0.00486 0.000001000.00000 76 D30 0.00953 -0.00012 0.000001000.00000 77 D31 -0.05671 -0.05243 0.000001000.00000 78 D32 -0.05327 -0.02877 0.000001000.00000 79 D33 0.00375 0.08551 0.000001000.00000 80 D34 0.00719 0.10917 0.000001000.00000 81 D35 -0.15943 -0.06528 0.000001000.00000 82 D36 -0.15599 -0.04163 0.000001000.00000 83 D37 -0.05183 -0.05071 0.000001000.00000 84 D38 0.02282 0.10712 0.000001000.00000 85 D39 -0.16964 -0.07763 0.000001000.00000 86 D40 -0.05127 -0.07317 0.000001000.00000 87 D41 0.02338 0.08467 0.000001000.00000 88 D42 -0.16908 -0.10009 0.000001000.00000 RFO step: Lambda0=8.526247521D-09 Lambda=-8.55687588D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224481 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 -0.00004 0.00000 0.00002 0.00002 2.61052 R2 4.04430 0.00004 0.00000 -0.00004 -0.00004 4.04426 R3 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.03002 0.00000 0.00000 0.00006 0.00006 2.03008 R5 2.61069 -0.00003 0.00000 -0.00027 -0.00027 2.61043 R6 2.03407 -0.00003 0.00000 -0.00006 -0.00006 2.03401 R7 4.04355 0.00002 0.00000 0.00033 0.00033 4.04388 R8 2.02944 0.00000 0.00000 0.00002 0.00002 2.02946 R9 2.03003 -0.00001 0.00000 -0.00006 -0.00006 2.02996 R10 2.61062 -0.00003 0.00000 -0.00015 -0.00015 2.61048 R11 2.03004 -0.00001 0.00000 -0.00009 -0.00009 2.02995 R12 2.02943 0.00000 0.00000 0.00003 0.00003 2.02946 R13 2.61058 -0.00004 0.00000 -0.00013 -0.00013 2.61045 R14 2.03408 -0.00003 0.00000 -0.00007 -0.00007 2.03401 R15 2.02999 0.00000 0.00000 0.00011 0.00011 2.03011 R16 2.02946 0.00000 0.00000 -0.00004 -0.00004 2.02942 A1 1.80411 0.00000 0.00000 0.00029 0.00029 1.80439 A2 2.08837 0.00000 0.00000 -0.00049 -0.00049 2.08788 A3 2.07427 0.00000 0.00000 0.00050 0.00050 2.07477 A4 1.76326 0.00003 0.00000 0.00074 0.00074 1.76401 A5 1.59565 -0.00002 0.00000 -0.00080 -0.00080 1.59485 A6 2.00181 0.00000 0.00000 -0.00013 -0.00013 2.00168 A7 2.12341 0.00006 0.00000 0.00039 0.00038 2.12380 A8 2.05015 -0.00002 0.00000 -0.00011 -0.00011 2.05004 A9 2.05027 -0.00004 0.00000 -0.00048 -0.00047 2.04979 A10 1.80445 0.00000 0.00000 -0.00019 -0.00019 1.80427 A11 2.08805 0.00000 0.00000 0.00028 0.00028 2.08834 A12 2.07444 -0.00001 0.00000 -0.00035 -0.00035 2.07410 A13 1.76420 0.00001 0.00000 -0.00034 -0.00034 1.76385 A14 1.59482 0.00001 0.00000 0.00065 0.00065 1.59547 A15 2.00171 0.00000 0.00000 0.00000 0.00000 2.00171 A16 1.80438 0.00000 0.00000 0.00015 0.00015 1.80453 A17 1.59494 0.00002 0.00000 0.00013 0.00013 1.59508 A18 1.76397 0.00001 0.00000 0.00030 0.00030 1.76427 A19 2.07433 -0.00001 0.00000 -0.00003 -0.00003 2.07430 A20 2.08824 0.00000 0.00000 -0.00023 -0.00023 2.08802 A21 2.00171 0.00000 0.00000 -0.00003 -0.00003 2.00168 A22 2.12362 0.00006 0.00000 0.00007 0.00007 2.12369 A23 2.05021 -0.00004 0.00000 -0.00037 -0.00037 2.04985 A24 2.05010 -0.00003 0.00000 0.00001 0.00001 2.05011 A25 1.80445 -0.00001 0.00000 -0.00020 -0.00021 1.80425 A26 1.59500 -0.00001 0.00000 0.00021 0.00021 1.59520 A27 1.76382 0.00003 0.00000 -0.00023 -0.00023 1.76360 A28 2.07471 0.00000 0.00000 -0.00028 -0.00028 2.07443 A29 2.08787 0.00000 0.00000 0.00040 0.00040 2.08827 A30 2.00174 0.00000 0.00000 -0.00002 -0.00002 2.00172 D1 1.13153 -0.00003 0.00000 -0.00207 -0.00207 1.12946 D2 -1.63747 0.00000 0.00000 -0.00137 -0.00137 -1.63884 D3 3.07224 0.00000 0.00000 -0.00117 -0.00117 3.07106 D4 0.30324 0.00003 0.00000 -0.00048 -0.00048 0.30277 D5 -0.60002 0.00000 0.00000 -0.00145 -0.00145 -0.60147 D6 2.91417 0.00002 0.00000 -0.00075 -0.00075 2.91342 D7 -0.00201 0.00001 0.00000 0.00377 0.00377 0.00176 D8 -2.09900 0.00001 0.00000 0.00403 0.00403 -2.09497 D9 2.16835 0.00001 0.00000 0.00403 0.00403 2.17238 D10 -2.17254 0.00000 0.00000 0.00388 0.00388 -2.16866 D11 2.01365 0.00001 0.00000 0.00415 0.00415 2.01780 D12 -0.00219 0.00001 0.00000 0.00415 0.00415 0.00196 D13 2.09466 0.00000 0.00000 0.00411 0.00411 2.09876 D14 -0.00234 0.00001 0.00000 0.00437 0.00437 0.00203 D15 -2.01817 0.00001 0.00000 0.00437 0.00437 -2.01380 D16 -1.12991 0.00002 0.00000 -0.00120 -0.00119 -1.13111 D17 -3.07188 0.00001 0.00000 -0.00077 -0.00077 -3.07265 D18 0.60091 0.00003 0.00000 -0.00065 -0.00065 0.60027 D19 1.63906 0.00000 0.00000 -0.00182 -0.00182 1.63724 D20 -0.30291 -0.00002 0.00000 -0.00139 -0.00139 -0.30430 D21 -2.91330 0.00001 0.00000 -0.00127 -0.00127 -2.91457 D22 -0.00157 0.00000 0.00000 0.00323 0.00323 0.00166 D23 2.09500 0.00000 0.00000 0.00326 0.00326 2.09826 D24 -2.17238 0.00000 0.00000 0.00330 0.00330 -2.16908 D25 2.16915 0.00001 0.00000 0.00332 0.00332 2.17247 D26 -2.01747 0.00000 0.00000 0.00336 0.00336 -2.01411 D27 -0.00166 0.00000 0.00000 0.00339 0.00339 0.00173 D28 -2.09824 0.00001 0.00000 0.00343 0.00343 -2.09480 D29 -0.00167 0.00000 0.00000 0.00347 0.00347 0.00180 D30 2.01414 0.00001 0.00000 0.00350 0.00350 2.01764 D31 1.13104 -0.00002 0.00000 -0.00152 -0.00152 1.12952 D32 -1.63824 0.00001 0.00000 -0.00066 -0.00066 -1.63890 D33 -0.59985 -0.00004 0.00000 -0.00176 -0.00176 -0.60161 D34 2.91406 -0.00001 0.00000 -0.00090 -0.00090 2.91316 D35 3.07277 -0.00001 0.00000 -0.00115 -0.00115 3.07161 D36 0.30349 0.00002 0.00000 -0.00028 -0.00028 0.30320 D37 -1.12929 0.00002 0.00000 -0.00180 -0.00180 -1.13108 D38 0.60184 -0.00001 0.00000 -0.00177 -0.00177 0.60007 D39 -3.07070 -0.00001 0.00000 -0.00156 -0.00156 -3.07226 D40 1.64002 -0.00002 0.00000 -0.00274 -0.00274 1.63727 D41 -2.91205 -0.00004 0.00000 -0.00271 -0.00271 -2.91476 D42 -0.30140 -0.00004 0.00000 -0.00251 -0.00251 -0.30391 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007189 0.001800 NO RMS Displacement 0.002245 0.001200 NO Predicted change in Energy=-4.236670D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718422 -0.070380 -0.616911 2 6 0 2.002810 0.333853 0.493421 3 6 0 0.755532 -0.185404 0.781302 4 6 0 -0.449773 0.485794 -0.854556 5 6 0 0.437748 1.203766 -1.632442 6 6 0 1.512472 0.597840 -2.253776 7 1 0 3.655696 0.401574 -0.845169 8 1 0 2.256352 1.285421 0.927892 9 1 0 0.492733 2.266368 -1.469999 10 1 0 1.402235 -0.407116 -2.617095 11 1 0 2.218225 1.196808 -2.798256 12 1 0 2.639314 -1.091338 -0.941636 13 1 0 0.200459 0.197753 1.617030 14 1 0 0.554470 -1.213229 0.542395 15 1 0 -0.682001 -0.525503 -1.132505 16 1 0 -1.236188 0.999856 -0.334316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381427 0.000000 3 C 2.412709 1.381378 0.000000 4 C 3.225409 2.802729 2.139929 0.000000 5 C 2.802896 2.779471 2.803023 1.381406 0.000000 6 C 2.140131 2.803072 3.224613 2.412628 1.381388 7 H 1.073930 2.128014 3.376522 4.106343 3.408592 8 H 2.106685 1.076351 2.106484 3.337609 3.141544 9 H 3.337940 3.141650 3.338952 2.106545 1.076352 10 H 2.417949 3.253465 3.466480 2.708093 2.120075 11 H 2.571814 3.409725 4.106484 3.376643 2.128207 12 H 1.074272 2.120305 2.708849 3.469494 3.254475 13 H 3.376762 2.128260 1.073945 2.571868 3.409902 14 H 2.707912 2.119800 1.074210 2.417987 3.253523 15 H 3.469273 3.254280 2.417607 1.074201 2.119941 16 H 4.106605 3.408785 2.572235 1.073945 2.128091 6 7 8 9 10 6 C 0.000000 7 H 2.572179 0.000000 8 H 3.339033 2.425510 0.000000 9 H 2.106694 3.724541 3.134085 0.000000 10 H 1.074286 2.978555 4.020091 3.048039 0.000000 11 H 1.073922 2.552110 3.727396 2.426015 1.808654 12 H 2.417604 1.808626 3.048078 4.020096 2.192188 13 H 4.106651 4.247662 2.425825 3.727511 4.442741 14 H 3.466456 3.761719 3.047665 4.020092 3.369111 15 H 2.708295 4.444958 4.019776 3.047696 2.561653 16 H 3.376548 4.954739 3.724587 2.425488 3.761905 11 12 13 14 15 11 H 0.000000 12 H 2.976570 0.000000 13 H 4.956232 3.762518 0.000000 14 H 4.442557 2.561987 1.808600 0.000000 15 H 3.761967 3.374572 2.976874 2.192515 0.000000 16 H 4.247677 4.445385 2.552464 2.978729 1.808577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071062 1.205749 -0.177536 2 6 0 1.389721 -0.001310 0.413909 3 6 0 1.068987 -1.206959 -0.179171 4 6 0 -1.070941 -1.205700 -0.177591 5 6 0 -1.389749 0.001257 0.413933 6 6 0 -1.069069 1.206927 -0.179157 7 1 0 1.277378 2.122531 0.342339 8 1 0 1.566977 -0.002329 1.475564 9 1 0 -1.567105 0.001942 1.475573 10 1 0 -1.094435 1.280631 -1.250611 11 1 0 -1.274728 2.125019 0.338644 12 1 0 1.097752 1.281604 -1.248794 13 1 0 1.274876 -2.125128 0.338450 14 1 0 1.094657 -1.280381 -1.250561 15 1 0 -1.097857 -1.281019 -1.248810 16 1 0 -1.277584 -2.122655 0.341881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352080 3.7587754 2.3802922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8361087157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000035 0.000777 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802334 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000014932 0.000020820 -0.000002020 2 6 0.000051708 -0.000008442 0.000006279 3 6 -0.000065502 -0.000006024 0.000001331 4 6 -0.000040521 -0.000027414 0.000057358 5 6 0.000013778 0.000014703 -0.000048471 6 6 0.000012985 0.000015116 -0.000010628 7 1 0.000017927 -0.000020601 0.000000180 8 1 0.000018589 0.000016508 -0.000013774 9 1 0.000028839 0.000010403 -0.000006988 10 1 -0.000004443 0.000032694 0.000004033 11 1 -0.000004744 0.000006658 -0.000011731 12 1 -0.000014207 0.000022977 0.000027344 13 1 0.000013247 0.000004981 -0.000008819 14 1 -0.000032431 -0.000032597 0.000001057 15 1 -0.000009658 -0.000039508 0.000009313 16 1 -0.000000498 -0.000010275 -0.000004464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065502 RMS 0.000023413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101717 RMS 0.000019042 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11502 0.00304 0.01333 0.01631 0.01873 Eigenvalues --- 0.02082 0.03002 0.04132 0.05201 0.05637 Eigenvalues --- 0.06292 0.06461 0.06593 0.06722 0.07293 Eigenvalues --- 0.07782 0.07862 0.08183 0.08293 0.08702 Eigenvalues --- 0.09469 0.10261 0.11214 0.14974 0.15060 Eigenvalues --- 0.15900 0.19226 0.23243 0.36030 0.36031 Eigenvalues --- 0.36039 0.36054 0.36056 0.36059 0.36148 Eigenvalues --- 0.36365 0.36398 0.37206 0.39358 0.39759 Eigenvalues --- 0.41627 0.551871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59481 -0.54757 0.17529 0.16983 -0.16580 R10 D38 D5 D34 D41 1 -0.16550 0.12208 -0.11307 0.10781 0.10687 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06396 0.17529 -0.00006 -0.11502 2 R2 -0.57724 -0.54757 -0.00002 0.00304 3 R3 0.00413 -0.00029 0.00000 0.01333 4 R4 0.00339 0.00775 0.00000 0.01631 5 R5 -0.06470 -0.16580 -0.00001 0.01873 6 R6 0.00001 0.01697 0.00000 0.02082 7 R7 0.57351 0.59481 -0.00002 0.03002 8 R8 -0.00418 -0.00585 0.00000 0.04132 9 R9 -0.00349 -0.00502 0.00001 0.05201 10 R10 -0.06419 -0.16550 -0.00002 0.05637 11 R11 -0.00347 -0.00488 0.00001 0.06292 12 R12 -0.00422 -0.00639 0.00000 0.06461 13 R13 0.06399 0.16983 -0.00001 0.06593 14 R14 -0.00001 0.01692 0.00003 0.06722 15 R15 0.00341 0.00639 -0.00001 0.07293 16 R16 0.00410 0.00059 0.00003 0.07782 17 A1 0.10869 0.10313 0.00001 0.07862 18 A2 -0.05323 -0.05335 0.00002 0.08183 19 A3 -0.02748 -0.01288 0.00000 0.08293 20 A4 0.05390 -0.01881 0.00000 0.08702 21 A5 0.01570 0.08883 -0.00003 0.09469 22 A6 -0.01121 -0.02129 0.00002 0.10261 23 A7 -0.00040 -0.02653 0.00001 0.11214 24 A8 -0.00974 0.00710 0.00000 0.14974 25 A9 0.00972 0.01145 -0.00005 0.15060 26 A10 -0.10568 -0.08999 -0.00001 0.15900 27 A11 0.05313 0.05399 0.00000 0.19226 28 A12 0.02788 0.00920 0.00001 0.23243 29 A13 -0.05453 0.00691 0.00001 0.36030 30 A14 -0.01847 -0.06671 -0.00001 0.36031 31 A15 0.01105 0.01227 0.00004 0.36039 32 A16 -0.10662 -0.09041 0.00004 0.36054 33 A17 -0.00107 -0.07798 0.00000 0.36056 34 A18 -0.03707 0.03242 0.00002 0.36059 35 A19 0.01343 0.00352 -0.00003 0.36148 36 A20 0.03863 0.04753 0.00000 0.36365 37 A21 0.02386 0.01745 -0.00001 0.36398 38 A22 0.00005 -0.02018 0.00000 0.37206 39 A23 0.00960 0.01142 -0.00001 0.39358 40 A24 -0.01011 0.00283 0.00009 0.39759 41 A25 0.10872 0.10466 -0.00001 0.41627 42 A26 0.01591 0.09035 0.00008 0.55187 43 A27 0.05348 -0.02529 0.000001000.00000 44 A28 -0.02768 -0.00736 0.000001000.00000 45 A29 -0.05291 -0.05591 0.000001000.00000 46 A30 -0.01121 -0.02230 0.000001000.00000 47 D1 0.05143 0.04984 0.000001000.00000 48 D2 0.05072 0.07112 0.000001000.00000 49 D3 0.16956 0.07346 0.000001000.00000 50 D4 0.16885 0.09474 0.000001000.00000 51 D5 -0.02306 -0.11307 0.000001000.00000 52 D6 -0.02377 -0.09180 0.000001000.00000 53 D7 0.00001 -0.00201 0.000001000.00000 54 D8 0.00615 -0.03787 0.000001000.00000 55 D9 0.00760 -0.03254 0.000001000.00000 56 D10 -0.00747 0.02355 0.000001000.00000 57 D11 -0.00132 -0.01230 0.000001000.00000 58 D12 0.00013 -0.00698 0.000001000.00000 59 D13 -0.00602 0.02738 0.000001000.00000 60 D14 0.00012 -0.00847 0.000001000.00000 61 D15 0.00157 -0.00315 0.000001000.00000 62 D16 0.05690 0.04617 0.000001000.00000 63 D17 0.17381 0.07512 0.000001000.00000 64 D18 -0.01886 -0.08372 0.000001000.00000 65 D19 0.05365 0.02401 0.000001000.00000 66 D20 0.17057 0.05296 0.000001000.00000 67 D21 -0.02211 -0.10588 0.000001000.00000 68 D22 -0.00008 0.00627 0.000001000.00000 69 D23 -0.00413 -0.02765 0.000001000.00000 70 D24 0.01565 -0.02367 0.000001000.00000 71 D25 -0.00671 0.03277 0.000001000.00000 72 D26 -0.01076 -0.00115 0.000001000.00000 73 D27 0.00901 0.00283 0.000001000.00000 74 D28 -0.00617 0.03097 0.000001000.00000 75 D29 -0.01022 -0.00296 0.000001000.00000 76 D30 0.00956 0.00102 0.000001000.00000 77 D31 -0.05670 -0.05459 0.000001000.00000 78 D32 -0.05325 -0.03763 0.000001000.00000 79 D33 0.00374 0.09086 0.000001000.00000 80 D34 0.00719 0.10781 0.000001000.00000 81 D35 -0.15941 -0.05511 0.000001000.00000 82 D36 -0.15597 -0.03816 0.000001000.00000 83 D37 -0.05185 -0.04532 0.000001000.00000 84 D38 0.02279 0.12208 0.000001000.00000 85 D39 -0.16968 -0.06078 0.000001000.00000 86 D40 -0.05128 -0.06052 0.000001000.00000 87 D41 0.02336 0.10687 0.000001000.00000 88 D42 -0.16911 -0.07599 0.000001000.00000 RFO step: Lambda0=2.983667512D-08 Lambda=-3.37396871D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102243 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00001 0.00000 0.00003 0.00003 2.61054 R2 4.04426 0.00003 0.00000 -0.00021 -0.00021 4.04405 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03008 -0.00003 0.00000 -0.00005 -0.00005 2.03003 R5 2.61043 0.00008 0.00000 0.00014 0.00014 2.61057 R6 2.03401 0.00001 0.00000 0.00004 0.00004 2.03405 R7 4.04388 -0.00002 0.00000 0.00012 0.00012 4.04400 R8 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 2.02996 0.00004 0.00000 0.00008 0.00008 2.03004 R10 2.61048 0.00010 0.00000 0.00010 0.00010 2.61058 R11 2.02995 0.00004 0.00000 0.00009 0.00009 2.03004 R12 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R13 2.61045 -0.00001 0.00000 0.00010 0.00010 2.61055 R14 2.03401 0.00001 0.00000 0.00004 0.00004 2.03405 R15 2.03011 -0.00003 0.00000 -0.00008 -0.00008 2.03003 R16 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 A1 1.80439 0.00000 0.00000 -0.00001 -0.00001 1.80438 A2 2.08788 0.00001 0.00000 0.00024 0.00024 2.08811 A3 2.07477 -0.00001 0.00000 -0.00039 -0.00039 2.07438 A4 1.76401 0.00001 0.00000 0.00004 0.00004 1.76405 A5 1.59485 0.00000 0.00000 0.00029 0.00029 1.59514 A6 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00166 A7 2.12380 0.00001 0.00000 0.00000 0.00000 2.12380 A8 2.05004 -0.00003 0.00000 -0.00015 -0.00015 2.04989 A9 2.04979 0.00002 0.00000 0.00012 0.00012 2.04991 A10 1.80427 0.00000 0.00000 0.00012 0.00012 1.80438 A11 2.08834 -0.00001 0.00000 -0.00025 -0.00025 2.08809 A12 2.07410 0.00002 0.00000 0.00033 0.00033 2.07443 A13 1.76385 0.00000 0.00000 0.00011 0.00011 1.76396 A14 1.59547 -0.00001 0.00000 -0.00032 -0.00032 1.59515 A15 2.00171 0.00000 0.00000 -0.00003 -0.00003 2.00167 A16 1.80453 -0.00001 0.00000 -0.00011 -0.00011 1.80442 A17 1.59508 -0.00001 0.00000 0.00000 0.00000 1.59508 A18 1.76427 0.00000 0.00000 -0.00027 -0.00027 1.76400 A19 2.07430 0.00002 0.00000 0.00013 0.00013 2.07443 A20 2.08802 0.00000 0.00000 0.00008 0.00008 2.08809 A21 2.00168 -0.00001 0.00000 -0.00001 -0.00002 2.00166 A22 2.12369 0.00002 0.00000 0.00007 0.00007 2.12376 A23 2.04985 0.00002 0.00000 0.00008 0.00008 2.04992 A24 2.05011 -0.00003 0.00000 -0.00021 -0.00021 2.04990 A25 1.80425 0.00000 0.00000 0.00016 0.00016 1.80441 A26 1.59520 0.00000 0.00000 -0.00008 -0.00008 1.59512 A27 1.76360 0.00001 0.00000 0.00044 0.00044 1.76403 A28 2.07443 -0.00001 0.00000 -0.00008 -0.00008 2.07435 A29 2.08827 0.00001 0.00000 -0.00012 -0.00012 2.08815 A30 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00166 D1 1.12946 0.00000 0.00000 0.00069 0.00069 1.13015 D2 -1.63884 -0.00001 0.00000 0.00076 0.00076 -1.63808 D3 3.07106 0.00001 0.00000 0.00084 0.00084 3.07191 D4 0.30277 0.00001 0.00000 0.00091 0.00091 0.30368 D5 -0.60147 0.00000 0.00000 0.00047 0.00047 -0.60100 D6 2.91342 0.00000 0.00000 0.00054 0.00054 2.91396 D7 0.00176 -0.00001 0.00000 -0.00164 -0.00164 0.00012 D8 -2.09497 0.00001 0.00000 -0.00156 -0.00156 -2.09653 D9 2.17238 0.00000 0.00000 -0.00153 -0.00153 2.17086 D10 -2.16866 -0.00002 0.00000 -0.00191 -0.00191 -2.17057 D11 2.01780 0.00000 0.00000 -0.00183 -0.00183 2.01596 D12 0.00196 -0.00001 0.00000 -0.00180 -0.00180 0.00016 D13 2.09876 -0.00002 0.00000 -0.00196 -0.00196 2.09680 D14 0.00203 -0.00001 0.00000 -0.00188 -0.00188 0.00015 D15 -2.01380 -0.00001 0.00000 -0.00184 -0.00184 -2.01565 D16 -1.13111 0.00001 0.00000 0.00085 0.00085 -1.13026 D17 -3.07265 0.00001 0.00000 0.00075 0.00075 -3.07190 D18 0.60027 0.00000 0.00000 0.00065 0.00065 0.60091 D19 1.63724 0.00000 0.00000 0.00072 0.00072 1.63797 D20 -0.30430 0.00000 0.00000 0.00062 0.00062 -0.30368 D21 -2.91457 -0.00001 0.00000 0.00052 0.00052 -2.91405 D22 0.00166 0.00000 0.00000 -0.00156 -0.00156 0.00010 D23 2.09826 0.00001 0.00000 -0.00144 -0.00144 2.09682 D24 -2.16908 0.00000 0.00000 -0.00149 -0.00149 -2.17057 D25 2.17247 -0.00001 0.00000 -0.00174 -0.00174 2.17074 D26 -2.01411 0.00000 0.00000 -0.00162 -0.00162 -2.01573 D27 0.00173 -0.00001 0.00000 -0.00166 -0.00166 0.00007 D28 -2.09480 -0.00002 0.00000 -0.00183 -0.00183 -2.09663 D29 0.00180 0.00000 0.00000 -0.00171 -0.00171 0.00009 D30 2.01764 -0.00001 0.00000 -0.00176 -0.00176 2.01588 D31 1.12952 0.00000 0.00000 0.00061 0.00061 1.13012 D32 -1.63890 0.00001 0.00000 0.00082 0.00082 -1.63807 D33 -0.60161 0.00000 0.00000 0.00063 0.00063 -0.60098 D34 2.91316 0.00001 0.00000 0.00085 0.00085 2.91401 D35 3.07161 -0.00001 0.00000 0.00024 0.00024 3.07185 D36 0.30320 0.00000 0.00000 0.00045 0.00045 0.30365 D37 -1.13108 0.00001 0.00000 0.00086 0.00086 -1.13023 D38 0.60007 0.00001 0.00000 0.00083 0.00083 0.60090 D39 -3.07226 -0.00001 0.00000 0.00026 0.00026 -3.07200 D40 1.63727 0.00001 0.00000 0.00070 0.00070 1.63797 D41 -2.91476 0.00001 0.00000 0.00067 0.00067 -2.91409 D42 -0.30391 -0.00001 0.00000 0.00011 0.00011 -0.30380 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003288 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-1.537857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718149 -0.070963 -0.617117 2 6 0 2.003010 0.333850 0.493326 3 6 0 0.755508 -0.184804 0.781674 4 6 0 -0.449765 0.485004 -0.854857 5 6 0 0.437540 1.203727 -1.632385 6 6 0 1.512814 0.598656 -2.253716 7 1 0 3.655980 0.399834 -0.845500 8 1 0 2.257179 1.285472 0.927369 9 1 0 0.492081 2.266314 -1.469556 10 1 0 1.402972 -0.405943 -2.618018 11 1 0 2.218371 1.198384 -2.797640 12 1 0 2.637887 -1.091900 -0.941530 13 1 0 0.200742 0.199434 1.617093 14 1 0 0.553773 -1.212763 0.543726 15 1 0 -0.680998 -0.526604 -1.132697 16 1 0 -1.236738 0.998367 -0.334794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381441 0.000000 3 C 2.412786 1.381452 0.000000 4 C 3.225105 2.802954 2.139990 0.000000 5 C 2.802995 2.779573 2.802999 1.381457 0.000000 6 C 2.140019 2.802972 3.225046 2.412767 1.381441 7 H 1.073935 2.128173 3.376720 4.106640 3.409368 8 H 2.106619 1.076374 2.106645 3.338356 3.141672 9 H 3.338397 3.141692 3.338475 2.106656 1.076373 10 H 2.417749 3.253890 3.467855 2.708350 2.120041 11 H 2.572101 3.409436 4.106661 3.376725 2.128194 12 H 1.074244 2.120057 2.708433 3.468102 3.254030 13 H 3.376706 2.128166 1.073932 2.572012 3.409367 14 H 2.708466 2.120104 1.074251 2.417754 3.253981 15 H 3.468088 3.253956 2.417683 1.074250 2.120109 16 H 4.106617 3.409301 2.572049 1.073933 2.128173 6 7 8 9 10 6 C 0.000000 7 H 2.572113 0.000000 8 H 3.338427 2.425709 0.000000 9 H 2.106629 3.726050 3.134145 0.000000 10 H 1.074245 2.977775 4.019990 3.047892 0.000000 11 H 1.073935 2.552499 3.726229 2.425770 1.808592 12 H 2.417768 1.808593 3.047888 4.020062 2.192296 13 H 4.106590 4.247729 2.425723 3.726161 4.443873 14 H 3.467951 3.762195 3.047942 4.020086 3.371754 15 H 2.708451 4.444114 4.019996 3.047947 2.561966 16 H 3.376695 4.955578 3.725981 2.425735 3.762083 11 12 13 14 15 11 H 0.000000 12 H 2.977673 0.000000 13 H 4.955663 3.762150 0.000000 14 H 4.444012 2.562055 1.808604 0.000000 15 H 3.762175 3.372106 2.977573 2.192229 0.000000 16 H 4.247752 4.444104 2.552353 2.977721 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070098 1.206338 -0.178298 2 6 0 1.389773 -0.000098 0.413900 3 6 0 1.069916 -1.206448 -0.178401 4 6 0 -1.070074 -1.206330 -0.178307 5 6 0 -1.389801 0.000109 0.413896 6 6 0 -1.069921 1.206438 -0.178411 7 1 0 1.276360 2.123781 0.340442 8 1 0 1.567046 -0.000140 1.475576 9 1 0 -1.567100 0.000180 1.475567 10 1 0 -1.095988 1.280937 -1.249753 11 1 0 -1.276139 2.123986 0.340158 12 1 0 1.096308 1.280999 -1.249623 13 1 0 1.276048 -2.123948 0.340283 14 1 0 1.096025 -1.281056 -1.249740 15 1 0 -1.096205 -1.281029 -1.249638 16 1 0 -1.276305 -2.123766 0.340453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349159 3.7587202 2.3801741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8313977305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000001 -0.000350 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802487 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000002061 0.000001724 0.000001670 2 6 0.000003301 -0.000008941 0.000006745 3 6 0.000001449 0.000013925 -0.000006972 4 6 0.000010508 0.000005622 0.000005959 5 6 -0.000005603 -0.000007469 -0.000002835 6 6 -0.000002334 -0.000000387 -0.000000059 7 1 -0.000000020 -0.000000982 0.000002121 8 1 -0.000005632 -0.000001233 -0.000002118 9 1 -0.000001352 -0.000003746 0.000002349 10 1 0.000002413 -0.000002514 -0.000001933 11 1 -0.000001908 0.000001829 0.000001437 12 1 -0.000001052 -0.000001705 -0.000004388 13 1 0.000001583 -0.000004024 0.000005386 14 1 0.000004206 0.000003031 0.000001354 15 1 0.000000500 0.000005186 -0.000004566 16 1 -0.000003997 -0.000000316 -0.000004150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013925 RMS 0.000004425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011465 RMS 0.000002704 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 17 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11084 0.00267 0.01343 0.01661 0.01794 Eigenvalues --- 0.02088 0.03028 0.04130 0.05173 0.05573 Eigenvalues --- 0.06293 0.06460 0.06588 0.06757 0.07308 Eigenvalues --- 0.07749 0.07866 0.08188 0.08293 0.08701 Eigenvalues --- 0.09443 0.10279 0.10867 0.14972 0.15075 Eigenvalues --- 0.15899 0.19223 0.22999 0.36030 0.36031 Eigenvalues --- 0.36040 0.36056 0.36056 0.36061 0.36150 Eigenvalues --- 0.36365 0.36408 0.37182 0.39359 0.39770 Eigenvalues --- 0.41629 0.553471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60465 -0.53949 0.17452 0.16899 -0.16619 R10 D38 D21 D34 D41 1 -0.16568 0.11383 -0.11107 0.10982 0.10394 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06396 0.17452 0.00000 -0.11084 2 R2 -0.57721 -0.53949 0.00000 0.00267 3 R3 0.00413 -0.00047 0.00000 0.01343 4 R4 0.00339 0.00743 0.00000 0.01661 5 R5 -0.06470 -0.16619 0.00000 0.01794 6 R6 0.00001 0.01635 0.00000 0.02088 7 R7 0.57355 0.60465 0.00000 0.03028 8 R8 -0.00418 -0.00601 0.00000 0.04130 9 R9 -0.00349 -0.00532 0.00000 0.05173 10 R10 -0.06417 -0.16568 0.00000 0.05573 11 R11 -0.00347 -0.00517 0.00000 0.06293 12 R12 -0.00421 -0.00660 0.00000 0.06460 13 R13 0.06401 0.16899 0.00000 0.06588 14 R14 -0.00001 0.01620 -0.00001 0.06757 15 R15 0.00341 0.00605 0.00000 0.07308 16 R16 0.00410 0.00039 0.00000 0.07749 17 A1 0.10867 0.10091 0.00000 0.07866 18 A2 -0.05328 -0.05189 0.00000 0.08188 19 A3 -0.02749 -0.01133 0.00000 0.08293 20 A4 0.05390 -0.02106 0.00000 0.08701 21 A5 0.01574 0.08478 0.00000 0.09443 22 A6 -0.01123 -0.02002 -0.00001 0.10279 23 A7 -0.00031 -0.02477 0.00001 0.10867 24 A8 -0.00978 0.00688 0.00000 0.14972 25 A9 0.00968 0.01116 0.00001 0.15075 26 A10 -0.10570 -0.09286 0.00000 0.15899 27 A11 0.05311 0.05707 0.00000 0.19223 28 A12 0.02789 0.00903 0.00000 0.22999 29 A13 -0.05453 0.00496 0.00000 0.36030 30 A14 -0.01843 -0.06924 0.00000 0.36031 31 A15 0.01104 0.01303 0.00000 0.36040 32 A16 -0.10665 -0.09324 0.00000 0.36056 33 A17 -0.00102 -0.07886 0.00000 0.36056 34 A18 -0.03708 0.03076 -0.00001 0.36061 35 A19 0.01339 0.00315 0.00000 0.36150 36 A20 0.03862 0.04972 0.00000 0.36365 37 A21 0.02384 0.01831 0.00000 0.36408 38 A22 -0.00004 -0.01733 0.00000 0.37182 39 A23 0.00964 0.01112 0.00000 0.39359 40 A24 -0.01006 0.00209 -0.00001 0.39770 41 A25 0.10869 0.10194 0.00000 0.41629 42 A26 0.01595 0.08681 -0.00001 0.55347 43 A27 0.05350 -0.02733 0.000001000.00000 44 A28 -0.02773 -0.00562 0.000001000.00000 45 A29 -0.05295 -0.05481 0.000001000.00000 46 A30 -0.01124 -0.02097 0.000001000.00000 47 D1 0.05146 0.05563 0.000001000.00000 48 D2 0.05072 0.07322 0.000001000.00000 49 D3 0.16960 0.07562 0.000001000.00000 50 D4 0.16886 0.09320 0.000001000.00000 51 D5 -0.02301 -0.10159 0.000001000.00000 52 D6 -0.02374 -0.08400 0.000001000.00000 53 D7 -0.00007 -0.00437 0.000001000.00000 54 D8 0.00612 -0.04057 0.000001000.00000 55 D9 0.00757 -0.03559 0.000001000.00000 56 D10 -0.00751 0.02141 0.000001000.00000 57 D11 -0.00132 -0.01479 0.000001000.00000 58 D12 0.00013 -0.00981 0.000001000.00000 59 D13 -0.00607 0.02513 0.000001000.00000 60 D14 0.00012 -0.01108 0.000001000.00000 61 D15 0.00157 -0.00610 0.000001000.00000 62 D16 0.05686 0.04212 0.000001000.00000 63 D17 0.17377 0.07403 0.000001000.00000 64 D18 -0.01890 -0.09261 0.000001000.00000 65 D19 0.05364 0.02366 0.000001000.00000 66 D20 0.17054 0.05557 0.000001000.00000 67 D21 -0.02213 -0.11107 0.000001000.00000 68 D22 -0.00001 0.00573 0.000001000.00000 69 D23 -0.00409 -0.02930 0.000001000.00000 70 D24 0.01568 -0.02482 0.000001000.00000 71 D25 -0.00670 0.03365 0.000001000.00000 72 D26 -0.01078 -0.00139 0.000001000.00000 73 D27 0.00899 0.00310 0.000001000.00000 74 D28 -0.00615 0.03180 0.000001000.00000 75 D29 -0.01022 -0.00323 0.000001000.00000 76 D30 0.00955 0.00125 0.000001000.00000 77 D31 -0.05661 -0.05022 0.000001000.00000 78 D32 -0.05321 -0.03850 0.000001000.00000 79 D33 0.00382 0.09810 0.000001000.00000 80 D34 0.00722 0.10982 0.000001000.00000 81 D35 -0.15936 -0.05377 0.000001000.00000 82 D36 -0.15596 -0.04205 0.000001000.00000 83 D37 -0.05191 -0.04830 0.000001000.00000 84 D38 0.02274 0.11383 0.000001000.00000 85 D39 -0.16972 -0.05983 0.000001000.00000 86 D40 -0.05131 -0.05819 0.000001000.00000 87 D41 0.02334 0.10394 0.000001000.00000 88 D42 -0.16911 -0.06971 0.000001000.00000 RFO step: Lambda0=5.016576043D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.00000 0.00000 0.00000 0.00000 2.61054 R2 4.04405 0.00000 0.00000 -0.00003 -0.00003 4.04402 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R5 2.61057 -0.00001 0.00000 -0.00001 -0.00001 2.61056 R6 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03405 R7 4.04400 0.00000 0.00000 -0.00006 -0.00006 4.04394 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61058 -0.00001 0.00000 -0.00002 -0.00002 2.61056 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61054 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03405 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80438 0.00000 0.00000 0.00001 0.00001 1.80440 A2 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A3 2.07438 0.00000 0.00000 0.00002 0.00002 2.07440 A4 1.76405 0.00000 0.00000 -0.00001 -0.00001 1.76403 A5 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A8 2.04989 0.00000 0.00000 0.00002 0.00002 2.04991 A9 2.04991 0.00000 0.00000 -0.00003 -0.00003 2.04989 A10 1.80438 0.00000 0.00000 0.00003 0.00003 1.80441 A11 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A12 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A13 1.76396 0.00000 0.00000 0.00008 0.00008 1.76404 A14 1.59515 0.00000 0.00000 0.00000 0.00000 1.59515 A15 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00166 A16 1.80442 0.00000 0.00000 0.00001 0.00001 1.80443 A17 1.59508 0.00000 0.00000 0.00006 0.00006 1.59513 A18 1.76400 0.00000 0.00000 0.00004 0.00004 1.76404 A19 2.07443 0.00000 0.00000 -0.00006 -0.00006 2.07437 A20 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00166 A22 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A23 2.04992 0.00000 0.00000 -0.00002 -0.00002 2.04990 A24 2.04990 0.00000 0.00000 0.00001 0.00001 2.04992 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59512 0.00000 0.00000 -0.00001 -0.00001 1.59511 A27 1.76403 0.00000 0.00000 0.00001 0.00001 1.76405 A28 2.07435 0.00000 0.00000 0.00004 0.00004 2.07439 A29 2.08815 0.00000 0.00000 -0.00004 -0.00004 2.08811 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13015 0.00000 0.00000 0.00003 0.00003 1.13017 D2 -1.63808 0.00000 0.00000 0.00008 0.00008 -1.63800 D3 3.07191 0.00000 0.00000 0.00002 0.00002 3.07192 D4 0.30368 0.00000 0.00000 0.00007 0.00007 0.30375 D5 -0.60100 0.00000 0.00000 0.00002 0.00002 -0.60098 D6 2.91396 0.00000 0.00000 0.00007 0.00007 2.91403 D7 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D8 -2.09653 0.00000 0.00000 -0.00018 -0.00018 -2.09670 D9 2.17086 0.00000 0.00000 -0.00017 -0.00017 2.17069 D10 -2.17057 0.00000 0.00000 -0.00013 -0.00013 -2.17070 D11 2.01596 0.00000 0.00000 -0.00016 -0.00016 2.01580 D12 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00001 D13 2.09680 0.00000 0.00000 -0.00012 -0.00012 2.09669 D14 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D15 -2.01565 0.00000 0.00000 -0.00015 -0.00015 -2.01579 D16 -1.13026 0.00000 0.00000 0.00010 0.00010 -1.13016 D17 -3.07190 0.00000 0.00000 -0.00002 -0.00002 -3.07192 D18 0.60091 0.00000 0.00000 0.00011 0.00011 0.60102 D19 1.63797 0.00000 0.00000 0.00006 0.00006 1.63802 D20 -0.30368 0.00000 0.00000 -0.00006 -0.00006 -0.30374 D21 -2.91405 0.00000 0.00000 0.00006 0.00006 -2.91399 D22 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D23 2.09682 0.00000 0.00000 -0.00018 -0.00018 2.09664 D24 -2.17057 0.00000 0.00000 -0.00017 -0.00017 -2.17074 D25 2.17074 0.00000 0.00000 -0.00009 -0.00009 2.17065 D26 -2.01573 0.00000 0.00000 -0.00014 -0.00014 -2.01586 D27 0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D28 -2.09663 0.00000 0.00000 -0.00010 -0.00010 -2.09673 D29 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00005 D30 2.01588 0.00000 0.00000 -0.00013 -0.00013 2.01575 D31 1.13012 0.00000 0.00000 0.00005 0.00005 1.13017 D32 -1.63807 0.00000 0.00000 0.00007 0.00007 -1.63800 D33 -0.60098 0.00000 0.00000 0.00000 0.00000 -0.60099 D34 2.91401 0.00000 0.00000 0.00002 0.00002 2.91403 D35 3.07185 0.00000 0.00000 0.00011 0.00011 3.07196 D36 0.30365 0.00000 0.00000 0.00013 0.00013 0.30379 D37 -1.13023 0.00000 0.00000 0.00009 0.00009 -1.13014 D38 0.60090 0.00000 0.00000 0.00009 0.00009 0.60099 D39 -3.07200 0.00000 0.00000 0.00008 0.00008 -3.07192 D40 1.63797 0.00000 0.00000 0.00005 0.00005 1.63803 D41 -2.91409 0.00000 0.00000 0.00006 0.00006 -2.91403 D42 -0.30380 0.00000 0.00000 0.00004 0.00004 -0.30376 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.863144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.2252 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.077 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5528 3.2252 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5088 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.077 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3836 64.1323 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.64 121.8678 109.965 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8532 121.8257 109.982 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0723 98.0692 113.8786 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3949 108.8262 115.064 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6867 116.3062 107.7079 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6847 124.8054 124.8261 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4499 119.6745 115.4908 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4514 115.5121 119.6758 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3836 100.0 64.1323 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6387 109.9769 121.8634 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8561 109.9644 121.8272 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0676 113.8962 98.1139 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3954 115.0503 108.8312 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6874 107.7095 116.3089 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3859 100.0 64.1323 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3911 109.4124 108.8262 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.07 108.3374 98.0692 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8561 115.5659 121.8257 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6388 115.3093 121.8678 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6869 107.7079 116.3062 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6827 124.8261 124.8054 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.452 115.4908 119.6745 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4509 119.6758 115.5121 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3849 64.1323 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3937 108.8312 115.0503 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0716 98.1139 113.8962 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8516 121.8272 109.9644 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.642 121.8634 109.9769 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6865 116.3089 107.7095 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7526 95.862 114.65 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8552 -83.0629 -64.3555 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0072 179.1001 -125.2584 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3994 0.1752 55.7361 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4346 -1.0967 -6.8055 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9576 179.9784 174.1891 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.007 -0.0169 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1222 -117.0089 -117.7175 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.381 121.5493 117.2297 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3647 -121.6095 -117.2084 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5061 121.3985 125.0741 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0093 -0.0433 0.0213 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.138 116.9754 117.7446 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0088 -0.0167 0.0271 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.488 -121.4585 -125.0257 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7589 -114.6405 -95.8621 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.007 125.243 -179.1609 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4298 6.7917 1.1022 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8486 64.3246 83.1047 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3995 -55.792 -0.1942 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9627 -174.2432 -179.931 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0058 0.0 -0.0169 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1392 121.7866 116.9754 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3643 -121.0486 -121.6095 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.374 117.2297 121.5493 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4926 -120.9836 -121.4585 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0039 -3.8189 -0.0433 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1283 -117.7175 -117.0089 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0051 4.0691 -0.0167 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5015 121.2339 121.3985 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7514 114.65 95.862 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8547 -64.3555 -83.0629 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4337 -2.6388 -1.0967 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9603 178.3557 179.9784 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.004 -129.452 179.1001 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.398 51.5425 0.1752 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7572 -95.8621 -114.6405 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4288 1.1022 6.7917 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0128 -179.1609 125.243 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.849 83.1047 64.3246 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.965 -179.931 -174.2432 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4065 -0.1942 -55.792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718149 -0.070963 -0.617117 2 6 0 2.003010 0.333850 0.493326 3 6 0 0.755508 -0.184804 0.781674 4 6 0 -0.449765 0.485004 -0.854857 5 6 0 0.437540 1.203727 -1.632385 6 6 0 1.512814 0.598656 -2.253716 7 1 0 3.655980 0.399834 -0.845500 8 1 0 2.257179 1.285472 0.927369 9 1 0 0.492081 2.266314 -1.469556 10 1 0 1.402972 -0.405943 -2.618018 11 1 0 2.218371 1.198384 -2.797640 12 1 0 2.637887 -1.091900 -0.941530 13 1 0 0.200742 0.199434 1.617093 14 1 0 0.553773 -1.212763 0.543726 15 1 0 -0.680998 -0.526604 -1.132697 16 1 0 -1.236738 0.998367 -0.334794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381441 0.000000 3 C 2.412786 1.381452 0.000000 4 C 3.225105 2.802954 2.139990 0.000000 5 C 2.802995 2.779573 2.802999 1.381457 0.000000 6 C 2.140019 2.802972 3.225046 2.412767 1.381441 7 H 1.073935 2.128173 3.376720 4.106640 3.409368 8 H 2.106619 1.076374 2.106645 3.338356 3.141672 9 H 3.338397 3.141692 3.338475 2.106656 1.076373 10 H 2.417749 3.253890 3.467855 2.708350 2.120041 11 H 2.572101 3.409436 4.106661 3.376725 2.128194 12 H 1.074244 2.120057 2.708433 3.468102 3.254030 13 H 3.376706 2.128166 1.073932 2.572012 3.409367 14 H 2.708466 2.120104 1.074251 2.417754 3.253981 15 H 3.468088 3.253956 2.417683 1.074250 2.120109 16 H 4.106617 3.409301 2.572049 1.073933 2.128173 6 7 8 9 10 6 C 0.000000 7 H 2.572113 0.000000 8 H 3.338427 2.425709 0.000000 9 H 2.106629 3.726050 3.134145 0.000000 10 H 1.074245 2.977775 4.019990 3.047892 0.000000 11 H 1.073935 2.552499 3.726229 2.425770 1.808592 12 H 2.417768 1.808593 3.047888 4.020062 2.192296 13 H 4.106590 4.247729 2.425723 3.726161 4.443873 14 H 3.467951 3.762195 3.047942 4.020086 3.371754 15 H 2.708451 4.444114 4.019996 3.047947 2.561966 16 H 3.376695 4.955578 3.725981 2.425735 3.762083 11 12 13 14 15 11 H 0.000000 12 H 2.977673 0.000000 13 H 4.955663 3.762150 0.000000 14 H 4.444012 2.562055 1.808604 0.000000 15 H 3.762175 3.372106 2.977573 2.192229 0.000000 16 H 4.247752 4.444104 2.552353 2.977721 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070098 1.206338 -0.178298 2 6 0 1.389773 -0.000098 0.413900 3 6 0 1.069916 -1.206448 -0.178401 4 6 0 -1.070074 -1.206330 -0.178307 5 6 0 -1.389801 0.000109 0.413896 6 6 0 -1.069921 1.206438 -0.178411 7 1 0 1.276360 2.123781 0.340442 8 1 0 1.567046 -0.000140 1.475576 9 1 0 -1.567100 0.000180 1.475567 10 1 0 -1.095988 1.280937 -1.249753 11 1 0 -1.276139 2.123986 0.340158 12 1 0 1.096308 1.280999 -1.249623 13 1 0 1.276048 -2.123948 0.340283 14 1 0 1.096025 -1.281056 -1.249740 15 1 0 -1.096205 -1.281029 -1.249638 16 1 0 -1.276305 -2.123766 0.340453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349159 3.7587202 2.3801741 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26438 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12984 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25785 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37359 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46680 1.47396 1.61230 1.78587 Alpha virt. eigenvalues -- 1.84861 1.86656 1.97390 2.11068 2.63466 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105801 -0.020011 -0.032990 0.081174 2 C 0.439227 5.281977 0.439228 -0.032994 -0.086033 -0.032992 3 C -0.105801 0.439228 5.342117 0.081182 -0.032992 -0.020011 4 C -0.020011 -0.032994 0.081182 5.342115 0.439230 -0.105807 5 C -0.032990 -0.086033 -0.032992 0.439230 5.281980 0.439230 6 C 0.081174 -0.032992 -0.020011 -0.105807 0.439230 5.342105 7 H 0.392459 -0.044227 0.003246 0.000120 0.000417 -0.009491 8 H -0.043470 0.407757 -0.043466 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043465 0.407756 -0.043469 10 H -0.016282 -0.000075 0.000333 0.000910 -0.054309 0.395190 11 H -0.009492 0.000417 0.000120 0.003246 -0.044223 0.392458 12 H 0.395189 -0.054306 0.000910 0.000332 -0.000075 -0.016280 13 H 0.003247 -0.044229 0.392457 -0.009494 0.000417 0.000120 14 H 0.000910 -0.054298 0.395188 -0.016283 -0.000075 0.000332 15 H 0.000332 -0.000076 -0.016284 0.395187 -0.054297 0.000910 16 H 0.000120 0.000417 -0.009493 0.392457 -0.044229 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016282 -0.009492 0.395189 2 C -0.044227 0.407757 -0.000293 -0.000075 0.000417 -0.054306 3 C 0.003246 -0.043466 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000474 -0.043465 0.000910 0.003246 0.000332 5 C 0.000417 -0.000293 0.407756 -0.054309 -0.044223 -0.000075 6 C -0.009491 0.000474 -0.043469 0.395190 0.392458 -0.016280 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023484 8 H -0.002370 0.469743 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469742 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477435 -0.023484 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023484 0.468333 0.000226 12 H -0.023484 0.002374 -0.000006 -0.001575 0.000226 0.477429 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000332 0.000120 2 C -0.044229 -0.054298 -0.000076 0.000417 3 C 0.392457 0.395188 -0.016284 -0.009493 4 C -0.009494 -0.016283 0.395187 0.392457 5 C 0.000417 -0.000075 -0.054297 -0.044229 6 C 0.000120 0.000332 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468335 -0.023483 0.000226 -0.000081 14 H -0.023483 0.477423 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477420 -0.023484 16 H -0.000081 0.000226 -0.023484 0.468338 Mulliken charges: 1 1 C -0.427203 2 C -0.219500 3 C -0.427207 4 C -0.427200 5 C -0.219514 6 C -0.427191 7 H 0.214947 8 H 0.208757 9 H 0.208756 10 H 0.217622 11 H 0.214949 12 H 0.217625 13 H 0.214953 14 H 0.217625 15 H 0.217630 16 H 0.214949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005369 2 C -0.010742 3 C 0.005372 4 C 0.005379 5 C -0.010758 6 C 0.005381 Electronic spatial extent (au): = 587.7996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8233 YY= -35.7149 ZZ= -36.1430 XY= 0.0005 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9296 YY= 3.1789 ZZ= 2.7507 XY= 0.0005 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0002 ZZZ= -1.4130 XYY= -0.0001 XXY= 0.0008 XXZ= 2.2483 XZZ= 0.0003 YZZ= -0.0005 YYZ= 1.4208 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1833 YYYY= -307.7754 ZZZZ= -89.1401 XXXY= 0.0034 XXXZ= -0.0010 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -0.0004 ZZZY= 0.0006 XXYY= -116.4745 XXZZ= -75.9977 YYZZ= -68.2309 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0009 N-N= 2.288313977305D+02 E-N=-9.960083518125D+02 KE= 2.312135324828D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RHF|3-21G|C6H10|SB4510|27-Nov-201 3|0||# opt=qst2 freq hf/3-21g geom=connectivity||Boat TS computation Q ST - attempt 2||0,1|C,2.7181491374,-0.0709627543,-0.6171166291|C,2.003 0101687,0.3338495116,0.4933255373|C,0.7555078068,-0.1848044775,0.78167 40884|C,-0.4497654324,0.4850035274,-0.8548565302|C,0.4375397128,1.2037 27202,-1.6323846211|C,1.5128143858,0.5986564438,-2.2537163059|H,3.6559 804686,0.3998344076,-0.8455002554|H,2.2571786298,1.2854720408,0.927368 5788|H,0.4920813057,2.2663143513,-1.4695558242|H,1.4029719286,-0.40594 33224,-2.6180180092|H,2.2183708838,1.1983835048,-2.7976402423|H,2.6378 867238,-1.0919003215,-0.9415304521|H,0.2007421701,0.1994338464,1.61709 31554|H,0.5537730838,-1.2127632926,0.5437262401|H,-0.6809979221,-0.526 6040527,-1.1326970721|H,-1.2367377612,0.9983668354,-0.3347935187||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=6.986e-009|RMSF=4. 425e-006|Dipole=-0.0090643,-0.0591091,-0.0174802|Quadrupole=0.2084981, 1.4138048,-1.6223029,1.1497441,-2.929846,1.535723|PG=C01 [X(C6H10)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 13 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 16:19:48 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" ----------------------------------- Boat TS computation QST - attempt 2 ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7181491374,-0.0709627543,-0.6171166291 C,0,2.0030101687,0.3338495116,0.4933255373 C,0,0.7555078068,-0.1848044775,0.7816740884 C,0,-0.4497654324,0.4850035274,-0.8548565302 C,0,0.4375397128,1.203727202,-1.6323846211 C,0,1.5128143858,0.5986564438,-2.2537163059 H,0,3.6559804686,0.3998344076,-0.8455002554 H,0,2.2571786298,1.2854720408,0.9273685788 H,0,0.4920813057,2.2663143513,-1.4695558242 H,0,1.4029719286,-0.4059433224,-2.6180180092 H,0,2.2183708838,1.1983835048,-2.7976402423 H,0,2.6378867238,-1.0919003215,-0.9415304521 H,0,0.2007421701,0.1994338464,1.6170931554 H,0,0.5537730838,-1.2127632926,0.5437262401 H,0,-0.6809979221,-0.5266040527,-1.1326970721 H,0,-1.2367377612,0.9983668354,-0.3347935187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3836 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.64 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8532 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0723 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3949 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6867 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6847 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4499 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4514 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3836 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6387 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8561 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0676 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3954 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6874 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3859 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3911 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.07 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8561 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6388 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6869 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.452 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4509 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3849 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3937 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0716 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8516 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.642 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6865 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7526 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8552 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0072 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3994 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4346 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9576 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.007 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1222 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.381 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3647 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5061 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0093 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.138 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0088 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.488 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7589 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.007 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4298 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8486 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3995 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9627 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0058 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1392 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3643 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.374 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4926 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0039 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1283 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0051 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5015 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7514 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8547 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4337 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9603 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.004 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.398 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7572 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4288 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0128 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.849 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.965 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4065 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718149 -0.070963 -0.617117 2 6 0 2.003010 0.333850 0.493326 3 6 0 0.755508 -0.184804 0.781674 4 6 0 -0.449765 0.485004 -0.854857 5 6 0 0.437540 1.203727 -1.632385 6 6 0 1.512814 0.598656 -2.253716 7 1 0 3.655980 0.399834 -0.845500 8 1 0 2.257179 1.285472 0.927369 9 1 0 0.492081 2.266314 -1.469556 10 1 0 1.402972 -0.405943 -2.618018 11 1 0 2.218371 1.198384 -2.797640 12 1 0 2.637887 -1.091900 -0.941530 13 1 0 0.200742 0.199434 1.617093 14 1 0 0.553773 -1.212763 0.543726 15 1 0 -0.680998 -0.526604 -1.132697 16 1 0 -1.236738 0.998367 -0.334794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381441 0.000000 3 C 2.412786 1.381452 0.000000 4 C 3.225105 2.802954 2.139990 0.000000 5 C 2.802995 2.779573 2.802999 1.381457 0.000000 6 C 2.140019 2.802972 3.225046 2.412767 1.381441 7 H 1.073935 2.128173 3.376720 4.106640 3.409368 8 H 2.106619 1.076374 2.106645 3.338356 3.141672 9 H 3.338397 3.141692 3.338475 2.106656 1.076373 10 H 2.417749 3.253890 3.467855 2.708350 2.120041 11 H 2.572101 3.409436 4.106661 3.376725 2.128194 12 H 1.074244 2.120057 2.708433 3.468102 3.254030 13 H 3.376706 2.128166 1.073932 2.572012 3.409367 14 H 2.708466 2.120104 1.074251 2.417754 3.253981 15 H 3.468088 3.253956 2.417683 1.074250 2.120109 16 H 4.106617 3.409301 2.572049 1.073933 2.128173 6 7 8 9 10 6 C 0.000000 7 H 2.572113 0.000000 8 H 3.338427 2.425709 0.000000 9 H 2.106629 3.726050 3.134145 0.000000 10 H 1.074245 2.977775 4.019990 3.047892 0.000000 11 H 1.073935 2.552499 3.726229 2.425770 1.808592 12 H 2.417768 1.808593 3.047888 4.020062 2.192296 13 H 4.106590 4.247729 2.425723 3.726161 4.443873 14 H 3.467951 3.762195 3.047942 4.020086 3.371754 15 H 2.708451 4.444114 4.019996 3.047947 2.561966 16 H 3.376695 4.955578 3.725981 2.425735 3.762083 11 12 13 14 15 11 H 0.000000 12 H 2.977673 0.000000 13 H 4.955663 3.762150 0.000000 14 H 4.444012 2.562055 1.808604 0.000000 15 H 3.762175 3.372106 2.977573 2.192229 0.000000 16 H 4.247752 4.444104 2.552353 2.977721 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070098 1.206338 -0.178298 2 6 0 1.389773 -0.000098 0.413900 3 6 0 1.069916 -1.206448 -0.178401 4 6 0 -1.070074 -1.206330 -0.178307 5 6 0 -1.389801 0.000109 0.413896 6 6 0 -1.069921 1.206438 -0.178411 7 1 0 1.276360 2.123781 0.340442 8 1 0 1.567046 -0.000140 1.475576 9 1 0 -1.567100 0.000180 1.475567 10 1 0 -1.095988 1.280937 -1.249753 11 1 0 -1.276139 2.123986 0.340158 12 1 0 1.096308 1.280999 -1.249623 13 1 0 1.276048 -2.123948 0.340283 14 1 0 1.096025 -1.281056 -1.249740 15 1 0 -1.096205 -1.281029 -1.249638 16 1 0 -1.276305 -2.123766 0.340453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349159 3.7587202 2.3801741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8313977305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_boat_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802487 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 1.03D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26438 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12984 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25785 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37359 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46680 1.47396 1.61230 1.78587 Alpha virt. eigenvalues -- 1.84861 1.86656 1.97390 2.11068 2.63466 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105801 -0.020011 -0.032990 0.081174 2 C 0.439227 5.281977 0.439228 -0.032994 -0.086033 -0.032992 3 C -0.105801 0.439228 5.342117 0.081182 -0.032992 -0.020011 4 C -0.020011 -0.032994 0.081182 5.342115 0.439230 -0.105807 5 C -0.032990 -0.086033 -0.032992 0.439230 5.281980 0.439230 6 C 0.081174 -0.032992 -0.020011 -0.105807 0.439230 5.342105 7 H 0.392459 -0.044227 0.003246 0.000120 0.000417 -0.009491 8 H -0.043470 0.407757 -0.043466 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043465 0.407756 -0.043469 10 H -0.016282 -0.000075 0.000333 0.000910 -0.054309 0.395190 11 H -0.009492 0.000417 0.000120 0.003246 -0.044223 0.392458 12 H 0.395189 -0.054306 0.000910 0.000332 -0.000075 -0.016280 13 H 0.003247 -0.044229 0.392457 -0.009494 0.000417 0.000120 14 H 0.000910 -0.054298 0.395188 -0.016283 -0.000075 0.000332 15 H 0.000332 -0.000076 -0.016284 0.395187 -0.054297 0.000910 16 H 0.000120 0.000417 -0.009493 0.392457 -0.044229 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016282 -0.009492 0.395189 2 C -0.044227 0.407757 -0.000293 -0.000075 0.000417 -0.054306 3 C 0.003246 -0.043466 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000474 -0.043465 0.000910 0.003246 0.000332 5 C 0.000417 -0.000293 0.407756 -0.054309 -0.044223 -0.000075 6 C -0.009491 0.000474 -0.043469 0.395190 0.392458 -0.016280 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023484 8 H -0.002370 0.469743 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469742 0.002374 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477435 -0.023484 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023484 0.468333 0.000226 12 H -0.023484 0.002374 -0.000006 -0.001575 0.000226 0.477429 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000332 0.000120 2 C -0.044229 -0.054298 -0.000076 0.000417 3 C 0.392457 0.395188 -0.016284 -0.009493 4 C -0.009494 -0.016283 0.395187 0.392457 5 C 0.000417 -0.000075 -0.054297 -0.044229 6 C 0.000120 0.000332 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468335 -0.023483 0.000226 -0.000081 14 H -0.023483 0.477423 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477420 -0.023484 16 H -0.000081 0.000226 -0.023484 0.468338 Mulliken charges: 1 1 C -0.427203 2 C -0.219500 3 C -0.427207 4 C -0.427200 5 C -0.219514 6 C -0.427191 7 H 0.214947 8 H 0.208757 9 H 0.208756 10 H 0.217622 11 H 0.214949 12 H 0.217625 13 H 0.214953 14 H 0.217625 15 H 0.217630 16 H 0.214949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005369 2 C -0.010742 3 C 0.005372 4 C 0.005379 5 C -0.010758 6 C 0.005381 APT charges: 1 1 C 0.064371 2 C -0.168877 3 C 0.064379 4 C 0.064382 5 C -0.168899 6 C 0.064407 7 H 0.004925 8 H 0.022891 9 H 0.022895 10 H 0.003679 11 H 0.004930 12 H 0.003685 13 H 0.004930 14 H 0.003688 15 H 0.003691 16 H 0.004923 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072981 2 C -0.145986 3 C 0.072997 4 C 0.072996 5 C -0.146004 6 C 0.073016 Electronic spatial extent (au): = 587.7996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8233 YY= -35.7149 ZZ= -36.1430 XY= 0.0005 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9296 YY= 3.1789 ZZ= 2.7507 XY= 0.0005 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0002 ZZZ= -1.4130 XYY= -0.0001 XXY= 0.0008 XXZ= 2.2483 XZZ= 0.0003 YZZ= -0.0005 YYZ= 1.4208 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1833 YYYY= -307.7754 ZZZZ= -89.1401 XXXY= 0.0034 XXXZ= -0.0010 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -0.0004 ZZZY= 0.0006 XXYY= -116.4745 XXZZ= -75.9977 YYZZ= -68.2309 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0009 N-N= 2.288313977305D+02 E-N=-9.960083518254D+02 KE= 2.312135324890D+02 Exact polarizability: 63.748 0.001 74.238 -0.001 0.000 50.335 Approx polarizability: 59.558 0.001 74.159 -0.001 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9755 -1.1759 0.0007 0.0007 0.0010 1.7623 Low frequencies --- 2.3798 155.2888 381.9934 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2457859 1.1569441 0.3270322 Diagonal vibrational hyperpolarizability: -0.0050759 -0.0048772 0.5236976 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.9755 155.2888 381.9934 Red. masses -- 8.4531 2.2249 5.3923 Frc consts -- 3.5140 0.0316 0.4636 IR Inten -- 1.6175 0.0000 0.0609 Raman Activ -- 27.0101 0.1941 42.1030 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2204 441.8656 459.2642 Red. masses -- 4.5463 2.1412 2.1543 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2141 0.0034 Raman Activ -- 21.0844 18.1816 1.7884 Depolar (P) -- 0.7500 0.7500 0.1175 Depolar (U) -- 0.8571 0.8571 0.2103 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.21 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.21 0.06 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.7842 494.2108 858.4782 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7694 0.0414 0.1264 Raman Activ -- 0.6435 8.2020 5.1427 Depolar (P) -- 0.7499 0.1989 0.7302 Depolar (U) -- 0.8571 0.3318 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 0.09 -0.03 0.05 -0.08 0.02 0.00 0.03 -0.01 4 6 -0.01 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 0.03 -0.05 0.09 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4191 872.0793 886.0795 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8777 71.8052 7.4170 Raman Activ -- 1.1331 6.2480 0.6276 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.02 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2476 1085.2373 1105.8390 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7233 1.3172 IR Inten -- 0.0000 0.0000 2.6491 Raman Activ -- 0.7787 3.8289 7.1433 Depolar (P) -- 0.7500 0.7500 0.0480 Depolar (U) -- 0.8571 0.8571 0.0916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2982 1131.1346 1160.6951 Red. masses -- 1.0766 1.9132 1.2594 Frc consts -- 0.7947 1.4422 0.9996 IR Inten -- 0.2042 26.4669 0.1531 Raman Activ -- 0.0001 0.1132 19.3031 Depolar (P) -- 0.7386 0.7500 0.3199 Depolar (U) -- 0.8497 0.8571 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5790 1188.2157 1198.1586 Red. masses -- 1.2211 1.2189 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5163 0.0000 0.0000 Raman Activ -- 2.9772 5.4213 6.9387 Depolar (P) -- 0.7500 0.1499 0.7500 Depolar (U) -- 0.8571 0.2607 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4775 1396.5456 1403.1106 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4275 IR Inten -- 20.3711 3.5381 2.1057 Raman Activ -- 3.2409 7.0416 2.6138 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6659 1423.5978 1583.0237 Red. masses -- 1.8757 1.3468 1.3352 Frc consts -- 2.2211 1.6082 1.9713 IR Inten -- 0.1060 0.0000 10.4166 Raman Activ -- 9.9356 8.8671 0.0174 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7639 1671.4479 1687.0825 Red. masses -- 1.1983 1.2691 1.5045 Frc consts -- 1.8068 2.0889 2.5230 IR Inten -- 0.0000 0.5771 0.1147 Raman Activ -- 9.3354 3.5404 23.3418 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.07 -0.02 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.08 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.08 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.07 -0.02 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.06 0.24 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.09 -0.31 -0.05 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.06 0.24 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.09 -0.31 -0.05 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.09 -0.30 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.10 -0.37 0.06 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.10 -0.37 0.06 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.09 -0.30 31 32 33 A A A Frequencies -- 1687.1641 1747.5743 3301.9984 Red. masses -- 1.2416 2.8546 1.0709 Frc consts -- 2.0824 5.1365 6.8798 IR Inten -- 8.4069 0.0000 0.3930 Raman Activ -- 10.6212 22.2401 20.6371 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.01 -0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.05 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.05 0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.01 -0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 -0.01 0.16 -0.35 -0.01 0.00 0.20 0.05 0.21 0.13 8 1 0.00 -0.02 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.02 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 -0.07 0.34 0.07 -0.01 0.30 0.08 0.00 -0.01 0.18 11 1 0.01 0.16 -0.35 -0.01 0.00 -0.20 0.05 -0.21 -0.13 12 1 0.07 0.34 0.07 -0.01 -0.30 -0.08 0.00 0.01 -0.18 13 1 -0.02 -0.15 -0.31 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.06 -0.29 0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 -0.06 -0.29 0.06 0.01 0.30 -0.08 0.00 0.01 0.19 16 1 0.02 -0.15 -0.31 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8435 3307.2899 3308.9462 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8062 6.9703 6.9373 IR Inten -- 0.0003 27.4491 31.0929 Raman Activ -- 26.9658 77.6375 2.1656 Depolar (P) -- 0.7500 0.7009 0.7500 Depolar (U) -- 0.8571 0.8242 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 -0.01 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4791 3324.6107 3379.7793 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9316 7.5045 IR Inten -- 30.9285 1.1156 0.0000 Raman Activ -- 0.2703 361.8510 23.5051 Depolar (P) -- 0.7468 0.0785 0.7500 Depolar (U) -- 0.8551 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8784 3396.8186 3403.6423 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6029 IR Inten -- 1.5804 12.5609 40.0974 Raman Activ -- 36.0610 92.0753 97.7833 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96575 480.14779 758.23916 X 1.00000 0.00003 0.00000 Y -0.00003 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53492 3.75872 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.2 (Joules/Mol) 95.30216 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.43 549.60 568.63 635.75 660.78 (Kelvin) 661.53 711.06 1235.16 1245.14 1254.73 1274.87 1411.79 1561.41 1591.05 1610.42 1627.45 1669.98 1672.69 1709.58 1723.88 1753.12 2009.32 2018.76 2039.70 2048.24 2277.62 2301.70 2404.84 2427.33 2427.45 2514.37 4750.83 4752.05 4758.45 4760.83 4773.11 4783.37 4862.74 4868.64 4887.26 4897.08 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257646D-56 -56.588977 -130.300935 Total V=0 0.185313D+14 13.267906 30.550481 Vib (Bot) 0.646943D-69 -69.189134 -159.313869 Vib (Bot) 1 0.130373D+01 0.115187 0.265228 Vib (Bot) 2 0.472661D+00 -0.325451 -0.749378 Vib (Bot) 3 0.452552D+00 -0.344332 -0.792853 Vib (Bot) 4 0.390649D+00 -0.408214 -0.939947 Vib (Bot) 5 0.370574D+00 -0.431125 -0.992701 Vib (Bot) 6 0.369996D+00 -0.431803 -0.994263 Vib (Bot) 7 0.334262D+00 -0.475914 -1.095832 Vib (V=0) 0.465316D+01 0.667748 1.537547 Vib (V=0) 1 0.189632D+01 0.277912 0.639915 Vib (V=0) 2 0.118805D+01 0.074833 0.172310 Vib (V=0) 3 0.117439D+01 0.069813 0.160750 Vib (V=0) 4 0.113451D+01 0.054809 0.126203 Vib (V=0) 5 0.112235D+01 0.050130 0.115429 Vib (V=0) 6 0.112201D+01 0.049997 0.115122 Vib (V=0) 7 0.110144D+01 0.041961 0.096619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134360 11.822300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002062 0.000001725 0.000001667 2 6 0.000003302 -0.000008943 0.000006746 3 6 0.000001451 0.000013925 -0.000006973 4 6 0.000010508 0.000005625 0.000005954 5 6 -0.000005606 -0.000007469 -0.000002831 6 6 -0.000002334 -0.000000389 -0.000000059 7 1 -0.000000020 -0.000000981 0.000002121 8 1 -0.000005633 -0.000001232 -0.000002118 9 1 -0.000001352 -0.000003747 0.000002349 10 1 0.000002414 -0.000002514 -0.000001934 11 1 -0.000001908 0.000001829 0.000001436 12 1 -0.000001053 -0.000001706 -0.000004386 13 1 0.000001583 -0.000004023 0.000005387 14 1 0.000004206 0.000003030 0.000001354 15 1 0.000000500 0.000005186 -0.000004565 16 1 -0.000003997 -0.000000317 -0.000004149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013925 RMS 0.000004425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011468 RMS 0.000002704 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10154 0.13075 0.13196 Eigenvalues --- 0.14246 0.16302 0.22101 0.38561 0.38611 Eigenvalues --- 0.38963 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48019 Eigenvalues --- 0.48504 0.57776 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R13 1 0.55521 -0.55519 0.14998 0.14998 -0.14997 R1 D34 D21 D6 D41 1 -0.14997 -0.11746 0.11744 0.11744 -0.11743 Angle between quadratic step and forces= 67.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.00000 0.00000 0.00001 0.00001 2.61055 R2 4.04405 0.00000 0.00000 -0.00007 -0.00007 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61057 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R6 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R7 4.04400 0.00000 0.00000 -0.00001 -0.00001 4.04398 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61058 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00001 0.00001 2.61055 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80438 0.00000 0.00000 0.00003 0.00003 1.80442 A2 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A3 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A5 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A8 2.04989 0.00000 0.00000 0.00001 0.00001 2.04989 A9 2.04991 0.00000 0.00000 -0.00002 -0.00002 2.04989 A10 1.80438 0.00000 0.00000 0.00003 0.00003 1.80442 A11 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A12 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A13 1.76396 0.00000 0.00000 0.00010 0.00010 1.76406 A14 1.59515 0.00000 0.00000 -0.00003 -0.00003 1.59512 A15 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A16 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A17 1.59508 0.00000 0.00000 0.00005 0.00005 1.59512 A18 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A19 2.07443 0.00000 0.00000 -0.00005 -0.00005 2.07439 A20 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A22 2.12376 0.00000 0.00000 0.00003 0.00003 2.12379 A23 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A24 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 A28 2.07435 0.00000 0.00000 0.00003 0.00003 2.07439 A29 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63808 0.00000 0.00000 0.00008 0.00008 -1.63801 D3 3.07191 0.00000 0.00000 0.00004 0.00004 3.07194 D4 0.30368 0.00000 0.00000 0.00011 0.00011 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91396 0.00000 0.00000 0.00008 0.00008 2.91404 D7 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D8 -2.09653 0.00000 0.00000 -0.00016 -0.00016 -2.09669 D9 2.17086 0.00000 0.00000 -0.00016 -0.00016 2.17070 D10 -2.17057 0.00000 0.00000 -0.00013 -0.00013 -2.17070 D11 2.01596 0.00000 0.00000 -0.00016 -0.00016 2.01580 D12 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D13 2.09680 0.00000 0.00000 -0.00011 -0.00011 2.09669 D14 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D15 -2.01565 0.00000 0.00000 -0.00015 -0.00015 -2.01580 D16 -1.13026 0.00000 0.00000 0.00011 0.00011 -1.13015 D17 -3.07190 0.00000 0.00000 -0.00004 -0.00004 -3.07194 D18 0.60091 0.00000 0.00000 0.00008 0.00008 0.60100 D19 1.63797 0.00000 0.00000 0.00004 0.00004 1.63801 D20 -0.30368 0.00000 0.00000 -0.00011 -0.00011 -0.30379 D21 -2.91405 0.00000 0.00000 0.00001 0.00001 -2.91404 D22 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D23 2.09682 0.00000 0.00000 -0.00014 -0.00014 2.09669 D24 -2.17057 0.00000 0.00000 -0.00013 -0.00013 -2.17070 D25 2.17074 0.00000 0.00000 -0.00004 -0.00004 2.17070 D26 -2.01573 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D27 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D28 -2.09663 0.00000 0.00000 -0.00005 -0.00005 -2.09669 D29 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D30 2.01588 0.00000 0.00000 -0.00008 -0.00008 2.01580 D31 1.13012 0.00000 0.00000 0.00002 0.00002 1.13015 D32 -1.63807 0.00000 0.00000 0.00007 0.00007 -1.63801 D33 -0.60098 0.00000 0.00000 -0.00002 -0.00002 -0.60100 D34 2.91401 0.00000 0.00000 0.00003 0.00003 2.91404 D35 3.07185 0.00000 0.00000 0.00009 0.00009 3.07194 D36 0.30365 0.00000 0.00000 0.00014 0.00014 0.30379 D37 -1.13023 0.00000 0.00000 0.00008 0.00008 -1.13015 D38 0.60090 0.00000 0.00000 0.00010 0.00010 0.60100 D39 -3.07200 0.00000 0.00000 0.00006 0.00006 -3.07194 D40 1.63797 0.00000 0.00000 0.00003 0.00003 1.63801 D41 -2.91409 0.00000 0.00000 0.00005 0.00005 -2.91404 D42 -0.30380 0.00000 0.00000 0.00001 0.00001 -0.30379 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-3.122086D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3836 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.64 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8532 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0723 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3949 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6867 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6847 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4499 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4514 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3836 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6387 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8561 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0676 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3954 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6874 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3859 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3911 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.07 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8561 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6388 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6869 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.452 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4509 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3849 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3937 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0716 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8516 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.642 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6865 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7526 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8552 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0072 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3994 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4346 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9576 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.007 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1222 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.381 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3647 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5061 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0093 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.138 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0088 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.488 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7589 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.007 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4298 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8486 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3995 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9627 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0058 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1392 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3643 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.374 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4926 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0039 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1283 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0051 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5015 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7514 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8547 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4337 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9603 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.004 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.398 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7572 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4288 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0128 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.849 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.965 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RHF|3-21G|C6H10|SB4510|27-Nov-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Boat TS computation QST - attempt 2||0,1|C,2.7181491374,-0.0709627543, -0.6171166291|C,2.0030101687,0.3338495116,0.4933255373|C,0.7555078068, -0.1848044775,0.7816740884|C,-0.4497654324,0.4850035274,-0.8548565302| C,0.4375397128,1.203727202,-1.6323846211|C,1.5128143858,0.5986564438,- 2.2537163059|H,3.6559804686,0.3998344076,-0.8455002554|H,2.2571786298, 1.2854720408,0.9273685788|H,0.4920813057,2.2663143513,-1.4695558242|H, 1.4029719286,-0.4059433224,-2.6180180092|H,2.2183708838,1.1983835048,- 2.7976402423|H,2.6378867238,-1.0919003215,-0.9415304521|H,0.2007421701 ,0.1994338464,1.6170931554|H,0.5537730838,-1.2127632926,0.5437262401|H 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 16:20:36 2013.