Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Struct ures\Boat\boat_QST2boatlike 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_QST2fail ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12715 0.66404 -2.88993 C -0.01284 1.03388 -1.63201 C 0.54387 0.16975 -0.5274 C -0.72731 -0.00135 0.34774 C -1.71303 0.80504 -0.46152 C -2.76821 0.30857 -1.0717 H -0.54391 1.31358 -3.63595 H -0.3466 2.0127 -1.33154 H -1.49874 1.85763 -0.53836 H -3.01452 -0.73609 -1.01802 H -3.43195 0.92487 -1.64769 H 0.1947 -0.30415 -3.22739 H 1.35638 0.68648 -0.02614 H 0.94337 -0.74959 -0.94206 H -0.95683 -1.05683 0.4477 H -0.5141 0.38567 1.3393 ----------------- boat_QST2boatlike ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 -0.16975 0.5274 C 0.01284 -1.03388 1.63201 C 0.12715 -0.66404 2.88993 C 2.76821 -0.30857 1.0717 C 1.71303 -0.80504 0.46152 C 0.72731 0.00135 -0.34774 H -1.35638 -0.68648 0.02614 H 0.3466 -2.0127 1.33154 H 1.49874 -1.85763 0.53836 H 0.95683 1.05683 -0.4477 H 0.5141 -0.38567 -1.3393 H -0.94337 0.74959 0.94206 H 0.54391 -1.31358 3.63595 H -0.1947 0.30415 3.22739 H 3.01452 0.73609 1.01802 H 3.43195 -0.92487 1.64769 Iteration 1 RMS(Cart)= 0.07297979 RMS(Int)= 0.62659464 Iteration 2 RMS(Cart)= 0.04809118 RMS(Int)= 0.62402804 Iteration 3 RMS(Cart)= 0.04606329 RMS(Int)= 0.62438713 Iteration 4 RMS(Cart)= 0.04109974 RMS(Int)= 0.62759780 Iteration 5 RMS(Cart)= 0.03689216 RMS(Int)= 0.63290713 Iteration 6 RMS(Cart)= 0.03357810 RMS(Int)= 0.63908137 Iteration 7 RMS(Cart)= 0.03185879 RMS(Int)= 0.64374873 Iteration 8 RMS(Cart)= 0.00312742 RMS(Int)= 0.64575892 Iteration 9 RMS(Cart)= 0.00124130 RMS(Int)= 0.64650897 Iteration 10 RMS(Cart)= 0.00046820 RMS(Int)= 0.64678669 Iteration 11 RMS(Cart)= 0.00017951 RMS(Int)= 0.64688962 Iteration 12 RMS(Cart)= 0.00007060 RMS(Int)= 0.64692787 Iteration 13 RMS(Cart)= 0.00002876 RMS(Int)= 0.64694214 Iteration 14 RMS(Cart)= 0.00001221 RMS(Int)= 0.64694750 Iteration 15 RMS(Cart)= 0.00000541 RMS(Int)= 0.64694953 Iteration 16 RMS(Cart)= 0.00000248 RMS(Int)= 0.64695030 Iteration 17 RMS(Cart)= 0.00000117 RMS(Int)= 0.64695060 Iteration 18 RMS(Cart)= 0.00000056 RMS(Int)= 0.64695071 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.64695076 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64695078 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64695079 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64695079 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64695079 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64695079 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64695079 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64695079 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64695079 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6644 0.1822 0.1773 0.9733 2 6.0964 4.5484 -1.5811 -1.5480 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6739 -0.1822 -0.1775 0.9745 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.4823 1.5811 1.5480 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6733 -0.1822 -0.1781 0.9778 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6646 0.1822 0.1775 0.9744 14 2.0351 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 1.1190 1.4248 0.3132 0.3058 0.9765 18 2.1270 2.0939 -0.1038 -0.0331 0.3186 19 2.1262 2.0732 -0.1035 -0.0530 0.5120 20 1.7118 1.7499 0.1380 0.0381 0.2762 21 1.8996 1.9456 0.0543 0.0460 0.8475 22 2.0300 2.0216 -0.0750 -0.0084 0.1115 23 2.1783 2.1779 0.0000 -0.0004 24 2.0888 2.0531 -0.0364 -0.0357 0.9795 25 2.0160 2.0521 0.0364 0.0361 0.9922 26 1.7453 1.4380 -0.3132 -0.3073 0.9813 27 1.9194 2.0772 0.1038 0.1579 1.5207 28 1.9192 2.0570 0.1035 0.1378 1.3309 29 1.9877 1.9292 -0.1380 -0.0585 0.4239 30 2.0082 1.9380 -0.0543 -0.0702 1.2926 31 1.8800 1.9532 0.0750 0.0732 0.9761 32 1.7453 1.4400 -0.3132 -0.3053 0.9750 33 1.9096 1.8969 -0.0050 -0.0127 34 1.8910 1.8859 -0.0896 -0.0050 0.0561 35 2.0166 2.0922 0.0548 0.0756 1.3799 36 2.0127 2.1102 0.0571 0.0975 1.7064 37 1.8800 1.9410 0.0750 0.0610 0.8138 38 2.1783 2.1790 0.0000 0.0007 39 2.0160 2.0511 0.0364 0.0352 0.9658 40 2.0888 2.0530 -0.0364 -0.0358 0.9833 41 1.1190 1.4273 0.3132 0.3083 0.9844 42 1.8996 1.9026 0.0050 0.0030 43 1.7118 1.7039 0.0896 -0.0079 -0.0881 44 2.1262 2.1062 -0.0548 -0.0200 0.3644 45 2.1270 2.1232 -0.0571 -0.0038 0.0666 46 2.0300 1.9986 -0.0750 -0.0314 0.4185 47 1.6733 1.8394 0.1640 0.1661 1.0128 48 -1.4494 -1.2938 0.1637 0.1556 0.9507 49 3.1260 -2.7496 -2.6558 -5.8756 2.2124 50 0.0033 0.4003 0.4854 0.3970 0.8179 51 -0.0191 -0.0798 -0.0496 -0.0607 1.2253 52 3.1414 3.0702 -0.0499 -0.0713 1.4273 53 0.0000 -0.0001 0.0000 -0.0001 54 -2.0417 -2.0892 -0.0417 -0.0475 1.1391 55 2.1222 2.1124 -0.0046 -0.0098 56 -2.1222 -2.0790 0.0381 0.0432 1.1324 57 2.1193 2.1150 -0.0036 -0.0043 58 0.0000 0.0335 0.0335 0.0335 0.9985 59 2.0417 2.0546 0.0064 0.0129 60 0.0000 -0.0346 -0.0353 -0.0346 0.9804 61 -2.1193 -2.1162 0.0018 0.0032 62 -2.0013 -1.8459 0.1640 0.1554 0.9475 63 2.1856 2.5295 -2.6558 0.3439 -0.1295 64 0.1182 0.0708 -0.0496 -0.0474 0.9566 65 1.1221 1.2873 0.1637 0.1652 1.0095 66 -0.9742 -0.6205 0.4854 0.3537 0.7286 67 -3.0416 -3.0792 -0.0499 -0.0376 0.7533 68 0.0000 -0.0003 0.0000 -0.0003 69 2.1251 2.0778 -0.0417 -0.0473 1.1340 70 -2.1129 -2.0970 -0.0046 0.0159 71 2.0459 2.0626 0.0381 0.0167 0.4391 72 -2.1122 -2.1424 -0.0036 -0.0302 73 -0.0670 -0.0341 0.0335 0.0330 0.9836 74 -2.0546 -2.0420 0.0064 0.0126 75 0.0706 0.0362 -0.0353 -0.0344 0.9751 76 2.1157 2.1445 0.0018 0.0288 77 2.0013 1.8413 -0.1640 -0.1600 0.9756 78 -1.1221 -1.2855 -0.1637 -0.1635 0.9987 79 -0.0455 -0.0311 0.0132 0.0144 1.0882 80 3.1142 3.1252 0.0136 0.0110 0.8075 81 -2.2588 -2.5814 2.6924 -0.3226 -0.1198 82 0.9010 0.5749 -0.4488 -0.3260 0.7265 83 -1.6733 -1.8348 -0.1640 -0.1615 0.9845 84 0.0191 0.0375 0.0132 0.0185 1.3955 85 -3.1260 2.8091 2.6924 5.9352 2.2044 86 1.4494 1.2921 -0.1637 -0.1574 0.9614 87 -3.1414 -3.1188 0.0136 0.0226 1.6626 88 -0.0033 -0.3472 -0.4488 -0.3439 0.7662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4099 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4069 3.2261 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.415 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3719 1.5528 3.2261 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4147 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 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 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.6345 64.1121 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9726 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.786 121.8227 109.9612 estimate D2E/DX2 ! ! A4 A(6,1,7) 100.262 98.0785 113.888 estimate D2E/DX2 ! ! A5 A(6,1,12) 111.4744 108.8385 115.0592 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8305 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.7856 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6359 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5768 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.3912 100.0 64.1121 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.0169 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.8547 109.9612 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.5368 113.888 98.0785 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.0386 115.0592 108.8385 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.9096 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.5054 100.0 64.1121 estimate D2E/DX2 ! ! A17 A(3,4,15) 108.6862 109.4122 108.8385 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.0567 108.3445 98.0785 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.8756 115.5429 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.9061 115.3192 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.2122 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8454 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5217 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6279 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7757 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 109.0116 108.8385 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 97.6261 98.0785 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.6786 121.8227 115.5429 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.6494 121.8675 115.3192 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.5109 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.3903 95.8716 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.1305 -83.0466 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.5411 179.1081 -125.2257 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.9381 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -4.5719 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.9073 179.9897 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0029 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.7034 -116.9816 -121.7602 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.0315 121.5904 121.0626 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.1166 -121.5904 -117.2213 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.1829 121.4279 121.0185 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 1.9178 0.0 3.8413 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 117.7188 116.9816 117.7176 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -1.9817 0.0 -4.0426 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.2468 -121.4279 -121.2198 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.764 -114.6688 -95.8716 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.929 125.2257 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 4.0554 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.757 64.2899 83.0466 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.55 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -176.4236 -174.2691 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.019 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 119.0507 121.7602 116.9816 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -120.1517 -121.0626 -121.5904 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.1806 117.2213 121.5904 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.7497 -121.0185 -121.4279 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -1.9522 -3.8413 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -116.9981 -117.7176 -116.9816 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 2.0716 4.0426 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.8691 121.2198 121.4279 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.4993 114.6688 95.8716 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.656 -64.2899 -83.0466 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -1.7839 -2.6095 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 179.0608 178.4318 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -147.9053 -129.4206 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 32.9395 51.6207 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.1243 -95.8716 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 2.1509 1.0921 2.6095 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 160.9522 -179.1081 129.4206 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0302 83.0466 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -178.6946 -179.9897 -178.4318 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -19.8933 -0.1899 -51.6207 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 -0.538617 0.563909 -2.761051 2 6 0 0.007566 1.008306 -1.539519 3 6 0 0.903888 0.263068 -0.737402 4 6 0 -1.024153 0.000330 0.618944 5 6 0 -1.618112 0.787175 -0.395623 6 6 0 -2.495374 0.297631 -1.385072 7 1 0 -0.905328 1.280513 -3.480256 8 1 0 -0.284204 1.983230 -1.187159 9 1 0 -1.371292 1.835120 -0.421255 10 1 0 -2.792456 -0.740370 -1.393176 11 1 0 -3.149525 0.954996 -1.937532 12 1 0 -0.208000 -0.381153 -3.165180 13 1 0 1.679368 0.783856 -0.196414 14 1 0 1.245509 -0.689371 -1.114128 15 1 0 -1.256899 -1.051646 0.689254 16 1 0 -0.809229 0.418594 1.590602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409945 0.000000 3 C 2.503294 1.414979 0.000000 4 C 3.460886 2.596041 2.371930 0.000000 5 C 2.609676 2.000057 2.598458 1.414658 0.000000 6 C 2.406891 2.606458 3.460586 2.503789 1.410054 7 H 1.079470 2.161928 3.439725 4.296095 3.204123 8 H 2.134557 1.076924 2.138411 2.782342 1.958670 9 H 2.789976 1.958414 2.783476 2.137515 1.076924 10 H 2.941431 3.304453 3.885858 2.779238 2.169699 11 H 2.765497 3.182528 4.283601 3.458925 2.179650 12 H 1.079708 2.149380 2.746893 3.889888 3.320218 13 H 3.397822 2.156207 1.079470 2.930486 3.303493 14 H 2.732430 2.143728 1.079708 2.937787 3.301025 15 H 3.876926 3.287812 2.903932 1.079708 2.165340 16 H 4.362480 3.288248 2.894574 1.079470 2.176059 6 7 8 9 10 6 C 0.000000 7 H 2.807864 0.000000 8 H 2.787416 2.477479 0.000000 9 H 2.134567 3.143596 1.338023 0.000000 10 H 1.079708 3.464264 3.708338 3.097981 0.000000 11 H 1.079470 2.742696 3.135345 2.497163 1.816064 12 H 2.976846 1.829392 3.083614 3.714059 3.154116 13 H 4.367813 4.208437 2.505132 3.234538 4.873676 14 H 3.878375 3.755677 3.080285 3.701456 4.047917 15 H 2.767164 4.790343 3.698315 3.095115 2.606021 16 H 3.422331 5.144486 3.231051 2.523891 3.765544 11 12 13 14 15 11 H 0.000000 12 H 3.456152 0.000000 13 H 5.136048 3.705802 0.000000 14 H 4.764270 2.532686 1.789086 0.000000 15 H 3.809023 4.050482 3.574232 3.105716 0.000000 16 H 4.267604 4.859890 3.085442 3.572828 1.781697 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 1.214341 1.233338 -0.200496 2 6 0 0.995136 -0.010184 0.426837 3 6 0 1.167826 -1.269518 -0.194792 4 6 0 -1.203949 -1.242457 -0.193612 5 6 0 -1.004792 0.012475 0.428272 6 6 0 -1.192387 1.261299 -0.199023 7 1 0 1.417210 2.109917 0.395917 8 1 0 0.665059 -0.001265 1.451890 9 1 0 -0.672887 0.013075 1.452773 10 1 0 -1.544094 1.318521 -1.218237 11 1 0 -1.324771 2.167775 0.371969 12 1 0 1.609169 1.246318 -1.205339 13 1 0 1.537392 -2.096801 0.391960 14 1 0 1.554776 -1.285782 -1.202648 15 1 0 -1.550915 -1.287490 -1.215059 16 1 0 -1.547995 -2.093986 0.373650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3218363 3.9213366 2.3858991 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 228.6736050426 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= 7.03D-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=4724334. 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) = -231.439542890 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17641 -11.17387 -11.17231 -11.17176 -11.17043 Alpha occ. eigenvalues -- -11.16546 -1.11071 -1.01786 -0.92907 -0.88010 Alpha occ. eigenvalues -- -0.82008 -0.71530 -0.66643 -0.61314 -0.60535 Alpha occ. eigenvalues -- -0.56898 -0.54040 -0.53888 -0.51142 -0.49115 Alpha occ. eigenvalues -- -0.45361 -0.27210 -0.24860 Alpha virt. eigenvalues -- 0.10708 0.11265 0.24311 0.29467 0.31163 Alpha virt. eigenvalues -- 0.31970 0.34887 0.35053 0.36233 0.36654 Alpha virt. eigenvalues -- 0.37152 0.39934 0.48488 0.50203 0.54426 Alpha virt. eigenvalues -- 0.57993 0.62517 0.82525 0.85937 0.95249 Alpha virt. eigenvalues -- 0.96847 0.98169 1.02403 1.02983 1.03853 Alpha virt. eigenvalues -- 1.04882 1.07257 1.11055 1.16478 1.23076 Alpha virt. eigenvalues -- 1.23371 1.26077 1.26831 1.31636 1.32258 Alpha virt. eigenvalues -- 1.35656 1.36587 1.36974 1.37538 1.38238 Alpha virt. eigenvalues -- 1.45059 1.45677 1.60591 1.62574 1.73055 Alpha virt. eigenvalues -- 1.77836 1.82968 2.06992 2.13560 2.38725 Alpha virt. eigenvalues -- 3.02403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294568 0.495374 -0.075054 -0.004390 -0.066723 -0.008960 2 C 0.495374 5.850046 0.437393 -0.057825 -0.503734 -0.061508 3 C -0.075054 0.437393 5.271477 0.071624 -0.062318 -0.004480 4 C -0.004390 -0.057825 0.071624 5.247927 0.441235 -0.074847 5 C -0.066723 -0.503734 -0.062318 0.441235 5.862860 0.499254 6 C -0.008960 -0.061508 -0.004480 -0.074847 0.499254 5.268081 7 H 0.392196 -0.050755 0.002157 -0.000026 0.000960 -0.001176 8 H -0.044726 0.420720 -0.044416 0.001219 -0.040671 0.001577 9 H 0.001940 -0.038561 0.001519 -0.043913 0.419688 -0.044001 10 H -0.000534 0.001113 0.000108 0.000478 -0.050402 0.395244 11 H -0.001383 0.000806 -0.000030 0.001989 -0.047815 0.390956 12 H 0.397009 -0.053794 0.000113 0.000112 0.001183 -0.000362 13 H 0.002149 -0.050089 0.391457 -0.001968 0.000470 -0.000011 14 H -0.000189 -0.055764 0.395145 -0.001546 0.001348 0.000180 15 H 0.000177 0.001284 -0.001778 0.393548 -0.052087 0.000282 16 H -0.000019 0.000327 -0.002379 0.390457 -0.046994 0.001945 7 8 9 10 11 12 1 C 0.392196 -0.044726 0.001940 -0.000534 -0.001383 0.397009 2 C -0.050755 0.420720 -0.038561 0.001113 0.000806 -0.053794 3 C 0.002157 -0.044416 0.001519 0.000108 -0.000030 0.000113 4 C -0.000026 0.001219 -0.043913 0.000478 0.001989 0.000112 5 C 0.000960 -0.040671 0.419688 -0.050402 -0.047815 0.001183 6 C -0.001176 0.001577 -0.044001 0.395244 0.390956 -0.000362 7 H 0.466511 -0.000969 0.000119 0.000003 -0.000128 -0.023136 8 H -0.000969 0.484750 -0.020699 -0.000067 0.000137 0.002065 9 H 0.000119 -0.020699 0.479410 0.001893 -0.000810 -0.000072 10 H 0.000003 -0.000067 0.001893 0.463529 -0.024150 -0.000151 11 H -0.000128 0.000137 -0.000810 -0.024150 0.462726 0.000007 12 H -0.023136 0.002065 -0.000072 -0.000151 0.000007 0.467670 13 H -0.000058 -0.001907 0.000104 0.000001 0.000000 -0.000004 14 H 0.000025 0.002290 -0.000076 -0.000016 0.000002 0.001757 15 H 0.000001 -0.000070 0.002081 0.001436 0.000023 -0.000016 16 H 0.000000 0.000101 -0.001661 0.000000 -0.000046 0.000001 13 14 15 16 1 C 0.002149 -0.000189 0.000177 -0.000019 2 C -0.050089 -0.055764 0.001284 0.000327 3 C 0.391457 0.395145 -0.001778 -0.002379 4 C -0.001968 -0.001546 0.393548 0.390457 5 C 0.000470 0.001348 -0.052087 -0.046994 6 C -0.000011 0.000180 0.000282 0.001945 7 H -0.000058 0.000025 0.000001 0.000000 8 H -0.001907 0.002290 -0.000070 0.000101 9 H 0.000104 -0.000076 0.002081 -0.001661 10 H 0.000001 -0.000016 0.001436 0.000000 11 H 0.000000 0.000002 0.000023 -0.000046 12 H -0.000004 0.001757 -0.000016 0.000001 13 H 0.475773 -0.028402 0.000008 -0.000111 14 H -0.028402 0.479885 -0.000159 0.000010 15 H 0.000008 -0.000159 0.473444 -0.028531 16 H -0.000111 0.000010 -0.028531 0.470674 Mulliken charges: 1 1 C -0.381436 2 C -0.335034 3 C -0.380538 4 C -0.364074 5 C -0.356255 6 C -0.362174 7 H 0.214275 8 H 0.240665 9 H 0.243037 10 H 0.211515 11 H 0.217717 12 H 0.207617 13 H 0.212590 14 H 0.205510 15 H 0.210356 16 H 0.216227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040456 2 C -0.094369 3 C 0.037563 4 C 0.062510 5 C -0.113218 6 C 0.067057 Electronic spatial extent (au): = 591.7395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0305 Y= 0.1639 Z= 0.3133 Tot= 0.3549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0911 YY= -36.9763 ZZ= -36.6446 XY= 0.1001 XZ= 0.1709 YZ= -0.0991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1871 YY= 1.9277 ZZ= 2.2594 XY= 0.1001 XZ= 0.1709 YZ= -0.0991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6323 YYY= 2.4568 ZZZ= -0.1741 XYY= -0.5797 XXY= -2.2351 XXZ= -5.9501 XZZ= 0.0143 YZZ= 0.2175 YYZ= 2.8506 XYZ= 0.1227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.3735 YYYY= -330.3136 ZZZZ= -90.9950 XXXY= 1.0886 XXXZ= 0.2711 YYYX= 0.0353 YYYZ= 0.5606 ZZZX= 0.3577 ZZZY= -0.2392 XXYY= -104.5279 XXZZ= -74.8092 YYZZ= -71.6358 XXYZ= -1.2702 YYXZ= 0.7903 ZZXY= 0.0453 N-N= 2.286736050426D+02 E-N=-9.952958032336D+02 KE= 2.310963164482D+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 0.046803395 0.019030954 0.036556104 2 6 0.117782718 -0.006567564 -0.116151169 3 6 -0.017107444 0.012600950 -0.025670673 4 6 -0.014298010 0.009952861 -0.022840907 5 6 -0.147602791 -0.044303199 0.070864945 6 6 0.018234028 0.013290860 0.051844930 7 1 -0.010248198 -0.003636770 0.009281983 8 1 0.043544004 -0.001798525 -0.031662966 9 1 -0.043536342 -0.013866920 0.029525042 10 1 0.007315897 0.002806896 0.000310115 11 1 0.013074129 0.001655201 -0.002883929 12 1 -0.006333021 0.000790819 0.004768745 13 1 -0.014464939 0.001126793 0.012651788 14 1 -0.008488351 -0.001034436 0.003080369 15 1 0.002136648 0.002402366 -0.008964504 16 1 0.013188276 0.007549715 -0.010709873 ------------------------------------------------------------------- Cartesian Forces: Max 0.147602791 RMS 0.038853920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105139891 RMS 0.031807649 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01810 0.01924 0.01926 0.03301 Eigenvalues --- 0.03359 0.03868 0.04297 0.05084 0.05178 Eigenvalues --- 0.05246 0.05321 0.05667 0.06094 0.07358 Eigenvalues --- 0.07616 0.07684 0.08012 0.08260 0.08792 Eigenvalues --- 0.08845 0.10221 0.10394 0.12377 0.15991 Eigenvalues --- 0.15999 0.17497 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.38794 0.41462 Eigenvalues --- 0.42612 0.437561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D15 D11 D12 1 0.22674 0.22568 0.22429 0.22248 0.22109 D30 D26 D27 D28 D23 1 0.22089 0.21920 0.21336 0.20060 0.19929 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06665 -0.06665 0.01837 0.05667 2 R2 -0.57796 0.57796 0.00033 0.01810 3 R3 0.00421 -0.00421 0.01852 0.01924 4 R4 0.00350 -0.00350 -0.01720 0.01926 5 R5 -0.06658 0.06658 -0.01347 0.03301 6 R6 0.00000 0.00000 -0.06349 0.03359 7 R7 0.57796 -0.57796 -0.00010 0.03868 8 R8 -0.00421 0.00421 0.06599 0.04297 9 R9 -0.00350 0.00350 -0.00619 0.05084 10 R10 -0.06659 0.06659 0.00423 0.05178 11 R11 -0.00350 0.00350 -0.00642 0.05246 12 R12 -0.00421 0.00421 -0.00250 0.05321 13 R13 0.06652 -0.06652 -0.00009 0.00753 14 R14 0.00000 0.00000 0.00409 0.06094 15 R15 0.00350 -0.00350 -0.00138 0.07358 16 R16 0.00421 -0.00421 0.00806 0.07616 17 A1 0.11264 -0.11264 0.00275 0.07684 18 A2 -0.02750 0.02750 0.00021 0.08012 19 A3 -0.03407 0.03407 -0.00143 0.08260 20 A4 0.04489 -0.04489 0.00168 0.08792 21 A5 0.01671 -0.01671 -0.00335 0.08845 22 A6 -0.01941 0.01941 -0.02890 0.10221 23 A7 0.00007 -0.00007 -0.06921 0.10394 24 A8 -0.01330 0.01330 -0.00068 0.12377 25 A9 0.01324 -0.01324 0.00048 0.15991 26 A10 -0.11254 0.11254 -0.00004 0.15999 27 A11 0.04767 -0.04767 0.00025 0.17497 28 A12 0.03916 -0.03916 0.05039 0.21965 29 A13 -0.04691 0.04691 0.00077 0.36028 30 A14 -0.01757 0.01757 -0.00228 0.36030 31 A15 0.02923 -0.02923 -0.00221 0.36030 32 A16 -0.11285 0.11285 -0.00218 0.36030 33 A17 -0.00013 0.00013 0.00068 0.36056 34 A18 -0.02955 0.02955 -0.00278 0.36058 35 A19 0.02130 -0.02130 -0.00282 0.36058 36 A20 0.02996 -0.02996 -0.00223 0.36058 37 A21 0.02810 -0.02810 -0.01209 0.36369 38 A22 0.00008 -0.00008 -0.01189 0.36369 39 A23 0.01320 -0.01320 0.00207 0.38794 40 A24 -0.01327 0.01327 0.00068 0.41462 41 A25 0.11312 -0.11312 -0.00948 0.42612 42 A26 -0.00103 0.00103 -0.06460 0.43756 43 A27 0.02741 -0.02741 0.000001000.00000 44 A28 -0.01678 0.01678 0.000001000.00000 45 A29 -0.01068 0.01068 0.000001000.00000 46 A30 -0.02236 0.02236 0.000001000.00000 47 D1 0.05669 -0.05669 0.000001000.00000 48 D2 0.05608 -0.05608 0.000001000.00000 49 D3 0.17414 -0.17414 0.000001000.00000 50 D4 0.17352 -0.17352 0.000001000.00000 51 D5 -0.02074 0.02074 0.000001000.00000 52 D6 -0.02136 0.02136 0.000001000.00000 53 D7 0.00005 -0.00005 0.000001000.00000 54 D8 -0.01771 0.01771 0.000001000.00000 55 D9 -0.00535 0.00535 0.000001000.00000 56 D10 0.01697 -0.01697 0.000001000.00000 57 D11 -0.00079 0.00079 0.000001000.00000 58 D12 0.01157 -0.01157 0.000001000.00000 59 D13 0.00545 -0.00545 0.000001000.00000 60 D14 -0.01231 0.01231 0.000001000.00000 61 D15 0.00005 -0.00005 0.000001000.00000 62 D16 0.05682 -0.05682 0.000001000.00000 63 D17 0.16889 -0.16889 0.000001000.00000 64 D18 -0.01898 0.01898 0.000001000.00000 65 D19 0.05732 -0.05732 0.000001000.00000 66 D20 0.16939 -0.16939 0.000001000.00000 67 D21 -0.01848 0.01848 0.000001000.00000 68 D22 0.00004 -0.00004 0.000001000.00000 69 D23 -0.01288 0.01288 0.000001000.00000 70 D24 0.00353 -0.00353 0.000001000.00000 71 D25 0.00891 -0.00891 0.000001000.00000 72 D26 -0.00401 0.00401 0.000001000.00000 73 D27 0.01240 -0.01240 0.000001000.00000 74 D28 -0.00023 0.00023 0.000001000.00000 75 D29 -0.01315 0.01315 0.000001000.00000 76 D30 0.00327 -0.00327 0.000001000.00000 77 D31 -0.05703 0.05703 0.000001000.00000 78 D32 -0.05711 0.05711 0.000001000.00000 79 D33 0.00552 -0.00552 0.000001000.00000 80 D34 0.00544 -0.00544 0.000001000.00000 81 D35 -0.15633 0.15633 0.000001000.00000 82 D36 -0.15641 0.15641 0.000001000.00000 83 D37 -0.05673 0.05673 0.000001000.00000 84 D38 0.00671 -0.00671 0.000001000.00000 85 D39 -0.15892 0.15892 0.000001000.00000 86 D40 -0.05645 0.05645 0.000001000.00000 87 D41 0.00700 -0.00700 0.000001000.00000 88 D42 -0.15864 0.15864 0.000001000.00000 RFO step: Lambda0=6.209814705D-02 Lambda=-1.07814301D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03357221 RMS(Int)= 0.00286344 Iteration 2 RMS(Cart)= 0.00404248 RMS(Int)= 0.00027663 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00027662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66441 -0.07612 0.00000 0.01580 0.01579 2.68020 R2 4.54836 0.10514 0.00000 -0.16473 -0.16479 4.38357 R3 2.03990 -0.00512 0.00000 0.00089 0.00089 2.04079 R4 2.04035 -0.00442 0.00000 0.00072 0.00072 2.04107 R5 2.67392 -0.04825 0.00000 -0.02728 -0.02731 2.64661 R6 2.03509 -0.02379 0.00000 -0.00254 -0.00254 2.03255 R7 4.48230 0.08154 0.00000 0.22709 0.22715 4.70945 R8 2.03990 -0.00351 0.00000 -0.00182 -0.00182 2.03809 R9 2.04035 -0.00285 0.00000 -0.00150 -0.00150 2.03885 R10 2.67332 -0.05201 0.00000 -0.02763 -0.02761 2.64570 R11 2.04035 -0.00339 0.00000 -0.00156 -0.00156 2.03879 R12 2.03990 -0.00409 0.00000 -0.00188 -0.00188 2.03802 R13 2.66462 -0.07963 0.00000 0.01544 0.01546 2.68008 R14 2.03509 -0.02417 0.00000 -0.00258 -0.00258 2.03251 R15 2.04035 -0.00471 0.00000 0.00069 0.00069 2.04104 R16 2.03990 -0.00544 0.00000 0.00086 0.00086 2.04076 A1 1.42479 0.03530 0.00000 0.04831 0.04821 1.47301 A2 2.09392 -0.00219 0.00000 -0.01005 -0.01130 2.08262 A3 2.07321 -0.00602 0.00000 -0.01291 -0.01340 2.05981 A4 1.74990 0.01374 0.00000 0.01833 0.01875 1.76865 A5 1.94560 -0.04763 0.00000 -0.00496 -0.00480 1.94079 A6 2.02162 0.00736 0.00000 -0.00568 -0.00619 2.01543 A7 2.17792 0.04716 0.00000 0.00604 0.00604 2.18396 A8 2.05313 -0.02397 0.00000 -0.00766 -0.00767 2.04546 A9 2.05210 -0.02337 0.00000 0.00157 0.00155 2.05366 A10 1.43800 0.04159 0.00000 -0.02787 -0.02789 1.41011 A11 2.07724 -0.00782 0.00000 0.01507 0.01442 2.09166 A12 2.05695 -0.00918 0.00000 0.01161 0.01092 2.06787 A13 1.92923 0.00852 0.00000 -0.01488 -0.01469 1.91454 A14 1.93799 -0.04714 0.00000 -0.01664 -0.01645 1.92154 A15 1.95319 0.01395 0.00000 0.01224 0.01160 1.96479 A16 1.43999 0.04324 0.00000 -0.02779 -0.02782 1.41217 A17 1.89693 -0.04814 0.00000 -0.01069 -0.01060 1.88633 A18 1.88595 0.00790 0.00000 -0.00879 -0.00871 1.87724 A19 2.09222 -0.00941 0.00000 0.00525 0.00476 2.09698 A20 2.11021 -0.00866 0.00000 0.00865 0.00820 2.11841 A21 1.94102 0.01438 0.00000 0.01206 0.01178 1.95280 A22 2.17896 0.04572 0.00000 0.00573 0.00574 2.18470 A23 2.05114 -0.02271 0.00000 0.00169 0.00167 2.05281 A24 2.05299 -0.02332 0.00000 -0.00752 -0.00753 2.04546 A25 1.42726 0.03750 0.00000 0.04879 0.04869 1.47595 A26 1.90261 -0.04831 0.00000 -0.01108 -0.01106 1.89155 A27 1.70390 0.01278 0.00000 0.01236 0.01260 1.71650 A28 2.10624 -0.00670 0.00000 -0.00718 -0.00744 2.09880 A29 2.12318 -0.00298 0.00000 -0.00454 -0.00553 2.11766 A30 1.99859 0.00812 0.00000 -0.00634 -0.00661 1.99199 D1 1.83941 -0.06539 0.00000 0.00033 0.00028 1.83969 D2 -1.29382 -0.03872 0.00000 0.00825 0.00821 -1.28561 D3 -2.74961 -0.02945 0.00000 0.04949 0.04919 -2.70042 D4 0.40035 -0.00278 0.00000 0.05742 0.05712 0.45747 D5 -0.07980 -0.02949 0.00000 -0.01911 -0.01893 -0.09872 D6 3.07016 -0.00282 0.00000 -0.01118 -0.01100 3.05917 D7 -0.00005 0.00055 0.00000 0.00013 0.00013 0.00008 D8 -2.08922 -0.00269 0.00000 -0.00727 -0.00704 -2.09625 D9 2.11240 -0.00099 0.00000 -0.00218 -0.00169 2.11070 D10 -2.07898 -0.00071 0.00000 0.00555 0.00505 -2.07393 D11 2.11504 -0.00395 0.00000 -0.00185 -0.00212 2.11292 D12 0.03347 -0.00225 0.00000 0.00324 0.00322 0.03669 D13 2.05458 0.00510 0.00000 0.00379 0.00357 2.05815 D14 -0.03459 0.00186 0.00000 -0.00361 -0.00360 -0.03819 D15 -2.11616 0.00356 0.00000 0.00148 0.00174 -2.11441 D16 -1.84593 0.06242 0.00000 0.03808 0.03802 -1.80791 D17 2.52949 0.03059 0.00000 0.06939 0.06965 2.59914 D18 0.07078 0.02997 0.00000 0.00549 0.00528 0.07606 D19 1.28730 0.03576 0.00000 0.03012 0.03002 1.31732 D20 -0.62046 0.00393 0.00000 0.06143 0.06164 -0.55882 D21 -3.07917 0.00331 0.00000 -0.00247 -0.00273 -3.08190 D22 -0.00033 -0.00056 0.00000 -0.00010 -0.00010 -0.00044 D23 2.07783 0.00126 0.00000 -0.00368 -0.00360 2.07423 D24 -2.09704 -0.00475 0.00000 -0.00053 -0.00058 -2.09762 D25 2.06264 0.00619 0.00000 0.00542 0.00544 2.06808 D26 -2.14239 0.00802 0.00000 0.00184 0.00195 -2.14043 D27 -0.03407 0.00201 0.00000 0.00499 0.00497 -0.02911 D28 -2.04200 -0.00368 0.00000 -0.00165 -0.00171 -2.04371 D29 0.03616 -0.00185 0.00000 -0.00523 -0.00520 0.03095 D30 2.14447 -0.00786 0.00000 -0.00208 -0.00219 2.14228 D31 1.84131 -0.06304 0.00000 -0.03833 -0.03826 1.80305 D32 -1.28554 -0.03656 0.00000 -0.03028 -0.03018 -1.31572 D33 -0.03114 -0.03134 0.00000 -0.01063 -0.01055 -0.04169 D34 3.12520 -0.00486 0.00000 -0.00258 -0.00247 3.12273 D35 -2.58143 -0.02887 0.00000 -0.06450 -0.06460 -2.64604 D36 0.57490 -0.00238 0.00000 -0.05644 -0.05652 0.51838 D37 -1.83477 0.06563 0.00000 -0.00024 -0.00020 -1.83497 D38 0.03754 0.03082 0.00000 0.01475 0.01469 0.05223 D39 2.80915 0.02746 0.00000 -0.04493 -0.04480 2.76435 D40 1.29207 0.03912 0.00000 -0.00823 -0.00818 1.28389 D41 -3.11881 0.00432 0.00000 0.00676 0.00671 -3.11210 D42 -0.34720 0.00095 0.00000 -0.05292 -0.05278 -0.39998 Item Value Threshold Converged? Maximum Force 0.105140 0.000450 NO RMS Force 0.031808 0.000300 NO Maximum Displacement 0.096130 0.001800 NO RMS Displacement 0.036416 0.001200 NO Predicted change in Energy=-1.200576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578252 0.553170 -2.740580 2 6 0 0.032555 1.009361 -1.544594 3 6 0 0.948954 0.278508 -0.778082 4 6 0 -1.075023 0.001924 0.649415 5 6 0 -1.629671 0.782681 -0.371814 6 6 0 -2.462163 0.296037 -1.411780 7 1 0 -0.926352 1.274370 -3.465127 8 1 0 -0.242926 1.988291 -1.194342 9 1 0 -1.391466 1.831470 -0.382896 10 1 0 -2.754725 -0.743436 -1.433248 11 1 0 -3.126695 0.953017 -1.953081 12 1 0 -0.254340 -0.393903 -3.146447 13 1 0 1.716951 0.794368 -0.223781 14 1 0 1.277298 -0.681236 -1.145684 15 1 0 -1.300843 -1.051338 0.709671 16 1 0 -0.850158 0.420905 1.617402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418301 0.000000 3 C 2.501838 1.400526 0.000000 4 C 3.470262 2.656188 2.492133 0.000000 5 C 2.601770 2.046898 2.658674 1.400045 0.000000 6 C 2.319687 2.598093 3.469524 2.501837 1.418236 7 H 1.079941 2.162910 3.424723 4.309371 3.210140 8 H 2.136087 1.075579 2.125372 2.835045 2.013233 9 H 2.802506 2.013266 2.836446 2.124392 1.075557 10 H 2.850849 3.294484 3.897544 2.777489 2.172883 11 H 2.697146 3.186048 4.294939 3.447742 2.184147 12 H 1.080090 2.148811 2.740293 3.903686 3.312774 13 H 3.414734 2.151269 1.078508 3.030768 3.349915 14 H 2.740532 2.136968 1.078912 3.036857 3.345504 15 H 3.873088 3.332587 3.007238 1.078882 2.154383 16 H 4.368459 3.335219 2.999237 1.078475 2.166911 6 7 8 9 10 6 C 0.000000 7 H 2.744464 0.000000 8 H 2.799289 2.476535 0.000000 9 H 2.136013 3.166519 1.414984 0.000000 10 H 1.080073 3.397502 3.718675 3.097072 0.000000 11 H 1.079922 2.689063 3.156518 2.499637 1.812882 12 H 2.891292 1.826552 3.079885 3.725930 3.051090 13 H 4.373176 4.209962 2.491698 3.280724 4.880936 14 H 3.874202 3.749705 3.072429 3.744040 4.042743 15 H 2.768509 4.793548 3.739491 3.084234 2.607811 16 H 3.433671 5.154252 3.275872 2.506771 3.780149 11 12 13 14 15 11 H 0.000000 12 H 3.389504 0.000000 13 H 5.145538 3.720209 0.000000 14 H 4.766323 2.536045 1.794605 0.000000 15 H 3.800187 4.049325 3.658557 3.197832 0.000000 16 H 4.267800 4.869617 3.181113 3.657244 1.787342 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 1.173989 1.236995 -0.194799 2 6 0 1.018206 -0.028523 0.426309 3 6 0 1.224846 -1.264323 -0.199447 4 6 0 -1.267045 -1.229594 -0.198502 5 6 0 -1.028497 -0.000286 0.427616 6 6 0 -1.145473 1.269282 -0.193598 7 1 0 1.398631 2.100630 0.413429 8 1 0 0.702751 -0.035959 1.454562 9 1 0 -0.712110 -0.017344 1.455445 10 1 0 -1.485500 1.345597 -1.215907 11 1 0 -1.289470 2.167849 0.387844 12 1 0 1.564450 1.263479 -1.201493 13 1 0 1.576851 -2.105397 0.376631 14 1 0 1.595097 -1.272356 -1.212808 15 1 0 -1.602691 -1.259568 -1.223406 16 1 0 -1.604173 -2.088242 0.360225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3280292 3.8485838 2.3612923 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 227.9670753786 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= 7.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004192 0.000092 0.001527 Ang= -0.51 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) = -231.461419634 A.U. after 15 cycles NFock= 15 Conv=0.26D-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 0.005549895 0.003463211 0.033057521 2 6 0.127848721 -0.011242167 -0.070415368 3 6 -0.007818970 0.028103181 -0.055992328 4 6 -0.049663646 0.019927446 -0.022934163 5 6 -0.107442747 -0.044709679 0.094580876 6 6 0.030899654 0.004725288 0.008083881 7 1 -0.005864849 -0.002704037 0.008192667 8 1 0.035365904 -0.000690227 -0.026104254 9 1 -0.035990661 -0.010569438 0.024020564 10 1 0.006085576 0.003510423 0.001655077 11 1 0.009871918 0.001873519 0.001668073 12 1 -0.005685743 0.001649211 0.004136311 13 1 -0.015869124 0.000087401 0.015840723 14 1 -0.007944394 -0.001766809 0.003501075 15 1 0.003215644 0.001382325 -0.008268332 16 1 0.017442819 0.006960353 -0.011022324 ------------------------------------------------------------------- Cartesian Forces: Max 0.127848721 RMS 0.035012411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089697190 RMS 0.027219655 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 --- -0.15616 0.00741 0.01817 0.01925 0.01996 Eigenvalues --- 0.03307 0.03656 0.03950 0.04972 0.05074 Eigenvalues --- 0.05205 0.05411 0.05562 0.05964 0.07390 Eigenvalues --- 0.07675 0.07765 0.07953 0.08162 0.08527 Eigenvalues --- 0.08704 0.10269 0.10900 0.12309 0.15977 Eigenvalues --- 0.15997 0.17542 0.21754 0.35961 0.36030 Eigenvalues --- 0.36030 0.36030 0.36037 0.36056 0.36058 Eigenvalues --- 0.36058 0.36076 0.36369 0.37022 0.38901 Eigenvalues --- 0.41450 0.436511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D4 D17 1 0.57125 -0.56919 -0.17816 -0.17815 -0.17787 D20 D39 D42 D35 D36 1 -0.17766 0.16527 0.16501 0.16417 0.16413 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06597 -0.06597 -0.02662 -0.15616 2 R2 -0.57125 0.57125 -0.00001 0.00741 3 R3 0.00415 -0.00415 0.00010 0.01817 4 R4 0.00345 -0.00345 0.00008 0.01925 5 R5 -0.06568 0.06568 -0.00912 0.01996 6 R6 0.00008 -0.00008 -0.00051 0.03307 7 R7 0.56919 -0.56919 -0.02208 0.03656 8 R8 -0.00412 0.00412 -0.00074 0.03950 9 R9 -0.00342 0.00342 0.00871 0.04972 10 R10 -0.06556 0.06556 -0.02501 0.05074 11 R11 -0.00342 0.00342 0.05302 0.05205 12 R12 -0.00411 0.00411 -0.01846 0.05411 13 R13 0.06588 -0.06588 0.02461 0.05562 14 R14 0.00009 -0.00009 -0.00231 0.05964 15 R15 0.00345 -0.00345 -0.00126 0.07390 16 R16 0.00415 -0.00415 -0.00110 0.07675 17 A1 0.11074 -0.11074 0.00510 0.07765 18 A2 -0.03401 0.03401 0.00022 0.07953 19 A3 -0.03746 0.03746 -0.00449 0.08162 20 A4 0.05308 -0.05308 -0.00323 0.08527 21 A5 0.01747 -0.01747 -0.00055 0.08704 22 A6 -0.02454 0.02454 -0.00736 0.10269 23 A7 -0.00038 0.00038 -0.07408 0.10900 24 A8 -0.01286 0.01286 -0.00089 0.12309 25 A9 0.01323 -0.01323 0.00114 0.15977 26 A10 -0.11123 0.11123 -0.00008 0.15997 27 A11 0.04316 -0.04316 -0.00029 0.17542 28 A12 0.03538 -0.03538 0.04067 0.21754 29 A13 -0.05316 0.05316 0.00168 0.35961 30 A14 -0.01548 0.01548 -0.00077 0.36030 31 A15 0.02868 -0.02868 0.00000 0.36030 32 A16 -0.11169 0.11169 -0.00307 0.36030 33 A17 0.00095 -0.00095 -0.00091 0.36037 34 A18 -0.03654 0.03654 -0.00154 0.36056 35 A19 0.01896 -0.01896 0.00000 0.36058 36 A20 0.02688 -0.02688 -0.00068 0.36058 37 A21 0.02881 -0.02881 -0.00594 0.36076 38 A22 -0.00043 0.00043 0.00009 0.36369 39 A23 0.01326 -0.01326 -0.02027 0.37022 40 A24 -0.01283 0.01283 -0.00207 0.38901 41 A25 0.11103 -0.11103 -0.00054 0.41450 42 A26 -0.00060 0.00060 -0.05798 0.43651 43 A27 0.03553 -0.03553 0.000001000.00000 44 A28 -0.01904 0.01904 0.000001000.00000 45 A29 -0.01580 0.01580 0.000001000.00000 46 A30 -0.02555 0.02555 0.000001000.00000 47 D1 0.05596 -0.05596 0.000001000.00000 48 D2 0.05595 -0.05595 0.000001000.00000 49 D3 0.17816 -0.17816 0.000001000.00000 50 D4 0.17815 -0.17815 0.000001000.00000 51 D5 -0.01913 0.01913 0.000001000.00000 52 D6 -0.01913 0.01913 0.000001000.00000 53 D7 0.00005 -0.00005 0.000001000.00000 54 D8 -0.01629 0.01629 0.000001000.00000 55 D9 -0.00407 0.00407 0.000001000.00000 56 D10 0.01546 -0.01546 0.000001000.00000 57 D11 -0.00088 0.00088 0.000001000.00000 58 D12 0.01134 -0.01134 0.000001000.00000 59 D13 0.00421 -0.00421 0.000001000.00000 60 D14 -0.01212 0.01212 0.000001000.00000 61 D15 0.00009 -0.00009 0.000001000.00000 62 D16 0.05582 -0.05582 0.000001000.00000 63 D17 0.17787 -0.17787 0.000001000.00000 64 D18 -0.01920 0.01920 0.000001000.00000 65 D19 0.05561 -0.05561 0.000001000.00000 66 D20 0.17766 -0.17766 0.000001000.00000 67 D21 -0.01941 0.01941 0.000001000.00000 68 D22 0.00007 -0.00007 0.000001000.00000 69 D23 -0.01177 0.01177 0.000001000.00000 70 D24 0.00232 -0.00232 0.000001000.00000 71 D25 0.00986 -0.00986 0.000001000.00000 72 D26 -0.00198 0.00198 0.000001000.00000 73 D27 0.01212 -0.01212 0.000001000.00000 74 D28 -0.00104 0.00104 0.000001000.00000 75 D29 -0.01288 0.01288 0.000001000.00000 76 D30 0.00121 -0.00121 0.000001000.00000 77 D31 -0.05561 0.05561 0.000001000.00000 78 D32 -0.05556 0.05556 0.000001000.00000 79 D33 0.00571 -0.00571 0.000001000.00000 80 D34 0.00576 -0.00576 0.000001000.00000 81 D35 -0.16417 0.16417 0.000001000.00000 82 D36 -0.16413 0.16413 0.000001000.00000 83 D37 -0.05641 0.05641 0.000001000.00000 84 D38 0.00584 -0.00584 0.000001000.00000 85 D39 -0.16527 0.16527 0.000001000.00000 86 D40 -0.05616 0.05616 0.000001000.00000 87 D41 0.00610 -0.00610 0.000001000.00000 88 D42 -0.16501 0.16501 0.000001000.00000 RFO step: Lambda0=4.414147000D-03 Lambda=-8.10405452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06947316 RMS(Int)= 0.00299287 Iteration 2 RMS(Cart)= 0.00399449 RMS(Int)= 0.00044194 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00044191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68020 -0.04236 0.00000 -0.03085 -0.03085 2.64935 R2 4.38357 0.06445 0.00000 0.21749 0.21749 4.60107 R3 2.04079 -0.00541 0.00000 -0.00396 -0.00396 2.03683 R4 2.04107 -0.00471 0.00000 -0.00343 -0.00343 2.03765 R5 2.64661 -0.06902 0.00000 -0.03072 -0.03072 2.61590 R6 2.03255 -0.01819 0.00000 -0.01161 -0.01161 2.02094 R7 4.70945 0.08970 0.00000 0.09764 0.09763 4.80708 R8 2.03809 -0.00312 0.00000 -0.00151 -0.00151 2.03657 R9 2.03885 -0.00204 0.00000 -0.00091 -0.00091 2.03794 R10 2.64570 -0.07210 0.00000 -0.03237 -0.03237 2.61333 R11 2.03879 -0.00248 0.00000 -0.00119 -0.00119 2.03760 R12 2.03802 -0.00355 0.00000 -0.00179 -0.00179 2.03623 R13 2.68008 -0.04584 0.00000 -0.03286 -0.03285 2.64722 R14 2.03251 -0.01852 0.00000 -0.01183 -0.01183 2.02068 R15 2.04104 -0.00506 0.00000 -0.00366 -0.00366 2.03739 R16 2.04076 -0.00577 0.00000 -0.00419 -0.00419 2.03656 A1 1.47301 0.03587 0.00000 0.04206 0.04134 1.51435 A2 2.08262 -0.00381 0.00000 0.00004 -0.00024 2.08238 A3 2.05981 -0.00615 0.00000 -0.00286 -0.00197 2.05783 A4 1.76865 0.01000 0.00000 0.00532 0.00548 1.77413 A5 1.94079 -0.04073 0.00000 -0.05788 -0.05787 1.88293 A6 2.01543 0.00710 0.00000 0.00873 0.00825 2.02367 A7 2.18396 0.03644 0.00000 0.02715 0.02700 2.21096 A8 2.04546 -0.01724 0.00000 -0.01081 -0.01116 2.03430 A9 2.05366 -0.01952 0.00000 -0.01695 -0.01730 2.03636 A10 1.41011 0.02847 0.00000 0.06440 0.06372 1.47383 A11 2.09166 -0.00411 0.00000 -0.01012 -0.01106 2.08060 A12 2.06787 -0.00564 0.00000 -0.01131 -0.01012 2.05775 A13 1.91454 0.00765 0.00000 0.01164 0.01205 1.92660 A14 1.92154 -0.04072 0.00000 -0.05377 -0.05372 1.86782 A15 1.96479 0.01159 0.00000 0.00793 0.00754 1.97233 A16 1.41217 0.03083 0.00000 0.06644 0.06578 1.47795 A17 1.88633 -0.04143 0.00000 -0.05655 -0.05649 1.82985 A18 1.87724 0.00675 0.00000 0.00935 0.00981 1.88705 A19 2.09698 -0.00647 0.00000 -0.01035 -0.00915 2.08783 A20 2.11841 -0.00525 0.00000 -0.00979 -0.01075 2.10766 A21 1.95280 0.01221 0.00000 0.00887 0.00847 1.96127 A22 2.18470 0.03515 0.00000 0.02544 0.02532 2.21002 A23 2.05281 -0.01882 0.00000 -0.01606 -0.01641 2.03640 A24 2.04546 -0.01677 0.00000 -0.01021 -0.01057 2.03489 A25 1.47595 0.03689 0.00000 0.04261 0.04191 1.51786 A26 1.89155 -0.04097 0.00000 -0.05428 -0.05412 1.83743 A27 1.71650 0.01009 0.00000 0.01002 0.01045 1.72695 A28 2.09880 -0.00659 0.00000 -0.00730 -0.00654 2.09226 A29 2.11766 -0.00472 0.00000 -0.00478 -0.00526 2.11240 A30 1.99199 0.00788 0.00000 0.01157 0.01140 2.00339 D1 1.83969 -0.05405 0.00000 -0.10614 -0.10638 1.73331 D2 -1.28561 -0.02996 0.00000 -0.06027 -0.06026 -1.34587 D3 -2.70042 -0.02273 0.00000 -0.07677 -0.07707 -2.77749 D4 0.45747 0.00136 0.00000 -0.03090 -0.03095 0.42652 D5 -0.09872 -0.02622 0.00000 -0.06243 -0.06251 -0.16123 D6 3.05917 -0.00213 0.00000 -0.01657 -0.01639 3.04278 D7 0.00008 0.00064 0.00000 0.00073 0.00072 0.00079 D8 -2.09625 -0.00114 0.00000 -0.00108 -0.00041 -2.09666 D9 2.11070 -0.00015 0.00000 0.00053 0.00102 2.11172 D10 -2.07393 -0.00173 0.00000 -0.00666 -0.00702 -2.08095 D11 2.11292 -0.00351 0.00000 -0.00847 -0.00814 2.10478 D12 0.03669 -0.00252 0.00000 -0.00686 -0.00671 0.02998 D13 2.05815 0.00405 0.00000 0.00845 0.00764 2.06578 D14 -0.03819 0.00226 0.00000 0.00664 0.00651 -0.03167 D15 -2.11441 0.00326 0.00000 0.00825 0.00794 -2.10647 D16 -1.80791 0.05675 0.00000 0.09463 0.09480 -1.71311 D17 2.59914 0.03231 0.00000 0.04586 0.04622 2.64535 D18 0.07606 0.02514 0.00000 0.06673 0.06670 0.14276 D19 1.31732 0.03258 0.00000 0.04862 0.04868 1.36600 D20 -0.55882 0.00814 0.00000 -0.00015 0.00010 -0.55872 D21 -3.08190 0.00096 0.00000 0.02073 0.02058 -3.06132 D22 -0.00044 -0.00034 0.00000 -0.00051 -0.00050 -0.00093 D23 2.07423 0.00174 0.00000 0.00766 0.00647 2.08070 D24 -2.09762 -0.00324 0.00000 -0.00837 -0.00927 -2.10690 D25 2.06808 0.00446 0.00000 0.00942 0.01034 2.07842 D26 -2.14043 0.00654 0.00000 0.01759 0.01730 -2.12313 D27 -0.02911 0.00157 0.00000 0.00156 0.00156 -0.02754 D28 -2.04371 -0.00347 0.00000 -0.00933 -0.00815 -2.05186 D29 0.03095 -0.00139 0.00000 -0.00117 -0.00119 0.02977 D30 2.14228 -0.00637 0.00000 -0.01720 -0.01693 2.12536 D31 1.80305 -0.05681 0.00000 -0.09493 -0.09510 1.70795 D32 -1.31572 -0.03289 0.00000 -0.04956 -0.04961 -1.36534 D33 -0.04169 -0.02614 0.00000 -0.06666 -0.06662 -0.10831 D34 3.12273 -0.00221 0.00000 -0.02129 -0.02114 3.10159 D35 -2.64604 -0.03076 0.00000 -0.04487 -0.04524 -2.69127 D36 0.51838 -0.00684 0.00000 0.00050 0.00024 0.51863 D37 -1.83497 0.05462 0.00000 0.10706 0.10725 -1.72771 D38 0.05223 0.02794 0.00000 0.06819 0.06825 0.12048 D39 2.76435 0.02047 0.00000 0.06954 0.06989 2.83424 D40 1.28389 0.03076 0.00000 0.06179 0.06174 1.34563 D41 -3.11210 0.00408 0.00000 0.02292 0.02274 -3.08936 D42 -0.39998 -0.00339 0.00000 0.02428 0.02437 -0.37561 Item Value Threshold Converged? Maximum Force 0.089697 0.000450 NO RMS Force 0.027220 0.000300 NO Maximum Displacement 0.307394 0.001800 NO RMS Displacement 0.071395 0.001200 NO Predicted change in Energy=-9.056280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526821 0.565756 -2.767488 2 6 0 0.126574 1.021471 -1.613830 3 6 0 0.967495 0.287312 -0.795251 4 6 0 -1.100429 0.004415 0.658906 5 6 0 -1.727434 0.768366 -0.308411 6 6 0 -2.504538 0.294845 -1.373432 7 1 0 -0.870771 1.281235 -3.496552 8 1 0 -0.089138 2.022710 -1.306126 9 1 0 -1.554131 1.822973 -0.274192 10 1 0 -2.752772 -0.752634 -1.433011 11 1 0 -3.175541 0.949149 -1.905490 12 1 0 -0.256157 -0.405179 -3.150508 13 1 0 1.744476 0.795665 -0.248139 14 1 0 1.258963 -0.697411 -1.124469 15 1 0 -1.271687 -1.059648 0.691538 16 1 0 -0.884943 0.415164 1.631487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401973 0.000000 3 C 2.490026 1.384272 0.000000 4 C 3.519134 2.775836 2.543799 0.000000 5 C 2.744009 2.281562 2.780479 1.382916 0.000000 6 C 2.434779 2.740169 3.519852 2.487221 1.400851 7 H 1.077844 2.146350 3.415280 4.353257 3.340831 8 H 2.109470 1.069436 2.095012 2.992921 2.291905 9 H 2.975313 2.293862 2.998059 2.093721 1.069299 10 H 2.910986 3.386853 3.915177 2.771187 2.151623 11 H 2.811717 3.315759 4.339978 3.431434 2.163414 12 H 1.078275 2.131477 2.743010 3.923290 3.408721 13 H 3.399818 2.129250 1.077707 3.089060 3.472540 14 H 2.735714 2.115736 1.078433 3.039691 3.425349 15 H 3.893793 3.406011 3.006456 1.078251 2.132894 16 H 4.416097 3.452949 3.055639 1.077526 2.144235 6 7 8 9 10 6 C 0.000000 7 H 2.854785 0.000000 8 H 2.970556 2.441046 0.000000 9 H 2.108738 3.338274 1.803050 0.000000 10 H 1.078138 3.454960 3.848841 3.068119 0.000000 11 H 1.077703 2.820235 3.322297 2.460421 1.816049 12 H 2.950127 1.827974 3.053570 3.862978 3.050181 13 H 4.423937 4.198510 2.446858 3.454974 4.901672 14 H 3.900064 3.752012 3.041289 3.871538 4.023962 15 H 2.760195 4.814620 3.858759 3.053181 2.607984 16 H 3.415714 5.200680 3.441959 2.461981 3.774081 11 12 13 14 15 11 H 0.000000 12 H 3.450664 0.000000 13 H 5.193933 3.724017 0.000000 14 H 4.794370 2.546728 1.798041 0.000000 15 H 3.795324 4.027524 3.663662 3.135807 0.000000 16 H 4.247609 4.892424 3.254477 3.664622 1.791130 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 1.217011 1.243459 -0.192295 2 6 0 1.135552 -0.013606 0.423076 3 6 0 1.265992 -1.246085 -0.193519 4 6 0 -1.277795 -1.238525 -0.193848 5 6 0 -1.146003 -0.008124 0.423566 6 6 0 -1.217763 1.247971 -0.192437 7 1 0 1.436245 2.111523 0.407829 8 1 0 0.895485 -0.021144 1.465191 9 1 0 -0.907560 -0.017122 1.465902 10 1 0 -1.501639 1.321939 -1.229898 11 1 0 -1.383745 2.141864 0.386227 12 1 0 1.548268 1.282855 -1.217671 13 1 0 1.638844 -2.081971 0.375454 14 1 0 1.581703 -1.263645 -1.224555 15 1 0 -1.554010 -1.285514 -1.235060 16 1 0 -1.615547 -2.099331 0.359325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3573750 3.5259895 2.2444844 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 224.7092920105 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= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000953 0.000158 -0.005977 Ang= 0.69 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) = -231.524898402 A.U. after 14 cycles NFock= 14 Conv=0.79D-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 0.008122759 0.002165980 0.029882097 2 6 0.060190887 -0.007545186 -0.044597691 3 6 -0.005572619 0.010232620 -0.033869097 4 6 -0.025049807 0.004353361 -0.014438854 5 6 -0.061696189 -0.025291797 0.040826073 6 6 0.026706879 0.002835108 0.009422870 7 1 -0.007445407 -0.002746389 0.007012425 8 1 0.011382120 0.005026086 -0.008216024 9 1 -0.012753186 0.001649531 0.008639301 10 1 0.004462529 0.002177336 -0.000412983 11 1 0.009175758 0.001539483 -0.000754902 12 1 -0.006404831 0.000506537 0.002141089 13 1 -0.014104178 -0.000030579 0.014700826 14 1 -0.006210773 -0.002121070 0.005101553 15 1 0.003810960 0.000922510 -0.005988899 16 1 0.015385096 0.006326469 -0.009447785 ------------------------------------------------------------------- Cartesian Forces: Max 0.061696189 RMS 0.018999369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032986280 RMS 0.012387043 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 --- -0.17223 0.00680 0.01823 0.01931 0.02045 Eigenvalues --- 0.02886 0.03275 0.04358 0.05139 0.05428 Eigenvalues --- 0.05650 0.05693 0.06009 0.07086 0.07274 Eigenvalues --- 0.07748 0.07891 0.07921 0.08263 0.08347 Eigenvalues --- 0.08472 0.10237 0.12237 0.15916 0.15968 Eigenvalues --- 0.16167 0.17756 0.32429 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36050 0.36056 0.36058 Eigenvalues --- 0.36058 0.36369 0.36378 0.39216 0.39643 Eigenvalues --- 0.41614 0.497601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D17 1 0.57524 -0.57227 -0.17663 -0.17594 -0.17397 D20 D39 D42 D35 D36 1 -0.17386 0.16306 0.16231 0.16075 0.16062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06630 -0.06630 -0.01168 -0.17223 2 R2 -0.57524 0.57524 0.00002 0.00680 3 R3 0.00419 -0.00419 -0.00017 0.01823 4 R4 0.00348 -0.00348 -0.00042 0.01931 5 R5 -0.06577 0.06577 -0.00042 0.02045 6 R6 0.00011 -0.00011 -0.01826 0.02886 7 R7 0.57227 -0.57227 0.00031 0.03275 8 R8 -0.00414 0.00414 -0.00033 0.04358 9 R9 -0.00344 0.00344 0.01120 0.05139 10 R10 -0.06565 0.06565 0.00183 0.05428 11 R11 -0.00344 0.00344 0.00380 0.05650 12 R12 -0.00413 0.00413 -0.00230 0.05693 13 R13 0.06609 -0.06609 0.00211 0.06009 14 R14 0.00011 -0.00011 0.00157 0.07086 15 R15 0.00348 -0.00348 -0.00033 0.07274 16 R16 0.00419 -0.00419 0.00064 0.07748 17 A1 0.11069 -0.11069 0.00341 0.07891 18 A2 -0.03662 0.03662 0.00355 0.07921 19 A3 -0.03485 0.03485 -0.00019 0.08263 20 A4 0.05310 -0.05310 -0.00012 0.08347 21 A5 0.01717 -0.01717 -0.00833 0.08472 22 A6 -0.02200 0.02200 0.00002 0.10237 23 A7 -0.00041 0.00041 -0.00025 0.12237 24 A8 -0.01272 0.01272 0.00826 0.15916 25 A9 0.01314 -0.01314 0.00001 0.15968 26 A10 -0.11122 0.11122 -0.01936 0.16167 27 A11 0.04884 -0.04884 0.00030 0.17756 28 A12 0.03494 -0.03494 0.01441 0.32429 29 A13 -0.05378 0.05378 -0.00253 0.36013 30 A14 -0.01593 0.01593 -0.00164 0.36029 31 A15 0.02786 -0.02786 0.00019 0.36030 32 A16 -0.11186 0.11186 -0.00026 0.36030 33 A17 0.00117 -0.00117 -0.00230 0.36050 34 A18 -0.03629 0.03629 0.00065 0.36056 35 A19 0.01784 -0.01784 -0.00034 0.36058 36 A20 0.03171 -0.03171 0.00000 0.36058 37 A21 0.02838 -0.02838 -0.00010 0.36369 38 A22 -0.00045 0.00045 0.00201 0.36378 39 A23 0.01315 -0.01315 -0.00137 0.39216 40 A24 -0.01268 0.01268 -0.00366 0.39643 41 A25 0.11113 -0.11113 -0.00022 0.41614 42 A26 -0.00093 0.00093 -0.04553 0.49760 43 A27 0.03523 -0.03523 0.000001000.00000 44 A28 -0.01680 0.01680 0.000001000.00000 45 A29 -0.01872 0.01872 0.000001000.00000 46 A30 -0.02473 0.02473 0.000001000.00000 47 D1 0.05560 -0.05560 0.000001000.00000 48 D2 0.05491 -0.05491 0.000001000.00000 49 D3 0.17663 -0.17663 0.000001000.00000 50 D4 0.17594 -0.17594 0.000001000.00000 51 D5 -0.01955 0.01955 0.000001000.00000 52 D6 -0.02025 0.02025 0.000001000.00000 53 D7 -0.00003 0.00003 0.000001000.00000 54 D8 -0.01414 0.01414 0.000001000.00000 55 D9 -0.00097 0.00097 0.000001000.00000 56 D10 0.01205 -0.01205 0.000001000.00000 57 D11 -0.00205 0.00205 0.000001000.00000 58 D12 0.01111 -0.01111 0.000001000.00000 59 D13 0.00224 -0.00224 0.000001000.00000 60 D14 -0.01187 0.01187 0.000001000.00000 61 D15 0.00130 -0.00130 0.000001000.00000 62 D16 0.05484 -0.05484 0.000001000.00000 63 D17 0.17397 -0.17397 0.000001000.00000 64 D18 -0.01953 0.01953 0.000001000.00000 65 D19 0.05472 -0.05472 0.000001000.00000 66 D20 0.17386 -0.17386 0.000001000.00000 67 D21 -0.01964 0.01964 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00962 0.00962 0.000001000.00000 70 D24 0.00603 -0.00603 0.000001000.00000 71 D25 0.00587 -0.00587 0.000001000.00000 72 D26 -0.00375 0.00375 0.000001000.00000 73 D27 0.01189 -0.01189 0.000001000.00000 74 D28 -0.00304 0.00304 0.000001000.00000 75 D29 -0.01266 0.01266 0.000001000.00000 76 D30 0.00298 -0.00298 0.000001000.00000 77 D31 -0.05478 0.05478 0.000001000.00000 78 D32 -0.05465 0.05465 0.000001000.00000 79 D33 0.00600 -0.00600 0.000001000.00000 80 D34 0.00614 -0.00614 0.000001000.00000 81 D35 -0.16075 0.16075 0.000001000.00000 82 D36 -0.16062 0.16062 0.000001000.00000 83 D37 -0.05591 0.05591 0.000001000.00000 84 D38 0.00590 -0.00590 0.000001000.00000 85 D39 -0.16306 0.16306 0.000001000.00000 86 D40 -0.05516 0.05516 0.000001000.00000 87 D41 0.00665 -0.00665 0.000001000.00000 88 D42 -0.16231 0.16231 0.000001000.00000 RFO step: Lambda0=7.886900161D-04 Lambda=-1.75460376D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05840721 RMS(Int)= 0.00321676 Iteration 2 RMS(Cart)= 0.00335881 RMS(Int)= 0.00128302 Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00128296 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64935 -0.03008 0.00000 -0.02732 -0.02742 2.62193 R2 4.60107 0.01944 0.00000 0.00695 0.00674 4.60780 R3 2.03683 -0.00419 0.00000 -0.00674 -0.00674 2.03009 R4 2.03765 -0.00282 0.00000 -0.00373 -0.00373 2.03391 R5 2.61590 -0.03091 0.00000 -0.02026 -0.02037 2.59553 R6 2.02094 0.00005 0.00000 0.01813 0.01813 2.03907 R7 4.80708 0.02957 0.00000 -0.09436 -0.09415 4.71293 R8 2.03657 -0.00272 0.00000 -0.00387 -0.00387 2.03270 R9 2.03794 -0.00130 0.00000 -0.00097 -0.00097 2.03697 R10 2.61333 -0.03299 0.00000 -0.02204 -0.02194 2.59139 R11 2.03760 -0.00170 0.00000 -0.00158 -0.00158 2.03602 R12 2.03623 -0.00304 0.00000 -0.00426 -0.00426 2.03197 R13 2.64722 -0.03235 0.00000 -0.02969 -0.02959 2.61763 R14 2.02068 -0.00016 0.00000 0.01790 0.01790 2.03858 R15 2.03739 -0.00312 0.00000 -0.00422 -0.00422 2.03316 R16 2.03656 -0.00441 0.00000 -0.00701 -0.00701 2.02955 A1 1.51435 0.01417 0.00000 0.03636 0.03961 1.55396 A2 2.08238 -0.00113 0.00000 0.01328 0.01309 2.09547 A3 2.05783 -0.00040 0.00000 0.02068 0.02045 2.07828 A4 1.77413 0.00181 0.00000 -0.05809 -0.05991 1.71422 A5 1.88293 -0.01962 0.00000 -0.05285 -0.05441 1.82851 A6 2.02367 0.00338 0.00000 0.00631 0.00294 2.02661 A7 2.21096 0.00389 0.00000 -0.05110 -0.05264 2.15833 A8 2.03430 -0.00266 0.00000 0.02200 0.02071 2.05501 A9 2.03636 -0.00195 0.00000 0.02404 0.02262 2.05898 A10 1.47383 0.01169 0.00000 0.05603 0.05916 1.53298 A11 2.08060 -0.00043 0.00000 0.01349 0.01402 2.09461 A12 2.05775 -0.00063 0.00000 0.01547 0.01588 2.07363 A13 1.92660 -0.00193 0.00000 -0.06654 -0.06931 1.85729 A14 1.86782 -0.02015 0.00000 -0.05363 -0.05513 1.81269 A15 1.97233 0.00710 0.00000 0.01336 0.00964 1.98198 A16 1.47795 0.01310 0.00000 0.05825 0.06149 1.53944 A17 1.82985 -0.01993 0.00000 -0.04835 -0.04938 1.78047 A18 1.88705 -0.00153 0.00000 -0.05988 -0.06234 1.82471 A19 2.08783 -0.00192 0.00000 0.00458 0.00493 2.09277 A20 2.10766 -0.00205 0.00000 0.00245 0.00300 2.11065 A21 1.96127 0.00766 0.00000 0.01858 0.01626 1.97753 A22 2.21002 0.00321 0.00000 -0.05323 -0.05476 2.15526 A23 2.03640 -0.00154 0.00000 0.02544 0.02414 2.06054 A24 2.03489 -0.00245 0.00000 0.02243 0.02127 2.05616 A25 1.51786 0.01507 0.00000 0.03815 0.04144 1.55930 A26 1.83743 -0.01897 0.00000 -0.03709 -0.03827 1.79916 A27 1.72695 0.00272 0.00000 -0.04005 -0.04153 1.68542 A28 2.09226 -0.00166 0.00000 0.00188 0.00175 2.09401 A29 2.11240 -0.00271 0.00000 -0.00448 -0.00433 2.10807 A30 2.00339 0.00444 0.00000 0.01751 0.01656 2.01994 D1 1.73331 -0.02598 0.00000 -0.10899 -0.10833 1.62498 D2 -1.34587 -0.01156 0.00000 -0.00922 -0.00934 -1.35521 D3 -2.77749 -0.01601 0.00000 -0.15452 -0.15387 -2.93135 D4 0.42652 -0.00159 0.00000 -0.05475 -0.05488 0.37165 D5 -0.16123 -0.01126 0.00000 -0.07093 -0.07078 -0.23202 D6 3.04278 0.00316 0.00000 0.02884 0.02821 3.07099 D7 0.00079 0.00034 0.00000 0.00088 0.00084 0.00163 D8 -2.09666 -0.00038 0.00000 -0.00834 -0.00809 -2.10475 D9 2.11172 -0.00002 0.00000 0.00083 0.00041 2.11213 D10 -2.08095 -0.00149 0.00000 -0.01719 -0.01617 -2.09711 D11 2.10478 -0.00221 0.00000 -0.02641 -0.02510 2.07969 D12 0.02998 -0.00185 0.00000 -0.01724 -0.01659 0.01339 D13 2.06578 0.00253 0.00000 0.02915 0.02819 2.09397 D14 -0.03167 0.00181 0.00000 0.01992 0.01925 -0.01242 D15 -2.10647 0.00217 0.00000 0.02910 0.02776 -2.07872 D16 -1.71311 0.02715 0.00000 0.10087 0.09945 -1.61366 D17 2.64535 0.02287 0.00000 0.14465 0.14373 2.78908 D18 0.14276 0.01041 0.00000 0.07027 0.06992 0.21268 D19 1.36600 0.01270 0.00000 0.00094 0.00018 1.36619 D20 -0.55872 0.00841 0.00000 0.04471 0.04446 -0.51426 D21 -3.06132 -0.00405 0.00000 -0.02966 -0.02935 -3.09066 D22 -0.00093 -0.00021 0.00000 -0.00086 -0.00078 -0.00172 D23 2.08070 0.00026 0.00000 0.01652 0.01583 2.09653 D24 -2.10690 -0.00218 0.00000 -0.01725 -0.01617 -2.12307 D25 2.07842 0.00348 0.00000 0.02801 0.02662 2.10504 D26 -2.12313 0.00395 0.00000 0.04539 0.04323 -2.07990 D27 -0.02754 0.00152 0.00000 0.01162 0.01123 -0.01631 D28 -2.05186 -0.00199 0.00000 -0.03089 -0.02974 -2.08161 D29 0.02977 -0.00152 0.00000 -0.01351 -0.01313 0.01664 D30 2.12536 -0.00395 0.00000 -0.04728 -0.04513 2.08023 D31 1.70795 -0.02729 0.00000 -0.10154 -0.10002 1.60794 D32 -1.36534 -0.01300 0.00000 -0.00493 -0.00413 -1.36947 D33 -0.10831 -0.01163 0.00000 -0.07888 -0.07861 -0.18692 D34 3.10159 0.00266 0.00000 0.01773 0.01728 3.11887 D35 -2.69127 -0.02146 0.00000 -0.13654 -0.13544 -2.82671 D36 0.51863 -0.00718 0.00000 -0.03993 -0.03955 0.47907 D37 -1.72771 0.02627 0.00000 0.10996 0.10921 -1.61850 D38 0.12048 0.01288 0.00000 0.08941 0.08938 0.20987 D39 2.83424 0.01414 0.00000 0.13398 0.13303 2.96726 D40 1.34563 0.01203 0.00000 0.01353 0.01366 1.35929 D41 -3.08936 -0.00136 0.00000 -0.00701 -0.00617 -3.09553 D42 -0.37561 -0.00010 0.00000 0.03755 0.03747 -0.33814 Item Value Threshold Converged? Maximum Force 0.032986 0.000450 NO RMS Force 0.012387 0.000300 NO Maximum Displacement 0.164254 0.001800 NO RMS Displacement 0.059770 0.001200 NO Predicted change in Energy=-2.686908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505572 0.566644 -2.748610 2 6 0 0.173169 1.065353 -1.646040 3 6 0 0.933101 0.289734 -0.804967 4 6 0 -1.096571 0.010098 0.617059 5 6 0 -1.777674 0.797203 -0.275713 6 6 0 -2.486574 0.292771 -1.353565 7 1 0 -0.921110 1.240493 -3.474781 8 1 0 -0.023937 2.085213 -1.353909 9 1 0 -1.634455 1.865122 -0.222905 10 1 0 -2.686639 -0.762336 -1.419082 11 1 0 -3.132574 0.926683 -1.931755 12 1 0 -0.277337 -0.425207 -3.098701 13 1 0 1.680894 0.746307 -0.180954 14 1 0 1.178286 -0.715951 -1.105620 15 1 0 -1.233613 -1.058492 0.604618 16 1 0 -0.806252 0.390555 1.579959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387465 0.000000 3 C 2.433970 1.373494 0.000000 4 C 3.462188 2.801325 2.493977 0.000000 5 C 2.790451 2.399059 2.808190 1.371305 0.000000 6 C 2.438345 2.785078 3.463401 2.428038 1.385192 7 H 1.074276 2.138320 3.386731 4.276425 3.341293 8 H 2.117360 1.079030 2.107369 3.056364 2.428388 9 H 3.056077 2.435662 3.068060 2.106175 1.078773 10 H 2.879389 3.401537 3.819228 2.696449 2.136743 11 H 2.774530 3.320963 4.266740 3.388493 2.143593 12 H 1.076300 2.129541 2.690263 3.829817 3.422653 13 H 3.377243 2.126382 1.075660 2.982137 3.460240 14 H 2.679523 2.115504 1.077919 2.944443 3.422876 15 H 3.796742 3.399296 2.915355 1.077414 2.124757 16 H 4.342571 3.438268 2.953537 1.075272 2.133669 6 7 8 9 10 6 C 0.000000 7 H 2.801502 0.000000 8 H 3.045888 2.452869 0.000000 9 H 2.115842 3.387288 1.980248 0.000000 10 H 1.075903 3.369616 3.899072 3.072696 0.000000 11 H 1.073994 2.714771 3.367450 2.458698 1.820570 12 H 2.905463 1.824948 3.067689 3.918874 2.956266 13 H 4.352988 4.226575 2.464739 3.499292 4.783754 14 H 3.809225 3.721298 3.058350 3.918244 3.877893 15 H 2.688923 4.693026 3.896412 3.064798 2.508856 16 H 3.382101 5.126985 3.477278 2.471960 3.722802 11 12 13 14 15 11 H 0.000000 12 H 3.367750 0.000000 13 H 5.125164 3.704100 0.000000 14 H 4.686604 2.485104 1.801616 0.000000 15 H 3.739005 3.876865 3.516927 2.976493 0.000000 16 H 4.246332 4.778605 3.068105 3.517823 1.798239 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 1.215991 1.219161 -0.199886 2 6 0 1.194726 -0.005690 0.451534 3 6 0 1.246986 -1.214611 -0.198284 4 6 0 -1.246990 -1.214041 -0.200638 5 6 0 -1.204332 -0.007915 0.450451 6 6 0 -1.222347 1.213872 -0.201982 7 1 0 1.367099 2.123689 0.359635 8 1 0 0.981100 -0.008462 1.509203 9 1 0 -0.999147 -0.009933 1.509529 10 1 0 -1.465114 1.260630 -1.249095 11 1 0 -1.347639 2.128382 0.347050 12 1 0 1.491129 1.253801 -1.239848 13 1 0 1.550249 -2.098838 0.333899 14 1 0 1.506174 -1.231253 -1.244446 15 1 0 -1.470255 -1.248216 -1.254111 16 1 0 -1.517789 -2.114460 0.321016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574597 3.4863955 2.2756737 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 225.4172803165 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000905 0.000133 -0.001914 Ang= 0.24 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) = -231.554168370 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 -0.000388042 0.006736166 0.019722704 2 6 0.033459118 -0.006174035 -0.034106949 3 6 0.000141839 0.005139285 -0.009958721 4 6 -0.004178234 0.002041022 -0.001470093 5 6 -0.042272063 -0.016460642 0.019587152 6 6 0.018075884 0.008307108 0.001504117 7 1 -0.004786422 -0.001306889 0.003733258 8 1 0.009654097 -0.001877100 -0.007556300 9 1 -0.009860109 -0.004589747 0.006223360 10 1 0.003204102 0.001312911 -0.001036257 11 1 0.004430033 0.000771296 -0.001367330 12 1 -0.004359555 0.000202537 0.002288485 13 1 -0.010929112 0.000316249 0.010501772 14 1 -0.005601030 -0.000511159 0.003291814 15 1 0.002489994 0.001488614 -0.004692827 16 1 0.010919501 0.004604384 -0.006664185 ------------------------------------------------------------------- Cartesian Forces: Max 0.042272063 RMS 0.011762214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019522428 RMS 0.007948027 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 --- -0.22049 0.00647 0.01203 0.01816 0.01969 Eigenvalues --- 0.02228 0.03479 0.04489 0.05438 0.05715 Eigenvalues --- 0.05748 0.05934 0.06398 0.07285 0.07323 Eigenvalues --- 0.07657 0.07829 0.08075 0.08158 0.08303 Eigenvalues --- 0.08515 0.09971 0.12607 0.15765 0.15779 Eigenvalues --- 0.16217 0.17606 0.32384 0.36024 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.38884 0.39315 0.40680 Eigenvalues --- 0.41487 0.495321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.56366 -0.56029 0.18737 0.18453 -0.17862 R10 D17 D35 D20 D36 1 -0.17689 0.15093 -0.14299 0.14226 -0.13525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06571 0.18737 0.00115 -0.22049 2 R2 -0.57207 -0.56029 0.00011 0.00647 3 R3 0.00408 -0.00085 -0.03416 0.01203 4 R4 0.00341 -0.00069 0.00005 0.01816 5 R5 -0.06662 -0.17862 0.00011 0.01969 6 R6 0.00003 0.01969 0.01252 0.02228 7 R7 0.57450 0.56366 -0.00014 0.03479 8 R8 -0.00422 -0.00274 -0.00045 0.04489 9 R9 -0.00349 0.00081 -0.01723 0.05438 10 R10 -0.06648 -0.17689 -0.00254 0.05715 11 R11 -0.00350 0.00098 0.00003 0.05748 12 R12 -0.00423 -0.00228 -0.00027 0.05934 13 R13 0.06525 0.18453 0.00038 0.06398 14 R14 0.00003 0.01972 0.00227 0.07285 15 R15 0.00340 -0.00122 0.00040 0.07323 16 R16 0.00408 -0.00127 0.00103 0.07657 17 A1 0.11106 0.11280 0.00822 0.07829 18 A2 -0.03173 -0.02197 -0.00018 0.08075 19 A3 -0.03016 -0.02990 -0.00084 0.08158 20 A4 0.04887 -0.00247 -0.00334 0.08303 21 A5 0.01654 0.02492 -0.00506 0.08515 22 A6 -0.01489 -0.00705 -0.00001 0.09971 23 A7 -0.00019 -0.04441 0.00009 0.12607 24 A8 -0.01288 0.02474 0.00595 0.15765 25 A9 0.01290 0.01814 0.00649 0.15779 26 A10 -0.10874 -0.11262 -0.02213 0.16217 27 A11 0.04503 0.03691 0.00036 0.17606 28 A12 0.03152 0.03550 0.02082 0.32384 29 A13 -0.05015 -0.02222 -0.00314 0.36024 30 A14 -0.01934 -0.00638 -0.00006 0.36030 31 A15 0.02105 0.00592 -0.00009 0.36030 32 A16 -0.11020 -0.10609 -0.00041 0.36030 33 A17 -0.00222 0.00131 -0.00046 0.36056 34 A18 -0.03262 -0.01843 -0.00030 0.36058 35 A19 0.01536 0.02547 -0.00002 0.36058 36 A20 0.02872 0.02747 -0.00259 0.36062 37 A21 0.02583 0.00759 -0.00001 0.36369 38 A22 -0.00025 -0.04476 -0.01453 0.38884 39 A23 0.01297 0.01958 0.00071 0.39315 40 A24 -0.01290 0.02376 -0.00628 0.40680 41 A25 0.11248 0.10656 0.00021 0.41487 42 A26 -0.00026 0.02130 -0.05050 0.49532 43 A27 0.03211 -0.00070 0.000001000.00000 44 A28 -0.01486 -0.02412 0.000001000.00000 45 A29 -0.01686 -0.01874 0.000001000.00000 46 A30 -0.02245 -0.00534 0.000001000.00000 47 D1 0.05688 0.05754 0.000001000.00000 48 D2 0.05701 0.06674 0.000001000.00000 49 D3 0.17589 0.11885 0.000001000.00000 50 D4 0.17601 0.12805 0.000001000.00000 51 D5 -0.02161 -0.03165 0.000001000.00000 52 D6 -0.02149 -0.02245 0.000001000.00000 53 D7 -0.00021 0.00100 0.000001000.00000 54 D8 -0.01443 -0.00478 0.000001000.00000 55 D9 -0.00109 -0.00437 0.000001000.00000 56 D10 0.01128 0.00566 0.000001000.00000 57 D11 -0.00295 -0.00013 0.000001000.00000 58 D12 0.01039 0.00029 0.000001000.00000 59 D13 0.00323 0.00632 0.000001000.00000 60 D14 -0.01100 0.00054 0.000001000.00000 61 D15 0.00234 0.00095 0.000001000.00000 62 D16 0.06131 0.06349 0.000001000.00000 63 D17 0.17778 0.15093 0.000001000.00000 64 D18 -0.01829 -0.00302 0.000001000.00000 65 D19 0.05896 0.05482 0.000001000.00000 66 D20 0.17543 0.14226 0.000001000.00000 67 D21 -0.02064 -0.01169 0.000001000.00000 68 D22 -0.00017 0.00082 0.000001000.00000 69 D23 -0.00972 0.00288 0.000001000.00000 70 D24 0.00539 0.00476 0.000001000.00000 71 D25 0.00577 0.00063 0.000001000.00000 72 D26 -0.00379 0.00270 0.000001000.00000 73 D27 0.01132 0.00458 0.000001000.00000 74 D28 -0.00251 -0.00585 0.000001000.00000 75 D29 -0.01207 -0.00379 0.000001000.00000 76 D30 0.00304 -0.00191 0.000001000.00000 77 D31 -0.06164 -0.06000 0.000001000.00000 78 D32 -0.05919 -0.05226 0.000001000.00000 79 D33 0.00363 -0.00221 0.000001000.00000 80 D34 0.00608 0.00553 0.000001000.00000 81 D35 -0.16365 -0.14299 0.000001000.00000 82 D36 -0.16120 -0.13525 0.000001000.00000 83 D37 -0.05735 -0.05493 0.000001000.00000 84 D38 0.00702 0.02971 0.000001000.00000 85 D39 -0.16108 -0.11674 0.000001000.00000 86 D40 -0.05752 -0.06300 0.000001000.00000 87 D41 0.00685 0.02164 0.000001000.00000 88 D42 -0.16125 -0.12481 0.000001000.00000 RFO step: Lambda0=5.967785299D-06 Lambda=-3.90212606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.07427354 RMS(Int)= 0.00358427 Iteration 2 RMS(Cart)= 0.00431563 RMS(Int)= 0.00134340 Iteration 3 RMS(Cart)= 0.00002062 RMS(Int)= 0.00134330 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00134330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62193 -0.01757 0.00000 -0.01384 -0.01384 2.60809 R2 4.60780 0.00936 0.00000 -0.09856 -0.09841 4.50940 R3 2.03009 -0.00149 0.00000 -0.00211 -0.00211 2.02798 R4 2.03391 -0.00186 0.00000 -0.00449 -0.00449 2.02943 R5 2.59553 -0.00951 0.00000 0.00268 0.00265 2.59818 R6 2.03907 -0.00558 0.00000 -0.00616 -0.00616 2.03291 R7 4.71293 0.01180 0.00000 -0.15196 -0.15212 4.56082 R8 2.03270 -0.00137 0.00000 -0.00271 -0.00271 2.02999 R9 2.03697 -0.00172 0.00000 -0.00504 -0.00504 2.03194 R10 2.59139 -0.00925 0.00000 0.00719 0.00720 2.59859 R11 2.03602 -0.00174 0.00000 -0.00465 -0.00465 2.03136 R12 2.03197 -0.00139 0.00000 -0.00228 -0.00228 2.02969 R13 2.61763 -0.01675 0.00000 -0.00757 -0.00756 2.61008 R14 2.03858 -0.00555 0.00000 -0.00567 -0.00567 2.03292 R15 2.03316 -0.00182 0.00000 -0.00404 -0.00404 2.02912 R16 2.02955 -0.00147 0.00000 -0.00174 -0.00174 2.02782 A1 1.55396 0.01081 0.00000 0.06260 0.06476 1.61872 A2 2.09547 -0.00034 0.00000 0.01302 0.01312 2.10858 A3 2.07828 -0.00052 0.00000 0.00351 0.00457 2.08285 A4 1.71422 0.00182 0.00000 -0.03290 -0.03469 1.67953 A5 1.82851 -0.01515 0.00000 -0.07980 -0.08083 1.74769 A6 2.02661 0.00184 0.00000 0.00522 0.00244 2.02906 A7 2.15833 0.00609 0.00000 -0.02629 -0.02729 2.13104 A8 2.05501 -0.00402 0.00000 0.00606 0.00482 2.05983 A9 2.05898 -0.00337 0.00000 0.00795 0.00664 2.06562 A10 1.53298 0.01031 0.00000 0.07282 0.07465 1.60763 A11 2.09461 -0.00012 0.00000 0.01667 0.01772 2.11234 A12 2.07363 -0.00084 0.00000 0.00412 0.00539 2.07902 A13 1.85729 -0.00272 0.00000 -0.07218 -0.07434 1.78295 A14 1.81269 -0.01556 0.00000 -0.08316 -0.08444 1.72825 A15 1.98198 0.00491 0.00000 0.02314 0.01745 1.99942 A16 1.53944 0.01037 0.00000 0.07213 0.07379 1.61323 A17 1.78047 -0.01489 0.00000 -0.07378 -0.07452 1.70594 A18 1.82471 -0.00168 0.00000 -0.06017 -0.06185 1.76286 A19 2.09277 -0.00159 0.00000 -0.00542 -0.00419 2.08858 A20 2.11065 -0.00093 0.00000 0.00867 0.00959 2.12024 A21 1.97753 0.00500 0.00000 0.02401 0.02027 1.99780 A22 2.15526 0.00582 0.00000 -0.02593 -0.02695 2.12831 A23 2.06054 -0.00330 0.00000 0.00722 0.00595 2.06649 A24 2.05616 -0.00385 0.00000 0.00629 0.00507 2.06123 A25 1.55930 0.01065 0.00000 0.06019 0.06225 1.62155 A26 1.79916 -0.01442 0.00000 -0.06648 -0.06713 1.73203 A27 1.68542 0.00284 0.00000 -0.01670 -0.01810 1.66732 A28 2.09401 -0.00106 0.00000 -0.00669 -0.00582 2.08820 A29 2.10807 -0.00088 0.00000 0.00572 0.00557 2.11363 A30 2.01994 0.00211 0.00000 0.00883 0.00771 2.02766 D1 1.62498 -0.01918 0.00000 -0.12870 -0.12824 1.49673 D2 -1.35521 -0.00920 0.00000 -0.03915 -0.03922 -1.39443 D3 -2.93135 -0.01080 0.00000 -0.12932 -0.12857 -3.05993 D4 0.37165 -0.00082 0.00000 -0.03977 -0.03955 0.33210 D5 -0.23202 -0.00784 0.00000 -0.07314 -0.07315 -0.30516 D6 3.07099 0.00214 0.00000 0.01641 0.01587 3.08686 D7 0.00163 0.00008 0.00000 -0.00053 -0.00061 0.00103 D8 -2.10475 0.00016 0.00000 -0.00118 -0.00024 -2.10499 D9 2.11213 0.00070 0.00000 0.01198 0.01190 2.12403 D10 -2.09711 -0.00140 0.00000 -0.02143 -0.02080 -2.11792 D11 2.07969 -0.00131 0.00000 -0.02208 -0.02043 2.05925 D12 0.01339 -0.00077 0.00000 -0.00892 -0.00830 0.00509 D13 2.09397 0.00072 0.00000 0.01103 0.00942 2.10339 D14 -0.01242 0.00080 0.00000 0.01037 0.00979 -0.00263 D15 -2.07872 0.00134 0.00000 0.02353 0.02192 -2.05679 D16 -1.61366 0.01930 0.00000 0.12338 0.12286 -1.49080 D17 2.78908 0.01636 0.00000 0.16169 0.16113 2.95021 D18 0.21268 0.00714 0.00000 0.06917 0.06882 0.28150 D19 1.36619 0.00925 0.00000 0.03346 0.03338 1.39957 D20 -0.51426 0.00630 0.00000 0.07178 0.07166 -0.44260 D21 -3.09066 -0.00291 0.00000 -0.02074 -0.02066 -3.11132 D22 -0.00172 -0.00007 0.00000 0.00060 0.00064 -0.00108 D23 2.09653 -0.00064 0.00000 0.00502 0.00342 2.09994 D24 -2.12307 -0.00186 0.00000 -0.02163 -0.02011 -2.14318 D25 2.10504 0.00275 0.00000 0.03197 0.02986 2.13490 D26 -2.07990 0.00218 0.00000 0.03639 0.03264 -2.04726 D27 -0.01631 0.00096 0.00000 0.00974 0.00911 -0.00720 D28 -2.08161 -0.00043 0.00000 -0.01485 -0.01261 -2.09422 D29 0.01664 -0.00100 0.00000 -0.01043 -0.00983 0.00681 D30 2.08023 -0.00221 0.00000 -0.03708 -0.03336 2.04687 D31 1.60794 -0.01952 0.00000 -0.12388 -0.12335 1.48458 D32 -1.36947 -0.00948 0.00000 -0.03453 -0.03447 -1.40394 D33 -0.18692 -0.00817 0.00000 -0.07995 -0.07966 -0.26658 D34 3.11887 0.00187 0.00000 0.00940 0.00922 3.12808 D35 -2.82671 -0.01525 0.00000 -0.14902 -0.14838 -2.97509 D36 0.47907 -0.00521 0.00000 -0.05967 -0.05950 0.41957 D37 -1.61850 0.01937 0.00000 0.12962 0.12914 -1.48936 D38 0.20987 0.00877 0.00000 0.08710 0.08709 0.29696 D39 2.96726 0.00973 0.00000 0.11267 0.11193 3.07919 D40 1.35929 0.00940 0.00000 0.04057 0.04060 1.39989 D41 -3.09553 -0.00120 0.00000 -0.00195 -0.00144 -3.09697 D42 -0.33814 -0.00024 0.00000 0.02362 0.02339 -0.31474 Item Value Threshold Converged? Maximum Force 0.019522 0.000450 NO RMS Force 0.007948 0.000300 NO Maximum Displacement 0.211620 0.001800 NO RMS Displacement 0.074890 0.001200 NO Predicted change in Energy=-2.324109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517711 0.571297 -2.725415 2 6 0 0.221872 1.093332 -1.683642 3 6 0 0.896037 0.291960 -0.792771 4 6 0 -1.067161 0.018636 0.584196 5 6 0 -1.829538 0.808814 -0.243661 6 6 0 -2.458367 0.300605 -1.363479 7 1 0 -0.974414 1.215399 -3.452208 8 1 0 0.079084 2.129456 -1.431970 9 1 0 -1.746440 1.877300 -0.150268 10 1 0 -2.591661 -0.760265 -1.462241 11 1 0 -3.095975 0.916162 -1.968487 12 1 0 -0.355531 -0.446367 -3.027698 13 1 0 1.602843 0.707884 -0.098945 14 1 0 1.070357 -0.738809 -1.044364 15 1 0 -1.143481 -1.051485 0.516828 16 1 0 -0.706771 0.380271 1.529157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380143 0.000000 3 C 2.410773 1.374899 0.000000 4 C 3.400125 2.821287 2.413480 0.000000 5 C 2.817162 2.522454 2.827970 1.375117 0.000000 6 C 2.386271 2.813289 3.402617 2.410061 1.381193 7 H 1.073160 2.138651 3.379931 4.211104 3.345343 8 H 2.111167 1.075769 2.110066 3.135979 2.607492 9 H 3.137961 2.615357 3.147824 2.110803 1.075774 10 H 2.769465 3.376508 3.703972 2.668088 2.127858 11 H 2.709117 3.334761 4.208099 3.381986 2.142524 12 H 1.073927 2.123807 2.665793 3.710583 3.391023 13 H 3.378424 2.137035 1.074226 2.840891 3.436912 14 H 2.657870 2.117863 1.075254 2.791937 3.383143 15 H 3.679286 3.362513 2.771196 1.074952 2.123612 16 H 4.263052 3.419489 2.822790 1.074064 2.141761 6 7 8 9 10 6 C 0.000000 7 H 2.720616 0.000000 8 H 3.128585 2.454938 0.000000 9 H 2.112981 3.454988 2.244746 0.000000 10 H 1.073763 3.237083 3.935008 3.064706 0.000000 11 H 1.073075 2.606145 3.441066 2.459868 1.822368 12 H 2.783795 1.823374 3.061063 3.951413 2.747629 13 H 4.272978 4.259601 2.473796 3.547938 4.648430 14 H 3.692439 3.714530 3.059380 3.946870 3.685846 15 H 2.663198 4.573903 3.925668 3.063717 2.469565 16 H 3.382569 5.057971 3.527817 2.478402 3.715118 11 12 13 14 15 11 H 0.000000 12 H 3.238588 0.000000 13 H 5.061369 3.707441 0.000000 14 H 4.577255 2.460141 1.808391 0.000000 15 H 3.722990 3.681127 3.319164 2.726934 0.000000 16 H 4.269542 4.644527 2.844707 3.321677 1.807056 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 1.187033 1.210057 -0.201936 2 6 0 1.257289 0.003496 0.464449 3 6 0 1.212065 -1.200582 -0.197742 4 6 0 -1.201396 -1.209913 -0.200510 5 6 0 -1.265142 -0.007048 0.462814 6 6 0 -1.199214 1.200143 -0.205046 7 1 0 1.298950 2.137294 0.326627 8 1 0 1.113662 0.005892 1.530585 9 1 0 -1.131063 -0.003594 1.530195 10 1 0 -1.370341 1.230944 -1.264637 11 1 0 -1.307175 2.130239 0.319126 12 1 0 1.377268 1.239503 -1.258469 13 1 0 1.441231 -2.119891 0.308534 14 1 0 1.381967 -1.220633 -1.259299 15 1 0 -1.344901 -1.238489 -1.265457 16 1 0 -1.403407 -2.138178 0.300617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4806247 3.5213145 2.3072462 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 226.0681545209 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= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001159 -0.000126 -0.001666 Ang= 0.23 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) = -231.577100260 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 -0.006031778 0.006790265 0.013539252 2 6 0.019647226 -0.010840521 -0.020646282 3 6 -0.004323373 0.004546156 0.000828306 4 6 0.004304400 0.005317752 -0.003792639 5 6 -0.023966954 -0.018197788 0.009558077 6 6 0.014914401 0.009845964 -0.001000540 7 1 -0.001315961 -0.000362906 0.001681598 8 1 0.006727286 0.000347578 -0.004474895 9 1 -0.006423138 -0.001653325 0.004690928 10 1 0.001471590 0.000110574 -0.001384641 11 1 0.001491589 0.000273923 0.000223006 12 1 -0.002698323 -0.000556696 0.000879799 13 1 -0.006952920 0.001140729 0.005001099 14 1 -0.002913470 -0.000545694 0.001501265 15 1 0.000916789 0.000390905 -0.002252641 16 1 0.005152636 0.003393083 -0.004351692 ------------------------------------------------------------------- Cartesian Forces: Max 0.023966954 RMS 0.007791303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012967421 RMS 0.004967333 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 --- -0.21997 0.00625 0.01546 0.01747 0.02012 Eigenvalues --- 0.02403 0.03706 0.04720 0.05579 0.05841 Eigenvalues --- 0.05897 0.06153 0.06731 0.07169 0.07438 Eigenvalues --- 0.07680 0.07830 0.07855 0.07966 0.08551 Eigenvalues --- 0.08922 0.09475 0.13336 0.15458 0.15486 Eigenvalues --- 0.16121 0.17848 0.32210 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.38852 0.39347 0.40710 Eigenvalues --- 0.41440 0.491981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.56916 -0.56090 0.18711 0.18414 -0.17847 R10 D17 D20 D35 D36 1 -0.17670 0.14807 0.14208 -0.13965 -0.13447 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06553 0.18711 -0.00105 -0.21997 2 R2 -0.57327 -0.56090 -0.00002 0.00625 3 R3 0.00405 -0.00084 -0.02445 0.01546 4 R4 0.00336 -0.00068 0.00026 0.01747 5 R5 -0.06667 -0.17847 -0.00001 0.02012 6 R6 -0.00002 0.01970 0.01467 0.02403 7 R7 0.57365 0.56916 -0.00044 0.03706 8 R8 -0.00426 -0.00270 -0.00031 0.04720 9 R9 -0.00354 0.00085 0.00540 0.05579 10 R10 -0.06640 -0.17670 0.00237 0.05841 11 R11 -0.00355 0.00102 -0.01187 0.05897 12 R12 -0.00426 -0.00225 -0.00077 0.06153 13 R13 0.06503 0.18414 0.00066 0.06731 14 R14 -0.00002 0.01972 -0.00152 0.07169 15 R15 0.00335 -0.00121 0.00050 0.07438 16 R16 0.00405 -0.00126 0.00071 0.07680 17 A1 0.11022 0.11008 0.00253 0.07830 18 A2 -0.03116 -0.02101 -0.00019 0.07855 19 A3 -0.02540 -0.02573 -0.00080 0.07966 20 A4 0.04761 -0.00239 -0.00233 0.08551 21 A5 0.01609 0.02641 -0.00080 0.08922 22 A6 -0.00961 -0.00443 -0.00002 0.09475 23 A7 -0.00053 -0.04301 -0.00037 0.13336 24 A8 -0.01271 0.02341 0.00119 0.15458 25 A9 0.01276 0.01750 0.00311 0.15486 26 A10 -0.10616 -0.10656 -0.01175 0.16121 27 A11 0.04151 0.03205 0.00030 0.17848 28 A12 0.02630 0.02990 0.01410 0.32210 29 A13 -0.04956 -0.02346 -0.00050 0.36028 30 A14 -0.02109 -0.00654 -0.00001 0.36030 31 A15 0.01355 0.00162 -0.00005 0.36030 32 A16 -0.10810 -0.10069 -0.00015 0.36031 33 A17 -0.00413 0.00066 -0.00058 0.36056 34 A18 -0.03205 -0.01987 -0.00018 0.36058 35 A19 0.01143 0.02158 -0.00001 0.36058 36 A20 0.02652 0.02421 -0.00143 0.36061 37 A21 0.02288 0.00536 0.00009 0.36369 38 A22 -0.00061 -0.04344 -0.00695 0.38852 39 A23 0.01289 0.01915 0.00141 0.39347 40 A24 -0.01278 0.02238 -0.00291 0.40710 41 A25 0.11194 0.10466 -0.00037 0.41440 42 A26 0.00013 0.02313 -0.02746 0.49198 43 A27 0.03134 -0.00075 0.000001000.00000 44 A28 -0.01191 -0.02151 0.000001000.00000 45 A29 -0.01812 -0.01932 0.000001000.00000 46 A30 -0.02071 -0.00422 0.000001000.00000 47 D1 0.05651 0.06035 0.000001000.00000 48 D2 0.05700 0.06709 0.000001000.00000 49 D3 0.17530 0.12185 0.000001000.00000 50 D4 0.17578 0.12858 0.000001000.00000 51 D5 -0.02245 -0.03045 0.000001000.00000 52 D6 -0.02197 -0.02371 0.000001000.00000 53 D7 -0.00033 0.00089 0.000001000.00000 54 D8 -0.01268 -0.00360 0.000001000.00000 55 D9 0.00131 -0.00358 0.000001000.00000 56 D10 0.00807 0.00516 0.000001000.00000 57 D11 -0.00428 0.00067 0.000001000.00000 58 D12 0.00972 0.00070 0.000001000.00000 59 D13 0.00210 0.00460 0.000001000.00000 60 D14 -0.01026 0.00011 0.000001000.00000 61 D15 0.00374 0.00014 0.000001000.00000 62 D16 0.06355 0.05923 0.000001000.00000 63 D17 0.18111 0.14807 0.000001000.00000 64 D18 -0.01797 -0.00518 0.000001000.00000 65 D19 0.05956 0.05324 0.000001000.00000 66 D20 0.17713 0.14208 0.000001000.00000 67 D21 -0.02196 -0.01117 0.000001000.00000 68 D22 -0.00026 0.00060 0.000001000.00000 69 D23 -0.00889 0.00426 0.000001000.00000 70 D24 0.00588 0.00509 0.000001000.00000 71 D25 0.00436 -0.00001 0.000001000.00000 72 D26 -0.00427 0.00365 0.000001000.00000 73 D27 0.01051 0.00448 0.000001000.00000 74 D28 -0.00260 -0.00728 0.000001000.00000 75 D29 -0.01123 -0.00362 0.000001000.00000 76 D30 0.00355 -0.00280 0.000001000.00000 77 D31 -0.06400 -0.05611 0.000001000.00000 78 D32 -0.05991 -0.05093 0.000001000.00000 79 D33 0.00254 -0.00097 0.000001000.00000 80 D34 0.00663 0.00421 0.000001000.00000 81 D35 -0.16633 -0.13965 0.000001000.00000 82 D36 -0.16224 -0.13447 0.000001000.00000 83 D37 -0.05697 -0.05791 0.000001000.00000 84 D38 0.00754 0.02735 0.000001000.00000 85 D39 -0.16037 -0.11892 0.000001000.00000 86 D40 -0.05749 -0.06348 0.000001000.00000 87 D41 0.00701 0.02178 0.000001000.00000 88 D42 -0.16090 -0.12450 0.000001000.00000 RFO step: Lambda0=4.967218947D-06 Lambda=-2.46189387D-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)= 0.06685458 RMS(Int)= 0.00228747 Iteration 2 RMS(Cart)= 0.00329304 RMS(Int)= 0.00064816 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00064813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60809 -0.00889 0.00000 -0.00512 -0.00508 2.60301 R2 4.50940 0.00198 0.00000 -0.14208 -0.14199 4.36741 R3 2.02798 -0.00080 0.00000 -0.00157 -0.00157 2.02641 R4 2.02943 -0.00013 0.00000 0.00000 0.00000 2.02942 R5 2.59818 -0.00499 0.00000 -0.00073 -0.00071 2.59748 R6 2.03291 -0.00161 0.00000 0.00087 0.00087 2.03378 R7 4.56082 0.00078 0.00000 -0.17723 -0.17732 4.38350 R8 2.02999 -0.00090 0.00000 -0.00267 -0.00267 2.02733 R9 2.03194 -0.00030 0.00000 -0.00129 -0.00129 2.03064 R10 2.59859 -0.00589 0.00000 -0.00159 -0.00164 2.59696 R11 2.03136 -0.00031 0.00000 -0.00101 -0.00101 2.03035 R12 2.02969 -0.00096 0.00000 -0.00252 -0.00252 2.02717 R13 2.61008 -0.01005 0.00000 -0.00642 -0.00644 2.60363 R14 2.03292 -0.00173 0.00000 0.00068 0.00068 2.03360 R15 2.02912 -0.00016 0.00000 0.00009 0.00009 2.02921 R16 2.02782 -0.00085 0.00000 -0.00157 -0.00157 2.02625 A1 1.61872 0.00646 0.00000 0.05829 0.05832 1.67703 A2 2.10858 -0.00071 0.00000 0.00177 0.00124 2.10982 A3 2.08285 0.00034 0.00000 0.00357 0.00473 2.08758 A4 1.67953 0.00271 0.00000 0.00062 0.00023 1.67976 A5 1.74769 -0.01010 0.00000 -0.07323 -0.07337 1.67432 A6 2.02906 0.00060 0.00000 -0.00073 -0.00146 2.02759 A7 2.13104 0.00515 0.00000 -0.00755 -0.00822 2.12282 A8 2.05983 -0.00310 0.00000 -0.00088 -0.00137 2.05846 A9 2.06562 -0.00325 0.00000 -0.00447 -0.00493 2.06069 A10 1.60763 0.00676 0.00000 0.06530 0.06532 1.67295 A11 2.11234 -0.00072 0.00000 0.00119 0.00180 2.11414 A12 2.07902 -0.00002 0.00000 0.00349 0.00472 2.08374 A13 1.78295 -0.00095 0.00000 -0.04193 -0.04231 1.74064 A14 1.72825 -0.01018 0.00000 -0.07201 -0.07237 1.65588 A15 1.99942 0.00249 0.00000 0.01564 0.01291 2.01233 A16 1.61323 0.00697 0.00000 0.06409 0.06393 1.67717 A17 1.70594 -0.00955 0.00000 -0.06193 -0.06202 1.64393 A18 1.76286 -0.00031 0.00000 -0.03129 -0.03138 1.73148 A19 2.08858 -0.00052 0.00000 -0.00252 -0.00134 2.08723 A20 2.12024 -0.00115 0.00000 -0.00348 -0.00313 2.11711 A21 1.99780 0.00262 0.00000 0.01622 0.01454 2.01233 A22 2.12831 0.00513 0.00000 -0.00684 -0.00725 2.12106 A23 2.06649 -0.00318 0.00000 -0.00428 -0.00481 2.06169 A24 2.06123 -0.00313 0.00000 -0.00132 -0.00187 2.05937 A25 1.62155 0.00695 0.00000 0.05732 0.05726 1.67881 A26 1.73203 -0.00975 0.00000 -0.06420 -0.06421 1.66782 A27 1.66732 0.00296 0.00000 0.01011 0.00995 1.67726 A28 2.08820 -0.00002 0.00000 -0.00132 -0.00023 2.08796 A29 2.11363 -0.00093 0.00000 -0.00160 -0.00251 2.11112 A30 2.02766 0.00078 0.00000 0.00097 0.00077 2.02842 D1 1.49673 -0.01297 0.00000 -0.11378 -0.11378 1.38296 D2 -1.39443 -0.00687 0.00000 -0.05375 -0.05372 -1.44815 D3 -3.05993 -0.00594 0.00000 -0.07717 -0.07711 -3.13704 D4 0.33210 0.00015 0.00000 -0.01714 -0.01705 0.31504 D5 -0.30516 -0.00510 0.00000 -0.06369 -0.06380 -0.36897 D6 3.08686 0.00100 0.00000 -0.00367 -0.00375 3.08311 D7 0.00103 -0.00003 0.00000 -0.00060 -0.00058 0.00045 D8 -2.10499 -0.00002 0.00000 -0.00183 -0.00080 -2.10579 D9 2.12403 0.00039 0.00000 0.00730 0.00814 2.13217 D10 -2.11792 -0.00066 0.00000 -0.01163 -0.01216 -2.13008 D11 2.05925 -0.00065 0.00000 -0.01286 -0.01238 2.04687 D12 0.00509 -0.00024 0.00000 -0.00373 -0.00345 0.00164 D13 2.10339 0.00022 0.00000 0.00503 0.00379 2.10718 D14 -0.00263 0.00024 0.00000 0.00380 0.00357 0.00094 D15 -2.05679 0.00064 0.00000 0.01293 0.01250 -2.04429 D16 -1.49080 0.01279 0.00000 0.10984 0.10986 -1.38094 D17 2.95021 0.00978 0.00000 0.11784 0.11779 3.06800 D18 0.28150 0.00493 0.00000 0.06484 0.06477 0.34628 D19 1.39957 0.00671 0.00000 0.05012 0.05022 1.44979 D20 -0.44260 0.00370 0.00000 0.05812 0.05815 -0.38446 D21 -3.11132 -0.00116 0.00000 0.00512 0.00514 -3.10618 D22 -0.00108 0.00003 0.00000 0.00072 0.00067 -0.00041 D23 2.09994 -0.00046 0.00000 0.00187 0.00069 2.10064 D24 -2.14318 -0.00053 0.00000 -0.00675 -0.00634 -2.14953 D25 2.13490 0.00098 0.00000 0.01258 0.01173 2.14663 D26 -2.04726 0.00050 0.00000 0.01373 0.01174 -2.03551 D27 -0.00720 0.00043 0.00000 0.00511 0.00471 -0.00249 D28 -2.09422 0.00003 0.00000 -0.00655 -0.00504 -2.09926 D29 0.00681 -0.00046 0.00000 -0.00540 -0.00502 0.00179 D30 2.04687 -0.00052 0.00000 -0.01402 -0.01206 2.03481 D31 1.48458 -0.01266 0.00000 -0.10724 -0.10729 1.37729 D32 -1.40394 -0.00676 0.00000 -0.05013 -0.05021 -1.45415 D33 -0.26658 -0.00559 0.00000 -0.07262 -0.07257 -0.33915 D34 3.12808 0.00031 0.00000 -0.01551 -0.01549 3.11259 D35 -2.97509 -0.00878 0.00000 -0.10395 -0.10398 -3.07907 D36 0.41957 -0.00288 0.00000 -0.04684 -0.04690 0.37267 D37 -1.48936 0.01274 0.00000 0.11092 0.11094 -1.37842 D38 0.29696 0.00551 0.00000 0.06998 0.07008 0.36704 D39 3.07919 0.00510 0.00000 0.06389 0.06393 -3.14006 D40 1.39989 0.00684 0.00000 0.05357 0.05354 1.45343 D41 -3.09697 -0.00038 0.00000 0.01263 0.01268 -3.08430 D42 -0.31474 -0.00079 0.00000 0.00653 0.00652 -0.30822 Item Value Threshold Converged? Maximum Force 0.012967 0.000450 NO RMS Force 0.004967 0.000300 NO Maximum Displacement 0.189696 0.001800 NO RMS Displacement 0.066896 0.001200 NO Predicted change in Energy=-1.335837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544639 0.573183 -2.701816 2 6 0 0.257210 1.095403 -1.711004 3 6 0 0.856997 0.291900 -0.770812 4 6 0 -1.029698 0.027300 0.552492 5 6 0 -1.861565 0.798114 -0.223657 6 6 0 -2.423741 0.308980 -1.382533 7 1 0 -1.003390 1.210774 -3.431828 8 1 0 0.179467 2.148265 -1.501949 9 1 0 -1.843182 1.864760 -0.082271 10 1 0 -2.503928 -0.752045 -1.527000 11 1 0 -3.070513 0.918929 -1.981998 12 1 0 -0.450602 -0.462533 -2.969704 13 1 0 1.532926 0.698488 -0.043670 14 1 0 0.975387 -0.757041 -0.971826 15 1 0 -1.048284 -1.042035 0.449784 16 1 0 -0.639303 0.391748 1.482827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377456 0.000000 3 C 2.402599 1.374526 0.000000 4 C 3.335235 2.814319 2.319647 0.000000 5 C 2.815344 2.605723 2.818902 1.374251 0.000000 6 C 2.311133 2.813158 3.337324 2.401463 1.377784 7 H 1.072330 2.136272 3.374370 4.156453 3.346508 8 H 2.108291 1.076228 2.107059 3.190815 2.760933 9 H 3.196311 2.767008 3.199835 2.107354 1.076132 10 H 2.641067 3.327282 3.599646 2.665524 2.124694 11 H 2.649097 3.343400 4.157579 3.373954 2.137268 12 H 1.073925 2.124261 2.667228 3.602936 3.334790 13 H 3.376052 2.136585 1.072815 2.715317 3.400720 14 H 2.659482 2.119838 1.074570 2.638010 3.320627 15 H 3.577034 3.307864 2.626658 1.074417 2.121580 16 H 4.189644 3.391080 2.706986 1.072732 2.138024 6 7 8 9 10 6 C 0.000000 7 H 2.651460 0.000000 8 H 3.189659 2.449994 0.000000 9 H 2.109072 3.514610 2.487363 0.000000 10 H 1.073813 3.119718 3.951333 3.061289 0.000000 11 H 1.072245 2.541688 3.507718 2.451510 1.822140 12 H 2.647191 1.821837 3.060646 3.961419 2.526135 13 H 4.195175 4.263209 2.461764 3.572085 4.538778 14 H 3.585966 3.720143 3.058647 3.950884 3.523333 15 H 2.659796 4.488215 3.936324 3.060132 2.471977 16 H 3.376590 4.995718 3.558739 2.463457 3.720772 11 12 13 14 15 11 H 0.000000 12 H 3.122168 0.000000 13 H 4.999736 3.720757 0.000000 14 H 4.494288 2.472184 1.814081 0.000000 15 H 3.721338 3.519367 3.152073 2.489465 0.000000 16 H 4.265409 4.537668 2.672613 3.154720 1.813885 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 1.149466 1.206498 -0.198374 2 6 0 1.300715 0.005396 0.458788 3 6 0 1.166203 -1.196040 -0.195261 4 6 0 -1.153422 -1.206072 -0.196915 5 6 0 -1.304978 -0.006908 0.456998 6 6 0 -1.161639 1.195374 -0.200468 7 1 0 1.261129 2.136969 0.322824 8 1 0 1.237547 0.006945 1.533159 9 1 0 -1.249788 -0.004612 1.531711 10 1 0 -1.264872 1.231942 -1.268681 11 1 0 -1.280532 2.125766 0.319093 12 1 0 1.261228 1.245084 -1.265770 13 1 0 1.351196 -2.125263 0.307983 14 1 0 1.258416 -1.227099 -1.265416 15 1 0 -1.231016 -1.239802 -1.267995 16 1 0 -1.321378 -2.139422 0.304486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5034254 3.6127763 2.3495057 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 227.3304655987 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000383 -0.000224 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=4724344. 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) = -231.590428585 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 -0.008224857 0.004902925 0.009886775 2 6 0.011950543 -0.008657783 -0.012962781 3 6 -0.006407711 0.002558465 0.005236105 4 6 0.008069650 0.004223588 -0.003922027 5 6 -0.014511091 -0.012672578 0.005292981 6 6 0.011497552 0.007701634 -0.003724686 7 1 0.000448622 0.000074280 -0.000116432 8 1 0.005256653 0.000018981 -0.003673661 9 1 -0.005034430 -0.001448436 0.003564251 10 1 0.000054902 0.000204670 -0.000689435 11 1 -0.000494844 -0.000062406 0.000572547 12 1 -0.000898372 0.000053970 -0.000000616 13 1 -0.002895962 0.001036053 0.001988711 14 1 -0.000377773 0.000074577 0.000247331 15 1 -0.000348203 0.000171993 -0.000071646 16 1 0.001915321 0.001820065 -0.001627417 ------------------------------------------------------------------- Cartesian Forces: Max 0.014511091 RMS 0.005515093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008738675 RMS 0.003137682 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 --- -0.21960 0.00614 0.01540 0.01659 0.02040 Eigenvalues --- 0.02435 0.03865 0.04976 0.05440 0.05853 Eigenvalues --- 0.06194 0.06251 0.06743 0.07002 0.07239 Eigenvalues --- 0.07861 0.07888 0.07933 0.08001 0.08851 Eigenvalues --- 0.09030 0.09197 0.14099 0.15222 0.15236 Eigenvalues --- 0.16091 0.18240 0.32022 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.38812 0.39322 0.40702 Eigenvalues --- 0.41428 0.490871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57555 -0.56215 0.18664 0.18362 -0.17807 R10 D17 D20 D35 D36 1 -0.17625 0.14439 0.14033 -0.13594 -0.13255 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06548 0.18664 -0.00133 -0.21960 2 R2 -0.57552 -0.56215 -0.00001 0.00614 3 R3 0.00407 -0.00083 -0.01808 0.01540 4 R4 0.00339 -0.00069 0.00079 0.01659 5 R5 -0.06635 -0.17807 0.00005 0.02040 6 R6 -0.00001 0.01969 0.00970 0.02435 7 R7 0.57357 0.57555 -0.00033 0.03865 8 R8 -0.00425 -0.00267 -0.00018 0.04976 9 R9 -0.00353 0.00086 0.00178 0.05440 10 R10 -0.06603 -0.17625 0.00008 0.05853 11 R11 -0.00353 0.00102 -0.00589 0.06194 12 R12 -0.00425 -0.00222 -0.00455 0.06251 13 R13 0.06497 0.18362 0.00103 0.06743 14 R14 -0.00001 0.01971 -0.00071 0.07002 15 R15 0.00338 -0.00122 -0.00017 0.07239 16 R16 0.00407 -0.00126 -0.00025 0.07861 17 A1 0.10945 0.10832 0.00060 0.07888 18 A2 -0.03435 -0.02271 -0.00015 0.07933 19 A3 -0.02245 -0.02313 0.00014 0.08001 20 A4 0.04883 -0.00113 0.00118 0.08851 21 A5 0.01549 0.02662 -0.00007 0.09030 22 A6 -0.00687 -0.00342 -0.00058 0.09197 23 A7 -0.00052 -0.04132 -0.00045 0.14099 24 A8 -0.01218 0.02258 0.00051 0.15222 25 A9 0.01213 0.01644 0.00173 0.15236 26 A10 -0.10555 -0.10207 -0.00708 0.16091 27 A11 0.04068 0.03003 0.00023 0.18240 28 A12 0.02274 0.02637 0.01005 0.32022 29 A13 -0.05030 -0.02626 -0.00015 0.36028 30 A14 -0.02042 -0.00584 -0.00002 0.36030 31 A15 0.00872 -0.00095 -0.00002 0.36030 32 A16 -0.10751 -0.09661 -0.00014 0.36031 33 A17 -0.00374 0.00097 0.00006 0.36056 34 A18 -0.03300 -0.02269 -0.00001 0.36058 35 A19 0.00901 0.01939 -0.00001 0.36058 36 A20 0.02683 0.02330 -0.00016 0.36063 37 A21 0.02106 0.00426 -0.00001 0.36369 38 A22 -0.00058 -0.04180 -0.00612 0.38812 39 A23 0.01231 0.01824 0.00034 0.39322 40 A24 -0.01231 0.02150 -0.00063 0.40702 41 A25 0.11117 0.10340 -0.00020 0.41428 42 A26 -0.00024 0.02350 -0.01370 0.49087 43 A27 0.03259 0.00014 0.000001000.00000 44 A28 -0.00979 -0.01994 0.000001000.00000 45 A29 -0.02201 -0.02178 0.000001000.00000 46 A30 -0.02004 -0.00405 0.000001000.00000 47 D1 0.05598 0.06089 0.000001000.00000 48 D2 0.05597 0.06598 0.000001000.00000 49 D3 0.17516 0.12269 0.000001000.00000 50 D4 0.17516 0.12778 0.000001000.00000 51 D5 -0.02274 -0.03003 0.000001000.00000 52 D6 -0.02274 -0.02494 0.000001000.00000 53 D7 -0.00033 0.00086 0.000001000.00000 54 D8 -0.01001 -0.00144 0.000001000.00000 55 D9 0.00509 -0.00134 0.000001000.00000 56 D10 0.00393 0.00312 0.000001000.00000 57 D11 -0.00576 0.00082 0.000001000.00000 58 D12 0.00935 0.00093 0.000001000.00000 59 D13 -0.00025 0.00211 0.000001000.00000 60 D14 -0.00993 -0.00019 0.000001000.00000 61 D15 0.00517 -0.00008 0.000001000.00000 62 D16 0.06268 0.05432 0.000001000.00000 63 D17 0.18097 0.14439 0.000001000.00000 64 D18 -0.01859 -0.00724 0.000001000.00000 65 D19 0.05853 0.05025 0.000001000.00000 66 D20 0.17682 0.14033 0.000001000.00000 67 D21 -0.02274 -0.01131 0.000001000.00000 68 D22 -0.00027 0.00046 0.000001000.00000 69 D23 -0.00759 0.00608 0.000001000.00000 70 D24 0.00784 0.00697 0.000001000.00000 71 D25 0.00172 -0.00209 0.000001000.00000 72 D26 -0.00561 0.00353 0.000001000.00000 73 D27 0.00982 0.00442 0.000001000.00000 74 D28 -0.00324 -0.00921 0.000001000.00000 75 D29 -0.01056 -0.00359 0.000001000.00000 76 D30 0.00487 -0.00270 0.000001000.00000 77 D31 -0.06306 -0.05154 0.000001000.00000 78 D32 -0.05884 -0.04815 0.000001000.00000 79 D33 0.00297 0.00058 0.000001000.00000 80 D34 0.00719 0.00397 0.000001000.00000 81 D35 -0.16603 -0.13594 0.000001000.00000 82 D36 -0.16181 -0.13255 0.000001000.00000 83 D37 -0.05636 -0.05870 0.000001000.00000 84 D38 0.00764 0.02629 0.000001000.00000 85 D39 -0.16035 -0.11928 0.000001000.00000 86 D40 -0.05638 -0.06262 0.000001000.00000 87 D41 0.00762 0.02237 0.000001000.00000 88 D42 -0.16036 -0.12320 0.000001000.00000 RFO step: Lambda0=8.053334928D-06 Lambda=-1.50278573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06252610 RMS(Int)= 0.00213743 Iteration 2 RMS(Cart)= 0.00316345 RMS(Int)= 0.00050310 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00050308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60301 -0.00388 0.00000 0.00065 0.00071 2.60372 R2 4.36741 -0.00004 0.00000 -0.16195 -0.16187 4.20554 R3 2.02641 -0.00007 0.00000 0.00020 0.00020 2.02661 R4 2.02942 -0.00013 0.00000 -0.00023 -0.00023 2.02920 R5 2.59748 -0.00120 0.00000 0.00430 0.00435 2.60182 R6 2.03378 -0.00107 0.00000 0.00130 0.00130 2.03507 R7 4.38350 -0.00123 0.00000 -0.18486 -0.18494 4.19855 R8 2.02733 -0.00008 0.00000 -0.00053 -0.00053 2.02680 R9 2.03064 -0.00016 0.00000 -0.00100 -0.00100 2.02964 R10 2.59696 -0.00114 0.00000 0.00570 0.00564 2.60259 R11 2.03035 -0.00016 0.00000 -0.00073 -0.00073 2.02962 R12 2.02717 -0.00010 0.00000 -0.00032 -0.00032 2.02685 R13 2.60363 -0.00408 0.00000 0.00128 0.00125 2.60488 R14 2.03360 -0.00105 0.00000 0.00152 0.00152 2.03512 R15 2.02921 -0.00011 0.00000 0.00000 0.00000 2.02921 R16 2.02625 -0.00006 0.00000 0.00038 0.00038 2.02663 A1 1.67703 0.00412 0.00000 0.05830 0.05768 1.73471 A2 2.10982 -0.00076 0.00000 -0.00188 -0.00330 2.10653 A3 2.08758 0.00019 0.00000 -0.00071 0.00025 2.08783 A4 1.67976 0.00302 0.00000 0.02369 0.02357 1.70333 A5 1.67432 -0.00626 0.00000 -0.06199 -0.06174 1.61258 A6 2.02759 0.00017 0.00000 -0.00564 -0.00547 2.02212 A7 2.12282 0.00356 0.00000 -0.00511 -0.00569 2.11713 A8 2.05846 -0.00230 0.00000 -0.00303 -0.00319 2.05527 A9 2.06069 -0.00211 0.00000 -0.00341 -0.00356 2.05712 A10 1.67295 0.00441 0.00000 0.06336 0.06272 1.73567 A11 2.11414 -0.00080 0.00000 -0.00389 -0.00389 2.11025 A12 2.08374 0.00005 0.00000 0.00050 0.00152 2.08526 A13 1.74064 0.00069 0.00000 -0.01488 -0.01477 1.72586 A14 1.65588 -0.00605 0.00000 -0.05544 -0.05536 1.60052 A15 2.01233 0.00101 0.00000 0.00472 0.00382 2.01615 A16 1.67717 0.00418 0.00000 0.06016 0.05935 1.73651 A17 1.64393 -0.00557 0.00000 -0.04684 -0.04661 1.59732 A18 1.73148 0.00115 0.00000 -0.00710 -0.00681 1.72467 A19 2.08723 -0.00013 0.00000 -0.00280 -0.00194 2.08529 A20 2.11711 -0.00091 0.00000 -0.00567 -0.00595 2.11116 A21 2.01233 0.00102 0.00000 0.00473 0.00420 2.01654 A22 2.12106 0.00362 0.00000 -0.00317 -0.00358 2.11747 A23 2.06169 -0.00212 0.00000 -0.00419 -0.00441 2.05728 A24 2.05937 -0.00232 0.00000 -0.00385 -0.00407 2.05530 A25 1.67881 0.00423 0.00000 0.05644 0.05568 1.73449 A26 1.66782 -0.00607 0.00000 -0.05592 -0.05562 1.61221 A27 1.67726 0.00305 0.00000 0.02838 0.02843 1.70569 A28 2.08796 0.00011 0.00000 -0.00262 -0.00173 2.08623 A29 2.11112 -0.00077 0.00000 -0.00314 -0.00480 2.10632 A30 2.02842 0.00015 0.00000 -0.00541 -0.00516 2.02326 D1 1.38296 -0.00874 0.00000 -0.11137 -0.11146 1.27149 D2 -1.44815 -0.00522 0.00000 -0.06849 -0.06848 -1.51663 D3 -3.13704 -0.00273 0.00000 -0.04694 -0.04710 3.09905 D4 0.31504 0.00079 0.00000 -0.00406 -0.00412 0.31092 D5 -0.36897 -0.00392 0.00000 -0.07354 -0.07358 -0.44255 D6 3.08311 -0.00040 0.00000 -0.03065 -0.03059 3.05252 D7 0.00045 -0.00004 0.00000 -0.00087 -0.00079 -0.00034 D8 -2.10579 0.00021 0.00000 0.00206 0.00311 -2.10268 D9 2.13217 0.00059 0.00000 0.01242 0.01392 2.14608 D10 -2.13008 -0.00066 0.00000 -0.01497 -0.01630 -2.14637 D11 2.04687 -0.00041 0.00000 -0.01204 -0.01240 2.03448 D12 0.00164 -0.00003 0.00000 -0.00168 -0.00159 0.00005 D13 2.10718 -0.00024 0.00000 -0.00238 -0.00343 2.10375 D14 0.00094 0.00000 0.00000 0.00056 0.00047 0.00141 D15 -2.04429 0.00039 0.00000 0.01092 0.01128 -2.03301 D16 -1.38094 0.00861 0.00000 0.10856 0.10872 -1.27222 D17 3.06800 0.00511 0.00000 0.08606 0.08619 -3.12899 D18 0.34628 0.00417 0.00000 0.08129 0.08132 0.42759 D19 1.44979 0.00506 0.00000 0.06569 0.06576 1.51555 D20 -0.38446 0.00156 0.00000 0.04318 0.04323 -0.34123 D21 -3.10618 0.00062 0.00000 0.03842 0.03835 -3.06783 D22 -0.00041 0.00003 0.00000 0.00105 0.00098 0.00057 D23 2.10064 -0.00042 0.00000 -0.00073 -0.00157 2.09906 D24 -2.14953 -0.00039 0.00000 -0.00723 -0.00759 -2.15712 D25 2.14663 0.00055 0.00000 0.01070 0.01077 2.15740 D26 -2.03551 0.00011 0.00000 0.00891 0.00822 -2.02730 D27 -0.00249 0.00013 0.00000 0.00241 0.00220 -0.00029 D28 -2.09926 0.00030 0.00000 -0.00017 0.00081 -2.09845 D29 0.00179 -0.00015 0.00000 -0.00195 -0.00174 0.00004 D30 2.03481 -0.00012 0.00000 -0.00845 -0.00776 2.02705 D31 1.37729 -0.00856 0.00000 -0.10659 -0.10680 1.27049 D32 -1.45415 -0.00506 0.00000 -0.06473 -0.06479 -1.51895 D33 -0.33915 -0.00450 0.00000 -0.08691 -0.08692 -0.42606 D34 3.11259 -0.00100 0.00000 -0.04505 -0.04491 3.06768 D35 -3.07907 -0.00468 0.00000 -0.07715 -0.07742 3.12670 D36 0.37267 -0.00118 0.00000 -0.03529 -0.03541 0.33726 D37 -1.37842 0.00858 0.00000 0.10864 0.10881 -1.26961 D38 0.36704 0.00403 0.00000 0.07637 0.07642 0.44346 D39 -3.14006 0.00245 0.00000 0.03997 0.04026 -3.09981 D40 1.45343 0.00512 0.00000 0.06678 0.06679 1.52021 D41 -3.08430 0.00057 0.00000 0.03451 0.03440 -3.04990 D42 -0.30822 -0.00101 0.00000 -0.00189 -0.00176 -0.30998 Item Value Threshold Converged? Maximum Force 0.008739 0.000450 NO RMS Force 0.003138 0.000300 NO Maximum Displacement 0.198936 0.001800 NO RMS Displacement 0.062377 0.001200 NO Predicted change in Energy=-8.360216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578635 0.576020 -2.676989 2 6 0 0.286899 1.087188 -1.734664 3 6 0 0.817288 0.291379 -0.744198 4 6 0 -0.988600 0.036059 0.524613 5 6 0 -1.887634 0.779278 -0.207597 6 6 0 -2.388170 0.320013 -1.407032 7 1 0 -1.016386 1.212685 -3.420726 8 1 0 0.284740 2.152527 -1.577208 9 1 0 -1.942861 1.837070 -0.013115 10 1 0 -2.425439 -0.736525 -1.595218 11 1 0 -3.058264 0.923550 -1.987426 12 1 0 -0.544172 -0.469973 -2.917340 13 1 0 1.481494 0.698436 -0.006992 14 1 0 0.895142 -0.768077 -0.902472 15 1 0 -0.959807 -1.030428 0.400855 16 1 0 -0.592452 0.404987 1.450542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377832 0.000000 3 C 2.401105 1.376825 0.000000 4 C 3.272596 2.799304 2.221779 0.000000 5 C 2.802265 2.674947 2.800463 1.377233 0.000000 6 C 2.225477 2.802124 3.273398 2.402225 1.378443 7 H 1.072433 2.134739 3.372680 4.117150 3.357249 8 H 2.107204 1.076914 2.107460 3.243221 2.912191 9 H 3.247704 2.915113 3.246855 2.107939 1.076939 10 H 2.510715 3.271415 3.506580 2.674897 2.124237 11 H 2.597082 3.358688 4.118879 3.373647 2.135177 12 H 1.073805 2.124653 2.675028 3.507224 3.272342 13 H 3.374611 2.136125 1.072537 2.612031 3.376063 14 H 2.669743 2.122383 1.074038 2.496335 3.258988 15 H 3.492720 3.255613 2.493268 1.074029 2.122760 16 H 4.131096 3.374047 2.610969 1.072561 2.137058 6 7 8 9 10 6 C 0.000000 7 H 2.594922 0.000000 8 H 3.245229 2.444338 0.000000 9 H 2.107787 3.586088 2.740092 0.000000 10 H 1.073814 3.019493 3.961315 3.059301 0.000000 11 H 1.072445 2.511417 3.585294 2.444697 1.819381 12 H 2.511063 1.818714 3.059502 3.964000 2.314783 13 H 4.132507 4.261154 2.451974 3.608702 4.454851 14 H 3.495520 3.730812 3.059050 3.953733 3.392219 15 H 2.670650 4.431618 3.948776 3.059462 2.493744 16 H 3.376027 4.955941 3.604252 2.452908 3.733570 11 12 13 14 15 11 H 0.000000 12 H 3.021143 0.000000 13 H 4.958043 3.733446 0.000000 14 H 4.434879 2.494029 1.815586 0.000000 15 H 3.731680 3.390764 3.019149 2.282176 0.000000 16 H 4.262484 4.454916 2.551817 3.020876 1.815822 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 1.109360 1.203562 -0.192268 2 6 0 1.336988 0.003378 0.445043 3 6 0 1.114672 -1.197537 -0.190588 4 6 0 -1.107097 -1.204176 -0.190853 5 6 0 -1.337948 -0.004065 0.444136 6 6 0 -1.116109 1.198031 -0.192934 7 1 0 1.248610 2.132880 0.324541 8 1 0 1.367605 0.005001 1.521521 9 1 0 -1.372476 -0.002434 1.520520 10 1 0 -1.160360 1.245083 -1.264804 11 1 0 -1.262798 2.126381 0.323581 12 1 0 1.154412 1.252350 -1.264017 13 1 0 1.283042 -2.128125 0.315369 14 1 0 1.146850 -1.241668 -1.263236 15 1 0 -1.135316 -1.248535 -1.263594 16 1 0 -1.268762 -2.136090 0.314901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5202217 3.7201346 2.3881155 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 228.5884040349 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000069 -0.000473 0.001054 Ang= 0.13 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) = -231.598445105 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 -0.006570521 0.003575431 0.006508530 2 6 0.006868184 -0.006140149 -0.007600911 3 6 -0.006312619 0.002043561 0.005466424 4 6 0.006726195 0.003975833 -0.004183653 5 6 -0.008154582 -0.008463521 0.002884253 6 6 0.007837394 0.005540988 -0.002534331 7 1 0.001204039 0.000079470 -0.000883861 8 1 0.003781141 -0.000711792 -0.002677203 9 1 -0.003469770 -0.001764693 0.002430819 10 1 -0.001493671 0.000100107 0.000505317 11 1 -0.001151262 -0.000308596 0.000762449 12 1 0.001073485 0.000423490 -0.001096886 13 1 0.000023521 0.000632858 -0.000082679 14 1 0.001935550 0.000482048 -0.001158383 15 1 -0.001913344 -0.000059526 0.001567724 16 1 -0.000383739 0.000594492 0.000092390 ------------------------------------------------------------------- Cartesian Forces: Max 0.008463521 RMS 0.003827216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004931511 RMS 0.001833000 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 --- -0.21932 0.00608 0.01559 0.01667 0.02061 Eigenvalues --- 0.02453 0.03993 0.05162 0.05252 0.05970 Eigenvalues --- 0.06274 0.06559 0.06675 0.06795 0.06898 Eigenvalues --- 0.08004 0.08061 0.08104 0.08154 0.08708 Eigenvalues --- 0.09229 0.09491 0.14911 0.15035 0.15039 Eigenvalues --- 0.16159 0.18680 0.31832 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38777 0.39290 0.40665 Eigenvalues --- 0.41442 0.490541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58073 -0.56478 0.18597 0.18290 -0.17745 R10 D17 D20 D35 D36 1 -0.17563 0.14127 0.13833 -0.13283 -0.13050 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06533 0.18597 -0.00082 -0.21932 2 R2 -0.57743 -0.56478 -0.00001 0.00608 3 R3 0.00411 -0.00083 -0.00023 0.01559 4 R4 0.00342 -0.00070 -0.01032 0.01667 5 R5 -0.06581 -0.17745 0.00008 0.02061 6 R6 0.00000 0.01968 0.00540 0.02453 7 R7 0.57491 0.58073 -0.00017 0.03993 8 R8 -0.00422 -0.00266 -0.00017 0.05162 9 R9 -0.00351 0.00086 -0.00053 0.05252 10 R10 -0.06540 -0.17563 -0.00001 0.05970 11 R11 -0.00351 0.00102 -0.00025 0.06274 12 R12 -0.00422 -0.00221 0.00008 0.06559 13 R13 0.06483 0.18290 -0.00111 0.06675 14 R14 0.00000 0.01970 -0.00086 0.06795 15 R15 0.00342 -0.00124 -0.00005 0.06898 16 R16 0.00411 -0.00126 0.00028 0.08004 17 A1 0.10857 0.10724 -0.00010 0.08061 18 A2 -0.04058 -0.02667 0.00000 0.08104 19 A3 -0.02162 -0.02222 0.00006 0.08154 20 A4 0.05071 0.00047 -0.00004 0.08708 21 A5 0.01573 0.02635 0.00062 0.09229 22 A6 -0.00620 -0.00382 0.00026 0.09491 23 A7 -0.00038 -0.03938 -0.00040 0.14911 24 A8 -0.01131 0.02198 0.00079 0.15035 25 A9 0.01126 0.01496 0.00013 0.15039 26 A10 -0.10592 -0.09778 -0.00473 0.16159 27 A11 0.04314 0.03067 0.00013 0.18680 28 A12 0.02158 0.02519 0.00646 0.31832 29 A13 -0.05129 -0.02974 -0.00013 0.36028 30 A14 -0.01903 -0.00565 0.00000 0.36030 31 A15 0.00653 -0.00158 -0.00002 0.36030 32 A16 -0.10752 -0.09243 -0.00012 0.36031 33 A17 -0.00251 0.00106 0.00016 0.36056 34 A18 -0.03408 -0.02592 0.00004 0.36058 35 A19 0.00838 0.01891 -0.00005 0.36058 36 A20 0.02963 0.02429 0.00026 0.36064 37 A21 0.02049 0.00448 0.00001 0.36369 38 A22 -0.00037 -0.03985 -0.00461 0.38777 39 A23 0.01146 0.01687 0.00065 0.39290 40 A24 -0.01153 0.02081 0.00042 0.40665 41 A25 0.11003 0.10255 -0.00012 0.41442 42 A26 -0.00019 0.02330 -0.00834 0.49054 43 A27 0.03412 0.00127 0.000001000.00000 44 A28 -0.00901 -0.01955 0.000001000.00000 45 A29 -0.02790 -0.02585 0.000001000.00000 46 A30 -0.02032 -0.00483 0.000001000.00000 47 D1 0.05553 0.05958 0.000001000.00000 48 D2 0.05470 0.06387 0.000001000.00000 49 D3 0.17487 0.12191 0.000001000.00000 50 D4 0.17404 0.12620 0.000001000.00000 51 D5 -0.02257 -0.03006 0.000001000.00000 52 D6 -0.02339 -0.02578 0.000001000.00000 53 D7 -0.00024 0.00091 0.000001000.00000 54 D8 -0.00695 0.00100 0.000001000.00000 55 D9 0.00982 0.00174 0.000001000.00000 56 D10 -0.00099 0.00018 0.000001000.00000 57 D11 -0.00769 0.00028 0.000001000.00000 58 D12 0.00908 0.00102 0.000001000.00000 59 D13 -0.00310 -0.00046 0.000001000.00000 60 D14 -0.00981 -0.00037 0.000001000.00000 61 D15 0.00696 0.00037 0.000001000.00000 62 D16 0.06022 0.05000 0.000001000.00000 63 D17 0.17883 0.14127 0.000001000.00000 64 D18 -0.01957 -0.00841 0.000001000.00000 65 D19 0.05665 0.04705 0.000001000.00000 66 D20 0.17526 0.13833 0.000001000.00000 67 D21 -0.02313 -0.01135 0.000001000.00000 68 D22 -0.00021 0.00039 0.000001000.00000 69 D23 -0.00596 0.00808 0.000001000.00000 70 D24 0.01082 0.01010 0.000001000.00000 71 D25 -0.00177 -0.00538 0.000001000.00000 72 D26 -0.00751 0.00232 0.000001000.00000 73 D27 0.00927 0.00434 0.000001000.00000 74 D28 -0.00435 -0.01132 0.000001000.00000 75 D29 -0.01009 -0.00362 0.000001000.00000 76 D30 0.00669 -0.00160 0.000001000.00000 77 D31 -0.06048 -0.04745 0.000001000.00000 78 D32 -0.05687 -0.04512 0.000001000.00000 79 D33 0.00399 0.00139 0.000001000.00000 80 D34 0.00760 0.00372 0.000001000.00000 81 D35 -0.16410 -0.13283 0.000001000.00000 82 D36 -0.16048 -0.13050 0.000001000.00000 83 D37 -0.05581 -0.05774 0.000001000.00000 84 D38 0.00730 0.02593 0.000001000.00000 85 D39 -0.16026 -0.11823 0.000001000.00000 86 D40 -0.05498 -0.06081 0.000001000.00000 87 D41 0.00814 0.02285 0.000001000.00000 88 D42 -0.15942 -0.12131 0.000001000.00000 RFO step: Lambda0=3.030974278D-06 Lambda=-6.12729732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05315430 RMS(Int)= 0.00224396 Iteration 2 RMS(Cart)= 0.00315084 RMS(Int)= 0.00064658 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00064656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60372 -0.00177 0.00000 0.00201 0.00206 2.60579 R2 4.20554 0.00148 0.00000 -0.15643 -0.15633 4.04921 R3 2.02661 0.00017 0.00000 0.00119 0.00119 2.02779 R4 2.02920 -0.00013 0.00000 -0.00047 -0.00047 2.02873 R5 2.60182 -0.00029 0.00000 0.00783 0.00784 2.60966 R6 2.03507 -0.00110 0.00000 0.00115 0.00115 2.03623 R7 4.19855 0.00106 0.00000 -0.17335 -0.17346 4.02510 R8 2.02680 0.00020 0.00000 0.00076 0.00076 2.02756 R9 2.02964 -0.00016 0.00000 -0.00127 -0.00127 2.02837 R10 2.60259 -0.00071 0.00000 0.00686 0.00680 2.60940 R11 2.02962 -0.00017 0.00000 -0.00110 -0.00110 2.02852 R12 2.02685 0.00014 0.00000 0.00067 0.00067 2.02752 R13 2.60488 -0.00222 0.00000 0.00080 0.00080 2.60568 R14 2.03512 -0.00112 0.00000 0.00124 0.00124 2.03636 R15 2.02921 -0.00014 0.00000 -0.00034 -0.00034 2.02888 R16 2.02663 0.00013 0.00000 0.00114 0.00114 2.02776 A1 1.73471 0.00203 0.00000 0.05780 0.05702 1.79173 A2 2.10653 -0.00066 0.00000 -0.00641 -0.00902 2.09751 A3 2.08783 -0.00022 0.00000 -0.00851 -0.00853 2.07930 A4 1.70333 0.00253 0.00000 0.04134 0.04123 1.74456 A5 1.61258 -0.00236 0.00000 -0.03186 -0.03130 1.58127 A6 2.02212 -0.00001 0.00000 -0.01229 -0.01241 2.00971 A7 2.11713 0.00210 0.00000 -0.01035 -0.01097 2.10616 A8 2.05527 -0.00129 0.00000 0.00036 0.00035 2.05563 A9 2.05712 -0.00128 0.00000 -0.00043 -0.00042 2.05670 A10 1.73567 0.00211 0.00000 0.06143 0.06059 1.79626 A11 2.11025 -0.00075 0.00000 -0.00982 -0.01106 2.09918 A12 2.08526 -0.00031 0.00000 -0.00804 -0.00834 2.07692 A13 1.72586 0.00173 0.00000 0.01170 0.01203 1.73789 A14 1.60052 -0.00193 0.00000 -0.01656 -0.01611 1.58440 A15 2.01615 0.00026 0.00000 -0.00592 -0.00630 2.00985 A16 1.73651 0.00218 0.00000 0.05909 0.05820 1.79472 A17 1.59732 -0.00183 0.00000 -0.00980 -0.00930 1.58801 A18 1.72467 0.00176 0.00000 0.01633 0.01682 1.74149 A19 2.08529 -0.00030 0.00000 -0.00931 -0.00982 2.07547 A20 2.11116 -0.00084 0.00000 -0.01219 -0.01369 2.09747 A21 2.01654 0.00026 0.00000 -0.00549 -0.00601 2.01053 A22 2.11747 0.00207 0.00000 -0.00956 -0.00997 2.10751 A23 2.05728 -0.00127 0.00000 -0.00093 -0.00103 2.05624 A24 2.05530 -0.00126 0.00000 0.00007 -0.00005 2.05525 A25 1.73449 0.00228 0.00000 0.05677 0.05593 1.79042 A26 1.61221 -0.00241 0.00000 -0.02805 -0.02752 1.58469 A27 1.70569 0.00231 0.00000 0.04225 0.04229 1.74797 A28 2.08623 -0.00016 0.00000 -0.00827 -0.00834 2.07789 A29 2.10632 -0.00067 0.00000 -0.00785 -0.01056 2.09577 A30 2.02326 -0.00007 0.00000 -0.01258 -0.01281 2.01045 D1 1.27149 -0.00493 0.00000 -0.11137 -0.11146 1.16004 D2 -1.51663 -0.00315 0.00000 -0.07826 -0.07822 -1.59485 D3 3.09905 -0.00076 0.00000 -0.02554 -0.02599 3.07306 D4 0.31092 0.00102 0.00000 0.00757 0.00725 0.31817 D5 -0.44255 -0.00332 0.00000 -0.10634 -0.10614 -0.54869 D6 3.05252 -0.00154 0.00000 -0.07323 -0.07290 2.97961 D7 -0.00034 0.00002 0.00000 0.00002 0.00014 -0.00021 D8 -2.10268 0.00037 0.00000 0.00631 0.00722 -2.09546 D9 2.14608 0.00059 0.00000 0.01910 0.02090 2.16698 D10 -2.14637 -0.00055 0.00000 -0.02037 -0.02206 -2.16843 D11 2.03448 -0.00020 0.00000 -0.01408 -0.01497 2.01950 D12 0.00005 0.00002 0.00000 -0.00129 -0.00130 -0.00125 D13 2.10375 -0.00042 0.00000 -0.00715 -0.00796 2.09579 D14 0.00141 -0.00007 0.00000 -0.00087 -0.00088 0.00054 D15 -2.03301 0.00015 0.00000 0.01193 0.01280 -2.02021 D16 -1.27222 0.00491 0.00000 0.10955 0.10973 -1.16249 D17 -3.12899 0.00165 0.00000 0.05741 0.05784 -3.07115 D18 0.42759 0.00381 0.00000 0.12452 0.12430 0.55190 D19 1.51555 0.00313 0.00000 0.07656 0.07662 1.59217 D20 -0.34123 -0.00013 0.00000 0.02442 0.02473 -0.31650 D21 -3.06783 0.00204 0.00000 0.09153 0.09120 -2.97663 D22 0.00057 -0.00003 0.00000 -0.00010 -0.00019 0.00038 D23 2.09906 -0.00045 0.00000 -0.00409 -0.00441 2.09465 D24 -2.15712 -0.00033 0.00000 -0.00977 -0.01058 -2.16769 D25 2.15740 0.00033 0.00000 0.01138 0.01206 2.16946 D26 -2.02730 -0.00009 0.00000 0.00740 0.00784 -2.01945 D27 -0.00029 0.00003 0.00000 0.00172 0.00167 0.00139 D28 -2.09845 0.00041 0.00000 0.00352 0.00380 -2.09465 D29 0.00004 0.00000 0.00000 -0.00047 -0.00041 -0.00037 D30 2.02705 0.00011 0.00000 -0.00615 -0.00658 2.02047 D31 1.27049 -0.00484 0.00000 -0.10655 -0.10674 1.16375 D32 -1.51895 -0.00308 0.00000 -0.07329 -0.07332 -1.59227 D33 -0.42606 -0.00391 0.00000 -0.12773 -0.12748 -0.55355 D34 3.06768 -0.00215 0.00000 -0.09447 -0.09406 2.97362 D35 3.12670 -0.00151 0.00000 -0.05108 -0.05167 3.07503 D36 0.33726 0.00025 0.00000 -0.01782 -0.01825 0.31901 D37 -1.26961 0.00480 0.00000 0.10789 0.10802 -1.16159 D38 0.44346 0.00329 0.00000 0.10668 0.10650 0.54996 D39 -3.09981 0.00073 0.00000 0.02208 0.02265 -3.07716 D40 1.52021 0.00304 0.00000 0.07447 0.07443 1.59464 D41 -3.04990 0.00153 0.00000 0.07327 0.07291 -2.97699 D42 -0.30998 -0.00103 0.00000 -0.01134 -0.01095 -0.32093 Item Value Threshold Converged? Maximum Force 0.004932 0.000450 NO RMS Force 0.001833 0.000300 NO Maximum Displacement 0.213232 0.001800 NO RMS Displacement 0.052923 0.001200 NO Predicted change in Energy=-3.783041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611680 0.581597 -2.651402 2 6 0 0.316609 1.074983 -1.759059 3 6 0 0.779128 0.292887 -0.719113 4 6 0 -0.951689 0.046311 0.497573 5 6 0 -1.914543 0.756942 -0.191351 6 6 0 -2.353301 0.333477 -1.428054 7 1 0 -1.012626 1.215810 -3.418525 8 1 0 0.397577 2.144770 -1.658763 9 1 0 -2.048112 1.796344 0.059682 10 1 0 -2.372395 -0.718360 -1.642450 11 1 0 -3.058077 0.924989 -1.980173 12 1 0 -0.609846 -0.467077 -2.881185 13 1 0 1.451923 0.703579 0.008814 14 1 0 0.850441 -0.769006 -0.858439 15 1 0 -0.907491 -1.019406 0.376822 16 1 0 -0.572775 0.416350 1.430657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378922 0.000000 3 C 2.398216 1.380972 0.000000 4 C 3.212192 2.785522 2.129989 0.000000 5 C 2.789274 2.745342 2.783836 1.380833 0.000000 6 C 2.142752 2.790666 3.211909 2.398963 1.378865 7 H 1.073061 2.130851 3.368826 4.087452 3.382110 8 H 2.108896 1.077524 2.111395 3.297549 3.070059 9 H 3.299836 3.069216 3.295480 2.111044 1.077597 10 H 2.409977 3.234257 3.436170 2.680079 2.119395 11 H 2.559946 3.385247 4.088271 3.368704 2.129740 12 H 1.073556 2.120244 2.679804 3.434593 3.230429 13 H 3.368989 2.133601 1.072939 2.539338 3.372834 14 H 2.678926 2.120469 1.073366 2.398163 3.227796 15 H 3.438147 3.232163 2.401640 1.073447 2.119525 16 H 4.085588 3.376254 2.542518 1.072917 2.132429 6 7 8 9 10 6 C 0.000000 7 H 2.556931 0.000000 8 H 3.301718 2.438934 0.000000 9 H 2.108668 3.675211 3.009294 0.000000 10 H 1.073635 2.957098 3.983783 3.053875 0.000000 11 H 1.073047 2.517400 3.678684 2.437272 1.812405 12 H 2.406681 1.811926 3.054662 3.979998 2.168914 13 H 4.084274 4.252415 2.443253 3.667011 4.401590 14 H 3.435680 3.736918 3.055437 3.978138 3.317214 15 H 2.679223 4.405894 3.982313 3.054512 2.512773 16 H 3.368883 4.934285 3.670631 2.441429 3.737671 11 12 13 14 15 11 H 0.000000 12 H 2.956942 0.000000 13 H 4.934084 3.738104 0.000000 14 H 4.405045 2.512986 1.811744 0.000000 15 H 3.736457 3.317871 2.944647 2.163076 0.000000 16 H 4.250788 4.401568 2.490691 2.944584 1.812181 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 1.072361 1.198207 -0.183755 2 6 0 1.373611 -0.000773 0.427083 3 6 0 1.064028 -1.199994 -0.183744 4 6 0 -1.065960 -1.198824 -0.183077 5 6 0 -1.371730 0.001269 0.427645 6 6 0 -1.070390 1.200134 -0.183244 7 1 0 1.258836 2.124525 0.324795 8 1 0 1.506292 -0.000208 1.496407 9 1 0 -1.503000 0.002059 1.497216 10 1 0 -1.085508 1.257372 -1.255245 11 1 0 -1.258564 2.125581 0.326234 12 1 0 1.083406 1.255996 -1.255698 13 1 0 1.242126 -2.127857 0.324735 14 1 0 1.078266 -1.256986 -1.255501 15 1 0 -1.084809 -1.255401 -1.254866 16 1 0 -1.248563 -2.125195 0.326476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567368 3.8029749 2.4155202 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 229.6864587691 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000149 -0.000456 0.001864 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) = -231.602087123 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 -0.001285373 0.002364362 0.000014780 2 6 0.001393891 -0.002482137 -0.002240949 3 6 -0.002228076 0.001491779 0.003801650 4 6 0.003420171 0.002336829 -0.000538901 5 6 -0.002254594 -0.002701818 0.000289558 6 6 -0.000207899 0.002471328 -0.000338225 7 1 0.000588989 0.000114442 -0.000739591 8 1 0.001554871 -0.001276144 -0.001180218 9 1 -0.001325705 -0.001692403 0.000829825 10 1 -0.001885213 -0.000215086 0.000944218 11 1 -0.000746304 -0.000112940 0.000040563 12 1 0.001798334 0.000252209 -0.001485415 13 1 0.001526819 0.000164055 -0.000867456 14 1 0.002569219 0.000098041 -0.001449564 15 1 -0.001892000 -0.000534145 0.001852676 16 1 -0.001027130 -0.000278373 0.001067050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801650 RMS 0.001592991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004092290 RMS 0.001125816 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 --- -0.21907 0.00603 0.01451 0.01632 0.02079 Eigenvalues --- 0.02517 0.04138 0.04963 0.05254 0.06209 Eigenvalues --- 0.06269 0.06391 0.06592 0.06640 0.07004 Eigenvalues --- 0.07940 0.08189 0.08283 0.08300 0.08682 Eigenvalues --- 0.09690 0.09889 0.14851 0.14874 0.15762 Eigenvalues --- 0.16287 0.19095 0.31557 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38713 0.39301 0.40608 Eigenvalues --- 0.41484 0.489291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58894 -0.56459 0.18508 0.18205 -0.17681 R10 D17 D20 D35 D36 1 -0.17498 0.13676 0.13532 -0.12835 -0.12748 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06497 0.18508 -0.00150 -0.21907 2 R2 -0.57887 -0.56459 0.00000 0.00603 3 R3 0.00414 -0.00086 -0.00008 0.01451 4 R4 0.00344 -0.00070 0.00301 0.01632 5 R5 -0.06521 -0.17681 0.00002 0.02079 6 R6 0.00000 0.01966 0.00104 0.02517 7 R7 0.57685 0.58894 -0.00003 0.04138 8 R8 -0.00419 -0.00267 0.00014 0.04963 9 R9 -0.00349 0.00089 0.00001 0.05254 10 R10 -0.06471 -0.17498 0.00078 0.06209 11 R11 -0.00349 0.00104 -0.00004 0.06269 12 R12 -0.00419 -0.00222 0.00023 0.06391 13 R13 0.06447 0.18205 -0.00003 0.06592 14 R14 0.00000 0.01967 0.00013 0.06640 15 R15 0.00344 -0.00124 0.00368 0.07004 16 R16 0.00414 -0.00129 0.00006 0.07940 17 A1 0.10812 0.10537 0.00060 0.08189 18 A2 -0.04980 -0.03277 0.00208 0.08283 19 A3 -0.02451 -0.02407 0.00051 0.08300 20 A4 0.05259 0.00124 0.00024 0.08682 21 A5 0.01695 0.02686 0.00080 0.09690 22 A6 -0.00865 -0.00589 0.00171 0.09889 23 A7 -0.00016 -0.03685 -0.00017 0.14851 24 A8 -0.01028 0.02135 0.00001 0.14874 25 A9 0.01018 0.01324 0.00008 0.15762 26 A10 -0.10674 -0.09546 -0.00029 0.16287 27 A11 0.04972 0.03478 -0.00006 0.19095 28 A12 0.02513 0.02803 0.00595 0.31557 29 A13 -0.05294 -0.03363 0.00049 0.36029 30 A14 -0.01855 -0.00618 0.00005 0.36030 31 A15 0.00855 0.00099 0.00014 0.36030 32 A16 -0.10782 -0.08982 0.00003 0.36031 33 A17 -0.00174 0.00060 0.00023 0.36057 34 A18 -0.03553 -0.02955 0.00003 0.36058 35 A19 0.01168 0.02175 0.00000 0.36058 36 A20 0.03567 0.02813 0.00067 0.36064 37 A21 0.02254 0.00728 0.00001 0.36369 38 A22 -0.00014 -0.03732 -0.00526 0.38713 39 A23 0.01044 0.01526 -0.00002 0.39301 40 A24 -0.01056 0.02010 0.00214 0.40608 41 A25 0.10923 0.10054 -0.00004 0.41484 42 A26 0.00037 0.02361 -0.00278 0.48929 43 A27 0.03540 0.00163 0.000001000.00000 44 A28 -0.01127 -0.02143 0.000001000.00000 45 A29 -0.03595 -0.03148 0.000001000.00000 46 A30 -0.02241 -0.00693 0.000001000.00000 47 D1 0.05491 0.06007 0.000001000.00000 48 D2 0.05348 0.06325 0.000001000.00000 49 D3 0.17330 0.12048 0.000001000.00000 50 D4 0.17188 0.12366 0.000001000.00000 51 D5 -0.02193 -0.02701 0.000001000.00000 52 D6 -0.02335 -0.02383 0.000001000.00000 53 D7 -0.00011 0.00099 0.000001000.00000 54 D8 -0.00441 0.00230 0.000001000.00000 55 D9 0.01479 0.00436 0.000001000.00000 56 D10 -0.00597 -0.00231 0.000001000.00000 57 D11 -0.01027 -0.00100 0.000001000.00000 58 D12 0.00893 0.00105 0.000001000.00000 59 D13 -0.00559 -0.00179 0.000001000.00000 60 D14 -0.00988 -0.00048 0.000001000.00000 61 D15 0.00932 0.00158 0.000001000.00000 62 D16 0.05760 0.04385 0.000001000.00000 63 D17 0.17570 0.13676 0.000001000.00000 64 D18 -0.01986 -0.01135 0.000001000.00000 65 D19 0.05463 0.04240 0.000001000.00000 66 D20 0.17273 0.13532 0.000001000.00000 67 D21 -0.02283 -0.01280 0.000001000.00000 68 D22 -0.00012 0.00038 0.000001000.00000 69 D23 -0.00480 0.00950 0.000001000.00000 70 D24 0.01420 0.01402 0.000001000.00000 71 D25 -0.00531 -0.00940 0.000001000.00000 72 D26 -0.00999 -0.00028 0.000001000.00000 73 D27 0.00901 0.00423 0.000001000.00000 74 D28 -0.00528 -0.01283 0.000001000.00000 75 D29 -0.00996 -0.00371 0.000001000.00000 76 D30 0.00904 0.00081 0.000001000.00000 77 D31 -0.05787 -0.04163 0.000001000.00000 78 D32 -0.05486 -0.04076 0.000001000.00000 79 D33 0.00438 0.00405 0.000001000.00000 80 D34 0.00739 0.00492 0.000001000.00000 81 D35 -0.16118 -0.12835 0.000001000.00000 82 D36 -0.15817 -0.12748 0.000001000.00000 83 D37 -0.05516 -0.05852 0.000001000.00000 84 D38 0.00659 0.02251 0.000001000.00000 85 D39 -0.15897 -0.11646 0.000001000.00000 86 D40 -0.05369 -0.06041 0.000001000.00000 87 D41 0.00807 0.02062 0.000001000.00000 88 D42 -0.15749 -0.11835 0.000001000.00000 RFO step: Lambda0=1.024968955D-05 Lambda=-1.07199194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541175 RMS(Int)= 0.00026456 Iteration 2 RMS(Cart)= 0.00024370 RMS(Int)= 0.00017293 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60579 0.00054 0.00000 0.00559 0.00559 2.61138 R2 4.04921 0.00409 0.00000 -0.03087 -0.03087 4.01835 R3 2.02779 0.00038 0.00000 0.00146 0.00146 2.02925 R4 2.02873 0.00007 0.00000 0.00036 0.00036 2.02909 R5 2.60966 0.00138 0.00000 0.00645 0.00645 2.61610 R6 2.03623 -0.00126 0.00000 -0.00059 -0.00059 2.03564 R7 4.02510 0.00317 0.00000 -0.02339 -0.02340 4.00170 R8 2.02756 0.00043 0.00000 0.00156 0.00156 2.02913 R9 2.02837 0.00026 0.00000 0.00090 0.00090 2.02927 R10 2.60940 0.00154 0.00000 0.00726 0.00726 2.61666 R11 2.02852 0.00024 0.00000 0.00086 0.00086 2.02938 R12 2.02752 0.00047 0.00000 0.00171 0.00171 2.02923 R13 2.60568 0.00062 0.00000 0.00599 0.00599 2.61167 R14 2.03636 -0.00127 0.00000 -0.00061 -0.00061 2.03576 R15 2.02888 0.00006 0.00000 0.00030 0.00030 2.02918 R16 2.02776 0.00041 0.00000 0.00158 0.00158 2.02934 A1 1.79173 -0.00025 0.00000 0.01133 0.01123 1.80297 A2 2.09751 -0.00015 0.00000 -0.00458 -0.00494 2.09256 A3 2.07930 -0.00048 0.00000 -0.00802 -0.00838 2.07093 A4 1.74456 0.00117 0.00000 0.01688 0.01696 1.76152 A5 1.58127 0.00084 0.00000 0.01875 0.01883 1.60010 A6 2.00971 -0.00018 0.00000 -0.00924 -0.00971 2.00000 A7 2.10616 0.00301 0.00000 0.00469 0.00462 2.11078 A8 2.05563 -0.00137 0.00000 -0.00070 -0.00068 2.05495 A9 2.05670 -0.00159 0.00000 -0.00246 -0.00244 2.05426 A10 1.79626 -0.00016 0.00000 0.00955 0.00946 1.80572 A11 2.09918 -0.00050 0.00000 -0.00823 -0.00857 2.09061 A12 2.07692 -0.00049 0.00000 -0.00677 -0.00726 2.06966 A13 1.73789 0.00166 0.00000 0.01568 0.01581 1.75370 A14 1.58440 0.00115 0.00000 0.02739 0.02745 1.61185 A15 2.00985 -0.00021 0.00000 -0.00917 -0.00980 2.00005 A16 1.79472 -0.00008 0.00000 0.00987 0.00977 1.80449 A17 1.58801 0.00094 0.00000 0.02620 0.02624 1.61426 A18 1.74149 0.00146 0.00000 0.01400 0.01412 1.75562 A19 2.07547 -0.00036 0.00000 -0.00602 -0.00648 2.06899 A20 2.09747 -0.00043 0.00000 -0.00779 -0.00809 2.08937 A21 2.01053 -0.00028 0.00000 -0.00949 -0.01005 2.00048 A22 2.10751 0.00288 0.00000 0.00449 0.00441 2.11192 A23 2.05624 -0.00154 0.00000 -0.00261 -0.00258 2.05366 A24 2.05525 -0.00133 0.00000 -0.00108 -0.00104 2.05420 A25 1.79042 -0.00020 0.00000 0.01125 0.01115 1.80157 A26 1.58469 0.00064 0.00000 0.01720 0.01726 1.60195 A27 1.74797 0.00102 0.00000 0.01482 0.01488 1.76286 A28 2.07789 -0.00033 0.00000 -0.00690 -0.00722 2.07067 A29 2.09577 -0.00008 0.00000 -0.00362 -0.00392 2.09185 A30 2.01045 -0.00026 0.00000 -0.00991 -0.01029 2.00016 D1 1.16004 -0.00111 0.00000 -0.02264 -0.02271 1.13733 D2 -1.59485 -0.00086 0.00000 -0.02643 -0.02646 -1.62131 D3 3.07306 0.00011 0.00000 0.00415 0.00400 3.07706 D4 0.31817 0.00036 0.00000 0.00036 0.00025 0.31842 D5 -0.54869 -0.00182 0.00000 -0.04914 -0.04903 -0.59772 D6 2.97961 -0.00157 0.00000 -0.05293 -0.05279 2.92682 D7 -0.00021 0.00004 0.00000 -0.00007 -0.00007 -0.00028 D8 -2.09546 0.00025 0.00000 0.00086 0.00086 -2.09459 D9 2.16698 0.00027 0.00000 0.00593 0.00593 2.17291 D10 -2.16843 -0.00017 0.00000 -0.00582 -0.00582 -2.17425 D11 2.01950 0.00004 0.00000 -0.00489 -0.00489 2.01462 D12 -0.00125 0.00007 0.00000 0.00018 0.00019 -0.00106 D13 2.09579 -0.00026 0.00000 -0.00177 -0.00178 2.09401 D14 0.00054 -0.00006 0.00000 -0.00084 -0.00085 -0.00031 D15 -2.02021 -0.00003 0.00000 0.00423 0.00422 -2.01599 D16 -1.16249 0.00108 0.00000 0.02367 0.02372 -1.13877 D17 -3.07115 -0.00064 0.00000 0.00121 0.00139 -3.06976 D18 0.55190 0.00219 0.00000 0.05969 0.05955 0.61145 D19 1.59217 0.00088 0.00000 0.02784 0.02785 1.62002 D20 -0.31650 -0.00084 0.00000 0.00538 0.00552 -0.31098 D21 -2.97663 0.00199 0.00000 0.06386 0.06368 -2.91295 D22 0.00038 -0.00003 0.00000 -0.00002 -0.00002 0.00035 D23 2.09465 -0.00016 0.00000 0.00238 0.00242 2.09707 D24 -2.16769 -0.00011 0.00000 -0.00063 -0.00055 -2.16824 D25 2.16946 0.00002 0.00000 0.00063 0.00053 2.16999 D26 -2.01945 -0.00011 0.00000 0.00303 0.00297 -2.01648 D27 0.00139 -0.00006 0.00000 0.00002 0.00001 0.00139 D28 -2.09465 0.00019 0.00000 -0.00190 -0.00192 -2.09657 D29 -0.00037 0.00006 0.00000 0.00051 0.00052 0.00015 D30 2.02047 0.00011 0.00000 -0.00251 -0.00245 2.01802 D31 1.16375 -0.00115 0.00000 -0.02409 -0.02415 1.13960 D32 -1.59227 -0.00085 0.00000 -0.02613 -0.02615 -1.61842 D33 -0.55355 -0.00210 0.00000 -0.05909 -0.05897 -0.61251 D34 2.97362 -0.00180 0.00000 -0.06112 -0.06097 2.91265 D35 3.07503 0.00042 0.00000 -0.00333 -0.00349 3.07154 D36 0.31901 0.00071 0.00000 -0.00536 -0.00549 0.31352 D37 -1.16159 0.00121 0.00000 0.02340 0.02346 -1.13813 D38 0.54996 0.00174 0.00000 0.04833 0.04824 0.59820 D39 -3.07716 0.00012 0.00000 -0.00116 -0.00104 -3.07820 D40 1.59464 0.00087 0.00000 0.02511 0.02514 1.61978 D41 -2.97699 0.00140 0.00000 0.05004 0.04992 -2.92707 D42 -0.32093 -0.00022 0.00000 0.00054 0.00064 -0.32029 Item Value Threshold Converged? Maximum Force 0.004092 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.058405 0.001800 NO RMS Displacement 0.015438 0.001200 NO Predicted change in Energy=-5.460625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621574 0.583954 -2.649604 2 6 0 0.322192 1.068936 -1.764340 3 6 0 0.776183 0.292483 -0.711948 4 6 0 -0.944467 0.047247 0.497794 5 6 0 -1.921312 0.749227 -0.188008 6 6 0 -2.350064 0.337797 -1.435774 7 1 0 -1.005812 1.220669 -3.424249 8 1 0 0.428484 2.137605 -1.680442 9 1 0 -2.076963 1.780992 0.079866 10 1 0 -2.388669 -0.714594 -1.645573 11 1 0 -3.065991 0.927986 -1.976467 12 1 0 -0.607225 -0.460996 -2.896193 13 1 0 1.459695 0.710278 0.003059 14 1 0 0.876774 -0.766249 -0.860645 15 1 0 -0.917509 -1.021951 0.401066 16 1 0 -0.580598 0.420804 1.436491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381881 0.000000 3 C 2.406905 1.384383 0.000000 4 C 3.209117 2.786670 2.117606 0.000000 5 C 2.788564 2.760498 2.785607 1.384676 0.000000 6 C 2.126419 2.789888 3.209268 2.408071 1.382035 7 H 1.073834 2.131177 3.375443 4.094277 3.396123 8 H 2.110860 1.077214 2.112664 3.316520 3.110706 9 H 3.316785 3.108708 3.314072 2.112601 1.077276 10 H 2.411832 3.247130 3.449949 2.694465 2.117944 11 H 2.558641 3.397742 4.094530 3.376171 2.130922 12 H 1.073747 2.117924 2.693042 3.448361 3.244338 13 H 3.374056 2.132193 1.073767 2.542512 3.386625 14 H 2.696009 2.119464 1.073845 2.413307 3.252444 15 H 3.460216 3.255404 2.415602 1.073902 2.119363 16 H 4.089556 3.388278 2.544231 1.073824 2.131754 6 7 8 9 10 6 C 0.000000 7 H 2.557442 0.000000 8 H 3.319564 2.436974 0.000000 9 H 2.110583 3.706771 3.082714 0.000000 10 H 1.073794 2.970055 4.009066 3.049959 0.000000 11 H 1.073882 2.534970 3.709739 2.436042 1.807298 12 H 2.410059 1.807128 3.050159 4.005442 2.191326 13 H 4.089406 4.252724 2.436151 3.695981 4.422460 14 H 3.458638 3.750205 3.050475 4.012176 3.358854 15 H 2.697241 4.435107 4.015865 3.050244 2.539195 16 H 3.374582 4.944430 3.698773 2.435088 3.749315 11 12 13 14 15 11 H 0.000000 12 H 2.969966 0.000000 13 H 4.944466 3.748293 0.000000 14 H 4.434059 2.537496 1.807184 0.000000 15 H 3.751119 3.358998 2.968186 2.208337 0.000000 16 H 4.252375 4.421587 2.510242 2.968141 1.807527 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 1.062759 1.203568 -0.180878 2 6 0 1.380799 0.000950 0.420915 3 6 0 1.059069 -1.203334 -0.181336 4 6 0 -1.058537 -1.204447 -0.180905 5 6 0 -1.379699 0.000321 0.421355 6 6 0 -1.063659 1.203619 -0.180488 7 1 0 1.266442 2.127023 0.327908 8 1 0 1.543214 0.000644 1.485815 9 1 0 -1.539499 0.000050 1.486712 10 1 0 -1.097301 1.267748 -1.251837 11 1 0 -1.268528 2.126347 0.329243 12 1 0 1.094025 1.267364 -1.252272 13 1 0 1.254958 -2.125683 0.332353 14 1 0 1.102959 -1.270117 -1.252203 15 1 0 -1.105378 -1.271434 -1.251692 16 1 0 -1.255284 -2.126005 0.333991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404853 3.8035247 2.4053317 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 229.3726781463 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 0.000043 -0.000507 Ang= 0.06 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) = -231.602653388 A.U. after 12 cycles NFock= 12 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 0.002596951 0.001816116 -0.000664895 2 6 0.000433804 -0.001923879 -0.001275339 3 6 -0.000584478 0.001636799 0.000364183 4 6 -0.000331926 0.001940759 -0.000365857 5 6 -0.000897636 -0.002143590 -0.000273649 6 6 -0.001731526 0.001214108 0.002793441 7 1 0.000084937 0.000372097 0.000117768 8 1 0.000075158 -0.000845996 -0.000213658 9 1 -0.000090094 -0.000897298 -0.000086173 10 1 0.000028708 -0.000420470 -0.000189352 11 1 0.000100694 0.000348897 0.000100208 12 1 -0.000018764 -0.000450607 -0.000124868 13 1 0.000642448 0.000281862 -0.000512242 14 1 -0.000068064 -0.000520237 0.000081700 15 1 0.000343371 -0.000450779 -0.000125243 16 1 -0.000583584 0.000042216 0.000373977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793441 RMS 0.000969243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814464 RMS 0.000610354 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 --- -0.21879 0.00603 0.01426 0.01694 0.02073 Eigenvalues --- 0.02476 0.04189 0.04875 0.05338 0.06073 Eigenvalues --- 0.06248 0.06479 0.06663 0.06734 0.07129 Eigenvalues --- 0.07917 0.08168 0.08269 0.08284 0.08654 Eigenvalues --- 0.09838 0.10028 0.14877 0.14904 0.15913 Eigenvalues --- 0.16343 0.19194 0.31287 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.38594 0.39294 0.40593 Eigenvalues --- 0.41519 0.488421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59756 -0.55791 0.18417 0.18113 -0.17763 R10 D17 D20 D35 D36 1 -0.17590 0.13464 0.13225 -0.12582 -0.12449 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06482 0.18417 -0.00190 -0.21879 2 R2 -0.57913 -0.55791 0.00000 0.00603 3 R3 0.00416 -0.00107 0.00001 0.01426 4 R4 0.00345 -0.00080 -0.00040 0.01694 5 R5 -0.06492 -0.17763 0.00001 0.02073 6 R6 0.00000 0.01958 0.00036 0.02476 7 R7 0.57812 0.59756 0.00001 0.04189 8 R8 -0.00418 -0.00289 -0.00020 0.04875 9 R9 -0.00348 0.00073 -0.00001 0.05338 10 R10 -0.06445 -0.17590 0.00036 0.06073 11 R11 -0.00348 0.00089 0.00002 0.06248 12 R12 -0.00418 -0.00246 0.00005 0.06479 13 R13 0.06436 0.18113 0.00004 0.06663 14 R14 0.00000 0.01960 -0.00004 0.06734 15 R15 0.00345 -0.00133 0.00015 0.07129 16 R16 0.00416 -0.00151 -0.00001 0.07917 17 A1 0.10770 0.10286 0.00009 0.08168 18 A2 -0.05341 -0.03425 -0.00011 0.08269 19 A3 -0.02791 -0.02507 -0.00019 0.08284 20 A4 0.05381 -0.00153 0.00003 0.08654 21 A5 0.01775 0.02322 -0.00034 0.09838 22 A6 -0.01140 -0.00558 -0.00013 0.10028 23 A7 -0.00001 -0.03646 -0.00002 0.14877 24 A8 -0.01001 0.02108 0.00000 0.14904 25 A9 0.00990 0.01285 -0.00008 0.15913 26 A10 -0.10709 -0.09716 -0.00102 0.16343 27 A11 0.05314 0.03913 -0.00001 0.19194 28 A12 0.02913 0.03249 0.00225 0.31287 29 A13 -0.05434 -0.03797 0.00085 0.36027 30 A14 -0.01836 -0.01173 0.00004 0.36030 31 A15 0.01183 0.00569 0.00001 0.36030 32 A16 -0.10807 -0.09131 0.00055 0.36033 33 A17 -0.00118 -0.00454 0.00000 0.36056 34 A18 -0.03661 -0.03346 0.00002 0.36058 35 A19 0.01498 0.02548 -0.00001 0.36058 36 A20 0.03845 0.03192 -0.00004 0.36064 37 A21 0.02464 0.01155 0.00001 0.36369 38 A22 -0.00003 -0.03694 -0.00156 0.38594 39 A23 0.01015 0.01491 0.00020 0.39294 40 A24 -0.01024 0.01993 0.00037 0.40593 41 A25 0.10869 0.09776 0.00001 0.41519 42 A26 0.00069 0.02008 -0.00433 0.48842 43 A27 0.03618 -0.00079 0.000001000.00000 44 A28 -0.01390 -0.02221 0.000001000.00000 45 A29 -0.03876 -0.03275 0.000001000.00000 46 A30 -0.02418 -0.00628 0.000001000.00000 47 D1 0.05471 0.06418 0.000001000.00000 48 D2 0.05295 0.06832 0.000001000.00000 49 D3 0.17267 0.11878 0.000001000.00000 50 D4 0.17091 0.12292 0.000001000.00000 51 D5 -0.02101 -0.01609 0.000001000.00000 52 D6 -0.02277 -0.01195 0.000001000.00000 53 D7 -0.00008 0.00104 0.000001000.00000 54 D8 -0.00446 0.00159 0.000001000.00000 55 D9 0.01560 0.00351 0.000001000.00000 56 D10 -0.00662 -0.00145 0.000001000.00000 57 D11 -0.01100 -0.00090 0.000001000.00000 58 D12 0.00906 0.00102 0.000001000.00000 59 D13 -0.00566 -0.00082 0.000001000.00000 60 D14 -0.01004 -0.00027 0.000001000.00000 61 D15 0.01002 0.00165 0.000001000.00000 62 D16 0.05596 0.03763 0.000001000.00000 63 D17 0.17371 0.13464 0.000001000.00000 64 D18 -0.01984 -0.02322 0.000001000.00000 65 D19 0.05351 0.03524 0.000001000.00000 66 D20 0.17125 0.13225 0.000001000.00000 67 D21 -0.02230 -0.02561 0.000001000.00000 68 D22 -0.00008 0.00041 0.000001000.00000 69 D23 -0.00515 0.00847 0.000001000.00000 70 D24 0.01483 0.01468 0.000001000.00000 71 D25 -0.00577 -0.01003 0.000001000.00000 72 D26 -0.01083 -0.00196 0.000001000.00000 73 D27 0.00915 0.00425 0.000001000.00000 74 D28 -0.00504 -0.01190 0.000001000.00000 75 D29 -0.01010 -0.00384 0.000001000.00000 76 D30 0.00988 0.00237 0.000001000.00000 77 D31 -0.05623 -0.03530 0.000001000.00000 78 D32 -0.05373 -0.03397 0.000001000.00000 79 D33 0.00454 0.01586 0.000001000.00000 80 D34 0.00704 0.01720 0.000001000.00000 81 D35 -0.15933 -0.12582 0.000001000.00000 82 D36 -0.15682 -0.12449 0.000001000.00000 83 D37 -0.05492 -0.06274 0.000001000.00000 84 D38 0.00577 0.01172 0.000001000.00000 85 D39 -0.15843 -0.11528 0.000001000.00000 86 D40 -0.05311 -0.06514 0.000001000.00000 87 D41 0.00759 0.00932 0.000001000.00000 88 D42 -0.15662 -0.11769 0.000001000.00000 RFO step: Lambda0=1.645988441D-05 Lambda=-9.07194549D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437909 RMS(Int)= 0.00001661 Iteration 2 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61138 -0.00142 0.00000 0.00015 0.00015 2.61152 R2 4.01835 0.00281 0.00000 -0.00780 -0.00780 4.01054 R3 2.02925 0.00011 0.00000 0.00039 0.00039 2.02965 R4 2.02909 0.00047 0.00000 0.00148 0.00148 2.03057 R5 2.61610 -0.00067 0.00000 -0.00242 -0.00242 2.61368 R6 2.03564 -0.00085 0.00000 -0.00101 -0.00101 2.03463 R7 4.00170 0.00107 0.00000 0.00458 0.00459 4.00628 R8 2.02913 0.00018 0.00000 0.00056 0.00056 2.02968 R9 2.02927 0.00050 0.00000 0.00156 0.00156 2.03083 R10 2.61666 -0.00091 0.00000 -0.00286 -0.00286 2.61380 R11 2.02938 0.00047 0.00000 0.00149 0.00149 2.03087 R12 2.02923 0.00014 0.00000 0.00048 0.00048 2.02971 R13 2.61167 -0.00157 0.00000 -0.00015 -0.00015 2.61152 R14 2.03576 -0.00087 0.00000 -0.00105 -0.00105 2.03470 R15 2.02918 0.00045 0.00000 0.00142 0.00142 2.03060 R16 2.02934 0.00007 0.00000 0.00031 0.00031 2.02965 A1 1.80297 -0.00010 0.00000 0.00469 0.00468 1.80765 A2 2.09256 -0.00024 0.00000 -0.00365 -0.00367 2.08890 A3 2.07093 0.00013 0.00000 0.00014 0.00013 2.07106 A4 1.76152 0.00057 0.00000 0.00313 0.00315 1.76467 A5 1.60010 -0.00046 0.00000 -0.00023 -0.00023 1.59987 A6 2.00000 0.00012 0.00000 -0.00036 -0.00037 1.99963 A7 2.11078 0.00134 0.00000 0.00183 0.00182 2.11259 A8 2.05495 -0.00065 0.00000 -0.00163 -0.00163 2.05332 A9 2.05426 -0.00076 0.00000 -0.00228 -0.00229 2.05198 A10 1.80572 0.00018 0.00000 0.00244 0.00242 1.80814 A11 2.09061 -0.00045 0.00000 -0.00334 -0.00335 2.08726 A12 2.06966 0.00014 0.00000 0.00163 0.00164 2.07129 A13 1.75370 0.00085 0.00000 0.00390 0.00391 1.75761 A14 1.61185 -0.00058 0.00000 -0.00262 -0.00261 1.60923 A15 2.00005 0.00008 0.00000 -0.00019 -0.00019 1.99986 A16 1.80449 0.00032 0.00000 0.00301 0.00299 1.80748 A17 1.61426 -0.00074 0.00000 -0.00338 -0.00337 1.61089 A18 1.75562 0.00071 0.00000 0.00304 0.00305 1.75866 A19 2.06899 0.00022 0.00000 0.00189 0.00189 2.07088 A20 2.08937 -0.00043 0.00000 -0.00300 -0.00300 2.08637 A21 2.00048 0.00005 0.00000 -0.00030 -0.00030 2.00018 A22 2.11192 0.00128 0.00000 0.00139 0.00138 2.11329 A23 2.05366 -0.00075 0.00000 -0.00206 -0.00206 2.05160 A24 2.05420 -0.00061 0.00000 -0.00134 -0.00134 2.05287 A25 1.80157 0.00004 0.00000 0.00515 0.00513 1.80671 A26 1.60195 -0.00057 0.00000 -0.00089 -0.00089 1.60106 A27 1.76286 0.00045 0.00000 0.00244 0.00246 1.76531 A28 2.07067 0.00017 0.00000 0.00036 0.00035 2.07103 A29 2.09185 -0.00025 0.00000 -0.00339 -0.00340 2.08844 A30 2.00016 0.00012 0.00000 -0.00043 -0.00043 1.99972 D1 1.13733 -0.00099 0.00000 -0.00811 -0.00811 1.12921 D2 -1.62131 -0.00060 0.00000 -0.00154 -0.00154 -1.62285 D3 3.07706 -0.00047 0.00000 -0.00262 -0.00263 3.07443 D4 0.31842 -0.00008 0.00000 0.00395 0.00394 0.32236 D5 -0.59772 -0.00043 0.00000 -0.01067 -0.01067 -0.60839 D6 2.92682 -0.00003 0.00000 -0.00410 -0.00409 2.92273 D7 -0.00028 0.00002 0.00000 0.00022 0.00022 -0.00005 D8 -2.09459 0.00000 0.00000 -0.00078 -0.00077 -2.09537 D9 2.17291 -0.00005 0.00000 -0.00044 -0.00044 2.17248 D10 -2.17425 0.00009 0.00000 0.00107 0.00106 -2.17319 D11 2.01462 0.00007 0.00000 0.00007 0.00006 2.01468 D12 -0.00106 0.00002 0.00000 0.00040 0.00040 -0.00066 D13 2.09401 0.00000 0.00000 0.00110 0.00110 2.09511 D14 -0.00031 -0.00002 0.00000 0.00010 0.00010 -0.00021 D15 -2.01599 -0.00007 0.00000 0.00044 0.00044 -2.01555 D16 -1.13877 0.00084 0.00000 0.00921 0.00920 -1.12956 D17 -3.06976 -0.00013 0.00000 0.00422 0.00423 -3.06553 D18 0.61145 0.00031 0.00000 0.00810 0.00810 0.61955 D19 1.62002 0.00048 0.00000 0.00278 0.00277 1.62280 D20 -0.31098 -0.00050 0.00000 -0.00221 -0.00220 -0.31318 D21 -2.91295 -0.00006 0.00000 0.00167 0.00167 -2.91128 D22 0.00035 -0.00002 0.00000 -0.00012 -0.00012 0.00024 D23 2.09707 0.00004 0.00000 0.00141 0.00141 2.09848 D24 -2.16824 0.00003 0.00000 0.00075 0.00074 -2.16750 D25 2.16999 -0.00009 0.00000 -0.00123 -0.00122 2.16877 D26 -2.01648 -0.00003 0.00000 0.00030 0.00030 -2.01618 D27 0.00139 -0.00004 0.00000 -0.00036 -0.00036 0.00103 D28 -2.09657 -0.00003 0.00000 -0.00149 -0.00149 -2.09806 D29 0.00015 0.00003 0.00000 0.00003 0.00003 0.00018 D30 2.01802 0.00002 0.00000 -0.00063 -0.00063 2.01739 D31 1.13960 -0.00087 0.00000 -0.00937 -0.00937 1.13023 D32 -1.61842 -0.00050 0.00000 -0.00325 -0.00324 -1.62166 D33 -0.61251 -0.00026 0.00000 -0.00780 -0.00780 -0.62031 D34 2.91265 0.00011 0.00000 -0.00168 -0.00167 2.91098 D35 3.07154 0.00004 0.00000 -0.00490 -0.00491 3.06664 D36 0.31352 0.00041 0.00000 0.00123 0.00122 0.31475 D37 -1.13813 0.00100 0.00000 0.00819 0.00820 -1.12993 D38 0.59820 0.00041 0.00000 0.01031 0.01031 0.60852 D39 -3.07820 0.00053 0.00000 0.00312 0.00313 -3.07507 D40 1.61978 0.00060 0.00000 0.00191 0.00191 1.62169 D41 -2.92707 0.00000 0.00000 0.00403 0.00403 -2.92305 D42 -0.32029 0.00013 0.00000 -0.00316 -0.00315 -0.32345 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.012640 0.001800 NO RMS Displacement 0.004382 0.001200 NO Predicted change in Energy=-3.720451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623482 0.584120 -2.648508 2 6 0 0.325923 1.065705 -1.767308 3 6 0 0.777041 0.293079 -0.712550 4 6 0 -0.945799 0.047893 0.498337 5 6 0 -1.924969 0.745285 -0.185770 6 6 0 -2.348456 0.338560 -1.436784 7 1 0 -1.003813 1.224117 -3.422665 8 1 0 0.435173 2.133676 -1.685170 9 1 0 -2.083447 1.775442 0.084387 10 1 0 -2.388686 -0.713777 -1.650359 11 1 0 -3.065465 0.931077 -1.973807 12 1 0 -0.611762 -0.460905 -2.898315 13 1 0 1.462425 0.714856 -0.001240 14 1 0 0.877861 -0.767177 -0.856096 15 1 0 -0.913432 -1.022084 0.403148 16 1 0 -0.585969 0.424323 1.437733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381958 0.000000 3 C 2.407094 1.383102 0.000000 4 C 3.208436 2.790406 2.120033 0.000000 5 C 2.790147 2.769557 2.789775 1.383161 0.000000 6 C 2.122288 2.791108 3.208631 2.407619 1.381956 7 H 1.074043 2.129202 3.373869 4.094036 3.399309 8 H 2.109477 1.076682 2.109658 3.320433 3.121874 9 H 3.319558 3.120508 3.318871 2.109509 1.076719 10 H 2.407651 3.247975 3.451822 2.697955 2.118706 11 H 2.557124 3.400335 4.094223 3.374092 2.128926 12 H 1.074531 2.118718 2.697190 3.450753 3.246122 13 H 3.372851 2.129255 1.074062 2.548325 3.392553 14 H 2.700514 2.120000 1.074669 2.413413 3.254648 15 H 3.460717 3.256646 2.414981 1.074690 2.119817 16 H 4.089536 3.393406 2.549262 1.074077 2.128779 6 7 8 9 10 6 C 0.000000 7 H 2.556560 0.000000 8 H 3.321554 2.432461 0.000000 9 H 2.109223 3.710659 3.098889 0.000000 10 H 1.074545 2.968902 4.010409 3.049382 0.000000 11 H 1.074045 2.536823 3.712683 2.431764 1.807815 12 H 2.406516 1.807746 3.049531 4.007944 2.186046 13 H 4.089645 4.248273 2.429798 3.702079 4.426245 14 H 3.459621 3.754095 3.049309 4.014819 3.362148 15 H 2.701110 4.437390 4.017291 3.049049 2.547218 16 H 3.372916 4.943453 3.703665 2.428890 3.752515 11 12 13 14 15 11 H 0.000000 12 H 2.968667 0.000000 13 H 4.943638 3.752027 0.000000 14 H 4.436571 2.546260 1.808014 0.000000 15 H 3.754464 3.362377 2.970721 2.204405 0.000000 16 H 4.247741 4.425562 2.520114 2.970542 1.808229 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 1.060558 1.203937 -0.179607 2 6 0 1.385162 0.000860 0.417927 3 6 0 1.060446 -1.203157 -0.180298 4 6 0 -1.059587 -1.204184 -0.179932 5 6 0 -1.384395 -0.000099 0.418242 6 6 0 -1.061730 1.203434 -0.179418 7 1 0 1.267314 2.125083 0.332554 8 1 0 1.550726 0.000048 1.481803 9 1 0 -1.548162 -0.000913 1.482434 10 1 0 -1.094361 1.271685 -1.251297 11 1 0 -1.269509 2.124028 0.333325 12 1 0 1.091685 1.271983 -1.251530 13 1 0 1.260461 -2.123183 0.336572 14 1 0 1.101593 -1.274257 -1.251823 15 1 0 -1.102811 -1.275518 -1.251381 16 1 0 -1.259652 -2.123699 0.337859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5446427 3.7972892 2.4017474 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 229.3386639906 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000057 -0.000061 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) = -231.602703211 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.001561702 0.000868413 -0.001429697 2 6 -0.000408821 -0.001359422 0.000008366 3 6 0.000868931 0.000788825 0.000163156 4 6 -0.000551432 0.000711278 0.000948378 5 6 0.000391217 -0.001192827 -0.000531472 6 6 -0.001971506 0.000381619 0.001209787 7 1 -0.000057236 0.000119414 0.000081769 8 1 0.000189000 -0.000358768 -0.000312418 9 1 -0.000302721 -0.000443745 0.000036038 10 1 -0.000054139 0.000113534 0.000029219 11 1 0.000105070 0.000135917 -0.000061662 12 1 0.000071254 0.000127733 -0.000046082 13 1 0.000368711 -0.000021069 -0.000297311 14 1 -0.000299924 0.000102335 0.000206252 15 1 0.000374334 0.000192088 -0.000210552 16 1 -0.000284440 -0.000165326 0.000206228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971506 RMS 0.000630964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001861235 RMS 0.000393372 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 --- -0.20905 0.00602 0.01292 0.01423 0.02078 Eigenvalues --- 0.03098 0.04190 0.05067 0.05341 0.06102 Eigenvalues --- 0.06249 0.06482 0.06679 0.06802 0.07124 Eigenvalues --- 0.07911 0.08178 0.08283 0.08290 0.08672 Eigenvalues --- 0.09773 0.10091 0.14850 0.14878 0.15969 Eigenvalues --- 0.16273 0.19239 0.28811 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36058 0.36058 0.36060 Eigenvalues --- 0.36170 0.36369 0.37865 0.39314 0.40536 Eigenvalues --- 0.41537 0.470611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61916 -0.52205 0.18317 0.18035 -0.17694 R10 D20 D36 D3 D39 1 -0.17487 0.14096 -0.13022 0.12909 -0.12691 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06484 0.18317 -0.00100 -0.20905 2 R2 -0.57871 -0.52205 0.00001 0.00602 3 R3 0.00417 -0.00198 0.00079 0.01292 4 R4 0.00347 -0.00396 -0.00011 0.01423 5 R5 -0.06479 -0.17694 0.00000 0.02078 6 R6 0.00000 0.01983 0.00046 0.03098 7 R7 0.57905 0.61916 0.00000 0.04190 8 R8 -0.00417 -0.00406 -0.00024 0.05067 9 R9 -0.00346 -0.00270 -0.00003 0.05341 10 R10 -0.06432 -0.17487 -0.00015 0.06102 11 R11 -0.00346 -0.00245 0.00001 0.06249 12 R12 -0.00417 -0.00353 0.00004 0.06482 13 R13 0.06437 0.18035 0.00004 0.06679 14 R14 0.00000 0.01988 -0.00012 0.06802 15 R15 0.00347 -0.00441 0.00002 0.07124 16 R16 0.00417 -0.00228 -0.00003 0.07911 17 A1 0.10736 0.08641 -0.00016 0.08178 18 A2 -0.05415 -0.02328 -0.00017 0.08283 19 A3 -0.02847 -0.02510 -0.00014 0.08290 20 A4 0.05437 -0.01091 0.00005 0.08672 21 A5 0.01804 0.02025 -0.00032 0.09773 22 A6 -0.01173 -0.00254 0.00011 0.10091 23 A7 0.00009 -0.03233 0.00000 0.14850 24 A8 -0.00978 0.02208 0.00000 0.14878 25 A9 0.00974 0.01544 0.00006 0.15969 26 A10 -0.10769 -0.11063 0.00031 0.16273 27 A11 0.05365 0.05102 0.00000 0.19239 28 A12 0.02919 0.03044 0.00276 0.28811 29 A13 -0.05462 -0.04868 0.00001 0.36030 30 A14 -0.01762 -0.01102 0.00000 0.36030 31 A15 0.01200 0.00860 0.00002 0.36031 32 A16 -0.10864 -0.10557 0.00004 0.36054 33 A17 -0.00047 -0.00225 0.00001 0.36058 34 A18 -0.03688 -0.04186 0.00000 0.36058 35 A19 0.01500 0.02293 0.00002 0.36060 36 A20 0.03890 0.04243 -0.00026 0.36170 37 A21 0.02466 0.01470 -0.00001 0.36369 38 A22 0.00007 -0.03193 -0.00133 0.37865 39 A23 0.01000 0.01700 -0.00004 0.39314 40 A24 -0.01002 0.02022 0.00061 0.40536 41 A25 0.10832 0.08065 0.00000 0.41537 42 A26 0.00084 0.01846 -0.00123 0.47061 43 A27 0.03658 -0.00833 0.000001000.00000 44 A28 -0.01424 -0.02254 0.000001000.00000 45 A29 -0.03929 -0.02283 0.000001000.00000 46 A30 -0.02440 -0.00294 0.000001000.00000 47 D1 0.05537 0.09285 0.000001000.00000 48 D2 0.05314 0.07419 0.000001000.00000 49 D3 0.17301 0.12909 0.000001000.00000 50 D4 0.17077 0.11043 0.000001000.00000 51 D5 -0.02035 0.02583 0.000001000.00000 52 D6 -0.02259 0.00716 0.000001000.00000 53 D7 -0.00007 0.00047 0.000001000.00000 54 D8 -0.00431 0.00449 0.000001000.00000 55 D9 0.01590 0.00428 0.000001000.00000 56 D10 -0.00688 -0.00405 0.000001000.00000 57 D11 -0.01112 -0.00003 0.000001000.00000 58 D12 0.00909 -0.00025 0.000001000.00000 59 D13 -0.00584 -0.00476 0.000001000.00000 60 D14 -0.01008 -0.00073 0.000001000.00000 61 D15 0.01013 -0.00095 0.000001000.00000 62 D16 0.05477 0.00709 0.000001000.00000 63 D17 0.17263 0.12087 0.000001000.00000 64 D18 -0.02070 -0.06186 0.000001000.00000 65 D19 0.05282 0.02717 0.000001000.00000 66 D20 0.17068 0.14096 0.000001000.00000 67 D21 -0.02265 -0.04178 0.000001000.00000 68 D22 -0.00008 0.00060 0.000001000.00000 69 D23 -0.00485 0.00416 0.000001000.00000 70 D24 0.01537 0.01306 0.000001000.00000 71 D25 -0.00635 -0.00722 0.000001000.00000 72 D26 -0.01112 -0.00366 0.000001000.00000 73 D27 0.00910 0.00524 0.000001000.00000 74 D28 -0.00530 -0.00737 0.000001000.00000 75 D29 -0.01007 -0.00382 0.000001000.00000 76 D30 0.01015 0.00509 0.000001000.00000 77 D31 -0.05502 -0.00453 0.000001000.00000 78 D32 -0.05302 -0.02451 0.000001000.00000 79 D33 0.00547 0.05352 0.000001000.00000 80 D34 0.00747 0.03354 0.000001000.00000 81 D35 -0.15836 -0.11024 0.000001000.00000 82 D36 -0.15636 -0.13022 0.000001000.00000 83 D37 -0.05558 -0.09134 0.000001000.00000 84 D38 0.00509 -0.02899 0.000001000.00000 85 D39 -0.15878 -0.12691 0.000001000.00000 86 D40 -0.05328 -0.07205 0.000001000.00000 87 D41 0.00738 -0.00970 0.000001000.00000 88 D42 -0.15648 -0.10762 0.000001000.00000 RFO step: Lambda0=4.821921694D-06 Lambda=-9.61977736D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00915030 RMS(Int)= 0.00005760 Iteration 2 RMS(Cart)= 0.00005693 RMS(Int)= 0.00001958 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61152 -0.00018 0.00000 0.00340 0.00339 2.61492 R2 4.01054 0.00186 0.00000 -0.01199 -0.01200 3.99854 R3 2.02965 0.00003 0.00000 0.00045 0.00045 2.03010 R4 2.03057 -0.00011 0.00000 -0.00022 -0.00022 2.03035 R5 2.61368 0.00007 0.00000 -0.00032 -0.00032 2.61337 R6 2.03463 -0.00036 0.00000 -0.00030 -0.00030 2.03433 R7 4.00628 0.00096 0.00000 0.00697 0.00698 4.01326 R8 2.02968 0.00003 0.00000 0.00043 0.00043 2.03011 R9 2.03083 -0.00016 0.00000 -0.00051 -0.00051 2.03032 R10 2.61380 0.00003 0.00000 -0.00037 -0.00036 2.61343 R11 2.03087 -0.00016 0.00000 -0.00056 -0.00056 2.03031 R12 2.02971 0.00003 0.00000 0.00041 0.00041 2.03012 R13 2.61152 -0.00019 0.00000 0.00343 0.00343 2.61495 R14 2.03470 -0.00037 0.00000 -0.00038 -0.00038 2.03433 R15 2.03060 -0.00011 0.00000 -0.00026 -0.00026 2.03033 R16 2.02965 0.00004 0.00000 0.00046 0.00046 2.03011 A1 1.80765 -0.00026 0.00000 0.00425 0.00420 1.81184 A2 2.08890 -0.00001 0.00000 -0.00441 -0.00442 2.08447 A3 2.07106 0.00002 0.00000 -0.00013 -0.00017 2.07089 A4 1.76467 0.00033 0.00000 0.00413 0.00417 1.76885 A5 1.59987 -0.00013 0.00000 0.00535 0.00535 1.60523 A6 1.99963 0.00002 0.00000 -0.00249 -0.00252 1.99710 A7 2.11259 0.00138 0.00000 0.00977 0.00974 2.12234 A8 2.05332 -0.00068 0.00000 -0.00506 -0.00505 2.04827 A9 2.05198 -0.00065 0.00000 -0.00372 -0.00372 2.04826 A10 1.80814 -0.00009 0.00000 0.00102 0.00096 1.80910 A11 2.08726 -0.00011 0.00000 -0.00170 -0.00172 2.08555 A12 2.07129 0.00008 0.00000 0.00216 0.00216 2.07346 A13 1.75761 0.00054 0.00000 0.00853 0.00855 1.76616 A14 1.60923 -0.00040 0.00000 -0.00763 -0.00761 1.60163 A15 1.99986 0.00000 0.00000 -0.00161 -0.00159 1.99827 A16 1.80748 -0.00005 0.00000 0.00168 0.00163 1.80911 A17 1.61089 -0.00049 0.00000 -0.00966 -0.00964 1.60125 A18 1.75866 0.00047 0.00000 0.00685 0.00686 1.76553 A19 2.07088 0.00014 0.00000 0.00256 0.00256 2.07344 A20 2.08637 -0.00008 0.00000 -0.00029 -0.00030 2.08607 A21 2.00018 -0.00002 0.00000 -0.00195 -0.00193 1.99825 A22 2.11329 0.00134 0.00000 0.00882 0.00879 2.12208 A23 2.05160 -0.00063 0.00000 -0.00304 -0.00303 2.04857 A24 2.05287 -0.00066 0.00000 -0.00436 -0.00435 2.04852 A25 1.80671 -0.00019 0.00000 0.00523 0.00517 1.81188 A26 1.60106 -0.00020 0.00000 0.00397 0.00397 1.60504 A27 1.76531 0.00028 0.00000 0.00288 0.00292 1.76824 A28 2.07103 0.00005 0.00000 -0.00028 -0.00030 2.07072 A29 2.08844 0.00000 0.00000 -0.00342 -0.00344 2.08501 A30 1.99972 0.00002 0.00000 -0.00258 -0.00260 1.99712 D1 1.12921 -0.00047 0.00000 -0.01051 -0.01054 1.11867 D2 -1.62285 -0.00045 0.00000 -0.01239 -0.01240 -1.63526 D3 3.07443 -0.00025 0.00000 -0.00448 -0.00452 3.06991 D4 0.32236 -0.00023 0.00000 -0.00636 -0.00638 0.31599 D5 -0.60839 -0.00017 0.00000 -0.01936 -0.01936 -0.62775 D6 2.92273 -0.00015 0.00000 -0.02123 -0.02122 2.90151 D7 -0.00005 0.00001 0.00000 0.00060 0.00060 0.00055 D8 -2.09537 0.00005 0.00000 -0.00119 -0.00120 -2.09656 D9 2.17248 0.00005 0.00000 0.00016 0.00016 2.17264 D10 -2.17319 -0.00002 0.00000 0.00199 0.00198 -2.17121 D11 2.01468 0.00002 0.00000 0.00019 0.00019 2.01487 D12 -0.00066 0.00002 0.00000 0.00154 0.00155 0.00089 D13 2.09511 -0.00005 0.00000 0.00278 0.00278 2.09788 D14 -0.00021 -0.00001 0.00000 0.00099 0.00098 0.00078 D15 -2.01555 -0.00001 0.00000 0.00234 0.00234 -2.01320 D16 -1.12956 0.00039 0.00000 0.01190 0.01190 -1.11766 D17 -3.06553 -0.00017 0.00000 0.00138 0.00139 -3.06414 D18 0.61955 -0.00011 0.00000 0.00417 0.00416 0.62371 D19 1.62280 0.00036 0.00000 0.01348 0.01347 1.63627 D20 -0.31318 -0.00019 0.00000 0.00296 0.00297 -0.31021 D21 -2.91128 -0.00014 0.00000 0.00575 0.00574 -2.90554 D22 0.00024 -0.00001 0.00000 -0.00004 -0.00003 0.00020 D23 2.09848 -0.00003 0.00000 0.00003 0.00004 2.09851 D24 -2.16750 -0.00010 0.00000 -0.00326 -0.00327 -2.17078 D25 2.16877 0.00006 0.00000 0.00208 0.00210 2.17086 D26 -2.01618 0.00004 0.00000 0.00215 0.00217 -2.01401 D27 0.00103 -0.00003 0.00000 -0.00114 -0.00114 -0.00011 D28 -2.09806 0.00004 0.00000 -0.00017 -0.00018 -2.09824 D29 0.00018 0.00002 0.00000 -0.00011 -0.00011 0.00008 D30 2.01739 -0.00005 0.00000 -0.00340 -0.00342 2.01397 D31 1.13023 -0.00042 0.00000 -0.01270 -0.01270 1.11753 D32 -1.62166 -0.00038 0.00000 -0.01566 -0.01565 -1.63732 D33 -0.62031 0.00015 0.00000 -0.00308 -0.00308 -0.62339 D34 2.91098 0.00019 0.00000 -0.00605 -0.00603 2.90495 D35 3.06664 0.00010 0.00000 -0.00314 -0.00315 3.06349 D36 0.31475 0.00013 0.00000 -0.00611 -0.00611 0.30864 D37 -1.12993 0.00049 0.00000 0.01061 0.01064 -1.11929 D38 0.60852 0.00016 0.00000 0.01834 0.01835 0.62686 D39 -3.07507 0.00029 0.00000 0.00497 0.00501 -3.07006 D40 1.62169 0.00046 0.00000 0.01386 0.01388 1.63557 D41 -2.92305 0.00013 0.00000 0.02160 0.02158 -2.90146 D42 -0.32345 0.00025 0.00000 0.00823 0.00825 -0.31520 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.028717 0.001800 NO RMS Displacement 0.009150 0.001200 NO Predicted change in Energy=-4.596156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628355 0.584249 -2.649754 2 6 0 0.328889 1.058294 -1.770128 3 6 0 0.780661 0.293932 -0.709864 4 6 0 -0.945357 0.049238 0.503068 5 6 0 -1.927859 0.738162 -0.184446 6 6 0 -2.347948 0.339768 -1.441279 7 1 0 -1.002596 1.231100 -3.421512 8 1 0 0.447774 2.125695 -1.696516 9 1 0 -2.098644 1.764399 0.092263 10 1 0 -2.396700 -0.711242 -1.658876 11 1 0 -3.065546 0.937182 -1.972545 12 1 0 -0.617646 -0.458081 -2.910140 13 1 0 1.471115 0.721014 -0.006321 14 1 0 0.879036 -0.767756 -0.842049 15 1 0 -0.900442 -1.020047 0.408550 16 1 0 -0.593238 0.428284 1.444581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383755 0.000000 3 C 2.415116 1.382934 0.000000 4 C 3.213567 2.794516 2.123727 0.000000 5 C 2.791083 2.776650 2.794545 1.382968 0.000000 6 C 2.115936 2.791036 3.213295 2.414985 1.383771 7 H 1.074283 2.128329 3.378066 4.099073 3.402602 8 H 2.107789 1.076521 2.107049 3.330264 3.139305 9 H 3.327635 3.140064 3.331077 2.107275 1.076521 10 H 2.405656 3.251534 3.465058 2.712698 2.120031 11 H 2.554031 3.402621 4.098956 3.378210 2.128671 12 H 1.074415 2.120130 2.713301 3.466231 3.252240 13 H 3.378493 2.128251 1.074289 2.559316 3.403681 14 H 2.714396 2.120955 1.074399 2.409404 3.252521 15 H 3.464249 3.252291 2.409045 1.074394 2.120973 16 H 4.097455 3.403172 2.558765 1.074295 2.128606 6 7 8 9 10 6 C 0.000000 7 H 2.554558 0.000000 8 H 3.327273 2.424765 0.000000 9 H 2.107955 3.719185 3.132811 0.000000 10 H 1.074406 2.970371 4.017545 3.046986 0.000000 11 H 1.074288 2.538041 3.719163 2.425411 1.806390 12 H 2.405839 1.806384 3.046950 4.018357 2.189700 13 H 4.097523 4.247701 2.424276 3.720423 4.443230 14 H 3.463974 3.766908 3.047649 4.018871 3.376514 15 H 2.714081 4.443813 4.018045 3.047764 2.570681 16 H 3.378613 4.948833 3.719059 2.424915 3.765959 11 12 13 14 15 11 H 0.000000 12 H 2.969521 0.000000 13 H 4.949147 3.766344 0.000000 14 H 4.443485 2.571567 1.807051 0.000000 15 H 3.766701 3.377792 2.971144 2.189564 0.000000 16 H 4.248298 4.444078 2.540149 2.970989 1.807041 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 1.058391 1.207287 -0.177447 2 6 0 1.388298 -0.000432 0.411918 3 6 0 1.061394 -1.207826 -0.177862 4 6 0 -1.062333 -1.207157 -0.177607 5 6 0 -1.388351 0.000589 0.412022 6 6 0 -1.057544 1.207823 -0.177871 7 1 0 1.269891 2.123455 0.342157 8 1 0 1.565990 -0.000570 1.473674 9 1 0 -1.566821 0.000925 1.473646 10 1 0 -1.094090 1.284845 -1.248889 11 1 0 -1.268150 2.124673 0.340902 12 1 0 1.095610 1.285123 -1.248392 13 1 0 1.269713 -2.124246 0.342596 14 1 0 1.094362 -1.286444 -1.248873 15 1 0 -1.095202 -1.285836 -1.248612 16 1 0 -1.270437 -2.123624 0.342866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302363 3.7948045 2.3917970 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 229.1253071202 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000153 0.000351 Ang= -0.04 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) = -231.602738326 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000974951 -0.000083363 -0.000454013 2 6 0.000123643 -0.000413398 0.001291598 3 6 0.001506475 0.000920461 -0.002480312 4 6 -0.002871555 0.000311356 0.000594105 5 6 0.001171745 -0.000298821 0.000557148 6 6 -0.000661601 -0.000308957 0.000701164 7 1 0.000000318 0.000047887 0.000137599 8 1 -0.000035015 -0.000042870 0.000031498 9 1 0.000089496 -0.000027974 -0.000050071 10 1 0.000254851 -0.000103315 -0.000094193 11 1 0.000102172 0.000069656 0.000110561 12 1 -0.000155199 -0.000158234 0.000206738 13 1 -0.000138588 0.000041783 -0.000077690 14 1 -0.000465886 -0.000058936 0.000075108 15 1 0.000216126 0.000039556 -0.000407640 16 1 -0.000111933 0.000065170 -0.000141600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871555 RMS 0.000714796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001753885 RMS 0.000349300 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 --- -0.20956 0.00602 0.01411 0.01611 0.02071 Eigenvalues --- 0.03358 0.04167 0.04950 0.05337 0.06048 Eigenvalues --- 0.06255 0.06485 0.06680 0.06740 0.07117 Eigenvalues --- 0.07890 0.08051 0.08222 0.08303 0.08699 Eigenvalues --- 0.09687 0.10188 0.14887 0.14912 0.16006 Eigenvalues --- 0.16199 0.19321 0.27280 0.36029 0.36030 Eigenvalues --- 0.36031 0.36057 0.36058 0.36058 0.36062 Eigenvalues --- 0.36171 0.36369 0.37702 0.39319 0.40473 Eigenvalues --- 0.41577 0.464311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62469 -0.53049 0.18476 0.18188 -0.18035 R10 D20 D36 D3 D39 1 -0.17844 0.14449 -0.13576 0.12505 -0.12162 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06481 0.18476 0.00135 -0.20956 2 R2 -0.57843 -0.53049 0.00001 0.00602 3 R3 0.00419 -0.00148 0.00001 0.01411 4 R4 0.00349 -0.00373 -0.00007 0.01611 5 R5 -0.06461 -0.18035 0.00002 0.02071 6 R6 0.00000 0.01899 -0.00003 0.03358 7 R7 0.58043 0.62469 0.00002 0.04167 8 R8 -0.00415 -0.00376 -0.00074 0.04950 9 R9 -0.00345 -0.00312 -0.00002 0.05337 10 R10 -0.06413 -0.17844 -0.00007 0.06048 11 R11 -0.00345 -0.00295 0.00000 0.06255 12 R12 -0.00415 -0.00329 -0.00005 0.06485 13 R13 0.06433 0.18188 0.00007 0.06680 14 R14 0.00000 0.01891 -0.00007 0.06740 15 R15 0.00349 -0.00421 -0.00001 0.07117 16 R16 0.00419 -0.00180 0.00003 0.07890 17 A1 0.10690 0.09302 0.00011 0.08051 18 A2 -0.05511 -0.02891 -0.00010 0.08222 19 A3 -0.02960 -0.02829 0.00000 0.08303 20 A4 0.05539 -0.00184 -0.00009 0.08699 21 A5 0.01807 0.02792 0.00005 0.09687 22 A6 -0.01245 -0.00755 0.00041 0.10188 23 A7 0.00011 -0.02299 0.00011 0.14887 24 A8 -0.00943 0.01809 0.00001 0.14912 25 A9 0.00957 0.01167 0.00003 0.16006 26 A10 -0.10831 -0.10587 0.00135 0.16199 27 A11 0.05446 0.04668 0.00001 0.19321 28 A12 0.02876 0.02978 -0.00009 0.27280 29 A13 -0.05500 -0.03643 0.00004 0.36029 30 A14 -0.01648 -0.01042 0.00000 0.36030 31 A15 0.01201 0.00475 0.00012 0.36031 32 A16 -0.10921 -0.09995 -0.00012 0.36057 33 A17 0.00061 -0.00380 -0.00001 0.36058 34 A18 -0.03720 -0.03118 0.00001 0.36058 35 A19 0.01447 0.02291 -0.00015 0.36062 36 A20 0.03955 0.03885 0.00012 0.36171 37 A21 0.02443 0.01039 -0.00001 0.36369 38 A22 0.00016 -0.02338 0.00028 0.37702 39 A23 0.00981 0.01356 0.00001 0.39319 40 A24 -0.00972 0.01661 0.00091 0.40473 41 A25 0.10782 0.08823 0.00001 0.41577 42 A26 0.00073 0.02453 -0.00230 0.46431 43 A27 0.03734 -0.00087 0.000001000.00000 44 A28 -0.01504 -0.02523 0.000001000.00000 45 A29 -0.03998 -0.02757 0.000001000.00000 46 A30 -0.02486 -0.00800 0.000001000.00000 47 D1 0.05564 0.07585 0.000001000.00000 48 D2 0.05291 0.05337 0.000001000.00000 49 D3 0.17324 0.12505 0.000001000.00000 50 D4 0.17051 0.10257 0.000001000.00000 51 D5 -0.01961 -0.00327 0.000001000.00000 52 D6 -0.02235 -0.02575 0.000001000.00000 53 D7 -0.00007 0.00082 0.000001000.00000 54 D8 -0.00424 0.00364 0.000001000.00000 55 D9 0.01620 0.00615 0.000001000.00000 56 D10 -0.00710 -0.00463 0.000001000.00000 57 D11 -0.01127 -0.00181 0.000001000.00000 58 D12 0.00916 0.00070 0.000001000.00000 59 D13 -0.00599 -0.00327 0.000001000.00000 60 D14 -0.01016 -0.00045 0.000001000.00000 61 D15 0.01027 0.00206 0.000001000.00000 62 D16 0.05280 0.02332 0.000001000.00000 63 D17 0.17124 0.12066 0.000001000.00000 64 D18 -0.02196 -0.04242 0.000001000.00000 65 D19 0.05152 0.04716 0.000001000.00000 66 D20 0.16996 0.14449 0.000001000.00000 67 D21 -0.02324 -0.01859 0.000001000.00000 68 D22 -0.00010 0.00047 0.000001000.00000 69 D23 -0.00411 0.00559 0.000001000.00000 70 D24 0.01639 0.01140 0.000001000.00000 71 D25 -0.00745 -0.00652 0.000001000.00000 72 D26 -0.01146 -0.00140 0.000001000.00000 73 D27 0.00904 0.00442 0.000001000.00000 74 D28 -0.00600 -0.00873 0.000001000.00000 75 D29 -0.01002 -0.00362 0.000001000.00000 76 D30 0.01048 0.00220 0.000001000.00000 77 D31 -0.05301 -0.02163 0.000001000.00000 78 D32 -0.05167 -0.04528 0.000001000.00000 79 D33 0.00681 0.03501 0.000001000.00000 80 D34 0.00815 0.01135 0.000001000.00000 81 D35 -0.15717 -0.11210 0.000001000.00000 82 D36 -0.15583 -0.13576 0.000001000.00000 83 D37 -0.05584 -0.07389 0.000001000.00000 84 D38 0.00433 -0.00063 0.000001000.00000 85 D39 -0.15903 -0.12162 0.000001000.00000 86 D40 -0.05305 -0.05088 0.000001000.00000 87 D41 0.00711 0.02238 0.000001000.00000 88 D42 -0.15624 -0.09861 0.000001000.00000 RFO step: Lambda0=8.728121635D-06 Lambda=-3.90508034D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242967 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61492 -0.00030 0.00000 -0.00229 -0.00229 2.61263 R2 3.99854 0.00054 0.00000 0.01139 0.01139 4.00993 R3 2.03010 -0.00007 0.00000 -0.00022 -0.00022 2.02988 R4 2.03035 0.00010 0.00000 0.00029 0.00029 2.03064 R5 2.61337 -0.00171 0.00000 -0.00143 -0.00143 2.61194 R6 2.03433 -0.00004 0.00000 0.00017 0.00017 2.03450 R7 4.01326 0.00169 0.00000 0.00282 0.00282 4.01608 R8 2.03011 -0.00012 0.00000 -0.00033 -0.00033 2.02978 R9 2.03032 0.00001 0.00000 0.00006 0.00006 2.03038 R10 2.61343 -0.00175 0.00000 -0.00150 -0.00150 2.61194 R11 2.03031 0.00001 0.00000 0.00006 0.00006 2.03037 R12 2.03012 -0.00014 0.00000 -0.00037 -0.00037 2.02976 R13 2.61495 -0.00033 0.00000 -0.00230 -0.00230 2.61264 R14 2.03433 -0.00005 0.00000 0.00015 0.00015 2.03448 R15 2.03033 0.00011 0.00000 0.00032 0.00032 2.03065 R16 2.03011 -0.00008 0.00000 -0.00025 -0.00025 2.02986 A1 1.81184 0.00014 0.00000 -0.00107 -0.00107 1.81077 A2 2.08447 -0.00006 0.00000 -0.00031 -0.00031 2.08416 A3 2.07089 0.00003 0.00000 0.00161 0.00161 2.07251 A4 1.76885 -0.00009 0.00000 -0.00286 -0.00286 1.76598 A5 1.60523 -0.00019 0.00000 -0.00039 -0.00039 1.60484 A6 1.99710 0.00009 0.00000 0.00110 0.00110 1.99820 A7 2.12234 -0.00044 0.00000 -0.00315 -0.00315 2.11919 A8 2.04827 0.00024 0.00000 0.00148 0.00148 2.04975 A9 2.04826 0.00021 0.00000 0.00180 0.00180 2.05006 A10 1.80910 0.00004 0.00000 0.00055 0.00055 1.80965 A11 2.08555 -0.00001 0.00000 0.00011 0.00011 2.08566 A12 2.07346 0.00001 0.00000 -0.00020 -0.00020 2.07326 A13 1.76616 -0.00002 0.00000 -0.00072 -0.00072 1.76544 A14 1.60163 -0.00027 0.00000 -0.00206 -0.00205 1.59957 A15 1.99827 0.00012 0.00000 0.00123 0.00123 1.99949 A16 1.80911 0.00007 0.00000 0.00059 0.00058 1.80969 A17 1.60125 -0.00026 0.00000 -0.00199 -0.00198 1.59927 A18 1.76553 0.00001 0.00000 -0.00027 -0.00027 1.76525 A19 2.07344 0.00000 0.00000 -0.00040 -0.00040 2.07304 A20 2.08607 -0.00004 0.00000 0.00000 0.00000 2.08608 A21 1.99825 0.00014 0.00000 0.00124 0.00124 1.99949 A22 2.12208 -0.00044 0.00000 -0.00325 -0.00325 2.11883 A23 2.04857 0.00020 0.00000 0.00184 0.00184 2.05041 A24 2.04852 0.00024 0.00000 0.00163 0.00163 2.05014 A25 1.81188 0.00016 0.00000 -0.00101 -0.00102 1.81086 A26 1.60504 -0.00018 0.00000 -0.00013 -0.00013 1.60491 A27 1.76824 -0.00007 0.00000 -0.00246 -0.00246 1.76578 A28 2.07072 0.00003 0.00000 0.00130 0.00130 2.07202 A29 2.08501 -0.00008 0.00000 -0.00038 -0.00039 2.08462 A30 1.99712 0.00010 0.00000 0.00110 0.00110 1.99822 D1 1.11867 0.00006 0.00000 0.00177 0.00177 1.12044 D2 -1.63526 -0.00001 0.00000 0.00097 0.00096 -1.63429 D3 3.06991 0.00001 0.00000 -0.00271 -0.00271 3.06720 D4 0.31599 -0.00005 0.00000 -0.00352 -0.00352 0.31247 D5 -0.62775 0.00018 0.00000 0.00232 0.00232 -0.62543 D6 2.90151 0.00012 0.00000 0.00151 0.00151 2.90302 D7 0.00055 0.00000 0.00000 0.00028 0.00028 0.00083 D8 -2.09656 -0.00001 0.00000 -0.00085 -0.00085 -2.09741 D9 2.17264 -0.00006 0.00000 -0.00163 -0.00162 2.17102 D10 -2.17121 0.00004 0.00000 0.00231 0.00231 -2.16890 D11 2.01487 0.00004 0.00000 0.00118 0.00118 2.01605 D12 0.00089 -0.00001 0.00000 0.00041 0.00041 0.00129 D13 2.09788 0.00000 0.00000 0.00166 0.00166 2.09954 D14 0.00078 0.00000 0.00000 0.00052 0.00052 0.00130 D15 -2.01320 -0.00005 0.00000 -0.00025 -0.00025 -2.01346 D16 -1.11766 -0.00001 0.00000 -0.00280 -0.00280 -1.12046 D17 -3.06414 -0.00001 0.00000 -0.00235 -0.00234 -3.06649 D18 0.62371 -0.00030 0.00000 -0.00499 -0.00499 0.61872 D19 1.63627 0.00007 0.00000 -0.00206 -0.00207 1.63420 D20 -0.31021 0.00006 0.00000 -0.00161 -0.00161 -0.31182 D21 -2.90554 -0.00023 0.00000 -0.00425 -0.00425 -2.90979 D22 0.00020 0.00000 0.00000 0.00016 0.00016 0.00036 D23 2.09851 -0.00006 0.00000 -0.00075 -0.00075 2.09777 D24 -2.17078 0.00001 0.00000 0.00003 0.00003 -2.17074 D25 2.17086 0.00000 0.00000 0.00019 0.00019 2.17106 D26 -2.01401 -0.00006 0.00000 -0.00071 -0.00071 -2.01472 D27 -0.00011 0.00001 0.00000 0.00007 0.00007 -0.00005 D28 -2.09824 0.00006 0.00000 0.00088 0.00088 -2.09736 D29 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D30 2.01397 0.00008 0.00000 0.00076 0.00076 2.01473 D31 1.11753 0.00001 0.00000 0.00265 0.00265 1.12018 D32 -1.63732 -0.00006 0.00000 0.00162 0.00162 -1.63569 D33 -0.62339 0.00028 0.00000 0.00480 0.00480 -0.61859 D34 2.90495 0.00022 0.00000 0.00377 0.00377 2.90872 D35 3.06349 0.00005 0.00000 0.00272 0.00272 3.06621 D36 0.30864 -0.00001 0.00000 0.00170 0.00170 0.31033 D37 -1.11929 -0.00005 0.00000 -0.00208 -0.00207 -1.12137 D38 0.62686 -0.00017 0.00000 -0.00238 -0.00238 0.62448 D39 -3.07006 -0.00004 0.00000 0.00189 0.00190 -3.06817 D40 1.63557 0.00000 0.00000 -0.00100 -0.00100 1.63457 D41 -2.90146 -0.00011 0.00000 -0.00131 -0.00131 -2.90277 D42 -0.31520 0.00002 0.00000 0.00297 0.00297 -0.31223 Item Value Threshold Converged? Maximum Force 0.001754 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.008096 0.001800 NO RMS Displacement 0.002431 0.001200 NO Predicted change in Energy=-1.516888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624539 0.583753 -2.649928 2 6 0 0.330076 1.060078 -1.770580 3 6 0 0.780326 0.294297 -0.711679 4 6 0 -0.946908 0.049676 0.502148 5 6 0 -1.928849 0.739761 -0.183409 6 6 0 -2.348962 0.338402 -1.437947 7 1 0 -1.001617 1.230440 -3.420281 8 1 0 0.447774 2.127673 -1.696570 9 1 0 -2.099141 1.766418 0.092358 10 1 0 -2.396730 -0.713021 -1.654592 11 1 0 -3.064851 0.935870 -1.971192 12 1 0 -0.613614 -0.458938 -2.909497 13 1 0 1.470732 0.719606 -0.007285 14 1 0 0.875320 -0.767634 -0.844643 15 1 0 -0.901867 -1.019341 0.404354 16 1 0 -0.594007 0.427149 1.443778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382544 0.000000 3 C 2.411274 1.382179 0.000000 4 C 3.213214 2.795871 2.125218 0.000000 5 C 2.794509 2.779291 2.795915 1.382177 0.000000 6 C 2.121964 2.794407 3.212765 2.411034 1.382552 7 H 1.074168 2.126956 3.374643 4.096662 3.402626 8 H 2.107709 1.076610 2.107575 3.331301 3.140748 9 H 3.330658 3.141744 3.332409 2.107788 1.076602 10 H 2.411012 3.254659 3.463735 2.708361 2.119875 11 H 2.557302 3.403117 4.096752 3.374675 2.127234 12 H 1.074569 2.120163 2.709398 3.465414 3.255500 13 H 3.375231 2.127493 1.074113 2.559944 3.404200 14 H 2.708298 2.120184 1.074430 2.408808 3.251590 15 H 3.460557 3.251462 2.408515 1.074425 2.120046 16 H 4.096814 3.403913 2.559772 1.074101 2.127737 6 7 8 9 10 6 C 0.000000 7 H 2.557483 0.000000 8 H 3.330182 2.424240 0.000000 9 H 2.107955 3.718933 3.133296 0.000000 10 H 1.074573 2.973388 4.020262 3.047625 0.000000 11 H 1.074158 2.538417 3.719455 2.425004 1.807059 12 H 2.410943 1.807054 3.047670 4.021211 2.195187 13 H 4.096606 4.245233 2.425444 3.721524 4.441093 14 H 3.459960 3.761529 3.048176 4.018309 3.371248 15 H 2.707696 4.438388 4.017351 3.048156 2.562753 16 H 3.375216 4.946765 3.720064 2.425985 3.761608 11 12 13 14 15 11 H 0.000000 12 H 2.972283 0.000000 13 H 4.947243 3.762486 0.000000 14 H 4.438016 2.564340 1.807642 0.000000 15 H 3.760926 3.373240 2.970288 2.186720 0.000000 16 H 4.245690 4.442582 2.540524 2.970404 1.807627 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 1.061766 1.205069 -0.177936 2 6 0 1.389653 -0.000878 0.413342 3 6 0 1.061848 -1.206205 -0.178394 4 6 0 -1.063369 -1.205022 -0.177938 5 6 0 -1.389638 0.000866 0.413497 6 6 0 -1.060198 1.206010 -0.178573 7 1 0 1.270349 2.121534 0.342086 8 1 0 1.566150 -0.000981 1.475387 9 1 0 -1.567145 0.001447 1.475365 10 1 0 -1.096492 1.281972 -1.249843 11 1 0 -1.268067 2.123357 0.340156 12 1 0 1.098695 1.282390 -1.249083 13 1 0 1.269202 -2.123699 0.340189 14 1 0 1.092493 -1.281942 -1.249713 15 1 0 -1.094227 -1.280780 -1.249245 16 1 0 -1.271322 -2.122332 0.340705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397879 3.7851298 2.3917722 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 229.1381345293 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 0.000003 0.000123 Ang= -0.02 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) = -231.602755979 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 0.000413060 0.000191404 -0.001213258 2 6 -0.000347168 -0.000351114 0.001133967 3 6 0.001610711 0.000579700 -0.001119292 4 6 -0.001605885 0.000106970 0.001132878 5 6 0.001148741 -0.000151683 0.000067872 6 6 -0.001282681 -0.000059807 0.000007234 7 1 -0.000047081 -0.000055116 -0.000055059 8 1 0.000024936 -0.000180212 0.000002501 9 1 0.000068072 -0.000168718 -0.000033047 10 1 0.000400459 0.000085410 -0.000130819 11 1 -0.000024329 -0.000031421 -0.000048906 12 1 -0.000240028 -0.000009344 0.000353886 13 1 -0.000000073 -0.000050131 0.000045885 14 1 -0.000216861 0.000041958 0.000016896 15 1 0.000087505 0.000080130 -0.000182319 16 1 0.000010622 -0.000028024 0.000021581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610711 RMS 0.000555497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164022 RMS 0.000213182 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 --- -0.18802 0.00332 0.00759 0.01444 0.02008 Eigenvalues --- 0.02146 0.03956 0.04174 0.05334 0.06258 Eigenvalues --- 0.06391 0.06486 0.06684 0.06781 0.07236 Eigenvalues --- 0.07893 0.07943 0.08265 0.08305 0.08702 Eigenvalues --- 0.09661 0.10096 0.14875 0.14908 0.15398 Eigenvalues --- 0.16015 0.19296 0.27754 0.36029 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36068 Eigenvalues --- 0.36207 0.36369 0.37860 0.39335 0.39889 Eigenvalues --- 0.41570 0.463031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.67092 -0.46988 -0.18685 -0.18532 0.17031 R13 D20 D36 D17 A10 1 0.16773 0.13765 -0.13326 0.10737 -0.10412 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06479 0.17031 0.00092 -0.18802 2 R2 -0.57888 -0.46988 -0.00062 0.00332 3 R3 0.00418 -0.00305 0.00046 0.00759 4 R4 0.00347 -0.00143 -0.00012 0.01444 5 R5 -0.06470 -0.18685 0.00014 0.02008 6 R6 0.00000 0.02325 -0.00019 0.02146 7 R7 0.57964 0.67092 0.00002 0.03956 8 R8 -0.00416 -0.00596 -0.00001 0.04174 9 R9 -0.00346 -0.00298 0.00000 0.05334 10 R10 -0.06422 -0.18532 0.00001 0.06258 11 R11 -0.00346 -0.00289 -0.00011 0.06391 12 R12 -0.00416 -0.00574 0.00003 0.06486 13 R13 0.06430 0.16773 0.00000 0.06684 14 R14 0.00000 0.02309 0.00001 0.06781 15 R15 0.00347 -0.00187 0.00012 0.07236 16 R16 0.00418 -0.00353 -0.00006 0.07893 17 A1 0.10737 0.09257 0.00012 0.07943 18 A2 -0.05465 -0.04268 -0.00017 0.08265 19 A3 -0.02935 -0.01321 0.00001 0.08305 20 A4 0.05518 -0.02569 -0.00001 0.08702 21 A5 0.01765 0.04096 -0.00011 0.09661 22 A6 -0.01224 -0.00098 0.00008 0.10096 23 A7 0.00000 -0.04762 0.00006 0.14875 24 A8 -0.00953 0.02816 0.00000 0.14908 25 A9 0.00963 0.02757 0.00034 0.15398 26 A10 -0.10791 -0.10412 -0.00002 0.16015 27 A11 0.05437 0.04677 0.00000 0.19296 28 A12 0.02862 0.03365 0.00116 0.27754 29 A13 -0.05489 -0.03752 -0.00001 0.36029 30 A14 -0.01707 -0.03998 0.00000 0.36030 31 A15 0.01183 0.01521 -0.00001 0.36030 32 A16 -0.10882 -0.09719 -0.00002 0.36055 33 A17 0.00005 -0.03473 0.00000 0.36058 34 A18 -0.03704 -0.02998 0.00000 0.36058 35 A19 0.01433 0.02449 0.00001 0.36068 36 A20 0.03947 0.04030 -0.00009 0.36207 37 A21 0.02437 0.02070 -0.00001 0.36369 38 A22 0.00008 -0.05039 -0.00060 0.37860 39 A23 0.00985 0.03118 -0.00005 0.39335 40 A24 -0.00984 0.02917 -0.00073 0.39889 41 A25 0.10829 0.08928 -0.00001 0.41570 42 A26 0.00042 0.03862 0.00014 0.46303 43 A27 0.03722 -0.02236 0.000001000.00000 44 A28 -0.01490 -0.01398 0.000001000.00000 45 A29 -0.03969 -0.04006 0.000001000.00000 46 A30 -0.02472 -0.00173 0.000001000.00000 47 D1 0.05505 0.08542 0.000001000.00000 48 D2 0.05275 0.05527 0.000001000.00000 49 D3 0.17275 0.09772 0.000001000.00000 50 D4 0.17044 0.06756 0.000001000.00000 51 D5 -0.02030 -0.01440 0.000001000.00000 52 D6 -0.02260 -0.04456 0.000001000.00000 53 D7 -0.00007 0.00519 0.000001000.00000 54 D8 -0.00433 -0.00816 0.000001000.00000 55 D9 0.01608 -0.01251 0.000001000.00000 56 D10 -0.00701 0.02589 0.000001000.00000 57 D11 -0.01127 0.01254 0.000001000.00000 58 D12 0.00913 0.00819 0.000001000.00000 59 D13 -0.00585 0.02065 0.000001000.00000 60 D14 -0.01011 0.00730 0.000001000.00000 61 D15 0.01029 0.00296 0.000001000.00000 62 D16 0.05396 0.00994 0.000001000.00000 63 D17 0.17203 0.10737 0.000001000.00000 64 D18 -0.02124 -0.08855 0.000001000.00000 65 D19 0.05221 0.04022 0.000001000.00000 66 D20 0.17028 0.13765 0.000001000.00000 67 D21 -0.02298 -0.05827 0.000001000.00000 68 D22 -0.00011 0.00244 0.000001000.00000 69 D23 -0.00414 0.00069 0.000001000.00000 70 D24 0.01626 0.01015 0.000001000.00000 71 D25 -0.00731 -0.00417 0.000001000.00000 72 D26 -0.01133 -0.00592 0.000001000.00000 73 D27 0.00907 0.00354 0.000001000.00000 74 D28 -0.00602 -0.00254 0.000001000.00000 75 D29 -0.01004 -0.00429 0.000001000.00000 76 D30 0.01036 0.00517 0.000001000.00000 77 D31 -0.05417 -0.01096 0.000001000.00000 78 D32 -0.05236 -0.04693 0.000001000.00000 79 D33 0.00602 0.08021 0.000001000.00000 80 D34 0.00783 0.04423 0.000001000.00000 81 D35 -0.15790 -0.09729 0.000001000.00000 82 D36 -0.15609 -0.13326 0.000001000.00000 83 D37 -0.05525 -0.08733 0.000001000.00000 84 D38 0.00504 0.00740 0.000001000.00000 85 D39 -0.15854 -0.10278 0.000001000.00000 86 D40 -0.05290 -0.05093 0.000001000.00000 87 D41 0.00739 0.04379 0.000001000.00000 88 D42 -0.15619 -0.06638 0.000001000.00000 RFO step: Lambda0=4.502108815D-06 Lambda=-1.51448611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01509869 RMS(Int)= 0.00027764 Iteration 2 RMS(Cart)= 0.00027857 RMS(Int)= 0.00016364 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 0.00053 0.00000 0.00038 0.00040 2.61303 R2 4.00993 0.00031 0.00000 0.05907 0.05907 4.06900 R3 2.02988 0.00002 0.00000 -0.00014 -0.00014 2.02975 R4 2.03064 -0.00008 0.00000 -0.00128 -0.00128 2.02937 R5 2.61194 -0.00040 0.00000 0.00409 0.00410 2.61604 R6 2.03450 -0.00018 0.00000 -0.00086 -0.00086 2.03364 R7 4.01608 0.00116 0.00000 0.03101 0.03100 4.04708 R8 2.02978 0.00001 0.00000 -0.00016 -0.00016 2.02962 R9 2.03038 -0.00006 0.00000 -0.00056 -0.00056 2.02982 R10 2.61194 -0.00039 0.00000 0.00474 0.00473 2.61667 R11 2.03037 -0.00006 0.00000 -0.00047 -0.00047 2.02990 R12 2.02976 0.00001 0.00000 -0.00010 -0.00010 2.02966 R13 2.61264 0.00050 0.00000 -0.00010 -0.00012 2.61253 R14 2.03448 -0.00018 0.00000 -0.00084 -0.00084 2.03364 R15 2.03065 -0.00007 0.00000 -0.00117 -0.00117 2.02948 R16 2.02986 0.00002 0.00000 -0.00011 -0.00011 2.02976 A1 1.81077 -0.00012 0.00000 -0.01747 -0.01755 1.79322 A2 2.08416 0.00011 0.00000 0.00435 0.00364 2.08780 A3 2.07251 0.00001 0.00000 0.01452 0.01413 2.08664 A4 1.76598 0.00002 0.00000 -0.02506 -0.02507 1.74092 A5 1.60484 -0.00018 0.00000 -0.01116 -0.01097 1.59387 A6 1.99820 0.00003 0.00000 0.01012 0.00958 2.00778 A7 2.11919 0.00054 0.00000 0.00559 0.00556 2.12475 A8 2.04975 -0.00022 0.00000 -0.00146 -0.00148 2.04827 A9 2.05006 -0.00025 0.00000 -0.00073 -0.00074 2.04931 A10 1.80965 -0.00021 0.00000 -0.01377 -0.01384 1.79581 A11 2.08566 0.00011 0.00000 0.01028 0.01015 2.09581 A12 2.07326 -0.00002 0.00000 -0.00160 -0.00180 2.07146 A13 1.76544 0.00008 0.00000 -0.00698 -0.00687 1.75857 A14 1.59957 -0.00005 0.00000 -0.00906 -0.00910 1.59048 A15 1.99949 0.00001 0.00000 0.00679 0.00666 2.00615 A16 1.80969 -0.00020 0.00000 -0.01222 -0.01233 1.79737 A17 1.59927 -0.00005 0.00000 -0.01071 -0.01078 1.58849 A18 1.76525 0.00010 0.00000 -0.00302 -0.00290 1.76236 A19 2.07304 -0.00002 0.00000 -0.00408 -0.00427 2.06878 A20 2.08608 0.00009 0.00000 0.01077 0.01071 2.09679 A21 1.99949 0.00002 0.00000 0.00660 0.00651 2.00601 A22 2.11883 0.00053 0.00000 0.00248 0.00233 2.12116 A23 2.05041 -0.00025 0.00000 0.00270 0.00271 2.05312 A24 2.05014 -0.00022 0.00000 0.00084 0.00082 2.05097 A25 1.81086 -0.00012 0.00000 -0.01879 -0.01892 1.79194 A26 1.60491 -0.00019 0.00000 -0.00882 -0.00865 1.59626 A27 1.76578 0.00003 0.00000 -0.02395 -0.02388 1.74190 A28 2.07202 0.00002 0.00000 0.00946 0.00907 2.08109 A29 2.08462 0.00010 0.00000 0.00825 0.00761 2.09223 A30 1.99822 0.00003 0.00000 0.01000 0.00953 2.00775 D1 1.12044 0.00007 0.00000 0.02108 0.02102 1.14146 D2 -1.63429 -0.00007 0.00000 0.01150 0.01146 -1.62283 D3 3.06720 0.00006 0.00000 -0.02032 -0.02048 3.04672 D4 0.31247 -0.00008 0.00000 -0.02990 -0.03003 0.28243 D5 -0.62543 0.00035 0.00000 0.03985 0.04002 -0.58541 D6 2.90302 0.00021 0.00000 0.03027 0.03046 2.93348 D7 0.00083 0.00000 0.00000 0.01517 0.01515 0.01598 D8 -2.09741 0.00006 0.00000 0.01138 0.01146 -2.08596 D9 2.17102 0.00007 0.00000 0.00633 0.00650 2.17751 D10 -2.16890 -0.00008 0.00000 0.02826 0.02808 -2.14082 D11 2.01605 -0.00002 0.00000 0.02447 0.02439 2.04043 D12 0.00129 -0.00001 0.00000 0.01942 0.01943 0.02072 D13 2.09954 -0.00007 0.00000 0.02379 0.02368 2.12322 D14 0.00130 -0.00001 0.00000 0.02000 0.01998 0.02128 D15 -2.01346 0.00000 0.00000 0.01495 0.01502 -1.99843 D16 -1.12046 -0.00002 0.00000 -0.03586 -0.03586 -1.15633 D17 -3.06649 -0.00002 0.00000 -0.02245 -0.02236 -3.08884 D18 0.61872 -0.00022 0.00000 -0.05545 -0.05546 0.56327 D19 1.63420 0.00013 0.00000 -0.02644 -0.02646 1.60775 D20 -0.31182 0.00013 0.00000 -0.01302 -0.01295 -0.32477 D21 -2.90979 -0.00007 0.00000 -0.04602 -0.04605 -2.95584 D22 0.00036 0.00000 0.00000 0.01067 0.01065 0.01101 D23 2.09777 -0.00007 0.00000 0.00108 0.00111 2.09888 D24 -2.17074 -0.00006 0.00000 0.00500 0.00500 -2.16574 D25 2.17106 0.00007 0.00000 0.01346 0.01346 2.18451 D26 -2.01472 -0.00001 0.00000 0.00387 0.00392 -2.01080 D27 -0.00005 0.00001 0.00000 0.00779 0.00780 0.00776 D28 -2.09736 0.00008 0.00000 0.01745 0.01741 -2.07994 D29 0.00005 0.00000 0.00000 0.00787 0.00787 0.00792 D30 2.01473 0.00002 0.00000 0.01179 0.01176 2.02648 D31 1.12018 0.00002 0.00000 0.02742 0.02740 1.14758 D32 -1.63569 -0.00011 0.00000 0.00979 0.00979 -1.62590 D33 -0.61859 0.00021 0.00000 0.04887 0.04885 -0.56974 D34 2.90872 0.00008 0.00000 0.03124 0.03125 2.93996 D35 3.06621 0.00004 0.00000 0.02026 0.02018 3.08639 D36 0.31033 -0.00009 0.00000 0.00263 0.00257 0.31290 D37 -1.12137 -0.00006 0.00000 -0.03703 -0.03703 -1.15839 D38 0.62448 -0.00035 0.00000 -0.05554 -0.05569 0.56879 D39 -3.06817 -0.00006 0.00000 0.00205 0.00222 -3.06594 D40 1.63457 0.00007 0.00000 -0.01902 -0.01904 1.61552 D41 -2.90277 -0.00022 0.00000 -0.03752 -0.03771 -2.94048 D42 -0.31223 0.00007 0.00000 0.02006 0.02021 -0.29203 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.046893 0.001800 NO RMS Displacement 0.015125 0.001200 NO Predicted change in Energy=-7.798590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612311 0.586149 -2.661637 2 6 0 0.324995 1.063523 -1.764091 3 6 0 0.788965 0.288954 -0.714714 4 6 0 -0.950728 0.055083 0.512205 5 6 0 -1.921773 0.749510 -0.189354 6 6 0 -2.359407 0.325565 -1.430330 7 1 0 -1.013742 1.243718 -3.410061 8 1 0 0.423876 2.131282 -1.673384 9 1 0 -2.080484 1.782433 0.067543 10 1 0 -2.387779 -0.726259 -1.645373 11 1 0 -3.062481 0.921420 -1.981999 12 1 0 -0.611750 -0.455073 -2.924518 13 1 0 1.480709 0.702779 -0.004944 14 1 0 0.861597 -0.773989 -0.851239 15 1 0 -0.905757 -1.012840 0.405572 16 1 0 -0.590787 0.431936 1.451356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382757 0.000000 3 C 2.417108 1.384347 0.000000 4 C 3.235711 2.797488 2.141624 0.000000 5 C 2.802420 2.761587 2.799323 1.384681 0.000000 6 C 2.153222 2.803924 3.228883 2.414742 1.382489 7 H 1.074096 2.129296 3.380269 4.098901 3.382560 8 H 2.106600 1.076157 2.108675 3.313146 3.100597 9 H 3.321905 3.107739 3.328083 2.111353 1.076158 10 H 2.430534 3.252161 3.462439 2.707536 2.124864 11 H 2.564692 3.397450 4.103615 3.380989 2.131746 12 H 1.073894 2.128430 2.720075 3.490877 3.263173 13 H 3.384133 2.135512 1.074028 2.568821 3.407796 14 H 2.701837 2.120776 1.074133 2.414717 3.241340 15 H 3.471405 3.245531 2.412839 1.074175 2.119459 16 H 4.115939 3.402449 2.572162 1.074049 2.136423 6 7 8 9 10 6 C 0.000000 7 H 2.563815 0.000000 8 H 3.326612 2.422924 0.000000 9 H 2.108054 3.677211 3.069909 0.000000 10 H 1.073956 2.980421 4.008956 3.053203 0.000000 11 H 1.074102 2.518048 3.703200 2.430285 1.812011 12 H 2.428229 1.811971 3.054028 4.014479 2.205455 13 H 4.113454 4.255552 2.437460 3.721962 4.438283 14 H 3.452423 3.759735 3.050921 4.004409 3.345350 15 H 2.697214 4.434272 3.996935 3.050869 2.546545 16 H 3.382816 4.946843 3.698827 2.440897 3.763020 11 12 13 14 15 11 H 0.000000 12 H 2.964651 0.000000 13 H 4.959549 3.773979 0.000000 14 H 4.421698 2.563385 1.811176 0.000000 15 H 3.754106 3.389254 2.967675 2.181780 0.000000 16 H 4.258731 4.464918 2.546618 2.977518 1.811145 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 1.085238 1.202465 -0.175253 2 6 0 1.381306 -0.010700 0.418542 3 6 0 1.062474 -1.214511 -0.186110 4 6 0 -1.079084 -1.202849 -0.174083 5 6 0 -1.380197 0.010800 0.420669 6 6 0 -1.067921 1.211823 -0.188677 7 1 0 1.267708 2.114797 0.361438 8 1 0 1.532226 -0.016009 1.484051 9 1 0 -1.537477 0.019587 1.485235 10 1 0 -1.088299 1.277166 -1.260449 11 1 0 -1.250007 2.136488 0.326624 12 1 0 1.117064 1.290371 -1.245070 13 1 0 1.260773 -2.140553 0.320505 14 1 0 1.077274 -1.272669 -1.258566 15 1 0 -1.104467 -1.269286 -1.245901 16 1 0 -1.285690 -2.122067 0.341603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5162065 3.7665191 2.3834670 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 228.7422366329 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000343 0.000098 0.002950 Ang= -0.34 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) = -231.602569997 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 0.001076556 0.002806472 0.003023885 2 6 0.000101584 -0.003312816 -0.001829930 3 6 -0.003283810 0.000882759 -0.000502966 4 6 0.000315543 0.001324489 -0.003363459 5 6 -0.001550669 -0.003749424 -0.000519015 6 6 0.001777397 0.002812800 0.002684898 7 1 0.001176321 -0.000531182 -0.000629915 8 1 0.000704848 0.000006774 -0.000437790 9 1 -0.000366167 -0.000194702 0.000354348 10 1 -0.000288145 -0.000018775 0.000428971 11 1 -0.000477680 -0.000527977 0.000786360 12 1 0.000687618 0.000086383 0.000137648 13 1 -0.000117980 0.000220193 -0.000550966 14 1 0.001470430 0.000124927 -0.000479135 15 1 -0.000667669 -0.000152810 0.001206544 16 1 -0.000558177 0.000222890 -0.000309478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003749424 RMS 0.001462040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004037727 RMS 0.000872607 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 --- -0.17736 0.00083 0.01370 0.01737 0.01920 Eigenvalues --- 0.02162 0.04110 0.04592 0.05303 0.06276 Eigenvalues --- 0.06380 0.06506 0.06605 0.06774 0.07000 Eigenvalues --- 0.07920 0.08002 0.08170 0.08281 0.08680 Eigenvalues --- 0.09528 0.09927 0.14942 0.14979 0.15199 Eigenvalues --- 0.15786 0.19191 0.27192 0.36030 0.36030 Eigenvalues --- 0.36030 0.36056 0.36058 0.36058 0.36086 Eigenvalues --- 0.36222 0.36369 0.37750 0.39327 0.39893 Eigenvalues --- 0.41557 0.470651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.66194 -0.48263 -0.18862 -0.18762 0.16795 R13 D36 D20 D17 D35 1 0.16481 -0.14339 0.14033 0.11265 -0.10537 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06477 0.16795 -0.00149 -0.17736 2 R2 -0.58117 -0.48263 0.00011 0.00083 3 R3 0.00412 -0.00260 0.00027 0.01370 4 R4 0.00341 -0.00046 0.00158 0.01737 5 R5 -0.06516 -0.18862 -0.00120 0.01920 6 R6 -0.00001 0.02207 0.00082 0.02162 7 R7 0.57645 0.66194 0.00004 0.04110 8 R8 -0.00422 -0.00566 0.00039 0.04592 9 R9 -0.00352 -0.00333 0.00009 0.05303 10 R10 -0.06469 -0.18762 -0.00035 0.06276 11 R11 -0.00352 -0.00331 -0.00041 0.06380 12 R12 -0.00422 -0.00558 -0.00014 0.06506 13 R13 0.06399 0.16481 -0.00029 0.06605 14 R14 -0.00001 0.02186 0.00058 0.06774 15 R15 0.00341 -0.00100 0.00099 0.07000 16 R16 0.00412 -0.00310 -0.00013 0.07920 17 A1 0.10923 0.10146 0.00016 0.08002 18 A2 -0.04949 -0.04609 0.00072 0.08170 19 A3 -0.02592 -0.00890 0.00004 0.08281 20 A4 0.05407 -0.02113 -0.00001 0.08680 21 A5 0.01446 0.03674 -0.00039 0.09528 22 A6 -0.00935 -0.00040 0.00067 0.09927 23 A7 -0.00129 -0.04084 0.00095 0.14942 24 A8 -0.00958 0.02403 0.00028 0.14979 25 A9 0.01023 0.02417 0.00235 0.15199 26 A10 -0.10567 -0.09771 -0.00040 0.15786 27 A11 0.05253 0.04321 0.00006 0.19191 28 A12 0.02625 0.03033 0.00074 0.27192 29 A13 -0.05441 -0.02691 0.00000 0.36030 30 A14 -0.01935 -0.05132 0.00002 0.36030 31 A15 0.01014 0.01323 0.00008 0.36030 32 A16 -0.10654 -0.08949 0.00002 0.36056 33 A17 -0.00268 -0.04805 0.00000 0.36058 34 A18 -0.03614 -0.01804 -0.00001 0.36058 35 A19 0.01269 0.02108 -0.00057 0.36086 36 A20 0.03769 0.03774 -0.00027 0.36222 37 A21 0.02350 0.01861 -0.00006 0.36369 38 A22 0.00038 -0.04486 -0.00025 0.37750 39 A23 0.00981 0.02945 -0.00004 0.39327 40 A24 -0.01079 0.02588 0.00027 0.39893 41 A25 0.11012 0.09847 -0.00004 0.41557 42 A26 -0.00171 0.03534 -0.00702 0.47065 43 A27 0.03657 -0.01848 0.000001000.00000 44 A28 -0.01207 -0.01192 0.000001000.00000 45 A29 -0.03591 -0.04158 0.000001000.00000 46 A30 -0.02271 -0.00145 0.000001000.00000 47 D1 0.05150 0.05885 0.000001000.00000 48 D2 0.05129 0.03114 0.000001000.00000 49 D3 0.17075 0.08175 0.000001000.00000 50 D4 0.17054 0.05404 0.000001000.00000 51 D5 -0.02409 -0.04400 0.000001000.00000 52 D6 -0.02430 -0.07171 0.000001000.00000 53 D7 0.00037 0.01575 0.000001000.00000 54 D8 -0.00443 0.00246 0.000001000.00000 55 D9 0.01502 -0.00121 0.000001000.00000 56 D10 -0.00568 0.03777 0.000001000.00000 57 D11 -0.01048 0.02448 0.000001000.00000 58 D12 0.00897 0.02081 0.000001000.00000 59 D13 -0.00491 0.03305 0.000001000.00000 60 D14 -0.00971 0.01976 0.000001000.00000 61 D15 0.00975 0.01609 0.000001000.00000 62 D16 0.05819 0.03021 0.000001000.00000 63 D17 0.17617 0.11265 0.000001000.00000 64 D18 -0.01855 -0.07837 0.000001000.00000 65 D19 0.05434 0.05789 0.000001000.00000 66 D20 0.17231 0.14033 0.000001000.00000 67 D21 -0.02240 -0.05069 0.000001000.00000 68 D22 -0.00075 0.00849 0.000001000.00000 69 D23 -0.00447 0.00358 0.000001000.00000 70 D24 0.01494 0.00987 0.000001000.00000 71 D25 -0.00638 0.00697 0.000001000.00000 72 D26 -0.01009 0.00205 0.000001000.00000 73 D27 0.00932 0.00835 0.000001000.00000 74 D28 -0.00641 0.00617 0.000001000.00000 75 D29 -0.01012 0.00125 0.000001000.00000 76 D30 0.00929 0.00755 0.000001000.00000 77 D31 -0.05877 -0.03699 0.000001000.00000 78 D32 -0.05478 -0.07501 0.000001000.00000 79 D33 0.00260 0.06536 0.000001000.00000 80 D34 0.00659 0.02734 0.000001000.00000 81 D35 -0.16191 -0.10537 0.000001000.00000 82 D36 -0.15792 -0.14339 0.000001000.00000 83 D37 -0.05162 -0.07121 0.000001000.00000 84 D38 0.00884 0.02633 0.000001000.00000 85 D39 -0.15666 -0.09782 0.000001000.00000 86 D40 -0.05147 -0.03249 0.000001000.00000 87 D41 0.00899 0.06505 0.000001000.00000 88 D42 -0.15651 -0.05910 0.000001000.00000 RFO step: Lambda0=1.244747692D-05 Lambda=-4.52482296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01669502 RMS(Int)= 0.00016482 Iteration 2 RMS(Cart)= 0.00017653 RMS(Int)= 0.00005893 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00403 0.00000 -0.00651 -0.00652 2.60651 R2 4.06900 0.00204 0.00000 -0.01205 -0.01204 4.05696 R3 2.02975 -0.00033 0.00000 -0.00061 -0.00061 2.02914 R4 2.02937 -0.00012 0.00000 -0.00009 -0.00009 2.02928 R5 2.61604 -0.00248 0.00000 -0.00741 -0.00740 2.60863 R6 2.03364 0.00003 0.00000 0.00116 0.00116 2.03481 R7 4.04708 0.00019 0.00000 -0.00903 -0.00904 4.03805 R8 2.02962 -0.00036 0.00000 -0.00068 -0.00068 2.02893 R9 2.02982 0.00004 0.00000 0.00076 0.00076 2.03058 R10 2.61667 -0.00252 0.00000 -0.00659 -0.00660 2.61007 R11 2.02990 0.00000 0.00000 0.00062 0.00062 2.03052 R12 2.02966 -0.00038 0.00000 -0.00076 -0.00076 2.02890 R13 2.61253 -0.00404 0.00000 -0.00719 -0.00717 2.60536 R14 2.03364 -0.00005 0.00000 0.00082 0.00082 2.03446 R15 2.02948 -0.00006 0.00000 0.00011 0.00011 2.02960 R16 2.02976 -0.00038 0.00000 -0.00084 -0.00084 2.02891 A1 1.79322 0.00030 0.00000 0.00974 0.00962 1.80285 A2 2.08780 -0.00015 0.00000 -0.00465 -0.00486 2.08294 A3 2.08664 -0.00044 0.00000 -0.00552 -0.00561 2.08103 A4 1.74092 0.00102 0.00000 0.01756 0.01760 1.75851 A5 1.59387 -0.00017 0.00000 0.00074 0.00083 1.59470 A6 2.00778 0.00004 0.00000 -0.00323 -0.00337 2.00441 A7 2.12475 -0.00033 0.00000 -0.00189 -0.00193 2.12282 A8 2.04827 0.00004 0.00000 0.00205 0.00205 2.05032 A9 2.04931 0.00020 0.00000 0.00181 0.00183 2.05115 A10 1.79581 0.00056 0.00000 0.00699 0.00693 1.80274 A11 2.09581 -0.00058 0.00000 -0.00818 -0.00826 2.08755 A12 2.07146 0.00004 0.00000 0.00074 0.00063 2.07209 A13 1.75857 0.00038 0.00000 0.00586 0.00596 1.76453 A14 1.59048 0.00028 0.00000 0.01107 0.01103 1.60150 A15 2.00615 -0.00004 0.00000 -0.00402 -0.00413 2.00202 A16 1.79737 0.00059 0.00000 0.01007 0.00998 1.80734 A17 1.58849 0.00017 0.00000 0.00600 0.00599 1.59448 A18 1.76236 0.00034 0.00000 0.00733 0.00742 1.76978 A19 2.06878 0.00017 0.00000 0.00367 0.00355 2.07232 A20 2.09679 -0.00065 0.00000 -0.01065 -0.01070 2.08609 A21 2.00601 -0.00005 0.00000 -0.00436 -0.00445 2.00156 A22 2.12116 -0.00036 0.00000 -0.00305 -0.00310 2.11806 A23 2.05312 0.00010 0.00000 0.00227 0.00228 2.05540 A24 2.05097 0.00011 0.00000 0.00192 0.00195 2.05291 A25 1.79194 0.00038 0.00000 0.00842 0.00837 1.80031 A26 1.59626 -0.00023 0.00000 0.00286 0.00291 1.59916 A27 1.74190 0.00081 0.00000 0.01200 0.01202 1.75392 A28 2.08109 -0.00039 0.00000 -0.00829 -0.00835 2.07275 A29 2.09223 -0.00012 0.00000 -0.00038 -0.00055 2.09169 A30 2.00775 0.00004 0.00000 -0.00266 -0.00276 2.00499 D1 1.14146 -0.00075 0.00000 -0.02544 -0.02542 1.11604 D2 -1.62283 -0.00054 0.00000 -0.03174 -0.03170 -1.65453 D3 3.04672 0.00065 0.00000 0.00077 0.00070 3.04743 D4 0.28243 0.00086 0.00000 -0.00553 -0.00558 0.27686 D5 -0.58541 -0.00059 0.00000 -0.03050 -0.03044 -0.61585 D6 2.93348 -0.00037 0.00000 -0.03680 -0.03672 2.89677 D7 0.01598 -0.00006 0.00000 0.01890 0.01894 0.03491 D8 -2.08596 0.00035 0.00000 0.02535 0.02541 -2.06055 D9 2.17751 0.00026 0.00000 0.02614 0.02622 2.20374 D10 -2.14082 -0.00040 0.00000 0.01370 0.01364 -2.12718 D11 2.04043 0.00001 0.00000 0.02015 0.02012 2.06055 D12 0.02072 -0.00008 0.00000 0.02094 0.02093 0.04165 D13 2.12322 -0.00052 0.00000 0.01494 0.01492 2.13814 D14 0.02128 -0.00011 0.00000 0.02140 0.02140 0.04268 D15 -1.99843 -0.00020 0.00000 0.02219 0.02221 -1.97622 D16 -1.15633 0.00070 0.00000 0.00836 0.00842 -1.14791 D17 -3.08884 0.00010 0.00000 -0.00007 0.00000 -3.08884 D18 0.56327 0.00137 0.00000 0.02578 0.02579 0.58906 D19 1.60775 0.00045 0.00000 0.01472 0.01475 1.62250 D20 -0.32477 -0.00014 0.00000 0.00628 0.00633 -0.31844 D21 -2.95584 0.00112 0.00000 0.03214 0.03212 -2.92372 D22 0.01101 -0.00005 0.00000 0.01805 0.01809 0.02910 D23 2.09888 0.00027 0.00000 0.02504 0.02507 2.12395 D24 -2.16574 0.00029 0.00000 0.02274 0.02275 -2.14299 D25 2.18451 -0.00031 0.00000 0.01419 0.01421 2.19872 D26 -2.01080 0.00001 0.00000 0.02117 0.02118 -1.98962 D27 0.00776 0.00003 0.00000 0.01887 0.01886 0.02662 D28 -2.07994 -0.00025 0.00000 0.01317 0.01318 -2.06676 D29 0.00792 0.00007 0.00000 0.02015 0.02016 0.02808 D30 2.02648 0.00009 0.00000 0.01786 0.01784 2.04433 D31 1.14758 -0.00070 0.00000 -0.02613 -0.02611 1.12147 D32 -1.62590 -0.00028 0.00000 -0.03007 -0.03003 -1.65593 D33 -0.56974 -0.00130 0.00000 -0.04024 -0.04023 -0.60996 D34 2.93996 -0.00089 0.00000 -0.04418 -0.04415 2.89581 D35 3.08639 -0.00017 0.00000 -0.01484 -0.01490 3.07148 D36 0.31290 0.00025 0.00000 -0.01877 -0.01882 0.29408 D37 -1.15839 0.00088 0.00000 0.00844 0.00849 -1.14991 D38 0.56879 0.00071 0.00000 0.01429 0.01426 0.58305 D39 -3.06594 -0.00032 0.00000 -0.01200 -0.01195 -3.07789 D40 1.61552 0.00047 0.00000 0.01244 0.01248 1.62800 D41 -2.94048 0.00030 0.00000 0.01830 0.01825 -2.92223 D42 -0.29203 -0.00074 0.00000 -0.00799 -0.00796 -0.29999 Item Value Threshold Converged? Maximum Force 0.004038 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.065389 0.001800 NO RMS Displacement 0.016670 0.001200 NO Predicted change in Energy=-2.253584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614583 0.598159 -2.657474 2 6 0 0.332554 1.059497 -1.767205 3 6 0 0.781853 0.280444 -0.719926 4 6 0 -0.951951 0.063724 0.510135 5 6 0 -1.930611 0.744803 -0.187027 6 6 0 -2.353278 0.321007 -1.429022 7 1 0 -1.001897 1.263897 -3.405651 8 1 0 0.458478 2.125639 -1.683990 9 1 0 -2.112591 1.772155 0.078458 10 1 0 -2.370207 -0.732461 -1.637418 11 1 0 -3.073003 0.901080 -1.975141 12 1 0 -0.612929 -0.439451 -2.934081 13 1 0 1.483685 0.689240 -0.017732 14 1 0 0.855107 -0.782242 -0.861218 15 1 0 -0.908544 -1.006676 0.426931 16 1 0 -0.598940 0.455376 1.445394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379304 0.000000 3 C 2.409371 1.380430 0.000000 4 C 3.230044 2.797819 2.136842 0.000000 5 C 2.802952 2.778113 2.803047 1.381187 0.000000 6 C 2.146851 2.805963 3.214578 2.406292 1.378696 7 H 1.073773 2.122980 3.370767 4.095887 3.389914 8 H 2.105309 1.076773 2.106831 3.324904 3.139324 9 H 3.332809 3.145328 3.352675 2.110016 1.076592 10 H 2.427608 3.245439 3.435587 2.693945 2.116409 11 H 2.569274 3.415575 4.101301 3.372925 2.127636 12 H 1.073848 2.121882 2.714065 3.497248 3.268800 13 H 3.373316 2.126699 1.073666 2.569482 3.418942 14 H 2.700376 2.117989 1.074538 2.421100 3.247556 15 H 3.489335 3.259390 2.414415 1.074506 2.118783 16 H 4.105381 3.399034 2.574063 1.073647 2.126478 6 7 8 9 10 6 C 0.000000 7 H 2.573391 0.000000 8 H 3.350773 2.416488 0.000000 9 H 2.106242 3.692017 3.137128 0.000000 10 H 1.074016 2.997394 4.021488 3.046916 0.000000 11 H 1.073655 2.543124 3.749090 2.428668 1.810092 12 H 2.423286 1.809716 3.048004 4.026858 2.203456 13 H 4.104829 4.241032 2.427078 3.757015 4.415553 14 H 3.439955 3.756233 3.047956 4.026806 3.317773 15 H 2.700844 4.455660 4.016980 3.048453 2.544246 16 H 3.370166 4.934442 3.701479 2.427665 3.748609 11 12 13 14 15 11 H 0.000000 12 H 2.961175 0.000000 13 H 4.963843 3.764947 0.000000 14 H 4.416383 2.563083 1.808823 0.000000 15 H 3.754246 3.421335 2.965909 2.195487 0.000000 16 H 4.244961 4.469979 2.555926 2.994397 1.808513 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 1.090942 1.193618 -0.164273 2 6 0 1.388924 -0.022515 0.414267 3 6 0 1.050862 -1.215250 -0.192927 4 6 0 -1.085667 -1.192918 -0.163960 5 6 0 -1.388813 0.023141 0.416541 6 6 0 -1.055601 1.212985 -0.195050 7 1 0 1.291726 2.097942 0.378749 8 1 0 1.565592 -0.037403 1.476343 9 1 0 -1.570556 0.041001 1.477532 10 1 0 -1.070225 1.264477 -1.267731 11 1 0 -1.249909 2.143278 0.304483 12 1 0 1.132806 1.290306 -1.232939 13 1 0 1.254707 -2.142351 0.308759 14 1 0 1.068722 -1.271764 -1.265829 15 1 0 -1.126526 -1.278926 -1.234238 16 1 0 -1.300212 -2.100920 0.367285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477433 3.7552441 2.3838786 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 228.9559127076 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000405 0.000058 0.003453 Ang= 0.40 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) = -231.602739455 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 -0.000121115 0.001073863 -0.001119165 2 6 -0.000227569 0.000832786 -0.001249302 3 6 0.000232855 -0.000891657 0.002107127 4 6 0.002263221 -0.000650893 0.000608132 5 6 -0.001459554 0.000282341 -0.000332317 6 6 -0.001241552 0.000580587 -0.000193820 7 1 0.000167310 -0.000433017 -0.000728620 8 1 -0.000143990 -0.000326942 0.000212759 9 1 0.000462075 -0.000186719 -0.000142180 10 1 0.000126180 -0.000073919 -0.000480010 11 1 -0.000238933 -0.000080529 -0.000030591 12 1 -0.000340391 -0.000257645 0.000479858 13 1 0.000002213 -0.000043814 0.000405657 14 1 0.000181192 0.000102520 0.000091601 15 1 0.000121416 0.000172104 0.000071722 16 1 0.000216644 -0.000099066 0.000299148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263221 RMS 0.000684631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361718 RMS 0.000488396 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17564 0.00278 0.01370 0.01587 0.01966 Eigenvalues --- 0.02150 0.04139 0.04567 0.05333 0.06279 Eigenvalues --- 0.06410 0.06520 0.06649 0.06778 0.07113 Eigenvalues --- 0.07897 0.08005 0.08200 0.08291 0.08691 Eigenvalues --- 0.09624 0.10022 0.14968 0.14999 0.15199 Eigenvalues --- 0.15911 0.19235 0.27067 0.36030 0.36030 Eigenvalues --- 0.36032 0.36056 0.36058 0.36059 0.36086 Eigenvalues --- 0.36222 0.36369 0.37726 0.39352 0.39911 Eigenvalues --- 0.41566 0.474401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.65724 -0.49025 -0.18643 -0.18596 0.16917 R13 D20 D36 D17 D35 1 0.16676 0.14092 -0.13359 0.11837 -0.10342 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06488 0.16917 -0.00180 -0.17564 2 R2 -0.58055 -0.49025 -0.00029 0.00278 3 R3 0.00413 -0.00257 0.00033 0.01370 4 R4 0.00343 -0.00027 0.00014 0.01587 5 R5 -0.06496 -0.18643 -0.00039 0.01966 6 R6 0.00000 0.02188 0.00020 0.02150 7 R7 0.57727 0.65724 -0.00002 0.04139 8 R8 -0.00421 -0.00559 0.00021 0.04567 9 R9 -0.00350 -0.00388 0.00012 0.05333 10 R10 -0.06467 -0.18596 -0.00002 0.06279 11 R11 -0.00350 -0.00382 0.00010 0.06410 12 R12 -0.00421 -0.00548 0.00022 0.06520 13 R13 0.06389 0.16676 0.00035 0.06649 14 R14 0.00000 0.02186 0.00028 0.06778 15 R15 0.00343 -0.00094 -0.00049 0.07113 16 R16 0.00413 -0.00295 -0.00006 0.07897 17 A1 0.10903 0.09961 0.00051 0.08005 18 A2 -0.05217 -0.04304 -0.00048 0.08200 19 A3 -0.02779 -0.01296 0.00013 0.08291 20 A4 0.05452 -0.02200 -0.00006 0.08691 21 A5 0.01564 0.03691 0.00033 0.09624 22 A6 -0.01083 -0.00162 -0.00031 0.10022 23 A7 -0.00218 -0.04450 -0.00010 0.14968 24 A8 -0.00897 0.02520 -0.00020 0.14999 25 A9 0.01072 0.02478 0.00017 0.15199 26 A10 -0.10657 -0.09847 0.00001 0.15911 27 A11 0.05433 0.04701 0.00009 0.19235 28 A12 0.02782 0.03259 0.00160 0.27067 29 A13 -0.05512 -0.03322 0.00003 0.36030 30 A14 -0.01847 -0.05234 -0.00002 0.36030 31 A15 0.01155 0.01562 -0.00020 0.36032 32 A16 -0.10725 -0.09209 -0.00016 0.36056 33 A17 -0.00187 -0.04522 0.00001 0.36058 34 A18 -0.03664 -0.02580 -0.00008 0.36059 35 A19 0.01447 0.02291 0.00031 0.36086 36 A20 0.03886 0.04127 0.00013 0.36222 37 A21 0.02432 0.02105 0.00002 0.36369 38 A22 0.00160 -0.04436 -0.00095 0.37726 39 A23 0.00922 0.02732 0.00001 0.39352 40 A24 -0.01121 0.02497 0.00093 0.39911 41 A25 0.10993 0.09756 -0.00002 0.41566 42 A26 -0.00090 0.03427 0.00339 0.47440 43 A27 0.03665 -0.01690 0.000001000.00000 44 A28 -0.01288 -0.01201 0.000001000.00000 45 A29 -0.03826 -0.04289 0.000001000.00000 46 A30 -0.02362 -0.00259 0.000001000.00000 47 D1 0.05256 0.07058 0.000001000.00000 48 D2 0.05165 0.04812 0.000001000.00000 49 D3 0.17103 0.09208 0.000001000.00000 50 D4 0.17012 0.06962 0.000001000.00000 51 D5 -0.02292 -0.02947 0.000001000.00000 52 D6 -0.02383 -0.05193 0.000001000.00000 53 D7 0.00122 0.00283 0.000001000.00000 54 D8 -0.00359 -0.01088 0.000001000.00000 55 D9 0.01639 -0.01370 0.000001000.00000 56 D10 -0.00621 0.02057 0.000001000.00000 57 D11 -0.01102 0.00686 0.000001000.00000 58 D12 0.00896 0.00403 0.000001000.00000 59 D13 -0.00500 0.01661 0.000001000.00000 60 D14 -0.00980 0.00290 0.000001000.00000 61 D15 0.01017 0.00008 0.000001000.00000 62 D16 0.05688 0.03028 0.000001000.00000 63 D17 0.17443 0.11837 0.000001000.00000 64 D18 -0.01927 -0.07969 0.000001000.00000 65 D19 0.05380 0.05283 0.000001000.00000 66 D20 0.17135 0.14092 0.000001000.00000 67 D21 -0.02235 -0.05714 0.000001000.00000 68 D22 -0.00148 -0.00347 0.000001000.00000 69 D23 -0.00482 -0.00815 0.000001000.00000 70 D24 0.01524 -0.00031 0.000001000.00000 71 D25 -0.00723 -0.00486 0.000001000.00000 72 D26 -0.01057 -0.00955 0.000001000.00000 73 D27 0.00949 -0.00170 0.000001000.00000 74 D28 -0.00672 -0.00523 0.000001000.00000 75 D29 -0.01006 -0.00992 0.000001000.00000 76 D30 0.01000 -0.00207 0.000001000.00000 77 D31 -0.05798 -0.02627 0.000001000.00000 78 D32 -0.05452 -0.05644 0.000001000.00000 79 D33 0.00318 0.07458 0.000001000.00000 80 D34 0.00664 0.04441 0.000001000.00000 81 D35 -0.16052 -0.10342 0.000001000.00000 82 D36 -0.15706 -0.13359 0.000001000.00000 83 D37 -0.05222 -0.06951 0.000001000.00000 84 D38 0.00784 0.02521 0.000001000.00000 85 D39 -0.15693 -0.09688 0.000001000.00000 86 D40 -0.05159 -0.03888 0.000001000.00000 87 D41 0.00846 0.05584 0.000001000.00000 88 D42 -0.15631 -0.06625 0.000001000.00000 RFO step: Lambda0=1.842064585D-05 Lambda=-1.03308895D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01304095 RMS(Int)= 0.00007571 Iteration 2 RMS(Cart)= 0.00009337 RMS(Int)= 0.00002219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60651 0.00114 0.00000 0.00478 0.00477 2.61128 R2 4.05696 0.00073 0.00000 -0.02064 -0.02064 4.03632 R3 2.02914 0.00018 0.00000 0.00053 0.00053 2.02967 R4 2.02928 0.00012 0.00000 0.00078 0.00078 2.03006 R5 2.60863 0.00236 0.00000 0.00275 0.00276 2.61140 R6 2.03481 -0.00032 0.00000 -0.00041 -0.00041 2.03439 R7 4.03805 -0.00104 0.00000 -0.00683 -0.00682 4.03122 R8 2.02893 0.00025 0.00000 0.00061 0.00061 2.02954 R9 2.03058 -0.00010 0.00000 -0.00034 -0.00034 2.03024 R10 2.61007 0.00236 0.00000 0.00192 0.00191 2.61198 R11 2.03052 -0.00017 0.00000 -0.00036 -0.00036 2.03017 R12 2.02890 0.00030 0.00000 0.00065 0.00065 2.02955 R13 2.60536 0.00107 0.00000 0.00543 0.00543 2.61079 R14 2.03446 -0.00029 0.00000 -0.00020 -0.00020 2.03426 R15 2.02960 0.00016 0.00000 0.00063 0.00063 2.03023 R16 2.02891 0.00013 0.00000 0.00061 0.00061 2.02953 A1 1.80285 -0.00030 0.00000 0.00281 0.00273 1.80558 A2 2.08294 0.00017 0.00000 0.00214 0.00214 2.08508 A3 2.08103 0.00005 0.00000 -0.00412 -0.00414 2.07690 A4 1.75851 0.00045 0.00000 0.00293 0.00295 1.76146 A5 1.59470 -0.00033 0.00000 0.00398 0.00402 1.59872 A6 2.00441 -0.00014 0.00000 -0.00313 -0.00315 2.00126 A7 2.12282 0.00098 0.00000 -0.00049 -0.00052 2.12231 A8 2.05032 -0.00044 0.00000 -0.00084 -0.00085 2.04947 A9 2.05115 -0.00052 0.00000 -0.00120 -0.00119 2.04995 A10 1.80274 -0.00003 0.00000 0.00242 0.00238 1.80512 A11 2.08755 0.00019 0.00000 0.00065 0.00065 2.08819 A12 2.07209 -0.00002 0.00000 0.00093 0.00095 2.07304 A13 1.76453 -0.00011 0.00000 -0.00080 -0.00077 1.76376 A14 1.60150 -0.00002 0.00000 -0.00335 -0.00335 1.59815 A15 2.00202 -0.00011 0.00000 -0.00086 -0.00086 2.00116 A16 1.80734 -0.00008 0.00000 -0.00016 -0.00023 1.80711 A17 1.59448 -0.00005 0.00000 0.00050 0.00053 1.59501 A18 1.76978 0.00000 0.00000 -0.00365 -0.00362 1.76615 A19 2.07232 0.00008 0.00000 0.00106 0.00106 2.07338 A20 2.08609 0.00010 0.00000 0.00123 0.00125 2.08734 A21 2.00156 -0.00012 0.00000 -0.00061 -0.00062 2.00094 A22 2.11806 0.00102 0.00000 0.00244 0.00237 2.12043 A23 2.05540 -0.00068 0.00000 -0.00400 -0.00400 2.05140 A24 2.05291 -0.00036 0.00000 -0.00220 -0.00220 2.05072 A25 1.80031 -0.00026 0.00000 0.00451 0.00444 1.80476 A26 1.59916 -0.00025 0.00000 0.00172 0.00172 1.60089 A27 1.75392 0.00028 0.00000 0.00524 0.00529 1.75921 A28 2.07275 0.00005 0.00000 0.00070 0.00069 2.07344 A29 2.09169 0.00020 0.00000 -0.00313 -0.00315 2.08853 A30 2.00499 -0.00014 0.00000 -0.00335 -0.00338 2.00162 D1 1.11604 -0.00021 0.00000 0.00618 0.00616 1.12220 D2 -1.65453 -0.00013 0.00000 0.01407 0.01407 -1.64046 D3 3.04743 0.00022 0.00000 0.01274 0.01272 3.06014 D4 0.27686 0.00030 0.00000 0.02063 0.02062 0.29748 D5 -0.61585 0.00036 0.00000 0.00108 0.00110 -0.61475 D6 2.89677 0.00043 0.00000 0.00898 0.00900 2.90577 D7 0.03491 -0.00014 0.00000 -0.02142 -0.02142 0.01349 D8 -2.06055 -0.00007 0.00000 -0.02341 -0.02340 -2.08395 D9 2.20374 0.00009 0.00000 -0.02098 -0.02097 2.18276 D10 -2.12718 -0.00039 0.00000 -0.02607 -0.02607 -2.15325 D11 2.06055 -0.00033 0.00000 -0.02806 -0.02805 2.03250 D12 0.04165 -0.00017 0.00000 -0.02563 -0.02562 0.01602 D13 2.13814 -0.00023 0.00000 -0.02410 -0.02410 2.11404 D14 0.04268 -0.00017 0.00000 -0.02608 -0.02608 0.01660 D15 -1.97622 0.00000 0.00000 -0.02366 -0.02365 -1.99987 D16 -1.14791 0.00017 0.00000 0.01350 0.01353 -1.13438 D17 -3.08884 0.00023 0.00000 0.01249 0.01251 -3.07633 D18 0.58906 0.00013 0.00000 0.01127 0.01128 0.60034 D19 1.62250 0.00011 0.00000 0.00567 0.00569 1.62819 D20 -0.31844 0.00017 0.00000 0.00466 0.00467 -0.31377 D21 -2.92372 0.00006 0.00000 0.00345 0.00344 -2.92028 D22 0.02910 -0.00009 0.00000 -0.01779 -0.01778 0.01132 D23 2.12395 -0.00003 0.00000 -0.01657 -0.01656 2.10738 D24 -2.14299 -0.00016 0.00000 -0.01752 -0.01751 -2.16051 D25 2.19872 0.00007 0.00000 -0.01645 -0.01644 2.18228 D26 -1.98962 0.00012 0.00000 -0.01522 -0.01522 -2.00485 D27 0.02662 -0.00001 0.00000 -0.01618 -0.01618 0.01045 D28 -2.06676 -0.00006 0.00000 -0.01821 -0.01820 -2.08496 D29 0.02808 -0.00001 0.00000 -0.01698 -0.01698 0.01110 D30 2.04433 -0.00014 0.00000 -0.01794 -0.01793 2.02640 D31 1.12147 -0.00011 0.00000 0.00235 0.00234 1.12382 D32 -1.65593 0.00003 0.00000 0.01446 0.01446 -1.64147 D33 -0.60996 -0.00002 0.00000 0.00150 0.00150 -0.60846 D34 2.89581 0.00011 0.00000 0.01360 0.01362 2.90943 D35 3.07148 -0.00011 0.00000 -0.00172 -0.00173 3.06975 D36 0.29408 0.00003 0.00000 0.01039 0.01038 0.30446 D37 -1.14991 0.00030 0.00000 0.01484 0.01487 -1.13504 D38 0.58305 -0.00014 0.00000 0.01979 0.01979 0.60284 D39 -3.07789 0.00005 0.00000 0.00661 0.00665 -3.07124 D40 1.62800 0.00010 0.00000 0.00238 0.00239 1.63039 D41 -2.92223 -0.00034 0.00000 0.00733 0.00732 -2.91491 D42 -0.29999 -0.00015 0.00000 -0.00584 -0.00582 -0.30581 Item Value Threshold Converged? Maximum Force 0.002362 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.041677 0.001800 NO RMS Displacement 0.013031 0.001200 NO Predicted change in Energy=-4.308230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619421 0.589184 -2.654893 2 6 0 0.330532 1.060185 -1.768778 3 6 0 0.783077 0.289228 -0.714996 4 6 0 -0.949647 0.054645 0.507017 5 6 0 -1.929114 0.741872 -0.184964 6 6 0 -2.353060 0.331349 -1.434154 7 1 0 -1.001994 1.243084 -3.416235 8 1 0 0.449187 2.127269 -1.689909 9 1 0 -2.101570 1.769438 0.085565 10 1 0 -2.387736 -0.720719 -1.649050 11 1 0 -3.068754 0.923134 -1.973600 12 1 0 -0.613925 -0.451970 -2.919474 13 1 0 1.477031 0.707741 -0.010210 14 1 0 0.867618 -0.773210 -0.850370 15 1 0 -0.903177 -1.014546 0.413059 16 1 0 -0.595905 0.437506 1.446026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381829 0.000000 3 C 2.412503 1.381893 0.000000 4 C 3.223733 2.798073 2.133232 0.000000 5 C 2.799850 2.777732 2.800322 1.382199 0.000000 6 C 2.135927 2.800865 3.217812 2.411281 1.381570 7 H 1.074053 2.126780 3.375353 4.099638 3.398805 8 H 2.106851 1.076554 2.107210 3.328512 3.136958 9 H 3.331647 3.139547 3.339627 2.108332 1.076485 10 H 2.419608 3.251913 3.456371 2.705164 2.119683 11 H 2.564159 3.408208 4.101527 3.376144 2.128580 12 H 1.074261 2.121960 2.713064 3.479973 3.260756 13 H 3.376909 2.128671 1.073988 2.565701 3.410796 14 H 2.706235 2.119734 1.074359 2.414600 3.249607 15 H 3.473442 3.253761 2.411595 1.074317 2.120185 16 H 4.103790 3.403084 2.567800 1.073989 2.128429 6 7 8 9 10 6 C 0.000000 7 H 2.566181 0.000000 8 H 3.338162 2.422377 0.000000 9 H 2.107343 3.707926 3.128372 0.000000 10 H 1.074351 2.983244 4.020054 3.048223 0.000000 11 H 1.073978 2.540681 3.729119 2.427310 1.808694 12 H 2.417510 1.808474 3.048691 4.022189 2.198319 13 H 4.103521 4.246547 2.427533 3.734000 4.434266 14 H 3.454507 3.760925 3.048391 4.019591 3.352309 15 H 2.706620 4.446364 4.015267 3.048601 2.557839 16 H 3.375544 4.945244 3.712358 2.427328 3.759207 11 12 13 14 15 11 H 0.000000 12 H 2.968463 0.000000 13 H 4.956355 3.765747 0.000000 14 H 4.431055 2.565026 1.808443 0.000000 15 H 3.760382 3.392041 2.968303 2.188655 0.000000 16 H 4.247900 4.455231 2.547688 2.980129 1.808285 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 1.075248 1.201660 -0.172956 2 6 0 1.388774 -0.009340 0.414098 3 6 0 1.059474 -1.210766 -0.184035 4 6 0 -1.073707 -1.201347 -0.172858 5 6 0 -1.388895 0.009331 0.414841 6 6 0 -1.060630 1.209869 -0.184896 7 1 0 1.279345 2.113830 0.356080 8 1 0 1.562859 -0.015080 1.476468 9 1 0 -1.565358 0.016093 1.476743 10 1 0 -1.086705 1.277113 -1.256823 11 1 0 -1.261107 2.132270 0.327369 12 1 0 1.111553 1.286446 -1.243250 13 1 0 1.264044 -2.132594 0.327661 14 1 0 1.082945 -1.278389 -1.256007 15 1 0 -1.105675 -1.280622 -1.243770 16 1 0 -1.283485 -2.115508 0.350358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362288 3.7690634 2.3853227 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 228.9494855430 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000098 -0.000088 -0.003931 Ang= -0.45 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) = -231.602786473 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000394972 0.000630287 -0.000250195 2 6 -0.000323505 -0.000355883 -0.000099098 3 6 0.000295388 0.000158061 -0.000117379 4 6 -0.000172164 0.000077281 0.000201897 5 6 0.000041204 -0.000442016 -0.000270029 6 6 -0.000504178 0.000388625 0.000429112 7 1 0.000174959 -0.000186386 -0.000226622 8 1 0.000050101 -0.000155619 0.000008189 9 1 0.000081553 -0.000123114 -0.000018224 10 1 0.000193056 0.000054143 -0.000145490 11 1 -0.000123906 -0.000066718 0.000117628 12 1 -0.000100998 -0.000055162 0.000329165 13 1 -0.000043079 0.000026742 0.000015703 14 1 0.000121340 0.000042274 -0.000044485 15 1 -0.000069264 0.000026885 0.000044421 16 1 -0.000015477 -0.000019401 0.000025406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630287 RMS 0.000220371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445897 RMS 0.000119129 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17232 0.00205 0.01365 0.01740 0.01941 Eigenvalues --- 0.02164 0.04148 0.04495 0.05324 0.06278 Eigenvalues --- 0.06421 0.06525 0.06646 0.06732 0.07093 Eigenvalues --- 0.07891 0.07964 0.08190 0.08297 0.08698 Eigenvalues --- 0.09620 0.10028 0.14892 0.14953 0.15015 Eigenvalues --- 0.15942 0.19267 0.26752 0.36030 0.36030 Eigenvalues --- 0.36032 0.36056 0.36058 0.36059 0.36089 Eigenvalues --- 0.36230 0.36369 0.37645 0.39342 0.39910 Eigenvalues --- 0.41572 0.477841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.66229 -0.48511 -0.18621 -0.18596 0.16838 R13 D20 D36 D17 D35 1 0.16582 0.14184 -0.13490 0.11552 -0.10021 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06482 0.16838 -0.00020 -0.17232 2 R2 -0.57968 -0.48511 -0.00010 0.00205 3 R3 0.00416 -0.00266 0.00004 0.01365 4 R4 0.00345 -0.00042 0.00002 0.01740 5 R5 -0.06481 -0.18621 0.00001 0.01941 6 R6 0.00000 0.02145 -0.00003 0.02164 7 R7 0.57857 0.66229 -0.00002 0.04148 8 R8 -0.00418 -0.00569 0.00014 0.04495 9 R9 -0.00348 -0.00430 0.00002 0.05324 10 R10 -0.06442 -0.18596 0.00001 0.06278 11 R11 -0.00348 -0.00422 0.00004 0.06421 12 R12 -0.00418 -0.00552 0.00012 0.06525 13 R13 0.06415 0.16582 0.00005 0.06646 14 R14 0.00000 0.02154 0.00001 0.06732 15 R15 0.00345 -0.00117 -0.00003 0.07093 16 R16 0.00416 -0.00296 -0.00006 0.07891 17 A1 0.10804 0.09744 0.00010 0.07964 18 A2 -0.05325 -0.04274 -0.00007 0.08190 19 A3 -0.02829 -0.01316 0.00002 0.08297 20 A4 0.05482 -0.02269 -0.00002 0.08698 21 A5 0.01668 0.03738 0.00000 0.09620 22 A6 -0.01135 -0.00163 0.00000 0.10028 23 A7 -0.00083 -0.04211 0.00031 0.14892 24 A8 -0.00937 0.02487 -0.00003 0.14953 25 A9 0.01005 0.02412 0.00034 0.15015 26 A10 -0.10725 -0.10020 -0.00006 0.15942 27 A11 0.05398 0.04791 0.00003 0.19267 28 A12 0.02792 0.03144 0.00079 0.26752 29 A13 -0.05487 -0.03390 0.00001 0.36030 30 A14 -0.01765 -0.04937 0.00000 0.36030 31 A15 0.01140 0.01538 0.00000 0.36032 32 A16 -0.10810 -0.09452 -0.00002 0.36056 33 A17 -0.00072 -0.04167 -0.00001 0.36058 34 A18 -0.03684 -0.02587 0.00000 0.36059 35 A19 0.01403 0.02088 -0.00001 0.36089 36 A20 0.03898 0.04257 -0.00004 0.36230 37 A21 0.02414 0.02074 0.00001 0.36369 38 A22 0.00061 -0.04408 -0.00044 0.37645 39 A23 0.00963 0.02805 -0.00004 0.39342 40 A24 -0.01038 0.02563 0.00006 0.39910 41 A25 0.10900 0.09487 -0.00001 0.41572 42 A26 -0.00026 0.03471 -0.00031 0.47784 43 A27 0.03698 -0.01705 0.000001000.00000 44 A28 -0.01379 -0.01308 0.000001000.00000 45 A29 -0.03876 -0.04177 0.000001000.00000 46 A30 -0.02406 -0.00283 0.000001000.00000 47 D1 0.05387 0.07356 0.000001000.00000 48 D2 0.05222 0.04740 0.000001000.00000 49 D3 0.17210 0.09308 0.000001000.00000 50 D4 0.17046 0.06692 0.000001000.00000 51 D5 -0.02157 -0.02523 0.000001000.00000 52 D6 -0.02321 -0.05138 0.000001000.00000 53 D7 0.00040 0.00317 0.000001000.00000 54 D8 -0.00405 -0.00982 0.000001000.00000 55 D9 0.01609 -0.01263 0.000001000.00000 56 D10 -0.00668 0.02124 0.000001000.00000 57 D11 -0.01113 0.00826 0.000001000.00000 58 D12 0.00900 0.00545 0.000001000.00000 59 D13 -0.00557 0.01722 0.000001000.00000 60 D14 -0.01002 0.00423 0.000001000.00000 61 D15 0.01012 0.00142 0.000001000.00000 62 D16 0.05523 0.02567 0.000001000.00000 63 D17 0.17326 0.11552 0.000001000.00000 64 D18 -0.02039 -0.08227 0.000001000.00000 65 D19 0.05287 0.05199 0.000001000.00000 66 D20 0.17090 0.14184 0.000001000.00000 67 D21 -0.02276 -0.05596 0.000001000.00000 68 D22 -0.00066 -0.00193 0.000001000.00000 69 D23 -0.00436 -0.00819 0.000001000.00000 70 D24 0.01579 0.00035 0.000001000.00000 71 D25 -0.00723 -0.00351 0.000001000.00000 72 D26 -0.01094 -0.00977 0.000001000.00000 73 D27 0.00922 -0.00123 0.000001000.00000 74 D28 -0.00636 -0.00325 0.000001000.00000 75 D29 -0.01007 -0.00951 0.000001000.00000 76 D30 0.01009 -0.00096 0.000001000.00000 77 D31 -0.05577 -0.02183 0.000001000.00000 78 D32 -0.05321 -0.05652 0.000001000.00000 79 D33 0.00485 0.07709 0.000001000.00000 80 D34 0.00741 0.04240 0.000001000.00000 81 D35 -0.15914 -0.10021 0.000001000.00000 82 D36 -0.15659 -0.13490 0.000001000.00000 83 D37 -0.05382 -0.07464 0.000001000.00000 84 D38 0.00641 0.01896 0.000001000.00000 85 D39 -0.15790 -0.10017 0.000001000.00000 86 D40 -0.05225 -0.03946 0.000001000.00000 87 D41 0.00797 0.05414 0.000001000.00000 88 D42 -0.15634 -0.06499 0.000001000.00000 RFO step: Lambda0=2.431440233D-07 Lambda=-1.03102822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00610902 RMS(Int)= 0.00001508 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 -0.00025 0.00000 -0.00080 -0.00080 2.61048 R2 4.03632 0.00045 0.00000 -0.00066 -0.00066 4.03565 R3 2.02967 -0.00002 0.00000 -0.00007 -0.00007 2.02960 R4 2.03006 -0.00003 0.00000 0.00009 0.00009 2.03015 R5 2.61140 -0.00005 0.00000 -0.00052 -0.00052 2.61088 R6 2.03439 -0.00015 0.00000 -0.00015 -0.00015 2.03424 R7 4.03122 0.00025 0.00000 0.00073 0.00073 4.03196 R8 2.02954 -0.00001 0.00000 -0.00008 -0.00008 2.02946 R9 2.03024 -0.00003 0.00000 -0.00005 -0.00005 2.03020 R10 2.61198 -0.00004 0.00000 -0.00093 -0.00093 2.61105 R11 2.03017 -0.00003 0.00000 0.00000 0.00000 2.03016 R12 2.02955 0.00001 0.00000 -0.00006 -0.00006 2.02949 R13 2.61079 -0.00025 0.00000 -0.00040 -0.00040 2.61039 R14 2.03426 -0.00014 0.00000 -0.00007 -0.00007 2.03420 R15 2.03023 -0.00003 0.00000 -0.00001 -0.00001 2.03022 R16 2.02953 -0.00001 0.00000 0.00002 0.00002 2.02955 A1 1.80558 -0.00005 0.00000 -0.00033 -0.00034 1.80523 A2 2.08508 0.00003 0.00000 0.00089 0.00089 2.08597 A3 2.07690 -0.00003 0.00000 -0.00140 -0.00140 2.07550 A4 1.76146 0.00021 0.00000 0.00007 0.00008 1.76154 A5 1.59872 -0.00019 0.00000 0.00128 0.00129 1.60001 A6 2.00126 0.00001 0.00000 -0.00003 -0.00004 2.00122 A7 2.12231 0.00031 0.00000 -0.00019 -0.00020 2.12211 A8 2.04947 -0.00014 0.00000 -0.00004 -0.00004 2.04943 A9 2.04995 -0.00015 0.00000 0.00034 0.00034 2.05029 A10 1.80512 -0.00001 0.00000 0.00053 0.00051 1.80563 A11 2.08819 0.00001 0.00000 -0.00060 -0.00060 2.08760 A12 2.07304 -0.00003 0.00000 0.00029 0.00029 2.07333 A13 1.76376 0.00005 0.00000 0.00109 0.00110 1.76485 A14 1.59815 0.00001 0.00000 -0.00113 -0.00112 1.59703 A15 2.00116 0.00000 0.00000 0.00005 0.00005 2.00121 A16 1.80711 -0.00005 0.00000 -0.00083 -0.00084 1.80627 A17 1.59501 0.00002 0.00000 0.00056 0.00056 1.59556 A18 1.76615 0.00008 0.00000 -0.00043 -0.00042 1.76573 A19 2.07338 -0.00001 0.00000 -0.00021 -0.00021 2.07317 A20 2.08734 -0.00001 0.00000 0.00044 0.00044 2.08778 A21 2.00094 -0.00001 0.00000 0.00015 0.00015 2.00109 A22 2.12043 0.00033 0.00000 0.00072 0.00071 2.12115 A23 2.05140 -0.00018 0.00000 -0.00049 -0.00048 2.05092 A24 2.05072 -0.00014 0.00000 -0.00041 -0.00041 2.05031 A25 1.80476 -0.00005 0.00000 0.00057 0.00055 1.80531 A26 1.60089 -0.00018 0.00000 -0.00035 -0.00035 1.60054 A27 1.75921 0.00018 0.00000 0.00150 0.00151 1.76071 A28 2.07344 -0.00001 0.00000 0.00071 0.00071 2.07415 A29 2.08853 0.00004 0.00000 -0.00126 -0.00126 2.08727 A30 2.00162 0.00000 0.00000 -0.00029 -0.00029 2.00132 D1 1.12220 -0.00008 0.00000 0.00489 0.00488 1.12709 D2 -1.64046 -0.00010 0.00000 0.00451 0.00451 -1.63595 D3 3.06014 0.00016 0.00000 0.00516 0.00516 3.06530 D4 0.29748 0.00014 0.00000 0.00479 0.00479 0.30226 D5 -0.61475 0.00019 0.00000 0.00402 0.00402 -0.61073 D6 2.90577 0.00016 0.00000 0.00365 0.00365 2.90942 D7 0.01349 -0.00005 0.00000 -0.01010 -0.01010 0.00339 D8 -2.08395 0.00003 0.00000 -0.01083 -0.01083 -2.09478 D9 2.18276 0.00004 0.00000 -0.01064 -0.01064 2.17213 D10 -2.15325 -0.00015 0.00000 -0.01097 -0.01097 -2.16422 D11 2.03250 -0.00008 0.00000 -0.01170 -0.01170 2.02080 D12 0.01602 -0.00006 0.00000 -0.01151 -0.01151 0.00451 D13 2.11404 -0.00015 0.00000 -0.01124 -0.01124 2.10280 D14 0.01660 -0.00007 0.00000 -0.01197 -0.01197 0.00463 D15 -1.99987 -0.00005 0.00000 -0.01178 -0.01178 -2.01165 D16 -1.13438 0.00010 0.00000 0.00422 0.00423 -1.13015 D17 -3.07633 0.00005 0.00000 0.00278 0.00279 -3.07355 D18 0.60034 0.00010 0.00000 0.00330 0.00330 0.60363 D19 1.62819 0.00013 0.00000 0.00452 0.00452 1.63271 D20 -0.31377 0.00007 0.00000 0.00308 0.00308 -0.31069 D21 -2.92028 0.00012 0.00000 0.00359 0.00359 -2.91669 D22 0.01132 -0.00003 0.00000 -0.00899 -0.00899 0.00234 D23 2.10738 -0.00003 0.00000 -0.00919 -0.00919 2.09820 D24 -2.16051 -0.00003 0.00000 -0.00895 -0.00895 -2.16946 D25 2.18228 0.00000 0.00000 -0.00898 -0.00897 2.17331 D26 -2.00485 -0.00001 0.00000 -0.00917 -0.00917 -2.01402 D27 0.01045 -0.00001 0.00000 -0.00894 -0.00894 0.00151 D28 -2.08496 0.00000 0.00000 -0.00905 -0.00905 -2.09401 D29 0.01110 -0.00001 0.00000 -0.00925 -0.00925 0.00185 D30 2.02640 -0.00001 0.00000 -0.00902 -0.00901 2.01738 D31 1.12382 -0.00007 0.00000 0.00407 0.00407 1.12788 D32 -1.64147 -0.00007 0.00000 0.00470 0.00469 -1.63678 D33 -0.60846 -0.00006 0.00000 0.00397 0.00397 -0.60449 D34 2.90943 -0.00006 0.00000 0.00460 0.00460 2.91404 D35 3.06975 -0.00001 0.00000 0.00317 0.00316 3.07292 D36 0.30446 -0.00001 0.00000 0.00379 0.00379 0.30825 D37 -1.13504 0.00011 0.00000 0.00478 0.00478 -1.13026 D38 0.60284 -0.00014 0.00000 0.00494 0.00494 0.60778 D39 -3.07124 -0.00009 0.00000 0.00311 0.00312 -3.06812 D40 1.63039 0.00010 0.00000 0.00414 0.00414 1.63453 D41 -2.91491 -0.00015 0.00000 0.00430 0.00430 -2.91061 D42 -0.30581 -0.00010 0.00000 0.00247 0.00248 -0.30333 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.019362 0.001800 NO RMS Displacement 0.006109 0.001200 NO Predicted change in Energy=-5.047574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619008 0.584749 -2.654043 2 6 0 0.329561 1.060535 -1.769660 3 6 0 0.783885 0.293703 -0.713995 4 6 0 -0.950063 0.050384 0.505247 5 6 0 -1.928302 0.741112 -0.183997 6 6 0 -2.354059 0.335879 -1.434066 7 1 0 -1.000338 1.233322 -3.420498 8 1 0 0.445751 2.128055 -1.694171 9 1 0 -2.098094 1.768265 0.089634 10 1 0 -2.395673 -0.715354 -1.651766 11 1 0 -3.066876 0.933380 -1.971040 12 1 0 -0.612066 -0.458147 -2.911848 13 1 0 1.474831 0.717166 -0.009275 14 1 0 0.873984 -0.768533 -0.847156 15 1 0 -0.903332 -1.018224 0.405008 16 1 0 -0.597059 0.427898 1.446659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381408 0.000000 3 C 2.411763 1.381619 0.000000 4 C 3.221220 2.798757 2.133620 0.000000 5 C 2.799970 2.777463 2.799470 1.381708 0.000000 6 C 2.135576 2.799922 3.219779 2.411151 1.381360 7 H 1.074017 2.126911 3.375129 4.100408 3.402694 8 H 2.106385 1.076475 2.107114 3.332035 3.136936 9 H 3.334092 3.138688 3.335560 2.107564 1.076450 10 H 2.418961 3.254931 3.465141 2.707184 2.119923 11 H 2.565169 3.404776 4.100940 3.375289 2.127637 12 H 1.074311 2.120766 2.710077 3.471223 3.257587 13 H 3.375869 2.128027 1.073945 2.566991 3.407700 14 H 2.706518 2.119646 1.074335 2.413869 3.251402 15 H 3.465279 3.251221 2.412472 1.074316 2.119613 16 H 4.103759 3.406399 2.567769 1.073958 2.128227 6 7 8 9 10 6 C 0.000000 7 H 2.565907 0.000000 8 H 3.334440 2.423205 0.000000 9 H 2.106871 3.716484 3.127708 0.000000 10 H 1.074344 2.978710 4.020008 3.047849 0.000000 11 H 1.073991 2.541943 3.720544 2.425272 1.808528 12 H 2.418441 1.808465 3.047975 4.021701 2.198913 13 H 4.103146 4.246095 2.426621 3.725639 4.441924 14 H 3.461856 3.760664 3.048121 4.018229 3.367622 15 H 2.705623 4.439974 4.015676 3.048186 2.559127 16 H 3.375514 4.949804 3.720592 2.427181 3.760621 11 12 13 14 15 11 H 0.000000 12 H 2.974484 0.000000 13 H 4.952007 3.763168 0.000000 14 H 4.437341 2.562741 1.808415 0.000000 15 H 3.759692 3.376397 2.973023 2.188403 0.000000 16 H 4.246902 4.447683 2.548754 2.976071 1.808344 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 1.069826 1.204466 -0.177380 2 6 0 1.388660 -0.002488 0.414139 3 6 0 1.064901 -1.207291 -0.179577 4 6 0 -1.068715 -1.204455 -0.177150 5 6 0 -1.388798 0.002484 0.414426 6 6 0 -1.065747 1.206692 -0.180280 7 1 0 1.273689 2.120203 0.345475 8 1 0 1.562897 -0.003296 1.476419 9 1 0 -1.564802 0.004485 1.476388 10 1 0 -1.096166 1.280196 -1.251675 11 1 0 -1.268238 2.125325 0.337954 12 1 0 1.102742 1.282864 -1.248321 13 1 0 1.271369 -2.125882 0.337066 14 1 0 1.091763 -1.279852 -1.251122 15 1 0 -1.096639 -1.278929 -1.248518 16 1 0 -1.277378 -2.121565 0.341264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379018 3.7693422 2.3856915 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 228.9757641266 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000009 -0.000021 -0.002010 Ang= 0.23 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) = -231.602792405 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000163691 0.000385239 -0.000529413 2 6 -0.000155475 -0.000087460 0.000021075 3 6 0.000459947 0.000034627 -0.000013150 4 6 -0.000134501 -0.000084360 0.000386139 5 6 0.000038782 -0.000133301 -0.000077844 6 6 -0.000610918 0.000245706 0.000028842 7 1 0.000091365 -0.000130851 -0.000159731 8 1 0.000082325 -0.000092324 0.000021693 9 1 0.000050133 -0.000085978 0.000021975 10 1 0.000265371 0.000048117 -0.000144508 11 1 -0.000141934 -0.000109550 0.000060660 12 1 -0.000163359 -0.000041044 0.000254827 13 1 -0.000006420 -0.000005324 0.000062736 14 1 0.000079002 0.000033455 -0.000020969 15 1 -0.000070177 0.000006619 0.000084850 16 1 0.000052168 0.000016428 0.000002816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610918 RMS 0.000186056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351672 RMS 0.000114757 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16932 0.00294 0.01336 0.01642 0.01748 Eigenvalues --- 0.02108 0.04148 0.04865 0.05324 0.06276 Eigenvalues --- 0.06423 0.06497 0.06672 0.06772 0.07125 Eigenvalues --- 0.07768 0.07911 0.08244 0.08296 0.08700 Eigenvalues --- 0.09611 0.09997 0.13332 0.14948 0.14954 Eigenvalues --- 0.15933 0.19267 0.25083 0.36030 0.36030 Eigenvalues --- 0.36032 0.36055 0.36058 0.36059 0.36090 Eigenvalues --- 0.36239 0.36369 0.37270 0.39342 0.39904 Eigenvalues --- 0.41572 0.479751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.65479 -0.49505 -0.18406 -0.18393 0.17022 R13 D20 D36 D17 D39 1 0.16753 0.14093 -0.13406 0.11631 -0.10649 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06477 0.17022 -0.00005 -0.16932 2 R2 -0.57957 -0.49505 -0.00006 0.00294 3 R3 0.00416 -0.00256 0.00000 0.01336 4 R4 0.00346 -0.00048 0.00015 0.01642 5 R5 -0.06484 -0.18406 0.00014 0.01748 6 R6 0.00000 0.02124 0.00001 0.02108 7 R7 0.57867 0.65479 0.00000 0.04148 8 R8 -0.00418 -0.00551 0.00007 0.04865 9 R9 -0.00348 -0.00471 -0.00001 0.05324 10 R10 -0.06437 -0.18393 0.00003 0.06276 11 R11 -0.00348 -0.00458 0.00008 0.06423 12 R12 -0.00418 -0.00533 -0.00009 0.06497 13 R13 0.06424 0.16753 -0.00004 0.06672 14 R14 0.00000 0.02144 0.00003 0.06772 15 R15 0.00346 -0.00130 0.00007 0.07125 16 R16 0.00416 -0.00278 0.00020 0.07768 17 A1 0.10799 0.09711 -0.00006 0.07911 18 A2 -0.05345 -0.04094 0.00017 0.08244 19 A3 -0.02824 -0.01494 0.00000 0.08296 20 A4 0.05482 -0.02203 -0.00001 0.08700 21 A5 0.01680 0.03937 0.00000 0.09611 22 A6 -0.01144 -0.00304 0.00005 0.09997 23 A7 -0.00025 -0.04323 0.00055 0.13332 24 A8 -0.00965 0.02574 -0.00004 0.14948 25 A9 0.00979 0.02372 0.00003 0.14954 26 A10 -0.10733 -0.10117 -0.00003 0.15933 27 A11 0.05393 0.04961 0.00001 0.19267 28 A12 0.02805 0.02920 0.00063 0.25083 29 A13 -0.05480 -0.03699 0.00000 0.36030 30 A14 -0.01765 -0.04170 0.00000 0.36030 31 A15 0.01141 0.01421 0.00001 0.36032 32 A16 -0.10824 -0.09629 -0.00003 0.36055 33 A17 -0.00057 -0.03232 0.00001 0.36058 34 A18 -0.03688 -0.02834 -0.00001 0.36059 35 A19 0.01383 0.01781 0.00001 0.36090 36 A20 0.03909 0.04404 -0.00002 0.36239 37 A21 0.02412 0.01970 0.00000 0.36369 38 A22 0.00007 -0.04574 -0.00026 0.37270 39 A23 0.00990 0.02831 0.00000 0.39342 40 A24 -0.01008 0.02645 -0.00001 0.39904 41 A25 0.10895 0.09362 -0.00001 0.41572 42 A26 -0.00020 0.03718 0.00048 0.47975 43 A27 0.03701 -0.01525 0.000001000.00000 44 A28 -0.01400 -0.01511 0.000001000.00000 45 A29 -0.03877 -0.04000 0.000001000.00000 46 A30 -0.02411 -0.00439 0.000001000.00000 47 D1 0.05392 0.07566 0.000001000.00000 48 D2 0.05225 0.05147 0.000001000.00000 49 D3 0.17219 0.09672 0.000001000.00000 50 D4 0.17051 0.07252 0.000001000.00000 51 D5 -0.02146 -0.02451 0.000001000.00000 52 D6 -0.02313 -0.04871 0.000001000.00000 53 D7 0.00002 0.00373 0.000001000.00000 54 D8 -0.00424 -0.00768 0.000001000.00000 55 D9 0.01593 -0.00973 0.000001000.00000 56 D10 -0.00686 0.01966 0.000001000.00000 57 D11 -0.01111 0.00824 0.000001000.00000 58 D12 0.00905 0.00620 0.000001000.00000 59 D13 -0.00578 0.01654 0.000001000.00000 60 D14 -0.01003 0.00513 0.000001000.00000 61 D15 0.01013 0.00309 0.000001000.00000 62 D16 0.05521 0.02280 0.000001000.00000 63 D17 0.17318 0.11631 0.000001000.00000 64 D18 -0.02043 -0.07737 0.000001000.00000 65 D19 0.05286 0.04742 0.000001000.00000 66 D20 0.17084 0.14093 0.000001000.00000 67 D21 -0.02277 -0.05276 0.000001000.00000 68 D22 -0.00024 -0.00067 0.000001000.00000 69 D23 -0.00414 -0.00768 0.000001000.00000 70 D24 0.01601 0.00165 0.000001000.00000 71 D25 -0.00710 -0.00226 0.000001000.00000 72 D26 -0.01100 -0.00927 0.000001000.00000 73 D27 0.00915 0.00006 0.000001000.00000 74 D28 -0.00618 -0.00182 0.000001000.00000 75 D29 -0.01007 -0.00883 0.000001000.00000 76 D30 0.01007 0.00050 0.000001000.00000 77 D31 -0.05548 -0.01888 0.000001000.00000 78 D32 -0.05306 -0.05202 0.000001000.00000 79 D33 0.00507 0.07097 0.000001000.00000 80 D34 0.00749 0.03784 0.000001000.00000 81 D35 -0.15898 -0.10093 0.000001000.00000 82 D36 -0.15656 -0.13406 0.000001000.00000 83 D37 -0.05407 -0.07888 0.000001000.00000 84 D38 0.00624 0.01635 0.000001000.00000 85 D39 -0.15801 -0.10649 0.000001000.00000 86 D40 -0.05237 -0.04536 0.000001000.00000 87 D41 0.00793 0.04986 0.000001000.00000 88 D42 -0.15632 -0.07298 0.000001000.00000 RFO step: Lambda0=1.207934260D-08 Lambda=-9.50692343D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295454 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00023 0.00000 0.00045 0.00045 2.61093 R2 4.03565 0.00035 0.00000 0.00451 0.00451 4.04016 R3 2.02960 0.00000 0.00000 -0.00003 -0.00003 2.02956 R4 2.03015 -0.00002 0.00000 0.00006 0.00006 2.03021 R5 2.61088 0.00024 0.00000 0.00064 0.00064 2.61152 R6 2.03424 -0.00008 0.00000 0.00006 0.00006 2.03430 R7 4.03196 0.00031 0.00000 0.00356 0.00356 4.03552 R8 2.02946 0.00003 0.00000 0.00009 0.00009 2.02955 R9 2.03020 -0.00002 0.00000 -0.00001 -0.00001 2.03018 R10 2.61105 0.00023 0.00000 0.00042 0.00042 2.61146 R11 2.03016 -0.00002 0.00000 0.00003 0.00003 2.03019 R12 2.02949 0.00003 0.00000 0.00004 0.00004 2.02953 R13 2.61039 0.00022 0.00000 0.00059 0.00059 2.61098 R14 2.03420 -0.00008 0.00000 0.00006 0.00006 2.03426 R15 2.03022 -0.00003 0.00000 -0.00001 -0.00001 2.03021 R16 2.02955 0.00000 0.00000 -0.00001 -0.00001 2.02954 A1 1.80523 -0.00004 0.00000 -0.00044 -0.00045 1.80479 A2 2.08597 0.00006 0.00000 0.00117 0.00117 2.08714 A3 2.07550 -0.00001 0.00000 -0.00026 -0.00027 2.07523 A4 1.76154 0.00014 0.00000 0.00049 0.00049 1.76203 A5 1.60001 -0.00020 0.00000 -0.00222 -0.00222 1.59779 A6 2.00122 0.00000 0.00000 0.00013 0.00013 2.00135 A7 2.12211 0.00029 0.00000 0.00072 0.00072 2.12282 A8 2.04943 -0.00010 0.00000 0.00052 0.00052 2.04995 A9 2.05029 -0.00017 0.00000 0.00003 0.00003 2.05033 A10 1.80563 -0.00004 0.00000 0.00017 0.00017 1.80580 A11 2.08760 0.00002 0.00000 -0.00015 -0.00015 2.08744 A12 2.07333 -0.00001 0.00000 0.00068 0.00068 2.07401 A13 1.76485 0.00004 0.00000 0.00034 0.00034 1.76519 A14 1.59703 0.00000 0.00000 -0.00140 -0.00140 1.59563 A15 2.00121 -0.00002 0.00000 -0.00009 -0.00009 2.00112 A16 1.80627 -0.00004 0.00000 -0.00024 -0.00024 1.80603 A17 1.59556 0.00003 0.00000 -0.00036 -0.00036 1.59520 A18 1.76573 0.00003 0.00000 -0.00053 -0.00053 1.76521 A19 2.07317 -0.00001 0.00000 0.00040 0.00040 2.07357 A20 2.08778 0.00002 0.00000 0.00015 0.00015 2.08793 A21 2.00109 -0.00002 0.00000 0.00003 0.00003 2.00112 A22 2.12115 0.00031 0.00000 0.00121 0.00121 2.12236 A23 2.05092 -0.00016 0.00000 -0.00033 -0.00033 2.05059 A24 2.05031 -0.00013 0.00000 0.00004 0.00004 2.05035 A25 1.80531 -0.00005 0.00000 0.00001 0.00000 1.80532 A26 1.60054 -0.00020 0.00000 -0.00303 -0.00303 1.59751 A27 1.76071 0.00015 0.00000 0.00133 0.00133 1.76204 A28 2.07415 0.00001 0.00000 0.00081 0.00081 2.07495 A29 2.08727 0.00004 0.00000 -0.00006 -0.00006 2.08721 A30 2.00132 -0.00001 0.00000 0.00007 0.00007 2.00139 D1 1.12709 -0.00008 0.00000 0.00183 0.00182 1.12891 D2 -1.63595 -0.00010 0.00000 -0.00195 -0.00196 -1.63791 D3 3.06530 0.00010 0.00000 0.00268 0.00268 3.06798 D4 0.30226 0.00008 0.00000 -0.00110 -0.00110 0.30116 D5 -0.61073 0.00018 0.00000 0.00482 0.00482 -0.60591 D6 2.90942 0.00016 0.00000 0.00104 0.00104 2.91046 D7 0.00339 -0.00001 0.00000 -0.00422 -0.00422 -0.00083 D8 -2.09478 0.00005 0.00000 -0.00417 -0.00418 -2.09895 D9 2.17213 0.00008 0.00000 -0.00372 -0.00372 2.16841 D10 -2.16422 -0.00012 0.00000 -0.00554 -0.00554 -2.16976 D11 2.02080 -0.00006 0.00000 -0.00549 -0.00549 2.01530 D12 0.00451 -0.00003 0.00000 -0.00504 -0.00504 -0.00053 D13 2.10280 -0.00009 0.00000 -0.00522 -0.00522 2.09758 D14 0.00463 -0.00003 0.00000 -0.00518 -0.00518 -0.00055 D15 -2.01165 0.00000 0.00000 -0.00472 -0.00472 -2.01637 D16 -1.13015 0.00008 0.00000 0.00171 0.00172 -1.12843 D17 -3.07355 0.00005 0.00000 0.00124 0.00124 -3.07230 D18 0.60363 0.00005 0.00000 0.00038 0.00038 0.60401 D19 1.63271 0.00012 0.00000 0.00560 0.00560 1.63831 D20 -0.31069 0.00008 0.00000 0.00513 0.00513 -0.30556 D21 -2.91669 0.00009 0.00000 0.00426 0.00426 -2.91243 D22 0.00234 0.00000 0.00000 -0.00349 -0.00349 -0.00115 D23 2.09820 -0.00001 0.00000 -0.00322 -0.00322 2.09498 D24 -2.16946 -0.00002 0.00000 -0.00333 -0.00333 -2.17279 D25 2.17331 0.00003 0.00000 -0.00345 -0.00345 2.16986 D26 -2.01402 0.00002 0.00000 -0.00317 -0.00317 -2.01720 D27 0.00151 0.00001 0.00000 -0.00329 -0.00329 -0.00178 D28 -2.09401 0.00001 0.00000 -0.00382 -0.00382 -2.09782 D29 0.00185 0.00000 0.00000 -0.00355 -0.00355 -0.00169 D30 2.01738 -0.00001 0.00000 -0.00366 -0.00366 2.01372 D31 1.12788 -0.00007 0.00000 0.00128 0.00128 1.12917 D32 -1.63678 -0.00008 0.00000 -0.00147 -0.00147 -1.63826 D33 -0.60449 -0.00008 0.00000 0.00173 0.00173 -0.60276 D34 2.91404 -0.00009 0.00000 -0.00103 -0.00103 2.91300 D35 3.07292 -0.00005 0.00000 0.00053 0.00053 3.07344 D36 0.30825 -0.00006 0.00000 -0.00223 -0.00223 0.30602 D37 -1.13026 0.00008 0.00000 0.00244 0.00244 -1.12781 D38 0.60778 -0.00019 0.00000 -0.00089 -0.00089 0.60690 D39 -3.06812 -0.00009 0.00000 0.00081 0.00081 -3.06731 D40 1.63453 0.00009 0.00000 0.00513 0.00513 1.63966 D41 -2.91061 -0.00019 0.00000 0.00179 0.00179 -2.90882 D42 -0.30333 -0.00009 0.00000 0.00349 0.00349 -0.29984 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.007943 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-4.748352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618256 0.583511 -2.654983 2 6 0 0.329915 1.060722 -1.770569 3 6 0 0.785224 0.295564 -0.713674 4 6 0 -0.950610 0.048477 0.505426 5 6 0 -1.928874 0.740371 -0.183055 6 6 0 -2.355948 0.337928 -1.433919 7 1 0 -0.998767 1.229536 -3.423968 8 1 0 0.448222 2.128249 -1.698092 9 1 0 -2.099958 1.766469 0.093837 10 1 0 -2.398009 -0.712615 -1.654818 11 1 0 -3.068143 0.937489 -1.969414 12 1 0 -0.613081 -0.460509 -2.908370 13 1 0 1.474841 0.721231 -0.008905 14 1 0 0.877089 -0.766754 -0.844907 15 1 0 -0.902788 -1.019881 0.402905 16 1 0 -0.597714 0.424403 1.447540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381647 0.000000 3 C 2.412748 1.381956 0.000000 4 C 3.222563 2.800811 2.135504 0.000000 5 C 2.802277 2.779381 2.801025 1.381928 0.000000 6 C 2.137963 2.801719 3.222966 2.412430 1.381671 7 H 1.073999 2.127821 3.376481 4.103335 3.407037 8 H 2.106949 1.076505 2.107459 3.337316 3.141995 9 H 3.339288 3.142988 3.337650 2.107582 1.076483 10 H 2.418221 3.255717 3.469172 2.709406 2.120694 11 H 2.568511 3.406101 4.103339 3.376258 2.127878 12 H 1.074342 2.120843 2.709906 3.467996 3.255882 13 H 3.376648 2.128278 1.073994 2.569037 3.408221 14 H 2.708441 2.120358 1.074328 2.414226 3.253138 15 H 3.464464 3.251532 2.413820 1.074331 2.120069 16 H 4.105659 3.409050 2.569039 1.073981 2.128536 6 7 8 9 10 6 C 0.000000 7 H 2.568502 0.000000 8 H 3.337426 2.424895 0.000000 9 H 2.107202 3.725033 3.136099 0.000000 10 H 1.074339 2.976528 4.021618 3.048358 0.000000 11 H 1.073988 2.546240 3.722412 2.425200 1.808561 12 H 2.418490 1.808549 3.048410 4.022869 2.195659 13 H 4.105184 4.247325 2.426313 3.725891 4.445662 14 H 3.466957 3.762389 3.048425 4.020108 3.374190 15 H 2.707258 4.440051 4.018724 3.048358 2.562094 16 H 3.376636 4.953855 3.727207 2.427012 3.762778 11 12 13 14 15 11 H 0.000000 12 H 2.977141 0.000000 13 H 4.952682 3.763352 0.000000 14 H 4.442276 2.563644 1.808399 0.000000 15 H 3.761377 3.370663 2.975597 2.188395 0.000000 16 H 4.247570 4.444914 2.550455 2.974763 1.808395 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 1.068705 1.206460 -0.178981 2 6 0 1.389563 0.000493 0.414012 3 6 0 1.068175 -1.206288 -0.177759 4 6 0 -1.067329 -1.206477 -0.178819 5 6 0 -1.389818 -0.000527 0.413979 6 6 0 -1.069257 1.205951 -0.178191 7 1 0 1.272809 2.123848 0.340841 8 1 0 1.567343 0.001260 1.475735 9 1 0 -1.568755 -0.000762 1.475485 10 1 0 -1.098368 1.282242 -1.249422 11 1 0 -1.273430 2.122955 0.342258 12 1 0 1.097291 1.282179 -1.250270 13 1 0 1.275469 -2.123476 0.341142 14 1 0 1.095388 -1.281464 -1.249108 15 1 0 -1.093005 -1.279846 -1.250334 16 1 0 -1.274984 -2.124613 0.338232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350640 3.7638927 2.3824083 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 228.8791453545 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000013 -0.000896 Ang= 0.10 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) = -231.602798523 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000396008 0.000354781 -0.000107270 2 6 -0.000169435 -0.000280362 -0.000157518 3 6 0.000099188 0.000100977 -0.000057793 4 6 -0.000095386 0.000011578 0.000079456 5 6 -0.000044959 -0.000274560 -0.000244425 6 6 -0.000313426 0.000251163 0.000368348 7 1 0.000095303 -0.000066617 -0.000081064 8 1 -0.000062956 -0.000118826 0.000068246 9 1 0.000126878 -0.000077064 -0.000070363 10 1 0.000219499 0.000071394 -0.000042353 11 1 -0.000116763 -0.000097129 0.000060999 12 1 -0.000091056 0.000023779 0.000197299 13 1 -0.000006547 -0.000013145 0.000000376 14 1 0.000045535 0.000061382 -0.000062285 15 1 -0.000088761 0.000034740 0.000064927 16 1 0.000006877 0.000017910 -0.000016577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396008 RMS 0.000152939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315351 RMS 0.000082992 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16806 0.00272 0.01324 0.01450 0.01856 Eigenvalues --- 0.02087 0.04140 0.04923 0.05319 0.06226 Eigenvalues --- 0.06305 0.06454 0.06658 0.06799 0.07107 Eigenvalues --- 0.07608 0.07906 0.08213 0.08299 0.08707 Eigenvalues --- 0.09618 0.09969 0.12474 0.14968 0.14972 Eigenvalues --- 0.15928 0.19269 0.24547 0.36030 0.36030 Eigenvalues --- 0.36032 0.36055 0.36058 0.36059 0.36090 Eigenvalues --- 0.36250 0.36369 0.37137 0.39347 0.39914 Eigenvalues --- 0.41577 0.482381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.63939 -0.51393 -0.18257 -0.18219 0.17217 R13 D20 D36 D17 D39 1 0.16921 0.13067 -0.12830 0.11477 -0.10829 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06473 0.17217 -0.00020 -0.16806 2 R2 -0.57960 -0.51393 -0.00004 0.00272 3 R3 0.00416 -0.00218 -0.00014 0.01324 4 R4 0.00346 -0.00031 0.00014 0.01450 5 R5 -0.06484 -0.18257 -0.00002 0.01856 6 R6 0.00000 0.02149 0.00002 0.02087 7 R7 0.57873 0.63939 0.00001 0.04140 8 R8 -0.00418 -0.00535 0.00011 0.04923 9 R9 -0.00348 -0.00476 -0.00002 0.05319 10 R10 -0.06436 -0.18219 -0.00008 0.06226 11 R11 -0.00348 -0.00469 0.00004 0.06305 12 R12 -0.00418 -0.00514 -0.00002 0.06454 13 R13 0.06427 0.16921 -0.00001 0.06658 14 R14 0.00000 0.02167 -0.00005 0.06799 15 R15 0.00346 -0.00101 -0.00003 0.07107 16 R16 0.00416 -0.00244 0.00009 0.07608 17 A1 0.10796 0.09849 0.00000 0.07906 18 A2 -0.05348 -0.04280 0.00004 0.08213 19 A3 -0.02794 -0.01503 0.00000 0.08299 20 A4 0.05477 -0.02360 -0.00001 0.08707 21 A5 0.01678 0.04771 0.00000 0.09618 22 A6 -0.01129 -0.00484 0.00005 0.09969 23 A7 -0.00002 -0.04587 0.00030 0.12474 24 A8 -0.00979 0.02537 0.00001 0.14968 25 A9 0.00970 0.02379 -0.00002 0.14972 26 A10 -0.10730 -0.10102 -0.00002 0.15928 27 A11 0.05385 0.05035 0.00001 0.19269 28 A12 0.02802 0.02656 0.00041 0.24547 29 A13 -0.05482 -0.03804 0.00000 0.36030 30 A14 -0.01759 -0.03514 0.00000 0.36030 31 A15 0.01134 0.01307 0.00001 0.36032 32 A16 -0.10826 -0.09585 -0.00002 0.36055 33 A17 -0.00045 -0.02668 0.00000 0.36058 34 A18 -0.03695 -0.02807 0.00000 0.36059 35 A19 0.01371 0.01509 -0.00002 0.36090 36 A20 0.03908 0.04451 -0.00010 0.36250 37 A21 0.02406 0.01850 0.00000 0.36369 38 A22 -0.00014 -0.04958 -0.00027 0.37137 39 A23 0.01000 0.02930 -0.00004 0.39347 40 A24 -0.00998 0.02705 0.00009 0.39914 41 A25 0.10893 0.09410 0.00000 0.41577 42 A26 -0.00025 0.04682 -0.00037 0.48238 43 A27 0.03701 -0.01745 0.000001000.00000 44 A28 -0.01382 -0.01714 0.000001000.00000 45 A29 -0.03877 -0.03995 0.000001000.00000 46 A30 -0.02401 -0.00617 0.000001000.00000 47 D1 0.05383 0.07283 0.000001000.00000 48 D2 0.05217 0.05726 0.000001000.00000 49 D3 0.17220 0.09216 0.000001000.00000 50 D4 0.17055 0.07659 0.000001000.00000 51 D5 -0.02151 -0.03794 0.000001000.00000 52 D6 -0.02317 -0.05351 0.000001000.00000 53 D7 -0.00013 0.00998 0.000001000.00000 54 D8 -0.00418 -0.00183 0.000001000.00000 55 D9 0.01599 -0.00401 0.000001000.00000 56 D10 -0.00706 0.02799 0.000001000.00000 57 D11 -0.01110 0.01618 0.000001000.00000 58 D12 0.00907 0.01399 0.000001000.00000 59 D13 -0.00598 0.02500 0.000001000.00000 60 D14 -0.01003 0.01318 0.000001000.00000 61 D15 0.01014 0.01100 0.000001000.00000 62 D16 0.05517 0.02042 0.000001000.00000 63 D17 0.17317 0.11477 0.000001000.00000 64 D18 -0.02047 -0.07282 0.000001000.00000 65 D19 0.05284 0.03631 0.000001000.00000 66 D20 0.17084 0.13067 0.000001000.00000 67 D21 -0.02280 -0.05693 0.000001000.00000 68 D22 -0.00006 0.00451 0.000001000.00000 69 D23 -0.00401 -0.00356 0.000001000.00000 70 D24 0.01612 0.00591 0.000001000.00000 71 D25 -0.00707 0.00329 0.000001000.00000 72 D26 -0.01102 -0.00478 0.000001000.00000 73 D27 0.00911 0.00469 0.000001000.00000 74 D28 -0.00613 0.00401 0.000001000.00000 75 D29 -0.01008 -0.00405 0.000001000.00000 76 D30 0.01005 0.00541 0.000001000.00000 77 D31 -0.05533 -0.02034 0.000001000.00000 78 D32 -0.05296 -0.04714 0.000001000.00000 79 D33 0.00518 0.06349 0.000001000.00000 80 D34 0.00755 0.03669 0.000001000.00000 81 D35 -0.15892 -0.10151 0.000001000.00000 82 D36 -0.15656 -0.12830 0.000001000.00000 83 D37 -0.05405 -0.08303 0.000001000.00000 84 D38 0.00627 0.02331 0.000001000.00000 85 D39 -0.15802 -0.10829 0.000001000.00000 86 D40 -0.05233 -0.05577 0.000001000.00000 87 D41 0.00798 0.05057 0.000001000.00000 88 D42 -0.15631 -0.08103 0.000001000.00000 RFO step: Lambda0=2.495678823D-07 Lambda=-6.18776765D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225930 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61093 -0.00032 0.00000 -0.00115 -0.00115 2.60979 R2 4.04016 0.00027 0.00000 0.00660 0.00660 4.04676 R3 2.02956 -0.00002 0.00000 -0.00018 -0.00018 2.02938 R4 2.03021 -0.00007 0.00000 -0.00029 -0.00029 2.02992 R5 2.61152 -0.00010 0.00000 -0.00073 -0.00073 2.61078 R6 2.03430 -0.00012 0.00000 -0.00016 -0.00016 2.03414 R7 4.03552 0.00010 0.00000 0.00694 0.00694 4.04246 R8 2.02955 -0.00001 0.00000 -0.00011 -0.00011 2.02944 R9 2.03018 -0.00005 0.00000 -0.00020 -0.00020 2.02998 R10 2.61146 -0.00008 0.00000 -0.00082 -0.00081 2.61065 R11 2.03019 -0.00004 0.00000 -0.00016 -0.00016 2.03003 R12 2.02953 -0.00001 0.00000 -0.00011 -0.00011 2.02942 R13 2.61098 -0.00030 0.00000 -0.00096 -0.00096 2.61001 R14 2.03426 -0.00011 0.00000 -0.00012 -0.00012 2.03414 R15 2.03021 -0.00007 0.00000 -0.00033 -0.00033 2.02988 R16 2.02954 -0.00001 0.00000 -0.00012 -0.00012 2.02942 A1 1.80479 -0.00002 0.00000 -0.00128 -0.00128 1.80351 A2 2.08714 0.00003 0.00000 0.00109 0.00109 2.08823 A3 2.07523 -0.00003 0.00000 -0.00026 -0.00027 2.07496 A4 1.76203 0.00009 0.00000 -0.00029 -0.00029 1.76173 A5 1.59779 -0.00010 0.00000 -0.00185 -0.00185 1.59594 A6 2.00135 0.00002 0.00000 0.00089 0.00089 2.00224 A7 2.12282 0.00016 0.00000 0.00041 0.00040 2.12323 A8 2.04995 -0.00007 0.00000 0.00041 0.00041 2.05036 A9 2.05033 -0.00008 0.00000 0.00021 0.00021 2.05053 A10 1.80580 -0.00002 0.00000 -0.00109 -0.00109 1.80471 A11 2.08744 0.00001 0.00000 0.00017 0.00017 2.08761 A12 2.07401 -0.00003 0.00000 0.00049 0.00048 2.07449 A13 1.76519 0.00002 0.00000 -0.00058 -0.00058 1.76462 A14 1.59563 0.00004 0.00000 -0.00053 -0.00053 1.59510 A15 2.00112 0.00000 0.00000 0.00051 0.00051 2.00163 A16 1.80603 -0.00003 0.00000 -0.00153 -0.00153 1.80450 A17 1.59520 0.00007 0.00000 0.00046 0.00046 1.59566 A18 1.76521 0.00001 0.00000 -0.00135 -0.00134 1.76386 A19 2.07357 -0.00003 0.00000 0.00006 0.00006 2.07363 A20 2.08793 0.00001 0.00000 0.00065 0.00064 2.08857 A21 2.00112 0.00000 0.00000 0.00058 0.00058 2.00170 A22 2.12236 0.00017 0.00000 0.00060 0.00060 2.12295 A23 2.05059 -0.00008 0.00000 0.00019 0.00019 2.05078 A24 2.05035 -0.00009 0.00000 0.00026 0.00026 2.05061 A25 1.80532 -0.00005 0.00000 -0.00116 -0.00116 1.80415 A26 1.59751 -0.00010 0.00000 -0.00263 -0.00263 1.59488 A27 1.76204 0.00011 0.00000 0.00070 0.00070 1.76274 A28 2.07495 -0.00002 0.00000 0.00038 0.00037 2.07533 A29 2.08721 0.00003 0.00000 0.00044 0.00044 2.08766 A30 2.00139 0.00001 0.00000 0.00074 0.00074 2.00213 D1 1.12891 -0.00003 0.00000 0.00383 0.00383 1.13274 D2 -1.63791 -0.00002 0.00000 0.00072 0.00072 -1.63719 D3 3.06798 0.00007 0.00000 0.00309 0.00309 3.07107 D4 0.30116 0.00009 0.00000 -0.00003 -0.00003 0.30113 D5 -0.60591 0.00012 0.00000 0.00688 0.00688 -0.59902 D6 2.91046 0.00013 0.00000 0.00377 0.00377 2.91423 D7 -0.00083 0.00000 0.00000 -0.00316 -0.00316 -0.00398 D8 -2.09895 0.00006 0.00000 -0.00259 -0.00259 -2.10154 D9 2.16841 0.00006 0.00000 -0.00283 -0.00284 2.16557 D10 -2.16976 -0.00006 0.00000 -0.00373 -0.00373 -2.17349 D11 2.01530 0.00000 0.00000 -0.00316 -0.00316 2.01214 D12 -0.00053 0.00000 0.00000 -0.00341 -0.00341 -0.00393 D13 2.09758 -0.00006 0.00000 -0.00419 -0.00419 2.09339 D14 -0.00055 -0.00001 0.00000 -0.00362 -0.00362 -0.00416 D15 -2.01637 -0.00001 0.00000 -0.00386 -0.00386 -2.02024 D16 -1.12843 0.00003 0.00000 -0.00086 -0.00086 -1.12929 D17 -3.07230 0.00002 0.00000 0.00055 0.00055 -3.07175 D18 0.60401 0.00006 0.00000 -0.00197 -0.00197 0.60204 D19 1.63831 0.00002 0.00000 0.00230 0.00230 1.64061 D20 -0.30556 0.00001 0.00000 0.00371 0.00371 -0.30185 D21 -2.91243 0.00005 0.00000 0.00119 0.00119 -2.91125 D22 -0.00115 0.00001 0.00000 -0.00301 -0.00301 -0.00416 D23 2.09498 -0.00001 0.00000 -0.00307 -0.00307 2.09191 D24 -2.17279 0.00000 0.00000 -0.00253 -0.00253 -2.17533 D25 2.16986 0.00001 0.00000 -0.00351 -0.00351 2.16635 D26 -2.01720 0.00000 0.00000 -0.00357 -0.00357 -2.02076 D27 -0.00178 0.00001 0.00000 -0.00303 -0.00303 -0.00481 D28 -2.09782 0.00003 0.00000 -0.00318 -0.00318 -2.10100 D29 -0.00169 0.00001 0.00000 -0.00323 -0.00323 -0.00493 D30 2.01372 0.00002 0.00000 -0.00270 -0.00270 2.01102 D31 1.12917 -0.00001 0.00000 0.00383 0.00383 1.13299 D32 -1.63826 0.00000 0.00000 0.00064 0.00064 -1.63762 D33 -0.60276 -0.00007 0.00000 0.00418 0.00418 -0.59858 D34 2.91300 -0.00005 0.00000 0.00099 0.00099 2.91399 D35 3.07344 -0.00002 0.00000 0.00138 0.00138 3.07482 D36 0.30602 -0.00001 0.00000 -0.00181 -0.00181 0.30421 D37 -1.12781 0.00002 0.00000 -0.00094 -0.00094 -1.12876 D38 0.60690 -0.00014 0.00000 -0.00464 -0.00464 0.60226 D39 -3.06731 -0.00009 0.00000 -0.00121 -0.00121 -3.06851 D40 1.63966 0.00001 0.00000 0.00223 0.00223 1.64189 D41 -2.90882 -0.00015 0.00000 -0.00146 -0.00146 -2.91028 D42 -0.29984 -0.00010 0.00000 0.00197 0.00197 -0.29787 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.006981 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-2.968470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616587 0.582426 -2.655609 2 6 0 0.329645 1.061185 -1.770903 3 6 0 0.786816 0.297004 -0.714613 4 6 0 -0.952334 0.046692 0.505544 5 6 0 -1.928648 0.740618 -0.182794 6 6 0 -2.357690 0.339322 -1.432790 7 1 0 -0.997088 1.226271 -3.426290 8 1 0 0.447512 2.128739 -1.699392 9 1 0 -2.098998 1.766427 0.095380 10 1 0 -2.399096 -0.710749 -1.655198 11 1 0 -3.069257 0.939980 -1.967760 12 1 0 -0.612397 -0.462479 -2.904676 13 1 0 1.474675 0.724255 -0.009174 14 1 0 0.880132 -0.765150 -0.845272 15 1 0 -0.905012 -1.021379 0.400698 16 1 0 -0.598529 0.421027 1.447882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381040 0.000000 3 C 2.412151 1.381567 0.000000 4 C 3.223760 2.802656 2.139178 0.000000 5 C 2.803808 2.779341 2.802386 1.381497 0.000000 6 C 2.141454 2.803065 3.225754 2.412011 1.381160 7 H 1.073903 2.127858 3.376247 4.105208 3.409388 8 H 2.106595 1.076419 2.107171 3.340096 3.142147 9 H 3.341757 3.143037 3.338146 2.107264 1.076422 10 H 2.418772 3.255636 3.471355 2.708440 2.120321 11 H 2.572269 3.406754 4.105252 3.375879 2.127636 12 H 1.074187 2.120009 2.707580 3.464738 3.254012 13 H 3.375960 2.127981 1.073935 2.571847 3.407787 14 H 2.708034 2.120219 1.074222 2.416966 3.255066 15 H 3.463580 3.252276 2.417506 1.074247 2.119652 16 H 4.106704 3.410555 2.571177 1.073921 2.128488 6 7 8 9 10 6 C 0.000000 7 H 2.571373 0.000000 8 H 3.338001 2.425591 0.000000 9 H 2.106859 3.729361 3.136430 0.000000 10 H 1.074164 2.975641 4.020924 3.048112 0.000000 11 H 1.073923 2.550129 3.721940 2.425070 1.808789 12 H 2.419789 1.808852 3.048037 4.022230 2.194339 13 H 4.106321 4.247153 2.425794 3.724002 4.446879 14 H 3.471098 3.761830 3.048160 4.021060 3.378205 15 H 2.706188 4.439171 4.020316 3.048062 2.560368 16 H 3.376328 4.956291 3.730392 2.427091 3.761923 11 12 13 14 15 11 H 0.000000 12 H 2.980077 0.000000 13 H 4.952768 3.761400 0.000000 14 H 4.445798 2.561326 1.808554 0.000000 15 H 3.760382 3.365038 2.979621 2.191993 0.000000 16 H 4.247401 4.441344 2.552085 2.975233 1.808608 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 1.068239 1.207581 -0.180486 2 6 0 1.389589 0.003323 0.414297 3 6 0 1.072188 -1.204563 -0.176460 4 6 0 -1.066984 -1.207672 -0.180359 5 6 0 -1.389744 -0.003181 0.414251 6 6 0 -1.073209 1.204328 -0.176792 7 1 0 1.271539 2.126489 0.336762 8 1 0 1.567608 0.005588 1.475891 9 1 0 -1.568804 -0.005051 1.475674 10 1 0 -1.101046 1.281301 -1.247833 11 1 0 -1.278570 2.120410 0.344680 12 1 0 1.093289 1.280174 -1.251925 13 1 0 1.279421 -2.120650 0.344284 14 1 0 1.100357 -1.281139 -1.247578 15 1 0 -1.091631 -1.279046 -1.251949 16 1 0 -1.272640 -2.126977 0.335285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364426 3.7580102 2.3806015 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 228.8417956119 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000013 -0.000848 Ang= 0.10 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) = -231.602801089 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.000085475 0.000284892 -0.000128374 2 6 0.000050589 -0.000070655 -0.000272468 3 6 -0.000102142 -0.000019886 0.000378607 4 6 0.000362133 0.000018099 0.000022577 5 6 -0.000291482 -0.000130814 -0.000064525 6 6 -0.000189350 0.000248307 0.000085179 7 1 0.000051743 -0.000038694 -0.000080588 8 1 -0.000081646 -0.000057298 0.000069136 9 1 0.000134213 -0.000030594 -0.000074251 10 1 0.000109569 -0.000023916 -0.000038502 11 1 -0.000100879 -0.000089107 0.000009919 12 1 -0.000064704 -0.000037677 0.000050421 13 1 0.000041410 -0.000034938 0.000002657 14 1 0.000017476 -0.000009640 -0.000028362 15 1 -0.000011292 -0.000020808 0.000058062 16 1 -0.000011112 0.000012729 0.000010510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378607 RMS 0.000127692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254831 RMS 0.000067398 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16780 0.00328 0.01378 0.01616 0.01779 Eigenvalues --- 0.02081 0.04132 0.04402 0.05313 0.06134 Eigenvalues --- 0.06299 0.06435 0.06622 0.06664 0.07131 Eigenvalues --- 0.07561 0.07906 0.08202 0.08297 0.08707 Eigenvalues --- 0.09602 0.09971 0.12261 0.14984 0.14987 Eigenvalues --- 0.15906 0.19258 0.24456 0.36030 0.36030 Eigenvalues --- 0.36032 0.36054 0.36058 0.36059 0.36091 Eigenvalues --- 0.36243 0.36369 0.37112 0.39351 0.39920 Eigenvalues --- 0.41577 0.486361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60956 -0.54355 -0.17995 -0.17919 0.17633 R13 D36 D20 D17 D35 1 0.17275 -0.11878 0.11384 0.11176 -0.10457 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06475 0.17633 -0.00036 -0.16780 2 R2 -0.57945 -0.54355 0.00003 0.00328 3 R3 0.00416 -0.00141 0.00002 0.01378 4 R4 0.00346 0.00065 -0.00002 0.01616 5 R5 -0.06487 -0.17995 -0.00002 0.01779 6 R6 0.00000 0.02217 -0.00002 0.02081 7 R7 0.57875 0.60956 -0.00001 0.04132 8 R8 -0.00418 -0.00496 0.00009 0.04402 9 R9 -0.00347 -0.00424 -0.00002 0.05313 10 R10 -0.06435 -0.17919 -0.00015 0.06134 11 R11 -0.00347 -0.00434 -0.00003 0.06299 12 R12 -0.00418 -0.00469 -0.00002 0.06435 13 R13 0.06431 0.17275 0.00002 0.06622 14 R14 0.00000 0.02223 -0.00002 0.06664 15 R15 0.00346 0.00011 -0.00004 0.07131 16 R16 0.00416 -0.00186 0.00006 0.07561 17 A1 0.10793 0.10302 -0.00001 0.07906 18 A2 -0.05334 -0.04731 0.00002 0.08202 19 A3 -0.02759 -0.01389 0.00000 0.08297 20 A4 0.05465 -0.02441 -0.00001 0.08707 21 A5 0.01685 0.05929 0.00000 0.09602 22 A6 -0.01109 -0.00856 -0.00004 0.09971 23 A7 0.00018 -0.04866 0.00014 0.12261 24 A8 -0.00992 0.02388 -0.00001 0.14984 25 A9 0.00966 0.02358 -0.00001 0.14987 26 A10 -0.10737 -0.09754 0.00000 0.15906 27 A11 0.05362 0.05009 0.00000 0.19258 28 A12 0.02790 0.02334 0.00032 0.24456 29 A13 -0.05474 -0.03592 0.00000 0.36030 30 A14 -0.01752 -0.03042 0.00000 0.36030 31 A15 0.01122 0.01077 0.00000 0.36032 32 A16 -0.10837 -0.09103 0.00000 0.36054 33 A17 -0.00037 -0.02552 0.00000 0.36058 34 A18 -0.03691 -0.02301 0.00000 0.36059 35 A19 0.01356 0.01310 0.00001 0.36091 36 A20 0.03891 0.04290 0.00005 0.36243 37 A21 0.02398 0.01593 -0.00001 0.36369 38 A22 -0.00029 -0.05368 -0.00012 0.37112 39 A23 0.01014 0.02958 0.00002 0.39351 40 A24 -0.00994 0.02668 0.00012 0.39920 41 A25 0.10887 0.09798 0.00000 0.41577 42 A26 -0.00015 0.06127 0.00028 0.48636 43 A27 0.03691 -0.02155 0.000001000.00000 44 A28 -0.01358 -0.01881 0.000001000.00000 45 A29 -0.03863 -0.04164 0.000001000.00000 46 A30 -0.02387 -0.00947 0.000001000.00000 47 D1 0.05396 0.06041 0.000001000.00000 48 D2 0.05226 0.05839 0.000001000.00000 49 D3 0.17238 0.07989 0.000001000.00000 50 D4 0.17069 0.07787 0.000001000.00000 51 D5 -0.02146 -0.06704 0.000001000.00000 52 D6 -0.02316 -0.06906 0.000001000.00000 53 D7 -0.00027 0.02145 0.000001000.00000 54 D8 -0.00417 0.00706 0.000001000.00000 55 D9 0.01594 0.00545 0.000001000.00000 56 D10 -0.00712 0.04301 0.000001000.00000 57 D11 -0.01102 0.02861 0.000001000.00000 58 D12 0.00909 0.02701 0.000001000.00000 59 D13 -0.00612 0.04130 0.000001000.00000 60 D14 -0.01002 0.02691 0.000001000.00000 61 D15 0.01009 0.02530 0.000001000.00000 62 D16 0.05512 0.02238 0.000001000.00000 63 D17 0.17317 0.11176 0.000001000.00000 64 D18 -0.02057 -0.06429 0.000001000.00000 65 D19 0.05285 0.02446 0.000001000.00000 66 D20 0.17089 0.11384 0.000001000.00000 67 D21 -0.02285 -0.06221 0.000001000.00000 68 D22 0.00008 0.01515 0.000001000.00000 69 D23 -0.00397 0.00622 0.000001000.00000 70 D24 0.01609 0.01395 0.000001000.00000 71 D25 -0.00694 0.01614 0.000001000.00000 72 D26 -0.01099 0.00721 0.000001000.00000 73 D27 0.00908 0.01494 0.000001000.00000 74 D28 -0.00603 0.01589 0.000001000.00000 75 D29 -0.01008 0.00696 0.000001000.00000 76 D30 0.00998 0.01469 0.000001000.00000 77 D31 -0.05521 -0.03230 0.000001000.00000 78 D32 -0.05293 -0.04651 0.000001000.00000 79 D33 0.00532 0.04793 0.000001000.00000 80 D34 0.00760 0.03372 0.000001000.00000 81 D35 -0.15890 -0.10457 0.000001000.00000 82 D36 -0.15662 -0.11878 0.000001000.00000 83 D37 -0.05425 -0.08167 0.000001000.00000 84 D38 0.00617 0.04354 0.000001000.00000 85 D39 -0.15820 -0.10381 0.000001000.00000 86 D40 -0.05246 -0.06687 0.000001000.00000 87 D41 0.00796 0.05834 0.000001000.00000 88 D42 -0.15641 -0.08901 0.000001000.00000 RFO step: Lambda0=7.695608285D-07 Lambda=-1.80357519D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119247 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 0.00002 0.00000 0.00054 0.00054 2.61032 R2 4.04676 0.00018 0.00000 -0.00113 -0.00113 4.04563 R3 2.02938 0.00002 0.00000 0.00004 0.00004 2.02942 R4 2.02992 0.00002 0.00000 0.00008 0.00008 2.03000 R5 2.61078 0.00025 0.00000 0.00011 0.00011 2.61089 R6 2.03414 -0.00006 0.00000 0.00002 0.00002 2.03416 R7 4.04246 -0.00017 0.00000 0.00028 0.00028 4.04275 R8 2.02944 0.00001 0.00000 0.00002 0.00002 2.02946 R9 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R10 2.61065 0.00024 0.00000 0.00016 0.00016 2.61081 R11 2.03003 0.00001 0.00000 0.00003 0.00003 2.03006 R12 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61001 0.00001 0.00000 0.00044 0.00044 2.61045 R14 2.03414 -0.00007 0.00000 0.00000 0.00000 2.03414 R15 2.02988 0.00003 0.00000 0.00010 0.00010 2.02998 R16 2.02942 0.00001 0.00000 0.00001 0.00001 2.02943 A1 1.80351 -0.00005 0.00000 0.00031 0.00031 1.80382 A2 2.08823 0.00003 0.00000 -0.00003 -0.00004 2.08820 A3 2.07496 -0.00001 0.00000 -0.00008 -0.00008 2.07489 A4 1.76173 0.00009 0.00000 0.00066 0.00066 1.76240 A5 1.59594 -0.00006 0.00000 -0.00035 -0.00035 1.59559 A6 2.00224 -0.00001 0.00000 -0.00023 -0.00023 2.00201 A7 2.12323 0.00019 0.00000 0.00017 0.00017 2.12340 A8 2.05036 -0.00009 0.00000 -0.00010 -0.00010 2.05026 A9 2.05053 -0.00011 0.00000 -0.00021 -0.00021 2.05032 A10 1.80471 0.00000 0.00000 -0.00013 -0.00013 1.80458 A11 2.08761 0.00000 0.00000 0.00022 0.00022 2.08783 A12 2.07449 -0.00001 0.00000 0.00009 0.00009 2.07458 A13 1.76462 0.00002 0.00000 -0.00047 -0.00047 1.76414 A14 1.59510 0.00001 0.00000 -0.00004 -0.00004 1.59506 A15 2.00163 -0.00001 0.00000 0.00002 0.00002 2.00164 A16 1.80450 0.00000 0.00000 0.00010 0.00010 1.80459 A17 1.59566 0.00002 0.00000 -0.00036 -0.00036 1.59529 A18 1.76386 0.00002 0.00000 -0.00015 -0.00015 1.76371 A19 2.07363 0.00000 0.00000 0.00040 0.00040 2.07404 A20 2.08857 0.00000 0.00000 -0.00019 -0.00019 2.08838 A21 2.00170 -0.00001 0.00000 0.00000 0.00000 2.00171 A22 2.12295 0.00019 0.00000 0.00020 0.00020 2.12315 A23 2.05078 -0.00011 0.00000 -0.00029 -0.00029 2.05049 A24 2.05061 -0.00009 0.00000 -0.00017 -0.00017 2.05043 A25 1.80415 -0.00005 0.00000 0.00015 0.00015 1.80430 A26 1.59488 -0.00006 0.00000 0.00004 0.00004 1.59493 A27 1.76274 0.00008 0.00000 0.00025 0.00025 1.76299 A28 2.07533 -0.00001 0.00000 -0.00030 -0.00030 2.07503 A29 2.08766 0.00003 0.00000 0.00021 0.00021 2.08787 A30 2.00213 -0.00001 0.00000 -0.00015 -0.00015 2.00198 D1 1.13274 -0.00007 0.00000 -0.00108 -0.00108 1.13166 D2 -1.63719 -0.00002 0.00000 -0.00062 -0.00062 -1.63781 D3 3.07107 0.00002 0.00000 -0.00005 -0.00005 3.07101 D4 0.30113 0.00006 0.00000 0.00041 0.00041 0.30154 D5 -0.59902 0.00003 0.00000 -0.00082 -0.00082 -0.59984 D6 2.91423 0.00008 0.00000 -0.00036 -0.00036 2.91387 D7 -0.00398 0.00001 0.00000 0.00180 0.00180 -0.00219 D8 -2.10154 0.00004 0.00000 0.00207 0.00207 -2.09947 D9 2.16557 0.00006 0.00000 0.00219 0.00219 2.16776 D10 -2.17349 -0.00004 0.00000 0.00143 0.00143 -2.17206 D11 2.01214 -0.00001 0.00000 0.00171 0.00171 2.01385 D12 -0.00393 0.00001 0.00000 0.00182 0.00182 -0.00211 D13 2.09339 -0.00002 0.00000 0.00166 0.00166 2.09506 D14 -0.00416 0.00001 0.00000 0.00194 0.00194 -0.00222 D15 -2.02024 0.00003 0.00000 0.00206 0.00206 -2.01818 D16 -1.12929 0.00004 0.00000 -0.00052 -0.00051 -1.12980 D17 -3.07175 0.00001 0.00000 0.00006 0.00006 -3.07169 D18 0.60204 0.00004 0.00000 -0.00061 -0.00061 0.60143 D19 1.64061 -0.00001 0.00000 -0.00096 -0.00096 1.63966 D20 -0.30185 -0.00003 0.00000 -0.00038 -0.00038 -0.30223 D21 -2.91125 0.00000 0.00000 -0.00106 -0.00106 -2.91230 D22 -0.00416 0.00001 0.00000 0.00185 0.00185 -0.00231 D23 2.09191 0.00001 0.00000 0.00218 0.00218 2.09409 D24 -2.17533 0.00001 0.00000 0.00208 0.00208 -2.17324 D25 2.16635 0.00002 0.00000 0.00184 0.00184 2.16819 D26 -2.02076 0.00002 0.00000 0.00217 0.00217 -2.01859 D27 -0.00481 0.00002 0.00000 0.00208 0.00208 -0.00274 D28 -2.10100 0.00002 0.00000 0.00179 0.00179 -2.09921 D29 -0.00493 0.00002 0.00000 0.00212 0.00212 -0.00280 D30 2.01102 0.00001 0.00000 0.00203 0.00203 2.01305 D31 1.13299 -0.00004 0.00000 -0.00127 -0.00127 1.13172 D32 -1.63762 0.00001 0.00000 -0.00043 -0.00043 -1.63805 D33 -0.59858 -0.00006 0.00000 -0.00103 -0.00103 -0.59962 D34 2.91399 -0.00001 0.00000 -0.00019 -0.00019 2.91380 D35 3.07482 -0.00002 0.00000 -0.00148 -0.00148 3.07334 D36 0.30421 0.00003 0.00000 -0.00064 -0.00064 0.30357 D37 -1.12876 0.00005 0.00000 -0.00057 -0.00057 -1.12933 D38 0.60226 -0.00005 0.00000 -0.00053 -0.00053 0.60173 D39 -3.06851 -0.00003 0.00000 -0.00108 -0.00108 -3.06959 D40 1.64189 0.00000 0.00000 -0.00143 -0.00143 1.64046 D41 -2.91028 -0.00010 0.00000 -0.00139 -0.00139 -2.91168 D42 -0.29787 -0.00008 0.00000 -0.00194 -0.00194 -0.29981 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004046 0.001800 NO RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-5.171470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617081 0.583428 -2.655720 2 6 0 0.329824 1.061104 -1.770706 3 6 0 0.786773 0.296143 -0.714808 4 6 0 -0.952289 0.047391 0.506058 5 6 0 -1.928856 0.740480 -0.182930 6 6 0 -2.357400 0.338616 -1.433170 7 1 0 -0.997259 1.228040 -3.425949 8 1 0 0.448088 2.128571 -1.698359 9 1 0 -2.099225 1.766485 0.094509 10 1 0 -2.397562 -0.711627 -1.655258 11 1 0 -3.069924 0.938094 -1.968201 12 1 0 -0.613136 -0.461250 -2.905930 13 1 0 1.475017 0.722473 -0.009171 14 1 0 0.878895 -0.766115 -0.845689 15 1 0 -0.904483 -1.020811 0.402614 16 1 0 -0.598239 0.423168 1.447744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381323 0.000000 3 C 2.412567 1.381625 0.000000 4 C 3.224367 2.802692 2.139329 0.000000 5 C 2.803589 2.779473 2.802672 1.381579 0.000000 6 C 2.140857 2.803050 3.225472 2.412417 1.381392 7 H 1.073924 2.128109 3.376609 4.105683 3.409217 8 H 2.106796 1.076432 2.107100 3.339434 3.142162 9 H 3.340679 3.142749 3.338545 2.107158 1.076422 10 H 2.418306 3.254925 3.469875 2.708544 2.120389 11 H 2.571946 3.407701 4.105753 3.376343 2.127976 12 H 1.074231 2.120252 2.708210 3.466324 3.254228 13 H 3.376452 2.128178 1.073946 2.571577 3.408352 14 H 2.708398 2.120345 1.074248 2.417074 3.254619 15 H 3.465486 3.252877 2.417302 1.074264 2.119988 16 H 4.106636 3.409793 2.571192 1.073932 2.128456 6 7 8 9 10 6 C 0.000000 7 H 2.571424 0.000000 8 H 3.338416 2.425809 0.000000 9 H 2.106957 3.727986 3.135966 0.000000 10 H 1.074219 2.976323 4.020734 3.048234 0.000000 11 H 1.073929 2.550498 3.723769 2.425544 1.808752 12 H 2.418938 1.808776 3.048211 4.021678 2.193409 13 H 4.106401 4.247601 2.425912 3.725038 4.445572 14 H 3.469750 3.762226 3.048253 4.020850 3.375431 15 H 2.707234 4.441153 4.020217 3.048172 2.561195 16 H 3.376605 4.955797 3.728427 2.426665 3.762173 11 12 13 14 15 11 H 0.000000 12 H 2.978810 0.000000 13 H 4.953865 3.762019 0.000000 14 H 4.444945 2.561970 1.808595 0.000000 15 H 3.761278 3.368153 2.978359 2.191704 0.000000 16 H 4.247712 4.442622 2.551583 2.975929 1.808634 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 1.069058 1.207136 -0.179558 2 6 0 1.389643 0.001850 0.414212 3 6 0 1.071144 -1.205429 -0.177333 4 6 0 -1.068184 -1.207142 -0.179511 5 6 0 -1.389827 -0.001791 0.414151 6 6 0 -1.071798 1.205271 -0.177544 7 1 0 1.273253 2.125423 0.338482 8 1 0 1.567532 0.003075 1.475842 9 1 0 -1.568429 -0.002855 1.475652 10 1 0 -1.098792 1.281238 -1.248733 11 1 0 -1.277239 2.122004 0.342761 12 1 0 1.094615 1.280769 -1.250958 13 1 0 1.277703 -2.122174 0.342544 14 1 0 1.098357 -1.281196 -1.248560 15 1 0 -1.093346 -1.279950 -1.251009 16 1 0 -1.273873 -2.125703 0.337471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352928 3.7584051 2.3803810 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 228.8310727895 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000007 0.000431 Ang= -0.05 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) = -231.602801829 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000109334 0.000224641 0.000013332 2 6 0.000023726 -0.000151668 -0.000205871 3 6 -0.000114384 0.000048309 0.000183903 4 6 0.000186001 0.000060675 -0.000029479 5 6 -0.000174218 -0.000186258 -0.000092387 6 6 -0.000071594 0.000193329 0.000147002 7 1 0.000057144 -0.000026783 -0.000054013 8 1 -0.000071027 -0.000063422 0.000048650 9 1 0.000095491 -0.000034766 -0.000063209 10 1 0.000064512 0.000004647 -0.000007457 11 1 -0.000074803 -0.000060825 0.000021601 12 1 -0.000024592 -0.000004060 0.000043055 13 1 0.000034267 -0.000022072 -0.000021219 14 1 0.000017532 0.000015039 -0.000036188 15 1 -0.000028470 0.000004706 0.000039604 16 1 -0.000028916 -0.000001493 0.000012680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224641 RMS 0.000092546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134632 RMS 0.000043931 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16070 0.00197 0.01358 0.01668 0.01942 Eigenvalues --- 0.02053 0.03658 0.04137 0.05307 0.05897 Eigenvalues --- 0.06294 0.06433 0.06648 0.06668 0.07151 Eigenvalues --- 0.07553 0.07912 0.08219 0.08298 0.08707 Eigenvalues --- 0.09602 0.09949 0.11855 0.14982 0.14987 Eigenvalues --- 0.15907 0.19260 0.23776 0.36030 0.36030 Eigenvalues --- 0.36032 0.36054 0.36058 0.36059 0.36093 Eigenvalues --- 0.36259 0.36369 0.36984 0.39351 0.39865 Eigenvalues --- 0.41578 0.489671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59883 -0.55998 -0.18162 -0.18138 0.17414 R13 D17 D20 A1 A25 1 0.17161 0.11229 0.10724 0.10535 0.10344 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06477 0.17414 -0.00024 -0.16070 2 R2 -0.57935 -0.55998 0.00004 0.00197 3 R3 0.00416 -0.00100 -0.00002 0.01358 4 R4 0.00346 0.00079 0.00002 0.01668 5 R5 -0.06484 -0.18138 0.00002 0.01942 6 R6 0.00000 0.02062 0.00001 0.02053 7 R7 0.57889 0.59883 0.00008 0.03658 8 R8 -0.00417 -0.00483 0.00000 0.04137 9 R9 -0.00347 -0.00476 -0.00001 0.05307 10 R10 -0.06434 -0.18162 -0.00007 0.05897 11 R11 -0.00347 -0.00472 -0.00001 0.06294 12 R12 -0.00417 -0.00463 0.00000 0.06433 13 R13 0.06431 0.17161 -0.00001 0.06648 14 R14 0.00000 0.02085 -0.00001 0.06668 15 R15 0.00346 0.00000 -0.00001 0.07151 16 R16 0.00416 -0.00117 -0.00002 0.07553 17 A1 0.10782 0.10535 0.00000 0.07912 18 A2 -0.05341 -0.05408 -0.00001 0.08219 19 A3 -0.02765 -0.01158 0.00000 0.08298 20 A4 0.05467 -0.03331 -0.00001 0.08707 21 A5 0.01696 0.07731 -0.00001 0.09602 22 A6 -0.01111 -0.00938 -0.00001 0.09949 23 A7 0.00009 -0.04459 0.00012 0.11855 24 A8 -0.00986 0.01887 0.00000 0.14982 25 A9 0.00971 0.02252 0.00000 0.14987 26 A10 -0.10746 -0.09332 -0.00001 0.15907 27 A11 0.05358 0.04652 0.00000 0.19260 28 A12 0.02783 0.02080 0.00023 0.23776 29 A13 -0.05473 -0.01955 0.00000 0.36030 30 A14 -0.01739 -0.03541 0.00000 0.36030 31 A15 0.01119 0.00861 0.00000 0.36032 32 A16 -0.10845 -0.08959 0.00000 0.36054 33 A17 -0.00027 -0.02817 0.00000 0.36058 34 A18 -0.03692 -0.01066 0.00000 0.36059 35 A19 0.01357 0.00597 0.00000 0.36093 36 A20 0.03886 0.04618 -0.00001 0.36259 37 A21 0.02396 0.01358 0.00000 0.36369 38 A22 -0.00017 -0.05070 -0.00012 0.36984 39 A23 0.01008 0.02992 -0.00001 0.39351 40 A24 -0.00997 0.02402 0.00007 0.39865 41 A25 0.10878 0.10344 0.00000 0.41578 42 A26 -0.00007 0.07387 -0.00007 0.48967 43 A27 0.03692 -0.02654 0.000001000.00000 44 A28 -0.01357 -0.01418 0.000001000.00000 45 A29 -0.03870 -0.05051 0.000001000.00000 46 A30 -0.02389 -0.01142 0.000001000.00000 47 D1 0.05414 0.06314 0.000001000.00000 48 D2 0.05234 0.06745 0.000001000.00000 49 D3 0.17251 0.06998 0.000001000.00000 50 D4 0.17071 0.07428 0.000001000.00000 51 D5 -0.02131 -0.08787 0.000001000.00000 52 D6 -0.02311 -0.08356 0.000001000.00000 53 D7 -0.00019 -0.00343 0.000001000.00000 54 D8 -0.00411 -0.02722 0.000001000.00000 55 D9 0.01599 -0.02911 0.000001000.00000 56 D10 -0.00710 0.02831 0.000001000.00000 57 D11 -0.01102 0.00453 0.000001000.00000 58 D12 0.00909 0.00264 0.000001000.00000 59 D13 -0.00611 0.02440 0.000001000.00000 60 D14 -0.01003 0.00062 0.000001000.00000 61 D15 0.01008 -0.00127 0.000001000.00000 62 D16 0.05489 0.04453 0.000001000.00000 63 D17 0.17302 0.11229 0.000001000.00000 64 D18 -0.02074 -0.04639 0.000001000.00000 65 D19 0.05272 0.03948 0.000001000.00000 66 D20 0.17085 0.10724 0.000001000.00000 67 D21 -0.02291 -0.05144 0.000001000.00000 68 D22 0.00000 -0.01165 0.000001000.00000 69 D23 -0.00400 -0.02850 0.000001000.00000 70 D24 0.01608 -0.02228 0.000001000.00000 71 D25 -0.00699 -0.00592 0.000001000.00000 72 D26 -0.01100 -0.02278 0.000001000.00000 73 D27 0.00908 -0.01655 0.000001000.00000 74 D28 -0.00607 -0.00754 0.000001000.00000 75 D29 -0.01007 -0.02439 0.000001000.00000 76 D30 0.01001 -0.01816 0.000001000.00000 77 D31 -0.05502 -0.02875 0.000001000.00000 78 D32 -0.05283 -0.04436 0.000001000.00000 79 D33 0.00548 0.05617 0.000001000.00000 80 D34 0.00767 0.04056 0.000001000.00000 81 D35 -0.15877 -0.08302 0.000001000.00000 82 D36 -0.15658 -0.09864 0.000001000.00000 83 D37 -0.05439 -0.06136 0.000001000.00000 84 D38 0.00603 0.08358 0.000001000.00000 85 D39 -0.15831 -0.07693 0.000001000.00000 86 D40 -0.05252 -0.04455 0.000001000.00000 87 D41 0.00790 0.10039 0.000001000.00000 88 D42 -0.15644 -0.06011 0.000001000.00000 RFO step: Lambda0=3.697649710D-07 Lambda=-1.77351612D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284777 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 -0.00013 0.00000 0.00004 0.00004 2.61036 R2 4.04563 0.00013 0.00000 -0.00179 -0.00179 4.04384 R3 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R4 2.03000 -0.00001 0.00000 -0.00003 -0.00003 2.02997 R5 2.61089 0.00004 0.00000 -0.00065 -0.00065 2.61024 R6 2.03416 -0.00007 0.00000 -0.00016 -0.00016 2.03400 R7 4.04275 -0.00008 0.00000 0.00129 0.00129 4.04404 R8 2.02946 0.00000 0.00000 -0.00004 -0.00004 2.02942 R9 2.03003 -0.00001 0.00000 -0.00005 -0.00005 2.02999 R10 2.61081 0.00005 0.00000 -0.00041 -0.00041 2.61040 R11 2.03006 -0.00001 0.00000 -0.00010 -0.00010 2.02996 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61045 -0.00013 0.00000 -0.00015 -0.00015 2.61030 R14 2.03414 -0.00006 0.00000 -0.00014 -0.00014 2.03401 R15 2.02998 -0.00001 0.00000 0.00001 0.00001 2.03000 R16 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 A1 1.80382 -0.00002 0.00000 0.00062 0.00061 1.80443 A2 2.08820 0.00001 0.00000 -0.00039 -0.00039 2.08780 A3 2.07489 -0.00001 0.00000 -0.00030 -0.00030 2.07459 A4 1.76240 0.00007 0.00000 0.00159 0.00159 1.76399 A5 1.59559 -0.00003 0.00000 -0.00030 -0.00030 1.59528 A6 2.00201 0.00000 0.00000 -0.00030 -0.00030 2.00171 A7 2.12340 0.00012 0.00000 0.00046 0.00045 2.12386 A8 2.05026 -0.00006 0.00000 -0.00041 -0.00041 2.04986 A9 2.05032 -0.00006 0.00000 -0.00039 -0.00039 2.04993 A10 1.80458 0.00000 0.00000 -0.00043 -0.00044 1.80415 A11 2.08783 0.00000 0.00000 0.00047 0.00047 2.08831 A12 2.07458 -0.00002 0.00000 -0.00035 -0.00035 2.07423 A13 1.76414 0.00003 0.00000 -0.00039 -0.00038 1.76376 A14 1.59506 0.00001 0.00000 0.00036 0.00036 1.59542 A15 2.00164 0.00000 0.00000 0.00010 0.00010 2.00175 A16 1.80459 -0.00001 0.00000 -0.00005 -0.00005 1.80454 A17 1.59529 0.00003 0.00000 -0.00053 -0.00053 1.59476 A18 1.76371 0.00003 0.00000 0.00047 0.00047 1.76418 A19 2.07404 -0.00001 0.00000 0.00049 0.00049 2.07453 A20 2.08838 0.00000 0.00000 -0.00039 -0.00039 2.08799 A21 2.00171 -0.00001 0.00000 -0.00004 -0.00004 2.00167 A22 2.12315 0.00013 0.00000 0.00057 0.00057 2.12372 A23 2.05049 -0.00007 0.00000 -0.00049 -0.00049 2.05000 A24 2.05043 -0.00007 0.00000 -0.00052 -0.00052 2.04991 A25 1.80430 -0.00003 0.00000 0.00003 0.00003 1.80433 A26 1.59493 -0.00003 0.00000 0.00071 0.00071 1.59564 A27 1.76299 0.00007 0.00000 0.00048 0.00048 1.76347 A28 2.07503 -0.00001 0.00000 -0.00084 -0.00084 2.07418 A29 2.08787 0.00002 0.00000 0.00041 0.00041 2.08828 A30 2.00198 -0.00001 0.00000 -0.00022 -0.00022 2.00176 D1 1.13166 -0.00005 0.00000 -0.00233 -0.00233 1.12933 D2 -1.63781 -0.00001 0.00000 -0.00121 -0.00121 -1.63902 D3 3.07101 0.00002 0.00000 -0.00011 -0.00011 3.07090 D4 0.30154 0.00006 0.00000 0.00102 0.00101 0.30256 D5 -0.59984 0.00001 0.00000 -0.00224 -0.00224 -0.60208 D6 2.91387 0.00005 0.00000 -0.00112 -0.00111 2.91276 D7 -0.00219 0.00000 0.00000 0.00440 0.00440 0.00221 D8 -2.09947 0.00003 0.00000 0.00507 0.00507 -2.09440 D9 2.16776 0.00004 0.00000 0.00507 0.00507 2.17283 D10 -2.17206 -0.00003 0.00000 0.00392 0.00392 -2.16814 D11 2.01385 0.00000 0.00000 0.00459 0.00459 2.01844 D12 -0.00211 0.00001 0.00000 0.00459 0.00459 0.00248 D13 2.09506 -0.00002 0.00000 0.00411 0.00411 2.09916 D14 -0.00222 0.00000 0.00000 0.00477 0.00477 0.00255 D15 -2.01818 0.00001 0.00000 0.00478 0.00478 -2.01341 D16 -1.12980 0.00003 0.00000 -0.00157 -0.00157 -1.13137 D17 -3.07169 0.00000 0.00000 -0.00101 -0.00101 -3.07270 D18 0.60143 0.00004 0.00000 -0.00152 -0.00152 0.59991 D19 1.63966 -0.00001 0.00000 -0.00270 -0.00270 1.63696 D20 -0.30223 -0.00004 0.00000 -0.00214 -0.00214 -0.30437 D21 -2.91230 0.00001 0.00000 -0.00264 -0.00264 -2.91494 D22 -0.00231 0.00001 0.00000 0.00449 0.00449 0.00217 D23 2.09409 0.00000 0.00000 0.00484 0.00484 2.09893 D24 -2.17324 0.00000 0.00000 0.00474 0.00474 -2.16851 D25 2.16819 0.00002 0.00000 0.00467 0.00467 2.17287 D26 -2.01859 0.00001 0.00000 0.00503 0.00503 -2.01356 D27 -0.00274 0.00001 0.00000 0.00492 0.00492 0.00219 D28 -2.09921 0.00002 0.00000 0.00482 0.00482 -2.09439 D29 -0.00280 0.00001 0.00000 0.00517 0.00517 0.00237 D30 2.01305 0.00001 0.00000 0.00507 0.00507 2.01811 D31 1.13172 -0.00003 0.00000 -0.00258 -0.00258 1.12913 D32 -1.63805 0.00001 0.00000 -0.00112 -0.00112 -1.63918 D33 -0.59962 -0.00005 0.00000 -0.00208 -0.00208 -0.60170 D34 2.91380 -0.00001 0.00000 -0.00063 -0.00062 2.91317 D35 3.07334 0.00000 0.00000 -0.00222 -0.00222 3.07112 D36 0.30357 0.00003 0.00000 -0.00076 -0.00076 0.30280 D37 -1.12933 0.00003 0.00000 -0.00189 -0.00189 -1.13122 D38 0.60173 -0.00002 0.00000 -0.00131 -0.00131 0.60042 D39 -3.06959 -0.00003 0.00000 -0.00271 -0.00271 -3.07230 D40 1.64046 0.00000 0.00000 -0.00334 -0.00334 1.63711 D41 -2.91168 -0.00006 0.00000 -0.00276 -0.00276 -2.91443 D42 -0.29981 -0.00007 0.00000 -0.00416 -0.00416 -0.30397 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.009260 0.001800 NO RMS Displacement 0.002848 0.001200 NO Predicted change in Energy=-7.018833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617752 0.585767 -2.655650 2 6 0 0.330128 1.060754 -1.770200 3 6 0 0.786558 0.294210 -0.715675 4 6 0 -0.952504 0.049238 0.507155 5 6 0 -1.929163 0.740137 -0.183471 6 6 0 -2.356600 0.336768 -1.433518 7 1 0 -0.997059 1.232428 -3.424598 8 1 0 0.448896 2.127941 -1.695820 9 1 0 -2.099690 1.766593 0.091912 10 1 0 -2.394150 -0.713860 -1.654276 11 1 0 -3.071294 0.933478 -1.968741 12 1 0 -0.613840 -0.458178 -2.908836 13 1 0 1.476356 0.718157 -0.010155 14 1 0 0.875895 -0.768115 -0.847731 15 1 0 -0.904107 -1.019196 0.406988 16 1 0 -0.598532 0.428068 1.447649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381344 0.000000 3 C 2.412590 1.381282 0.000000 4 C 3.225408 2.802615 2.140014 0.000000 5 C 2.802731 2.779370 2.803075 1.381364 0.000000 6 C 2.139907 2.802859 3.224368 2.412545 1.381314 7 H 1.073930 2.127893 3.376359 4.106166 3.408236 8 H 2.106493 1.076349 2.106482 3.337368 3.141395 9 H 3.337603 3.141606 3.339241 2.106602 1.076350 10 H 2.418134 3.253365 3.466133 2.707849 2.119808 11 H 2.571501 3.409588 4.106319 3.376568 2.128153 12 H 1.074216 2.120076 2.708719 3.470037 3.254788 13 H 3.376605 2.128138 1.073924 2.571852 3.409997 14 H 2.707868 2.119804 1.074223 2.418020 3.253369 15 H 3.469533 3.254178 2.417386 1.074210 2.120055 16 H 4.106373 3.408409 2.572229 1.073935 2.128031 6 7 8 9 10 6 C 0.000000 7 H 2.571956 0.000000 8 H 3.338849 2.425160 0.000000 9 H 2.106500 3.723838 3.133983 0.000000 10 H 1.074227 2.978917 4.020009 3.047709 0.000000 11 H 1.073924 2.551733 3.727327 2.425775 1.808629 12 H 2.417791 1.808595 3.047758 4.020180 2.192897 13 H 4.106456 4.247432 2.425826 3.727968 4.442367 14 H 3.465968 3.761698 3.047740 4.020171 3.368479 15 H 2.708475 4.445166 4.019563 3.047837 2.561692 16 H 3.376428 4.954251 3.723985 2.425520 3.761673 11 12 13 14 15 11 H 0.000000 12 H 2.976502 0.000000 13 H 4.956162 3.762318 0.000000 14 H 4.442114 2.561938 1.808616 0.000000 15 H 3.762144 3.375453 2.976408 2.192206 0.000000 16 H 4.247553 4.445743 2.552353 2.978851 1.808569 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 1.071226 1.205527 -0.177329 2 6 0 1.389611 -0.001618 0.413891 3 6 0 1.068787 -1.207061 -0.179335 4 6 0 -1.071226 -1.205522 -0.177336 5 6 0 -1.389757 0.001627 0.413845 6 6 0 -1.068680 1.207021 -0.179420 7 1 0 1.277542 2.122134 0.342854 8 1 0 1.566780 -0.002654 1.475558 9 1 0 -1.567198 0.002792 1.475468 10 1 0 -1.094266 1.280340 -1.250837 11 1 0 -1.274185 2.125290 0.338133 12 1 0 1.098629 1.281543 -1.248501 13 1 0 1.274555 -2.125294 0.338177 14 1 0 1.094183 -1.280390 -1.250752 15 1 0 -1.098021 -1.281348 -1.248531 16 1 0 -1.277792 -2.122259 0.342530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355766 3.7590352 2.3804614 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 228.8443206001 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000008 -0.000017 0.001030 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) = -231.602802217 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 -0.000104270 -0.000004187 -0.000066600 2 6 0.000069972 0.000086995 -0.000018212 3 6 0.000053993 -0.000024889 0.000062766 4 6 0.000046179 -0.000017717 0.000063237 5 6 -0.000021536 0.000053402 0.000072177 6 6 -0.000033516 -0.000004944 -0.000108740 7 1 0.000008407 -0.000019497 -0.000031534 8 1 -0.000002626 0.000018313 0.000014636 9 1 0.000013153 0.000018300 0.000001592 10 1 0.000001575 -0.000016832 -0.000032928 11 1 -0.000017304 -0.000004584 0.000009823 12 1 -0.000018829 -0.000026473 0.000013819 13 1 -0.000000357 0.000004926 0.000004107 14 1 0.000010828 -0.000025125 0.000013760 15 1 0.000000181 -0.000023726 -0.000007686 16 1 -0.000005851 -0.000013961 0.000009782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108740 RMS 0.000038462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150954 RMS 0.000028808 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 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15240 0.00311 0.01269 0.01644 0.02008 Eigenvalues --- 0.02582 0.03098 0.04142 0.05306 0.05730 Eigenvalues --- 0.06293 0.06439 0.06643 0.06658 0.07182 Eigenvalues --- 0.07523 0.07913 0.08235 0.08297 0.08706 Eigenvalues --- 0.09589 0.09984 0.11084 0.14976 0.14983 Eigenvalues --- 0.15905 0.19264 0.23093 0.36030 0.36030 Eigenvalues --- 0.36032 0.36054 0.36058 0.36059 0.36094 Eigenvalues --- 0.36261 0.36369 0.36851 0.39351 0.39832 Eigenvalues --- 0.41579 0.492711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58160 -0.57012 -0.18201 -0.18185 0.17235 R13 D5 D41 D17 A1 1 0.16956 -0.10389 0.10327 0.10293 0.10273 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06481 0.17235 0.00002 -0.15240 2 R2 -0.57914 -0.57012 -0.00003 0.00311 3 R3 0.00417 -0.00078 -0.00001 0.01269 4 R4 0.00347 0.00066 0.00000 0.01644 5 R5 -0.06479 -0.18185 -0.00001 0.02008 6 R6 0.00000 0.01981 0.00000 0.02582 7 R7 0.57913 0.58160 0.00004 0.03098 8 R8 -0.00417 -0.00531 0.00000 0.04142 9 R9 -0.00347 -0.00489 0.00000 0.05306 10 R10 -0.06434 -0.18201 -0.00002 0.05730 11 R11 -0.00347 -0.00485 0.00000 0.06293 12 R12 -0.00417 -0.00513 0.00001 0.06439 13 R13 0.06431 0.16956 0.00000 0.06643 14 R14 0.00000 0.01994 0.00000 0.06658 15 R15 0.00347 0.00005 0.00000 0.07182 16 R16 0.00417 -0.00101 -0.00002 0.07523 17 A1 0.10766 0.10273 -0.00001 0.07913 18 A2 -0.05356 -0.06117 -0.00003 0.08235 19 A3 -0.02781 -0.00178 0.00000 0.08297 20 A4 0.05472 -0.05268 0.00001 0.08706 21 A5 0.01719 0.08982 0.00000 0.09589 22 A6 -0.01120 -0.00661 -0.00001 0.09984 23 A7 -0.00013 -0.04485 0.00004 0.11084 24 A8 -0.00970 0.01418 0.00000 0.14976 25 A9 0.00983 0.02200 0.00000 0.14983 26 A10 -0.10766 -0.09484 -0.00001 0.15905 27 A11 0.05360 0.04857 0.00000 0.19264 28 A12 0.02772 0.01793 -0.00001 0.23093 29 A13 -0.05471 -0.01564 0.00000 0.36030 30 A14 -0.01718 -0.03949 0.00000 0.36030 31 A15 0.01119 0.01007 -0.00001 0.36032 32 A16 -0.10862 -0.09045 0.00001 0.36054 33 A17 -0.00010 -0.03421 0.00000 0.36058 34 A18 -0.03692 -0.00369 0.00000 0.36059 35 A19 0.01360 -0.00156 0.00000 0.36094 36 A20 0.03883 0.05191 0.00005 0.36261 37 A21 0.02394 0.01489 0.00000 0.36369 38 A22 0.00012 -0.05522 0.00004 0.36851 39 A23 0.00995 0.03326 0.00002 0.39351 40 A24 -0.01007 0.02368 -0.00001 0.39832 41 A25 0.10864 0.10117 0.00000 0.41579 42 A26 0.00008 0.08737 0.00025 0.49271 43 A27 0.03694 -0.04537 0.000001000.00000 44 A28 -0.01357 -0.01008 0.000001000.00000 45 A29 -0.03884 -0.05286 0.000001000.00000 46 A30 -0.02395 -0.00883 0.000001000.00000 47 D1 0.05450 0.06362 0.000001000.00000 48 D2 0.05250 0.08449 0.000001000.00000 49 D3 0.17274 0.04106 0.000001000.00000 50 D4 0.17075 0.06194 0.000001000.00000 51 D5 -0.02101 -0.10389 0.000001000.00000 52 D6 -0.02301 -0.08301 0.000001000.00000 53 D7 0.00001 0.00368 0.000001000.00000 54 D8 -0.00400 -0.02798 0.000001000.00000 55 D9 0.01610 -0.03337 0.000001000.00000 56 D10 -0.00703 0.05232 0.000001000.00000 57 D11 -0.01103 0.02066 0.000001000.00000 58 D12 0.00906 0.01527 0.000001000.00000 59 D13 -0.00605 0.04493 0.000001000.00000 60 D14 -0.01006 0.01327 0.000001000.00000 61 D15 0.01004 0.00789 0.000001000.00000 62 D16 0.05446 0.03991 0.000001000.00000 63 D17 0.17275 0.10293 0.000001000.00000 64 D18 -0.02103 -0.05767 0.000001000.00000 65 D19 0.05248 0.01744 0.000001000.00000 66 D20 0.17077 0.08046 0.000001000.00000 67 D21 -0.02301 -0.08014 0.000001000.00000 68 D22 -0.00018 -0.01151 0.000001000.00000 69 D23 -0.00407 -0.03803 0.000001000.00000 70 D24 0.01604 -0.03101 0.000001000.00000 71 D25 -0.00713 -0.00241 0.000001000.00000 72 D26 -0.01101 -0.02894 0.000001000.00000 73 D27 0.00910 -0.02192 0.000001000.00000 74 D28 -0.00616 -0.00298 0.000001000.00000 75 D29 -0.01005 -0.02951 0.000001000.00000 76 D30 0.01006 -0.02249 0.000001000.00000 77 D31 -0.05471 -0.02234 0.000001000.00000 78 D32 -0.05266 -0.03336 0.000001000.00000 79 D33 0.00574 0.07281 0.000001000.00000 80 D34 0.00779 0.06179 0.000001000.00000 81 D35 -0.15854 -0.06578 0.000001000.00000 82 D36 -0.15649 -0.07680 0.000001000.00000 83 D37 -0.05464 -0.07055 0.000001000.00000 84 D38 0.00577 0.09029 0.000001000.00000 85 D39 -0.15852 -0.06000 0.000001000.00000 86 D40 -0.05262 -0.05758 0.000001000.00000 87 D41 0.00779 0.10327 0.000001000.00000 88 D42 -0.15650 -0.04702 0.000001000.00000 RFO step: Lambda0=2.435720348D-09 Lambda=-4.72702881D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112563 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61036 0.00015 0.00000 0.00022 0.00022 2.61058 R2 4.04384 0.00000 0.00000 0.00031 0.00031 4.04415 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R5 2.61024 0.00011 0.00000 0.00031 0.00031 2.61055 R6 2.03400 0.00002 0.00000 0.00005 0.00005 2.03405 R7 4.04404 0.00002 0.00000 0.00015 0.00015 4.04419 R8 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R9 2.02999 0.00002 0.00000 0.00004 0.00004 2.03003 R10 2.61040 0.00009 0.00000 0.00017 0.00017 2.61057 R11 2.02996 0.00002 0.00000 0.00006 0.00006 2.03002 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61030 0.00014 0.00000 0.00026 0.00026 2.61057 R14 2.03401 0.00002 0.00000 0.00005 0.00005 2.03405 R15 2.03000 0.00002 0.00000 0.00004 0.00004 2.03004 R16 2.02942 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80443 0.00000 0.00000 -0.00006 -0.00006 1.80438 A2 2.08780 0.00000 0.00000 0.00034 0.00034 2.08814 A3 2.07459 0.00001 0.00000 -0.00020 -0.00020 2.07439 A4 1.76399 0.00002 0.00000 0.00005 0.00005 1.76404 A5 1.59528 -0.00002 0.00000 -0.00020 -0.00020 1.59508 A6 2.00171 -0.00001 0.00000 -0.00005 -0.00005 2.00166 A7 2.12386 0.00001 0.00000 -0.00008 -0.00008 2.12378 A8 2.04986 0.00000 0.00000 0.00011 0.00011 2.04997 A9 2.04993 -0.00001 0.00000 0.00003 0.00003 2.04995 A10 1.80415 0.00000 0.00000 0.00018 0.00018 1.80432 A11 2.08831 0.00000 0.00000 -0.00013 -0.00013 2.08818 A12 2.07423 0.00001 0.00000 0.00021 0.00021 2.07444 A13 1.76376 0.00000 0.00000 0.00004 0.00004 1.76380 A14 1.59542 -0.00001 0.00000 -0.00029 -0.00029 1.59513 A15 2.00175 0.00000 0.00000 -0.00005 -0.00005 2.00170 A16 1.80454 0.00000 0.00000 -0.00008 -0.00008 1.80445 A17 1.59476 0.00000 0.00000 0.00019 0.00019 1.59495 A18 1.76418 0.00001 0.00000 -0.00029 -0.00029 1.76389 A19 2.07453 0.00000 0.00000 0.00005 0.00005 2.07458 A20 2.08799 0.00000 0.00000 0.00004 0.00004 2.08803 A21 2.00167 0.00000 0.00000 0.00001 0.00001 2.00168 A22 2.12372 0.00002 0.00000 0.00010 0.00010 2.12382 A23 2.05000 -0.00001 0.00000 -0.00010 -0.00010 2.04990 A24 2.04991 0.00000 0.00000 0.00001 0.00001 2.04992 A25 1.80433 0.00000 0.00000 0.00008 0.00008 1.80441 A26 1.59564 -0.00002 0.00000 -0.00052 -0.00052 1.59512 A27 1.76347 0.00001 0.00000 0.00046 0.00046 1.76393 A28 2.07418 0.00001 0.00000 0.00020 0.00020 2.07438 A29 2.08828 0.00000 0.00000 -0.00014 -0.00014 2.08814 A30 2.00176 -0.00001 0.00000 -0.00009 -0.00009 2.00167 D1 1.12933 -0.00001 0.00000 0.00077 0.00077 1.13010 D2 -1.63902 0.00000 0.00000 0.00059 0.00059 -1.63842 D3 3.07090 0.00001 0.00000 0.00095 0.00095 3.07186 D4 0.30256 0.00002 0.00000 0.00077 0.00077 0.30333 D5 -0.60208 0.00001 0.00000 0.00111 0.00111 -0.60097 D6 2.91276 0.00002 0.00000 0.00093 0.00093 2.91369 D7 0.00221 -0.00001 0.00000 -0.00184 -0.00184 0.00038 D8 -2.09440 -0.00001 0.00000 -0.00191 -0.00191 -2.09631 D9 2.17283 0.00000 0.00000 -0.00176 -0.00176 2.17107 D10 -2.16814 -0.00002 0.00000 -0.00221 -0.00221 -2.17034 D11 2.01844 -0.00002 0.00000 -0.00228 -0.00228 2.01616 D12 0.00248 -0.00001 0.00000 -0.00213 -0.00213 0.00035 D13 2.09916 -0.00001 0.00000 -0.00211 -0.00211 2.09705 D14 0.00255 -0.00001 0.00000 -0.00219 -0.00219 0.00036 D15 -2.01341 0.00000 0.00000 -0.00204 -0.00204 -2.01544 D16 -1.13137 0.00001 0.00000 0.00085 0.00085 -1.13052 D17 -3.07270 0.00001 0.00000 0.00074 0.00074 -3.07196 D18 0.59991 0.00001 0.00000 0.00068 0.00068 0.60059 D19 1.63696 0.00001 0.00000 0.00105 0.00105 1.63801 D20 -0.30437 0.00000 0.00000 0.00094 0.00094 -0.30344 D21 -2.91494 0.00000 0.00000 0.00088 0.00088 -2.91406 D22 0.00217 0.00000 0.00000 -0.00166 -0.00166 0.00052 D23 2.09893 0.00000 0.00000 -0.00157 -0.00157 2.09736 D24 -2.16851 -0.00001 0.00000 -0.00154 -0.00154 -2.17005 D25 2.17287 0.00000 0.00000 -0.00171 -0.00171 2.17115 D26 -2.01356 0.00000 0.00000 -0.00162 -0.00162 -2.01518 D27 0.00219 0.00000 0.00000 -0.00160 -0.00160 0.00059 D28 -2.09439 -0.00001 0.00000 -0.00182 -0.00182 -2.09622 D29 0.00237 -0.00001 0.00000 -0.00173 -0.00173 0.00063 D30 2.01811 -0.00001 0.00000 -0.00171 -0.00171 2.01640 D31 1.12913 0.00000 0.00000 0.00074 0.00074 1.12987 D32 -1.63918 0.00000 0.00000 0.00072 0.00072 -1.63846 D33 -0.60170 0.00000 0.00000 0.00054 0.00054 -0.60116 D34 2.91317 0.00000 0.00000 0.00052 0.00053 2.91370 D35 3.07112 0.00001 0.00000 0.00033 0.00033 3.07145 D36 0.30280 0.00001 0.00000 0.00031 0.00031 0.30312 D37 -1.13122 0.00001 0.00000 0.00092 0.00092 -1.13030 D38 0.60042 -0.00001 0.00000 0.00043 0.00043 0.60085 D39 -3.07230 -0.00001 0.00000 0.00035 0.00035 -3.07195 D40 1.63711 0.00000 0.00000 0.00092 0.00092 1.63803 D41 -2.91443 -0.00001 0.00000 0.00042 0.00042 -2.91401 D42 -0.30397 -0.00001 0.00000 0.00035 0.00035 -0.30362 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003465 0.001800 NO RMS Displacement 0.001126 0.001200 YES Predicted change in Energy=-2.351521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617685 0.585049 -2.655711 2 6 0 0.330094 1.060926 -1.770452 3 6 0 0.786789 0.294981 -0.715395 4 6 0 -0.952513 0.048386 0.506903 5 6 0 -1.929121 0.740044 -0.183214 6 6 0 -2.356969 0.337637 -1.433584 7 1 0 -0.996793 1.230594 -3.425699 8 1 0 0.448675 2.128205 -1.696721 9 1 0 -2.099248 1.766393 0.092917 10 1 0 -2.395365 -0.712818 -1.655126 11 1 0 -3.071324 0.935226 -1.968294 12 1 0 -0.613866 -0.459295 -2.907381 13 1 0 1.475901 0.719852 -0.009747 14 1 0 0.877154 -0.767348 -0.846897 15 1 0 -0.904085 -1.019981 0.405702 16 1 0 -0.598501 0.426337 1.447734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.412781 1.381444 0.000000 4 C 3.225251 2.802974 2.140091 0.000000 5 C 2.803057 2.779630 2.803116 1.381454 0.000000 6 C 2.140074 2.803023 3.225032 2.412810 1.381453 7 H 1.073933 2.128205 3.376727 4.106694 3.409337 8 H 2.106684 1.076375 2.106664 3.338403 3.141912 9 H 3.338496 3.141899 3.338806 2.106640 1.076375 10 H 2.417803 3.253858 3.467687 2.708436 2.120075 11 H 2.572064 3.409485 4.106666 3.376750 2.128200 12 H 1.074247 2.120081 2.708426 3.468394 3.254135 13 H 3.376743 2.128212 1.073932 2.571962 3.409497 14 H 2.708381 2.120098 1.074246 2.417826 3.253903 15 H 3.468486 3.254078 2.417652 1.074242 2.120191 16 H 4.106558 3.409063 2.572043 1.073934 2.128134 6 7 8 9 10 6 C 0.000000 7 H 2.572154 0.000000 8 H 3.338715 2.425788 0.000000 9 H 2.106649 3.726009 3.134586 0.000000 10 H 1.074249 2.977882 4.020163 3.047922 0.000000 11 H 1.073932 2.552441 3.726573 2.425770 1.808603 12 H 2.417765 1.808594 3.047926 4.020179 2.192294 13 H 4.106616 4.247799 2.425805 3.726591 4.443705 14 H 3.467672 3.762136 3.047954 4.020207 3.371289 15 H 2.708685 4.444471 4.020103 3.047971 2.562280 16 H 3.376696 4.955382 3.725658 2.425597 3.762198 11 12 13 14 15 11 H 0.000000 12 H 2.977528 0.000000 13 H 4.955759 3.762153 0.000000 14 H 4.443734 2.561959 1.808614 0.000000 15 H 3.762395 3.372702 2.977239 2.192178 0.000000 16 H 4.247713 4.444278 2.552164 2.977881 1.808604 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 1.070334 1.206222 -0.178139 2 6 0 1.389766 -0.000355 0.413945 3 6 0 1.069783 -1.206559 -0.178568 4 6 0 -1.070308 -1.206225 -0.178156 5 6 0 -1.389864 0.000356 0.413843 6 6 0 -1.069740 1.206586 -0.178561 7 1 0 1.276625 2.123579 0.340737 8 1 0 1.567212 -0.000594 1.475592 9 1 0 -1.567374 0.000568 1.475480 10 1 0 -1.095648 1.281005 -1.249916 11 1 0 -1.275816 2.124212 0.339923 12 1 0 1.096646 1.281020 -1.249456 13 1 0 1.275728 -2.124220 0.339906 14 1 0 1.095706 -1.280939 -1.249922 15 1 0 -1.096472 -1.281275 -1.249453 16 1 0 -1.276436 -2.123502 0.340929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348500 3.7585433 2.3800810 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 228.8286419152 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000011 -0.000372 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) = -231.602802462 A.U. after 10 cycles NFock= 10 Conv=0.16D-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 -0.000012652 0.000000318 0.000023313 2 6 0.000030823 -0.000021112 -0.000015556 3 6 -0.000021793 0.000026351 -0.000000537 4 6 0.000005986 0.000023601 -0.000006201 5 6 -0.000000561 -0.000021077 0.000006577 6 6 0.000013756 0.000003339 -0.000002350 7 1 0.000008040 0.000001377 -0.000002189 8 1 -0.000014158 -0.000005630 0.000010148 9 1 0.000011675 -0.000001050 -0.000009278 10 1 -0.000000704 0.000001323 -0.000000531 11 1 -0.000005938 -0.000001267 0.000005384 12 1 -0.000001789 0.000000553 0.000001610 13 1 0.000009872 0.000000991 -0.000010469 14 1 0.000001625 0.000002236 -0.000004170 15 1 -0.000011301 0.000001666 -0.000006013 16 1 -0.000012883 -0.000011618 0.000010264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030823 RMS 0.000011499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026999 RMS 0.000005975 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 14 15 16 17 18 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 --- -0.14994 0.00225 0.01241 0.01632 0.01916 Eigenvalues --- 0.02235 0.03099 0.04145 0.05306 0.05810 Eigenvalues --- 0.06292 0.06427 0.06635 0.06658 0.07198 Eigenvalues --- 0.07554 0.07916 0.08254 0.08297 0.08707 Eigenvalues --- 0.09600 0.09986 0.11176 0.14976 0.14984 Eigenvalues --- 0.15902 0.19264 0.23092 0.36030 0.36030 Eigenvalues --- 0.36032 0.36055 0.36058 0.36059 0.36095 Eigenvalues --- 0.36276 0.36369 0.36855 0.39353 0.39818 Eigenvalues --- 0.41580 0.497601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60019 -0.55057 -0.18314 -0.18269 0.17156 R13 D41 A1 A25 D17 1 0.16865 0.10934 0.10076 0.09955 0.09919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06480 0.17156 0.00001 -0.14994 2 R2 -0.57913 -0.55057 -0.00001 0.00225 3 R3 0.00417 -0.00085 0.00000 0.01241 4 R4 0.00347 0.00102 0.00000 0.01632 5 R5 -0.06480 -0.18269 -0.00001 0.01916 6 R6 0.00000 0.01974 -0.00001 0.02235 7 R7 0.57915 0.60019 0.00000 0.03099 8 R8 -0.00417 -0.00556 0.00000 0.04145 9 R9 -0.00347 -0.00481 0.00000 0.05306 10 R10 -0.06433 -0.18314 0.00000 0.05810 11 R11 -0.00347 -0.00479 0.00000 0.06292 12 R12 -0.00417 -0.00545 0.00001 0.06427 13 R13 0.06433 0.16865 -0.00001 0.06635 14 R14 0.00000 0.01978 0.00001 0.06658 15 R15 0.00347 0.00042 0.00000 0.07198 16 R16 0.00417 -0.00111 0.00001 0.07554 17 A1 0.10764 0.10076 0.00000 0.07916 18 A2 -0.05359 -0.06117 0.00000 0.08254 19 A3 -0.02776 0.00028 0.00000 0.08297 20 A4 0.05471 -0.05320 0.00000 0.08707 21 A5 0.01720 0.08619 -0.00001 0.09600 22 A6 -0.01119 -0.00547 -0.00001 0.09986 23 A7 -0.00002 -0.04065 0.00002 0.11176 24 A8 -0.00975 0.01364 0.00000 0.14976 25 A9 0.00978 0.02222 0.00000 0.14984 26 A10 -0.10766 -0.09635 -0.00001 0.15902 27 A11 0.05358 0.04866 0.00000 0.19264 28 A12 0.02774 0.01985 0.00001 0.23092 29 A13 -0.05471 -0.01236 0.00000 0.36030 30 A14 -0.01717 -0.04735 0.00000 0.36030 31 A15 0.01118 0.01108 0.00000 0.36032 32 A16 -0.10863 -0.09211 0.00000 0.36055 33 A17 -0.00007 -0.04211 0.00000 0.36058 34 A18 -0.03694 -0.00073 0.00000 0.36059 35 A19 0.01358 0.00020 0.00000 0.36095 36 A20 0.03883 0.05242 0.00000 0.36276 37 A21 0.02393 0.01587 0.00000 0.36369 38 A22 0.00003 -0.05103 -0.00001 0.36855 39 A23 0.00999 0.03330 -0.00001 0.39353 40 A24 -0.01002 0.02322 -0.00001 0.39818 41 A25 0.10862 0.09955 0.00000 0.41580 42 A26 0.00009 0.08340 -0.00003 0.49760 43 A27 0.03694 -0.04588 0.000001000.00000 44 A28 -0.01358 -0.00791 0.000001000.00000 45 A29 -0.03885 -0.05301 0.000001000.00000 46 A30 -0.02394 -0.00772 0.000001000.00000 47 D1 0.05449 0.06566 0.000001000.00000 48 D2 0.05249 0.07484 0.000001000.00000 49 D3 0.17276 0.04110 0.000001000.00000 50 D4 0.17076 0.05028 0.000001000.00000 51 D5 -0.02101 -0.09698 0.000001000.00000 52 D6 -0.02300 -0.08780 0.000001000.00000 53 D7 -0.00006 0.00184 0.000001000.00000 54 D8 -0.00401 -0.03059 0.000001000.00000 55 D9 0.01610 -0.03620 0.000001000.00000 56 D10 -0.00708 0.05148 0.000001000.00000 57 D11 -0.01103 0.01904 0.000001000.00000 58 D12 0.00908 0.01344 0.000001000.00000 59 D13 -0.00611 0.04380 0.000001000.00000 60 D14 -0.01005 0.01136 0.000001000.00000 61 D15 0.01005 0.00576 0.000001000.00000 62 D16 0.05445 0.03924 0.000001000.00000 63 D17 0.17273 0.09919 0.000001000.00000 64 D18 -0.02104 -0.06797 0.000001000.00000 65 D19 0.05247 0.02832 0.000001000.00000 66 D20 0.17076 0.08826 0.000001000.00000 67 D21 -0.02301 -0.07889 0.000001000.00000 68 D22 -0.00010 -0.01292 0.000001000.00000 69 D23 -0.00403 -0.04020 0.000001000.00000 70 D24 0.01608 -0.03362 0.000001000.00000 71 D25 -0.00710 -0.00296 0.000001000.00000 72 D26 -0.01103 -0.03024 0.000001000.00000 73 D27 0.00908 -0.02366 0.000001000.00000 74 D28 -0.00612 -0.00388 0.000001000.00000 75 D29 -0.01005 -0.03116 0.000001000.00000 76 D30 0.01006 -0.02458 0.000001000.00000 77 D31 -0.05466 -0.02044 0.000001000.00000 78 D32 -0.05263 -0.04267 0.000001000.00000 79 D33 0.00577 0.08453 0.000001000.00000 80 D34 0.00780 0.06230 0.000001000.00000 81 D35 -0.15851 -0.06112 0.000001000.00000 82 D36 -0.15648 -0.08335 0.000001000.00000 83 D37 -0.05468 -0.07084 0.000001000.00000 84 D38 0.00575 0.08506 0.000001000.00000 85 D39 -0.15853 -0.05843 0.000001000.00000 86 D40 -0.05263 -0.04656 0.000001000.00000 87 D41 0.00779 0.10934 0.000001000.00000 88 D42 -0.15649 -0.03415 0.000001000.00000 RFO step: Lambda0=1.147612338D-09 Lambda=-4.10645929D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033946 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00001 0.00000 -0.00007 -0.00007 2.61051 R2 4.04415 -0.00001 0.00000 -0.00008 -0.00008 4.04407 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61055 -0.00003 0.00000 -0.00002 -0.00002 2.61053 R6 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R7 4.04419 0.00001 0.00000 -0.00021 -0.00021 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R10 2.61057 -0.00002 0.00000 -0.00003 -0.00003 2.61054 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61057 -0.00001 0.00000 -0.00005 -0.00005 2.61052 R14 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.03004 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 -0.00001 -0.00001 1.80437 A2 2.08814 -0.00001 0.00000 0.00002 0.00002 2.08816 A3 2.07439 0.00000 0.00000 -0.00004 -0.00004 2.07435 A4 1.76404 0.00000 0.00000 -0.00004 -0.00004 1.76399 A5 1.59508 0.00000 0.00000 0.00007 0.00007 1.59515 A6 2.00166 0.00000 0.00000 0.00001 0.00001 2.00167 A7 2.12378 0.00000 0.00000 -0.00004 -0.00004 2.12373 A8 2.04997 0.00000 0.00000 0.00000 0.00000 2.04996 A9 2.04995 0.00000 0.00000 -0.00001 -0.00001 2.04995 A10 1.80432 0.00000 0.00000 0.00007 0.00007 1.80439 A11 2.08818 0.00000 0.00000 -0.00005 -0.00005 2.08813 A12 2.07444 -0.00001 0.00000 -0.00006 -0.00006 2.07438 A13 1.76380 0.00001 0.00000 0.00016 0.00016 1.76396 A14 1.59513 0.00000 0.00000 0.00002 0.00002 1.59515 A15 2.00170 0.00000 0.00000 -0.00002 -0.00002 2.00168 A16 1.80445 0.00000 0.00000 -0.00004 -0.00004 1.80442 A17 1.59495 0.00001 0.00000 0.00018 0.00018 1.59513 A18 1.76389 0.00001 0.00000 0.00006 0.00006 1.76395 A19 2.07458 -0.00001 0.00000 -0.00014 -0.00014 2.07445 A20 2.08803 0.00000 0.00000 0.00005 0.00005 2.08808 A21 2.00168 0.00000 0.00000 -0.00001 -0.00001 2.00167 A22 2.12382 0.00001 0.00000 -0.00001 -0.00001 2.12381 A23 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A24 2.04992 0.00000 0.00000 -0.00001 -0.00001 2.04990 A25 1.80441 0.00000 0.00000 0.00000 0.00000 1.80441 A26 1.59512 0.00000 0.00000 -0.00002 -0.00002 1.59511 A27 1.76393 0.00001 0.00000 0.00008 0.00008 1.76402 A28 2.07438 0.00000 0.00000 0.00004 0.00004 2.07443 A29 2.08814 0.00000 0.00000 -0.00006 -0.00006 2.08808 A30 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 D1 1.13010 0.00000 0.00000 0.00022 0.00022 1.13032 D2 -1.63842 0.00000 0.00000 0.00038 0.00038 -1.63804 D3 3.07186 0.00000 0.00000 0.00017 0.00017 3.07203 D4 0.30333 0.00001 0.00000 0.00033 0.00033 0.30366 D5 -0.60097 0.00000 0.00000 0.00015 0.00015 -0.60082 D6 2.91369 0.00000 0.00000 0.00032 0.00032 2.91401 D7 0.00038 0.00000 0.00000 -0.00053 -0.00053 -0.00015 D8 -2.09631 0.00000 0.00000 -0.00057 -0.00057 -2.09688 D9 2.17107 0.00000 0.00000 -0.00057 -0.00057 2.17050 D10 -2.17034 0.00000 0.00000 -0.00053 -0.00053 -2.17088 D11 2.01616 0.00000 0.00000 -0.00057 -0.00057 2.01558 D12 0.00035 0.00000 0.00000 -0.00057 -0.00057 -0.00022 D13 2.09705 0.00000 0.00000 -0.00055 -0.00055 2.09650 D14 0.00036 0.00000 0.00000 -0.00059 -0.00059 -0.00023 D15 -2.01544 0.00000 0.00000 -0.00059 -0.00059 -2.01603 D16 -1.13052 0.00001 0.00000 0.00027 0.00027 -1.13025 D17 -3.07196 -0.00001 0.00000 0.00005 0.00005 -3.07192 D18 0.60059 0.00001 0.00000 0.00032 0.00032 0.60091 D19 1.63801 0.00000 0.00000 0.00011 0.00011 1.63812 D20 -0.30344 -0.00001 0.00000 -0.00011 -0.00011 -0.30355 D21 -2.91406 0.00000 0.00000 0.00016 0.00016 -2.91391 D22 0.00052 0.00000 0.00000 -0.00052 -0.00052 -0.00001 D23 2.09736 -0.00001 0.00000 -0.00062 -0.00062 2.09674 D24 -2.17005 0.00000 0.00000 -0.00059 -0.00059 -2.17064 D25 2.17115 0.00000 0.00000 -0.00048 -0.00048 2.17067 D26 -2.01518 -0.00001 0.00000 -0.00058 -0.00058 -2.01577 D27 0.00059 0.00000 0.00000 -0.00055 -0.00055 0.00004 D28 -2.09622 0.00000 0.00000 -0.00048 -0.00048 -2.09670 D29 0.00063 0.00000 0.00000 -0.00058 -0.00058 0.00005 D30 2.01640 0.00000 0.00000 -0.00054 -0.00054 2.01586 D31 1.12987 0.00000 0.00000 0.00029 0.00029 1.13016 D32 -1.63846 0.00000 0.00000 0.00038 0.00038 -1.63808 D33 -0.60116 0.00000 0.00000 0.00015 0.00015 -0.60101 D34 2.91370 0.00000 0.00000 0.00024 0.00024 2.91394 D35 3.07145 0.00001 0.00000 0.00036 0.00036 3.07181 D36 0.30312 0.00001 0.00000 0.00045 0.00045 0.30357 D37 -1.13030 0.00000 0.00000 0.00022 0.00022 -1.13007 D38 0.60085 0.00000 0.00000 0.00021 0.00021 0.60106 D39 -3.07195 0.00000 0.00000 0.00015 0.00015 -3.07180 D40 1.63803 0.00000 0.00000 0.00013 0.00013 1.63816 D41 -2.91401 0.00000 0.00000 0.00012 0.00012 -2.91390 D42 -0.30362 -0.00001 0.00000 0.00005 0.00005 -0.30357 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001143 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.995949D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 3.2261 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 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 1.5528 3.2261 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3831 64.1121 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6417 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8537 121.8227 109.9612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0718 98.0785 113.888 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3916 108.8385 115.0592 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6866 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6836 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4544 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4536 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3801 100.0 64.1121 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6437 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8566 109.9612 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0583 113.888 98.0785 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3944 115.0592 108.8385 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6889 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3876 100.0 64.1121 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.384 109.4122 108.8385 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0635 108.3445 98.0785 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8648 115.5429 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6353 115.3192 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.688 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6858 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4507 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4516 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3852 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3939 108.8385 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.066 98.0785 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8535 121.8227 115.5429 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6418 121.8675 115.3192 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6875 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7501 95.8716 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8747 -83.0466 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0045 179.1081 -125.2257 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3797 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.433 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9421 179.9897 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0215 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1098 -116.9816 -121.7602 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3931 121.5904 121.0626 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3515 -121.5904 -117.2213 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5172 121.4279 121.0185 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.02 0.0 3.8413 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.152 116.9816 117.7176 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0207 0.0 -4.0426 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4764 -121.4279 -121.2198 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7742 -114.6688 -95.8716 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0106 125.2257 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4114 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8508 64.2899 83.0466 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3856 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9635 -174.2691 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0296 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1702 121.7602 116.9816 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3347 -121.0626 -121.5904 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3979 117.2213 121.5904 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4615 -121.0185 -121.4279 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0337 -3.8413 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1043 -117.7176 -116.9816 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0363 4.0426 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5314 121.2198 121.4279 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7368 114.6688 95.8716 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8769 -64.2899 -83.0466 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4437 -2.6095 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9427 178.4318 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.981 -129.4206 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3674 51.6207 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7612 -95.8716 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4259 1.0921 2.6095 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0098 -179.1081 129.4206 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8523 83.0466 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9606 -179.9897 -178.4318 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3963 -0.1899 -51.6207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617685 0.585049 -2.655711 2 6 0 0.330094 1.060926 -1.770452 3 6 0 0.786789 0.294981 -0.715395 4 6 0 -0.952513 0.048386 0.506903 5 6 0 -1.929121 0.740044 -0.183214 6 6 0 -2.356969 0.337637 -1.433584 7 1 0 -0.996793 1.230594 -3.425699 8 1 0 0.448675 2.128205 -1.696721 9 1 0 -2.099248 1.766393 0.092917 10 1 0 -2.395365 -0.712818 -1.655126 11 1 0 -3.071324 0.935226 -1.968294 12 1 0 -0.613866 -0.459295 -2.907381 13 1 0 1.475901 0.719852 -0.009747 14 1 0 0.877154 -0.767348 -0.846897 15 1 0 -0.904085 -1.019981 0.405702 16 1 0 -0.598501 0.426337 1.447734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.412781 1.381444 0.000000 4 C 3.225251 2.802974 2.140091 0.000000 5 C 2.803057 2.779630 2.803116 1.381454 0.000000 6 C 2.140074 2.803023 3.225032 2.412810 1.381453 7 H 1.073933 2.128205 3.376727 4.106694 3.409337 8 H 2.106684 1.076375 2.106664 3.338403 3.141912 9 H 3.338496 3.141899 3.338806 2.106640 1.076375 10 H 2.417803 3.253858 3.467687 2.708436 2.120075 11 H 2.572064 3.409485 4.106666 3.376750 2.128200 12 H 1.074247 2.120081 2.708426 3.468394 3.254135 13 H 3.376743 2.128212 1.073932 2.571962 3.409497 14 H 2.708381 2.120098 1.074246 2.417826 3.253903 15 H 3.468486 3.254078 2.417652 1.074242 2.120191 16 H 4.106558 3.409063 2.572043 1.073934 2.128134 6 7 8 9 10 6 C 0.000000 7 H 2.572154 0.000000 8 H 3.338715 2.425788 0.000000 9 H 2.106649 3.726009 3.134586 0.000000 10 H 1.074249 2.977882 4.020163 3.047922 0.000000 11 H 1.073932 2.552441 3.726573 2.425770 1.808603 12 H 2.417765 1.808594 3.047926 4.020179 2.192294 13 H 4.106616 4.247799 2.425805 3.726591 4.443705 14 H 3.467672 3.762136 3.047954 4.020207 3.371289 15 H 2.708685 4.444471 4.020103 3.047971 2.562280 16 H 3.376696 4.955382 3.725658 2.425597 3.762198 11 12 13 14 15 11 H 0.000000 12 H 2.977528 0.000000 13 H 4.955759 3.762153 0.000000 14 H 4.443734 2.561959 1.808614 0.000000 15 H 3.762395 3.372702 2.977239 2.192178 0.000000 16 H 4.247713 4.444278 2.552164 2.977881 1.808604 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 1.070334 1.206222 -0.178139 2 6 0 1.389766 -0.000355 0.413945 3 6 0 1.069783 -1.206559 -0.178568 4 6 0 -1.070308 -1.206225 -0.178156 5 6 0 -1.389864 0.000356 0.413843 6 6 0 -1.069740 1.206586 -0.178561 7 1 0 1.276625 2.123579 0.340737 8 1 0 1.567212 -0.000594 1.475592 9 1 0 -1.567374 0.000568 1.475480 10 1 0 -1.095648 1.281005 -1.249916 11 1 0 -1.275816 2.124212 0.339923 12 1 0 1.096646 1.281020 -1.249456 13 1 0 1.275728 -2.124220 0.339906 14 1 0 1.095706 -1.280939 -1.249922 15 1 0 -1.096472 -1.281275 -1.249453 16 1 0 -1.276436 -2.123502 0.340929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348500 3.7585433 2.3800810 ********************************************************************** 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 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52289 -0.50444 -0.48518 Alpha occ. eigenvalues -- -0.47663 -0.31345 -0.29214 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26437 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35699 0.37641 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00485 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08303 1.09471 1.12981 1.16182 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25788 1.31744 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36837 1.37297 1.37361 1.40832 1.41335 Alpha virt. eigenvalues -- 1.43863 1.46686 1.47397 1.61229 1.78581 Alpha virt. eigenvalues -- 1.84866 1.86651 1.97387 2.11070 2.63460 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342088 0.439210 -0.105802 -0.020011 -0.032985 0.081208 2 C 0.439210 5.281952 0.439249 -0.032985 -0.086015 -0.032985 3 C -0.105802 0.439249 5.342091 0.081154 -0.032982 -0.020013 4 C -0.020011 -0.032985 0.081154 5.342091 0.439255 -0.105795 5 C -0.032985 -0.086015 -0.032982 0.439255 5.281954 0.439212 6 C 0.081208 -0.032985 -0.020013 -0.105795 0.439212 5.342055 7 H 0.392457 -0.044225 0.003246 0.000120 0.000417 -0.009489 8 H -0.043454 0.407753 -0.043458 0.000473 -0.000294 0.000474 9 H 0.000473 -0.000294 0.000474 -0.043465 0.407761 -0.043465 10 H -0.016282 -0.000076 0.000333 0.000912 -0.054306 0.395189 11 H -0.009495 0.000417 0.000120 0.003246 -0.044223 0.392454 12 H 0.395192 -0.054305 0.000910 0.000332 -0.000075 -0.016279 13 H 0.003246 -0.044223 0.392455 -0.009495 0.000417 0.000120 14 H 0.000912 -0.054302 0.395196 -0.016279 -0.000076 0.000333 15 H 0.000332 -0.000076 -0.016281 0.395188 -0.054280 0.000911 16 H 0.000120 0.000418 -0.009491 0.392456 -0.044237 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043454 0.000473 -0.016282 -0.009495 0.395192 2 C -0.044225 0.407753 -0.000294 -0.000076 0.000417 -0.054305 3 C 0.003246 -0.043458 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000473 -0.043465 0.000912 0.003246 0.000332 5 C 0.000417 -0.000294 0.407761 -0.054306 -0.044223 -0.000075 6 C -0.009489 0.000474 -0.043465 0.395189 0.392454 -0.016279 7 H 0.468338 -0.002369 -0.000007 0.000227 -0.000080 -0.023484 8 H -0.002369 0.469709 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469733 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477434 -0.023483 -0.001575 11 H -0.000080 -0.000007 -0.002369 -0.023483 0.468337 0.000226 12 H -0.023484 0.002373 -0.000006 -0.001575 0.000226 0.477420 13 H -0.000059 -0.002368 -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 0.002372 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000332 0.000120 2 C -0.044223 -0.054302 -0.000076 0.000418 3 C 0.392455 0.395196 -0.016281 -0.009491 4 C -0.009495 -0.016279 0.395188 0.392456 5 C 0.000417 -0.000076 -0.054280 -0.044237 6 C 0.000120 0.000333 0.000911 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002370 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468324 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477417 -0.001575 0.000227 15 H 0.000226 -0.001575 0.477393 -0.023484 16 H -0.000081 0.000227 -0.023484 0.468352 Mulliken charges: 1 1 C -0.427208 2 C -0.219512 3 C -0.427201 4 C -0.427197 5 C -0.219543 6 C -0.427177 7 H 0.214942 8 H 0.208772 9 H 0.208760 10 H 0.217619 11 H 0.214950 12 H 0.217629 13 H 0.214960 14 H 0.217622 15 H 0.217641 16 H 0.214943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005364 2 C -0.010740 3 C 0.005380 4 C 0.005387 5 C -0.010783 6 C 0.005392 Electronic spatial extent (au): = 587.8158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8232 YY= -35.7147 ZZ= -36.1428 XY= 0.0014 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9296 YY= 3.1789 ZZ= 2.7508 XY= 0.0014 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0004 ZZZ= -1.4133 XYY= 0.0008 XXY= 0.0018 XXZ= 2.2505 XZZ= 0.0004 YZZ= -0.0009 YYZ= 1.4207 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2020 YYYY= -307.7804 ZZZZ= -89.1386 XXXY= 0.0103 XXXZ= -0.0020 YYYX= -0.0012 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= 0.0007 XXYY= -116.4832 XXZZ= -75.9977 YYZZ= -68.2301 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0035 N-N= 2.288286419152D+02 E-N=-9.960027476849D+02 KE= 2.312133651081D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RHF|3-21G|C6H10|ALN09|28-Nov-2013|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||boat_QST2fail||0,1|C,-0. 6176849353,0.585049016,-2.6557108381|C,0.3300938456,1.0609263582,-1.77 04524278|C,0.7867885618,0.2949814574,-0.7153946193|C,-0.9525129555,0.0 483864584,0.5069028736|C,-1.9291205247,0.7400441629,-0.1832141666|C,-2 .3569692777,0.3376367124,-1.4335842882|H,-0.9967926294,1.2305944352,-3 .4256989002|H,0.4486753989,2.1282054152,-1.6967212219|H,-2.0992482514, 1.7663927218,0.0929169913|H,-2.3953646244,-0.7128181399,-1.6551263877| H,-3.0713242984,0.9352259561,-1.9682936745|H,-0.613866221,-0.459295196 8,-2.9073812938|H,1.4759008527,0.7198523177,-0.00974739|H,0.8771541433 ,-0.7673484338,-0.8468974995|H,-0.9040854393,-1.0199810568,0.405702462 2|H,-0.5985006054,0.4263372759,1.4477337005||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6028025|RMSD=1.598e-009|RMSF=1.150e-005|Dipole=0.001 6581,-0.0613974,-0.0102935|Quadrupole=-2.1097367,1.9637394,0.1459974,- 0.6278249,3.1444448,0.3947183|PG=C01 [X(C6H10)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 2 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 17:38:27 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.chk" ------------- boat_QST2fail ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6176849353,0.585049016,-2.6557108381 C,0,0.3300938456,1.0609263582,-1.7704524278 C,0,0.7867885618,0.2949814574,-0.7153946193 C,0,-0.9525129555,0.0483864584,0.5069028736 C,0,-1.9291205247,0.7400441629,-0.1832141666 C,0,-2.3569692777,0.3376367124,-1.4335842882 H,0,-0.9967926294,1.2305944352,-3.4256989002 H,0,0.4486753989,2.1282054152,-1.6967212219 H,0,-2.0992482514,1.7663927218,0.0929169913 H,0,-2.3953646244,-0.7128181399,-1.6551263877 H,0,-3.0713242984,0.9352259561,-1.9682936745 H,0,-0.613866221,-0.4592951968,-2.9073812938 H,0,1.4759008527,0.7198523177,-0.00974739 H,0,0.8771541433,-0.7673484338,-0.8468974995 H,0,-0.9040854393,-1.0199810568,0.4057024622 H,0,-0.5985006054,0.4263372759,1.4477337005 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 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) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 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) 103.3831 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6417 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8537 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0718 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3916 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6866 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6836 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4544 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4536 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3801 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6437 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8566 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0583 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3944 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6889 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3876 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.384 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0635 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8648 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6353 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.688 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6858 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4507 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4516 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3852 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3939 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.066 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8535 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6418 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6875 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7501 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8747 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0045 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3797 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.433 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9421 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0215 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1098 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3931 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3515 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5172 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.02 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.152 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0207 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4764 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7742 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0106 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4114 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8508 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3856 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9635 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0296 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1702 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3347 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3979 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4615 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0337 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1043 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0363 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5314 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7368 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8769 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4437 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9427 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.981 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3674 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7612 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4259 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0098 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8523 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9606 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617685 0.585049 -2.655711 2 6 0 0.330094 1.060926 -1.770452 3 6 0 0.786789 0.294981 -0.715395 4 6 0 -0.952513 0.048386 0.506903 5 6 0 -1.929121 0.740044 -0.183214 6 6 0 -2.356969 0.337637 -1.433584 7 1 0 -0.996793 1.230594 -3.425699 8 1 0 0.448675 2.128205 -1.696721 9 1 0 -2.099248 1.766393 0.092917 10 1 0 -2.395365 -0.712818 -1.655126 11 1 0 -3.071324 0.935226 -1.968294 12 1 0 -0.613866 -0.459295 -2.907381 13 1 0 1.475901 0.719852 -0.009747 14 1 0 0.877154 -0.767348 -0.846897 15 1 0 -0.904085 -1.019981 0.405702 16 1 0 -0.598501 0.426337 1.447734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.412781 1.381444 0.000000 4 C 3.225251 2.802974 2.140091 0.000000 5 C 2.803057 2.779630 2.803116 1.381454 0.000000 6 C 2.140074 2.803023 3.225032 2.412810 1.381453 7 H 1.073933 2.128205 3.376727 4.106694 3.409337 8 H 2.106684 1.076375 2.106664 3.338403 3.141912 9 H 3.338496 3.141899 3.338806 2.106640 1.076375 10 H 2.417803 3.253858 3.467687 2.708436 2.120075 11 H 2.572064 3.409485 4.106666 3.376750 2.128200 12 H 1.074247 2.120081 2.708426 3.468394 3.254135 13 H 3.376743 2.128212 1.073932 2.571962 3.409497 14 H 2.708381 2.120098 1.074246 2.417826 3.253903 15 H 3.468486 3.254078 2.417652 1.074242 2.120191 16 H 4.106558 3.409063 2.572043 1.073934 2.128134 6 7 8 9 10 6 C 0.000000 7 H 2.572154 0.000000 8 H 3.338715 2.425788 0.000000 9 H 2.106649 3.726009 3.134586 0.000000 10 H 1.074249 2.977882 4.020163 3.047922 0.000000 11 H 1.073932 2.552441 3.726573 2.425770 1.808603 12 H 2.417765 1.808594 3.047926 4.020179 2.192294 13 H 4.106616 4.247799 2.425805 3.726591 4.443705 14 H 3.467672 3.762136 3.047954 4.020207 3.371289 15 H 2.708685 4.444471 4.020103 3.047971 2.562280 16 H 3.376696 4.955382 3.725658 2.425597 3.762198 11 12 13 14 15 11 H 0.000000 12 H 2.977528 0.000000 13 H 4.955759 3.762153 0.000000 14 H 4.443734 2.561959 1.808614 0.000000 15 H 3.762395 3.372702 2.977239 2.192178 0.000000 16 H 4.247713 4.444278 2.552164 2.977881 1.808604 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 1.070334 1.206222 -0.178139 2 6 0 1.389766 -0.000355 0.413945 3 6 0 1.069783 -1.206559 -0.178568 4 6 0 -1.070308 -1.206225 -0.178156 5 6 0 -1.389864 0.000356 0.413843 6 6 0 -1.069740 1.206586 -0.178561 7 1 0 1.276625 2.123579 0.340737 8 1 0 1.567212 -0.000594 1.475592 9 1 0 -1.567374 0.000568 1.475480 10 1 0 -1.095648 1.281005 -1.249916 11 1 0 -1.275816 2.124212 0.339923 12 1 0 1.096646 1.281020 -1.249456 13 1 0 1.275728 -2.124220 0.339906 14 1 0 1.095706 -1.280939 -1.249922 15 1 0 -1.096472 -1.281275 -1.249453 16 1 0 -1.276436 -2.123502 0.340929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348500 3.7585433 2.3800810 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 228.8286419152 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\New folder\Transition Structures\Boat\boat_QST2boatlike.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) = -231.602802462 A.U. after 1 cycles NFock= 1 Conv=0.33D-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= 8.24D-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= 5.65D-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= 7.17D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-14 4.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 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 9.92D-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. 26 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= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52289 -0.50444 -0.48518 Alpha occ. eigenvalues -- -0.47663 -0.31345 -0.29214 Alpha virt. eigenvalues -- 0.14565 0.17065 0.26437 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35699 0.37641 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00485 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08303 1.09471 1.12981 1.16182 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25788 1.31744 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36837 1.37297 1.37361 1.40832 1.41335 Alpha virt. eigenvalues -- 1.43863 1.46686 1.47397 1.61229 1.78581 Alpha virt. eigenvalues -- 1.84866 1.86651 1.97387 2.11070 2.63460 Alpha virt. eigenvalues -- 2.69565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342088 0.439210 -0.105802 -0.020011 -0.032985 0.081208 2 C 0.439210 5.281952 0.439249 -0.032985 -0.086015 -0.032985 3 C -0.105802 0.439249 5.342091 0.081154 -0.032982 -0.020013 4 C -0.020011 -0.032985 0.081154 5.342091 0.439255 -0.105795 5 C -0.032985 -0.086015 -0.032982 0.439255 5.281954 0.439212 6 C 0.081208 -0.032985 -0.020013 -0.105795 0.439212 5.342055 7 H 0.392457 -0.044225 0.003246 0.000120 0.000417 -0.009489 8 H -0.043454 0.407753 -0.043458 0.000473 -0.000294 0.000474 9 H 0.000473 -0.000294 0.000474 -0.043465 0.407761 -0.043465 10 H -0.016282 -0.000076 0.000333 0.000912 -0.054306 0.395189 11 H -0.009495 0.000417 0.000120 0.003246 -0.044223 0.392454 12 H 0.395192 -0.054305 0.000910 0.000332 -0.000075 -0.016279 13 H 0.003246 -0.044223 0.392455 -0.009495 0.000417 0.000120 14 H 0.000912 -0.054302 0.395196 -0.016279 -0.000076 0.000333 15 H 0.000332 -0.000076 -0.016281 0.395188 -0.054280 0.000911 16 H 0.000120 0.000418 -0.009491 0.392456 -0.044237 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043454 0.000473 -0.016282 -0.009495 0.395192 2 C -0.044225 0.407753 -0.000294 -0.000076 0.000417 -0.054305 3 C 0.003246 -0.043458 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000473 -0.043465 0.000912 0.003246 0.000332 5 C 0.000417 -0.000294 0.407761 -0.054306 -0.044223 -0.000075 6 C -0.009489 0.000474 -0.043465 0.395189 0.392454 -0.016279 7 H 0.468338 -0.002369 -0.000007 0.000227 -0.000080 -0.023484 8 H -0.002369 0.469709 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469733 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477434 -0.023483 -0.001575 11 H -0.000080 -0.000007 -0.002369 -0.023483 0.468337 0.000226 12 H -0.023484 0.002373 -0.000006 -0.001575 0.000226 0.477420 13 H -0.000059 -0.002368 -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 0.002372 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000332 0.000120 2 C -0.044223 -0.054302 -0.000076 0.000418 3 C 0.392455 0.395196 -0.016281 -0.009491 4 C -0.009495 -0.016279 0.395188 0.392456 5 C 0.000417 -0.000076 -0.054280 -0.044237 6 C 0.000120 0.000333 0.000911 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002370 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468324 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477416 -0.001575 0.000227 15 H 0.000226 -0.001575 0.477393 -0.023484 16 H -0.000081 0.000227 -0.023484 0.468352 Mulliken charges: 1 1 C -0.427208 2 C -0.219512 3 C -0.427201 4 C -0.427197 5 C -0.219543 6 C -0.427177 7 H 0.214942 8 H 0.208772 9 H 0.208760 10 H 0.217619 11 H 0.214950 12 H 0.217629 13 H 0.214960 14 H 0.217622 15 H 0.217641 16 H 0.214943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005364 2 C -0.010740 3 C 0.005380 4 C 0.005387 5 C -0.010783 6 C 0.005392 APT charges: 1 1 C 0.064307 2 C -0.168802 3 C 0.064337 4 C 0.064337 5 C -0.168866 6 C 0.064453 7 H 0.004913 8 H 0.022896 9 H 0.022888 10 H 0.003671 11 H 0.004915 12 H 0.003689 13 H 0.004950 14 H 0.003692 15 H 0.003713 16 H 0.004907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072908 2 C -0.145905 3 C 0.072979 4 C 0.072957 5 C -0.145977 6 C 0.073039 Electronic spatial extent (au): = 587.8158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8232 YY= -35.7147 ZZ= -36.1428 XY= 0.0014 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9296 YY= 3.1789 ZZ= 2.7508 XY= 0.0014 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0004 ZZZ= -1.4133 XYY= 0.0008 XXY= 0.0018 XXZ= 2.2505 XZZ= 0.0004 YZZ= -0.0009 YYZ= 1.4207 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2020 YYYY= -307.7804 ZZZZ= -89.1386 XXXY= 0.0103 XXXZ= -0.0020 YYYX= -0.0012 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= 0.0007 XXYY= -116.4832 XXZZ= -75.9977 YYZZ= -68.2301 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0035 N-N= 2.288286419152D+02 E-N=-9.960027477211D+02 KE= 2.312133651213D+02 Exact polarizability: 63.752 0.004 74.240 -0.001 0.001 50.334 Approx polarizability: 59.559 0.004 74.162 -0.001 0.001 47.594 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 --- -839.9616 -0.0007 0.0002 0.0003 1.4628 2.5551 Low frequencies --- 3.8742 155.2938 381.9669 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2430652 1.1558469 0.3269347 Diagonal vibrational hyperpolarizability: -0.0153556 0.0036465 0.5274811 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 -- -839.9616 155.2938 381.9669 Red. masses -- 8.4514 2.2250 5.3926 Frc consts -- 3.5132 0.0316 0.4636 IR Inten -- 1.6118 0.0000 0.0608 Raman Activ -- 27.0111 0.1943 42.1491 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 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 -- 395.2091 441.8707 459.2673 Red. masses -- 4.5462 2.1411 2.1526 Frc consts -- 0.4184 0.2463 0.2675 IR Inten -- 0.0000 12.2021 0.0123 Raman Activ -- 21.0901 18.1862 1.7864 Depolar (P) -- 0.7500 0.7500 0.1174 Depolar (U) -- 0.8571 0.8571 0.2101 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 0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.11 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 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 -0.13 0.00 -0.13 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 0.12 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.46 0.00 -0.18 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.17 0.23 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.15 12 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.18 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.12 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.18 0.06 15 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.17 -0.23 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.15 7 8 9 A A A Frequencies -- 459.7803 494.2062 858.4724 Red. masses -- 1.7190 1.8143 1.4368 Frc consts -- 0.2141 0.2611 0.6239 IR Inten -- 2.7646 0.0415 0.1270 Raman Activ -- 0.6469 8.2062 5.1442 Depolar (P) -- 0.7411 0.1986 0.7303 Depolar (U) -- 0.8513 0.3314 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.02 0.00 0.13 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.02 -0.08 0.02 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.04 0.00 -0.11 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 -0.04 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.11 0.00 0.11 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.15 0.00 -0.09 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.10 0.35 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.04 -0.04 0.27 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.08 -0.37 -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 -0.08 0.37 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.10 -0.35 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.04 0.04 0.27 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.3763 872.0826 886.0971 Red. masses -- 1.2604 1.4578 1.0880 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8325 71.7540 7.4400 Raman Activ -- 1.1306 6.2490 0.6306 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 -- 981.2332 1085.2077 1105.8418 Red. masses -- 1.2294 1.0423 1.8281 Frc consts -- 0.6974 0.7232 1.3171 IR Inten -- 0.0000 0.0000 2.6462 Raman Activ -- 0.7770 3.8265 7.1344 Depolar (P) -- 0.7500 0.7500 0.0485 Depolar (U) -- 0.8571 0.8571 0.0926 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 -- 1119.2795 1131.1235 1160.6672 Red. masses -- 1.0767 1.9133 1.2593 Frc consts -- 0.7947 1.4423 0.9995 IR Inten -- 0.2043 26.4587 0.1537 Raman Activ -- 0.0001 0.1127 19.3169 Depolar (P) -- 0.7487 0.7500 0.3196 Depolar (U) -- 0.8563 0.8571 0.4843 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 -- 1162.5672 1188.1895 1198.1224 Red. masses -- 1.2211 1.2189 1.2364 Frc consts -- 0.9723 1.0139 1.0457 IR Inten -- 31.5247 0.0000 0.0000 Raman Activ -- 2.9791 5.4242 6.9370 Depolar (P) -- 0.7500 0.1502 0.7500 Depolar (U) -- 0.8571 0.2612 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 0.06 -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 -- 1218.4398 1396.5193 1403.0866 Red. masses -- 1.2707 1.4489 2.0927 Frc consts -- 1.1115 1.6648 2.4273 IR Inten -- 20.3800 3.5339 2.1067 Raman Activ -- 3.2390 7.0391 2.6124 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 -0.19 -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 -- 1417.6464 1423.5790 1583.0187 Red. masses -- 1.8757 1.3468 1.3352 Frc consts -- 2.2210 1.6081 1.9714 IR Inten -- 0.1058 0.0000 10.4176 Raman Activ -- 9.9343 8.8767 0.0173 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 0.03 0.20 -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 -0.03 -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 -- 1599.7581 1671.4416 1687.0631 Red. masses -- 1.1983 1.2691 1.5065 Frc consts -- 1.8068 2.0889 2.5262 IR Inten -- 0.0000 0.5768 0.0598 Raman Activ -- 9.3403 3.5385 23.4242 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 0.02 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.08 0.02 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 -0.07 0.26 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 -0.33 -0.05 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.07 0.26 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.09 -0.33 -0.05 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.08 -0.28 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.10 -0.35 0.05 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.10 -0.35 0.05 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.08 -0.28 31 32 33 A A A Frequencies -- 1687.1572 1747.5531 3301.9943 Red. masses -- 1.2402 2.8544 1.0710 Frc consts -- 2.0800 5.1360 6.8800 IR Inten -- 8.4590 0.0000 0.4029 Raman Activ -- 10.5389 22.2709 20.6715 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.00 -0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 -0.01 0.16 -0.34 -0.01 0.00 0.20 0.05 0.22 0.13 8 1 0.00 -0.01 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.01 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 -0.07 0.33 0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 11 1 0.01 0.16 -0.34 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.07 0.33 0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 -0.01 -0.15 -0.32 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.06 -0.31 0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 -0.06 -0.31 0.06 0.01 0.30 -0.08 0.00 0.01 0.19 16 1 0.01 -0.15 -0.32 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8558 3307.2794 3308.9525 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8062 6.9703 6.9371 IR Inten -- 0.0002 27.4403 31.0876 Raman Activ -- 26.9540 77.6573 2.1534 Depolar (P) -- 0.7500 0.7005 0.7500 Depolar (U) -- 0.8571 0.8239 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 0.00 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 -- 3317.4913 3324.6214 3379.7932 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9316 7.5045 IR Inten -- 30.9290 1.1172 0.0000 Raman Activ -- 0.2711 361.8239 23.4905 Depolar (P) -- 0.7455 0.0785 0.7500 Depolar (U) -- 0.8542 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 -- 3383.8903 3396.8344 3403.6560 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5799 12.5607 40.0888 Raman Activ -- 36.0603 92.0923 97.7689 Depolar (P) -- 0.7500 0.7500 0.6035 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 -- 397.97153 480.17039 758.26883 X 1.00000 0.00010 -0.00001 Y -0.00010 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18038 0.11423 Rotational constants (GHZ): 4.53485 3.75854 2.38008 1 imaginary frequencies ignored. Zero-point vibrational energy 398742.2 (Joules/Mol) 95.30167 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.43 549.56 568.62 635.75 660.78 (Kelvin) 661.52 711.05 1235.15 1245.08 1254.73 1274.89 1411.77 1561.37 1591.06 1610.39 1627.43 1669.94 1672.67 1709.54 1723.83 1753.06 2009.28 2018.73 2039.67 2048.21 2277.61 2301.69 2404.83 2427.30 2427.44 2514.34 4750.83 4752.07 4758.43 4760.84 4773.12 4783.38 4862.76 4868.66 4887.28 4897.10 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 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 0.257877D-56 -56.588588 -130.300039 Total V=0 0.185326D+14 13.267935 30.550550 Vib (Bot) 0.647490D-69 -69.188767 -159.313024 Vib (Bot) 1 0.130368D+01 0.115172 0.265194 Vib (Bot) 2 0.472702D+00 -0.325412 -0.749290 Vib (Bot) 3 0.452569D+00 -0.344316 -0.792816 Vib (Bot) 4 0.390643D+00 -0.408220 -0.939962 Vib (Bot) 5 0.370571D+00 -0.431129 -0.992710 Vib (Bot) 6 0.370001D+00 -0.431798 -0.994251 Vib (Bot) 7 0.334266D+00 -0.475908 -1.095818 Vib (V=0) 0.465325D+01 0.667756 1.537566 Vib (V=0) 1 0.189628D+01 0.277902 0.639893 Vib (V=0) 2 0.118808D+01 0.074844 0.172334 Vib (V=0) 3 0.117440D+01 0.069817 0.160759 Vib (V=0) 4 0.113451D+01 0.054808 0.126200 Vib (V=0) 5 0.112235D+01 0.050129 0.115427 Vib (V=0) 6 0.112201D+01 0.049998 0.115125 Vib (V=0) 7 0.110144D+01 0.041962 0.096621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136264D+06 5.134382 11.822351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012651 0.000000319 0.000023314 2 6 0.000030824 -0.000021113 -0.000015559 3 6 -0.000021795 0.000026349 -0.000000535 4 6 0.000005986 0.000023601 -0.000006201 5 6 -0.000000561 -0.000021075 0.000006573 6 6 0.000013754 0.000003338 -0.000002347 7 1 0.000008040 0.000001378 -0.000002189 8 1 -0.000014158 -0.000005628 0.000010148 9 1 0.000011676 -0.000001051 -0.000009278 10 1 -0.000000704 0.000001323 -0.000000532 11 1 -0.000005937 -0.000001268 0.000005384 12 1 -0.000001788 0.000000552 0.000001610 13 1 0.000009873 0.000000992 -0.000010469 14 1 0.000001625 0.000002236 -0.000004171 15 1 -0.000011301 0.000001666 -0.000006013 16 1 -0.000012882 -0.000011618 0.000010264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030824 RMS 0.000011499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026998 RMS 0.000005975 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 --- -0.07802 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04921 0.04996 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06645 0.06912 0.07536 Eigenvalues --- 0.08518 0.08740 0.10153 0.13075 0.13197 Eigenvalues --- 0.14246 0.16301 0.22099 0.38559 0.38611 Eigenvalues --- 0.38963 0.39088 0.39275 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48018 Eigenvalues --- 0.48502 0.57775 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.55522 -0.55515 -0.14998 -0.14998 0.14997 R5 D34 D6 D41 D21 1 0.14997 -0.11752 0.11747 -0.11744 0.11742 Angle between quadratic step and forces= 66.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029997 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00001 0.00000 -0.00003 -0.00003 2.61055 R2 4.04415 -0.00001 0.00000 -0.00017 -0.00017 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61055 -0.00003 0.00000 0.00000 0.00000 2.61055 R6 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R7 4.04419 0.00001 0.00000 -0.00020 -0.00020 4.04398 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61057 -0.00002 0.00000 -0.00002 -0.00002 2.61055 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61057 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R14 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80438 0.00000 0.00000 0.00004 0.00004 1.80442 A2 2.08814 -0.00001 0.00000 -0.00004 -0.00004 2.08810 A3 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A5 1.59508 0.00000 0.00000 0.00004 0.00004 1.59512 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A8 2.04997 0.00000 0.00000 -0.00007 -0.00007 2.04989 A9 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04989 A10 1.80432 0.00000 0.00000 0.00009 0.00009 1.80442 A11 2.08818 0.00000 0.00000 -0.00008 -0.00008 2.08810 A12 2.07444 -0.00001 0.00000 -0.00005 -0.00005 2.07439 A13 1.76380 0.00001 0.00000 0.00026 0.00026 1.76406 A14 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A15 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A16 1.80445 0.00000 0.00000 -0.00004 -0.00004 1.80442 A17 1.59495 0.00001 0.00000 0.00017 0.00017 1.59512 A18 1.76389 0.00001 0.00000 0.00017 0.00017 1.76406 A19 2.07458 -0.00001 0.00000 -0.00020 -0.00020 2.07439 A20 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A21 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A22 2.12382 0.00001 0.00000 -0.00003 -0.00003 2.12379 A23 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A24 2.04992 0.00000 0.00000 -0.00002 -0.00002 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00000 1.80442 A26 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76393 0.00001 0.00000 0.00013 0.00013 1.76406 A28 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A30 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 D1 1.13010 0.00000 0.00000 0.00005 0.00005 1.13015 D2 -1.63842 0.00000 0.00000 0.00042 0.00042 -1.63801 D3 3.07186 0.00000 0.00000 0.00008 0.00008 3.07194 D4 0.30333 0.00001 0.00000 0.00046 0.00046 0.30379 D5 -0.60097 0.00000 0.00000 -0.00003 -0.00003 -0.60100 D6 2.91369 0.00000 0.00000 0.00035 0.00035 2.91404 D7 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D8 -2.09631 0.00000 0.00000 -0.00038 -0.00038 -2.09669 D9 2.17107 0.00000 0.00000 -0.00037 -0.00037 2.17070 D10 -2.17034 0.00000 0.00000 -0.00036 -0.00036 -2.17070 D11 2.01616 0.00000 0.00000 -0.00036 -0.00036 2.01580 D12 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D13 2.09705 0.00000 0.00000 -0.00036 -0.00036 2.09669 D14 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D15 -2.01544 0.00000 0.00000 -0.00035 -0.00035 -2.01580 D16 -1.13052 0.00001 0.00000 0.00037 0.00037 -1.13015 D17 -3.07196 -0.00001 0.00000 0.00002 0.00002 -3.07194 D18 0.60059 0.00001 0.00000 0.00040 0.00040 0.60100 D19 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D20 -0.30344 -0.00001 0.00000 -0.00035 -0.00035 -0.30379 D21 -2.91406 0.00000 0.00000 0.00003 0.00003 -2.91404 D22 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D23 2.09736 -0.00001 0.00000 -0.00068 -0.00068 2.09669 D24 -2.17005 0.00000 0.00000 -0.00065 -0.00065 -2.17070 D25 2.17115 0.00000 0.00000 -0.00045 -0.00045 2.17070 D26 -2.01518 -0.00001 0.00000 -0.00061 -0.00061 -2.01580 D27 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D28 -2.09622 0.00000 0.00000 -0.00047 -0.00047 -2.09669 D29 0.00063 0.00000 0.00000 -0.00063 -0.00063 0.00000 D30 2.01640 0.00000 0.00000 -0.00061 -0.00061 2.01580 D31 1.12987 0.00000 0.00000 0.00028 0.00028 1.13015 D32 -1.63846 0.00000 0.00000 0.00045 0.00045 -1.63801 D33 -0.60116 0.00000 0.00000 0.00016 0.00016 -0.60100 D34 2.91370 0.00000 0.00000 0.00034 0.00034 2.91404 D35 3.07145 0.00001 0.00000 0.00049 0.00049 3.07194 D36 0.30312 0.00001 0.00000 0.00067 0.00067 0.30379 D37 -1.13030 0.00000 0.00000 0.00015 0.00015 -1.13015 D38 0.60085 0.00000 0.00000 0.00015 0.00015 0.60100 D39 -3.07195 0.00000 0.00000 0.00001 0.00001 -3.07194 D40 1.63803 0.00000 0.00000 -0.00003 -0.00003 1.63801 D41 -2.91401 0.00000 0.00000 -0.00002 -0.00002 -2.91404 D42 -0.30362 -0.00001 0.00000 -0.00017 -0.00017 -0.30379 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-2.844531D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 -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) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -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) 103.3831 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6417 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8537 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0718 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3916 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6866 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6836 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4544 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4536 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3801 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6437 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8566 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0583 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3944 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6889 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3876 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.384 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0635 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8648 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6353 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.688 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6858 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4507 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4516 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3852 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3939 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.066 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8535 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6418 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6875 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7501 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8747 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0045 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3797 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.433 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9421 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0215 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1098 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3931 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3515 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5172 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.02 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.152 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0207 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4764 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7742 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0106 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4114 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8508 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3856 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9635 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0296 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1702 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3347 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3979 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4615 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0337 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1043 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0363 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5314 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7368 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8769 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4437 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9427 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.981 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3674 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7612 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4259 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0098 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8523 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9606 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RHF|3-21G|C6H10|ALN09|28-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||boa t_QST2fail||0,1|C,-0.6176849353,0.585049016,-2.6557108381|C,0.33009384 56,1.0609263582,-1.7704524278|C,0.7867885618,0.2949814574,-0.715394619 3|C,-0.9525129555,0.0483864584,0.5069028736|C,-1.9291205247,0.74004416 29,-0.1832141666|C,-2.3569692777,0.3376367124,-1.4335842882|H,-0.99679 26294,1.2305944352,-3.4256989002|H,0.4486753989,2.1282054152,-1.696721 2219|H,-2.0992482514,1.7663927218,0.0929169913|H,-2.3953646244,-0.7128 181399,-1.6551263877|H,-3.0713242984,0.9352259561,-1.9682936745|H,-0.6 13866221,-0.4592951968,-2.9073812938|H,1.4759008527,0.7198523177,-0.00 974739|H,0.8771541433,-0.7673484338,-0.8468974995|H,-0.9040854393,-1.0 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 17:38:41 2013.